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#$Date: 2025-08-22 01:24:23 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/95/7119593.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_7119593
loop_
_publ_author_name
'Kundu, Subrata'
'Mohapatra, Chandrajeet'
'Samuel, Prinson P.'
'Kretsch, Johannes'
'Walawalkar, M. G.'
'Herbst-Irmer, Regine'
'Stalke, Dietmar'
'De, Sriman'
'Koley, Debasis'
'Roesky, Herbert W.'
_publ_section_title
;
 An unprecedented 1,4-diphospha-2,3-disila butadiene (-P[double bond,
 length as m-dash]Si-Si[double bond, length as m-dash]P-) derivative and a
 1,3-diphospha-2-silaallyl anion, each stabilized by the amidinate ligand.
;
_journal_issue                   1
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              192
_journal_page_last               195
_journal_paper_doi               10.1039/c6cc09171g
_journal_volume                  53
_journal_year                    2016
_chemical_formula_moiety         'C45 H69 N2 P2 Si C16 H32 K O7'
_chemical_formula_sum            'C61 H101 K N2 O7 P2 Si'
_chemical_formula_weight         1103.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-01 deposited with the CCDC.
2016-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                101.050(10)
_cell_angle_beta                 103.860(10)
_cell_angle_gamma                100.660(10)
_cell_formula_units_Z            2
_cell_length_a                   10.771(3)
_cell_length_b                   13.848(3)
_cell_length_c                   22.433(5)
_cell_measurement_reflns_used    9779
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.149
_cell_measurement_theta_min      2.2185
_cell_volume                     3093.4(13)
_computing_cell_refinement       'SAINT V8.34A'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.34A'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'SHELXT (G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0224
_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       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            127873
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         20.289
_diffrn_reflns_theta_min         1.523
_diffrn_source                   'INCOATEC Microsource'
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.7138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.152
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         12250
_refine_ls_number_restraints     1901
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0312P)²+1.8591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0813
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10530
_reflns_number_total             12250
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc09171g2.cif
_cod_data_source_block           sub6
_cod_database_code               7119593
_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   0.953
_shelx_estimated_absorpt_t_max   0.983
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 0.62464(3) 0.65116(2) 0.50900(2) 0.02056(8) Uani 1 1 d . U . . .
P1 P 0.06766(4) 0.52939(3) 0.74178(2) 0.01184(8) Uani 1 1 d . U . . .
P2 P 0.29202(4) 0.72928(3) 0.73266(2) 0.01270(8) Uani 1 1 d . U . . .
Si1 Si 0.22808(4) 0.65556(3) 0.80084(2) 0.00999(8) Uani 1 1 d . U . . .
N1 N 0.34003(11) 0.62840(8) 0.87104(5) 0.0119(2) Uani 1 1 d . U . . .
N2 N 0.22098(11) 0.73585(8) 0.87727(5) 0.0118(2) Uani 1 1 d . U . . .
C1 C 0.30834(13) 0.69641(10) 0.91175(6) 0.0118(3) Uani 1 1 d . U . . .
C2 C 0.36262(14) 0.72462(10) 0.98210(6) 0.0126(3) Uani 1 1 d . U . . .
C3 C 0.46628(14) 0.81002(11) 1.01126(7) 0.0166(3) Uani 1 1 d . U . . .
H3 H 0.5005 0.8505 0.9864 0.020 Uiso 1 1 calc R U . . .
C4 C 0.51965(15) 0.83614(11) 1.07651(7) 0.0194(3) Uani 1 1 d . U . . .
H4 H 0.5906 0.8943 1.0962 0.023 Uiso 1 1 calc R U . . .
C5 C 0.46996(15) 0.77779(11) 1.11292(7) 0.0196(3) Uani 1 1 d . U . . .
H5 H 0.5073 0.7955 1.1576 0.023 Uiso 1 1 calc R U . . .
C6 C 0.36559(15) 0.69340(11) 1.08427(7) 0.0191(3) Uani 1 1 d . U . . .
H6 H 0.3306 0.6539 1.1094 0.023 Uiso 1 1 calc R U . . .
C7 C 0.31201(14) 0.66644(11) 1.01880(7) 0.0155(3) Uani 1 1 d . U . . .
H7 H 0.2409 0.6083 0.9992 0.019 Uiso 1 1 calc R U . . .
C8 C 0.16316(14) 0.82189(10) 0.89570(6) 0.0136(3) Uani 1 1 d . U . . .
C9 C 0.03603(14) 0.80567(11) 0.84274(7) 0.0188(3) Uani 1 1 d . U . . .
H9A H 0.0551 0.7950 0.8017 0.028 Uiso 1 1 calc R U . . .
H9B H -0.0001 0.8656 0.8492 0.028 Uiso 1 1 calc R U . . .
H9C H -0.0283 0.7460 0.8434 0.028 Uiso 1 1 calc R U . . .
C10 C 0.25928(15) 0.92099(10) 0.89970(7) 0.0171(3) Uani 1 1 d . U . . .
H10A H 0.2800 0.9178 0.8593 0.026 Uiso 1 1 calc R U . . .
H10B H 0.3405 0.9307 0.9336 0.026 Uiso 1 1 calc R U . . .
H10C H 0.2189 0.9779 0.9088 0.026 Uiso 1 1 calc R U . . .
C12 C 0.42706(14) 0.55832(10) 0.88316(6) 0.0137(3) Uani 1 1 d . U . . .
C11 C 0.12946(16) 0.82674(11) 0.95872(7) 0.0199(3) Uani 1 1 d . U . . .
H11A H 0.0781 0.8774 0.9648 0.030 Uiso 1 1 calc R U . . .
H11B H 0.2111 0.8457 0.9936 0.030 Uiso 1 1 calc R U . . .
H11C H 0.0777 0.7602 0.9580 0.030 Uiso 1 1 calc R U . . .
C15 C 0.36265(15) 0.47308(11) 0.90867(7) 0.0174(3) Uani 1 1 d . U . . .
H15A H 0.2734 0.4411 0.8808 0.026 Uiso 1 1 calc R U . . .
H15B H 0.3583 0.5013 0.9514 0.026 Uiso 1 1 calc R U . . .
H15C H 0.4151 0.4224 0.9101 0.026 Uiso 1 1 calc R U . . .
C14 C 0.56219(14) 0.61406(11) 0.92944(7) 0.0176(3) Uani 1 1 d . U . . .
H14A H 0.6218 0.5684 0.9302 0.026 Uiso 1 1 calc R U . . .
H14B H 0.5527 0.6359 0.9720 0.026 Uiso 1 1 calc R U . . .
H14C H 0.5985 0.6735 0.9158 0.026 Uiso 1 1 calc R U . . .
C13 C 0.44420(15) 0.51390(11) 0.81865(7) 0.0180(3) Uani 1 1 d . U . . .
H13A H 0.3576 0.4800 0.7886 0.027 Uiso 1 1 calc R U . . .
H13B H 0.4984 0.4646 0.8229 0.027 Uiso 1 1 calc R U . . .
H13C H 0.4876 0.5685 0.8031 0.027 Uiso 1 1 calc R U . . .
C16 C 0.05263(13) 0.43094(10) 0.78815(6) 0.0119(3) Uani 1 1 d . U . . .
C17 C 0.08769(13) 0.33843(10) 0.76937(6) 0.0131(3) Uani 1 1 d . U . . .
C18 C 0.07341(14) 0.26338(10) 0.80278(7) 0.0144(3) Uani 1 1 d . U . . .
H18 H 0.0982 0.2022 0.7894 0.017 Uiso 1 1 calc R U . . .
C19 C 0.02422(13) 0.27557(10) 0.85477(7) 0.0142(3) Uani 1 1 d . U . . .
C20 C -0.01577(13) 0.36448(10) 0.87154(6) 0.0138(3) Uani 1 1 d . U . . .
H20 H -0.0521 0.3734 0.9063 0.017 Uiso 1 1 calc R U . . .
C21 C -0.00459(13) 0.44100(10) 0.83938(6) 0.0116(3) Uani 1 1 d . U . . .
C22 C 0.13767(15) 0.31582(11) 0.71129(7) 0.0171(3) Uani 1 1 d . U . . .
H22 H 0.1729 0.3823 0.7028 0.021 Uiso 1 1 calc R U . . .
C23 C 0.02273(18) 0.25597(14) 0.65364(7) 0.0303(4) Uani 1 1 d . U . . .
H23A H 0.0544 0.2445 0.6160 0.045 Uiso 1 1 calc R U . . .
H23B H -0.0450 0.2944 0.6472 0.045 Uiso 1 1 calc R U . . .
H23C H -0.0149 0.1906 0.6607 0.045 Uiso 1 1 calc R U . . .
C24 C 0.24841(17) 0.26014(12) 0.71905(8) 0.0261(4) Uani 1 1 d . U . . .
H24A H 0.2130 0.1903 0.7202 0.039 Uiso 1 1 calc R U . . .
H24B H 0.3174 0.2949 0.7586 0.039 Uiso 1 1 calc R U . . .
H24C H 0.2857 0.2595 0.6832 0.039 Uiso 1 1 calc R U . . .
C25 C 0.01963(15) 0.20031(11) 0.89604(7) 0.0183(3) Uani 1 1 d . U . . .
H25 H -0.0553 0.2051 0.9146 0.022 Uiso 1 1 calc R U . . .
C26 C 0.14608(17) 0.23083(13) 0.95085(7) 0.0276(4) Uani 1 1 d . U . . .
H26A H 0.2212 0.2245 0.9342 0.041 Uiso 1 1 calc R U . . .
H26B H 0.1393 0.1863 0.9796 0.041 Uiso 1 1 calc R U . . .
H26C H 0.1589 0.3012 0.9739 0.041 Uiso 1 1 calc R U . . .
C27 C -0.00308(17) 0.09019(11) 0.86051(8) 0.0250(3) Uani 1 1 d . U . . .
H27A H -0.0823 0.0722 0.8243 0.037 Uiso 1 1 calc R U . . .
H27B H -0.0148 0.0460 0.8890 0.037 Uiso 1 1 calc R U . . .
H27C H 0.0732 0.0816 0.8453 0.037 Uiso 1 1 calc R U . . .
C28 C -0.05991(14) 0.53218(10) 0.85788(6) 0.0135(3) Uani 1 1 d . U . . .
H28 H 0.0017 0.5934 0.8548 0.016 Uiso 1 1 calc R U . . .
C29 C -0.19397(14) 0.52044(11) 0.81066(7) 0.0192(3) Uani 1 1 d . U . . .
H29A H -0.1843 0.5121 0.7677 0.029 Uiso 1 1 calc R U . . .
H29B H -0.2267 0.5810 0.8216 0.029 Uiso 1 1 calc R U . . .
H29C H -0.2566 0.4607 0.8125 0.029 Uiso 1 1 calc R U . . .
C30 C -0.07424(15) 0.55279(11) 0.92506(7) 0.0181(3) Uani 1 1 d . U . . .
H30A H -0.1008 0.6167 0.9345 0.027 Uiso 1 1 calc R U . . .
H30B H 0.0103 0.5576 0.9554 0.027 Uiso 1 1 calc R U . . .
H30C H -0.1414 0.4973 0.9283 0.027 Uiso 1 1 calc R U . . .
C31 C 0.38567(13) 0.86558(10) 0.75813(6) 0.0117(3) Uani 1 1 d . U . . .
C32 C 0.51502(14) 0.90173(10) 0.80026(6) 0.0128(3) Uani 1 1 d . U . . .
C33 C 0.59520(14) 0.99258(10) 0.79958(6) 0.0144(3) Uani 1 1 d . U . . .
H33 H 0.6819 1.0144 0.8278 0.017 Uiso 1 1 calc R U . . .
C34 C 0.55409(14) 1.05289(10) 0.75948(6) 0.0139(3) Uani 1 1 d . U . . .
C35 C 0.42381(14) 1.02285(10) 0.72278(6) 0.0149(3) Uani 1 1 d . U . . .
H35 H 0.3906 1.0653 0.6976 0.018 Uiso 1 1 calc R U . . .
C36 C 0.33948(14) 0.93213(10) 0.72159(6) 0.0133(3) Uani 1 1 d . U . . .
C37 C 0.57365(14) 0.84102(11) 0.84476(7) 0.0153(3) Uani 1 1 d . U . . .
H37 H 0.4992 0.7932 0.8513 0.018 Uiso 1 1 calc R U . . .
C38 C 0.65561(16) 0.77808(12) 0.81464(8) 0.0244(3) Uani 1 1 d . U . . .
H38A H 0.5997 0.7322 0.7744 0.037 Uiso 1 1 calc R U . . .
H38B H 0.6914 0.7383 0.8433 0.037 Uiso 1 1 calc R U . . .
H38C H 0.7283 0.8234 0.8069 0.037 Uiso 1 1 calc R U . . .
C39 C 0.65798(15) 0.90815(12) 0.90987(7) 0.0224(3) Uani 1 1 d . U . . .
H39A H 0.7388 0.9484 0.9055 0.034 Uiso 1 1 calc R U . . .
H39B H 0.6809 0.8653 0.9388 0.034 Uiso 1 1 calc R U . . .
H39C H 0.6081 0.9536 0.9268 0.034 Uiso 1 1 calc R U . . .
C40 C 0.65355(15) 1.14363(11) 0.75544(7) 0.0174(3) Uani 1 1 d . U . . .
H40 H 0.7170 1.1733 0.7986 0.021 Uiso 1 1 calc R U . . .
C41 C 0.73211(16) 1.10833(12) 0.71046(8) 0.0262(4) Uani 1 1 d . U . . .
H41A H 0.6729 1.0810 0.6674 0.039 Uiso 1 1 calc R U . . .
H41B H 0.7726 1.0555 0.7242 0.039 Uiso 1 1 calc R U . . .
H41C H 0.8011 1.1659 0.7110 0.039 Uiso 1 1 calc R U . . .
C42 C 0.59512(16) 1.22819(11) 0.73460(7) 0.0232(3) Uani 1 1 d . U . . .
H42A H 0.6665 1.2854 0.7369 0.035 Uiso 1 1 calc R U . . .
H42B H 0.5432 1.2506 0.7626 0.035 Uiso 1 1 calc R U . . .
H42C H 0.5382 1.2029 0.6909 0.035 Uiso 1 1 calc R U . . .
C43 C 0.19679(14) 0.90759(11) 0.68099(7) 0.0190(3) Uani 1 1 d . U . . .
H43 H 0.1636 0.8321 0.6686 0.023 Uiso 1 1 calc R U . . .
C44 C 0.11200(16) 0.95061(14) 0.71943(8) 0.0308(4) Uani 1 1 d . U . . .
H44A H 0.0202 0.9326 0.6932 0.046 Uiso 1 1 calc R U . . .
H44B H 0.1436 1.0246 0.7334 0.046 Uiso 1 1 calc R U . . .
H44C H 0.1175 0.9223 0.7565 0.046 Uiso 1 1 calc R U . . .
C45 C 0.17822(16) 0.94422(13) 0.61994(7) 0.0252(3) Uani 1 1 d . U . . .
H45A H 0.2385 0.9215 0.5969 0.038 Uiso 1 1 calc R U . . .
H45B H 0.1972 1.0185 0.6305 0.038 Uiso 1 1 calc R U . . .
H45C H 0.0871 0.9162 0.5933 0.038 Uiso 1 1 calc R U . . .
O1 O 0.55469(19) 0.7556(2) 0.60822(9) 0.0226(4) Uani 0.925(4) 1 d D U P A 1
C46 C 0.4508(2) 0.80498(19) 0.59320(12) 0.0241(5) Uani 0.925(4) 1 d D U P A 1
H46A H 0.4812 0.8650 0.5779 0.029 Uiso 0.925(4) 1 calc R U P A 1
H46B H 0.4231 0.8280 0.6314 0.029 Uiso 0.925(4) 1 calc R U P A 1
C47 C 0.3374(2) 0.73156(18) 0.54284(11) 0.0245(5) Uani 0.925(4) 1 d D U P A 1
H47A H 0.3075 0.6715 0.5582 0.029 Uiso 0.925(4) 1 calc R U P A 1
H47B H 0.2629 0.7639 0.5327 0.029 Uiso 0.925(4) 1 calc R U P A 1
O2 O 0.37741(17) 0.70123(16) 0.48772(9) 0.0222(4) Uani 0.925(4) 1 d D U P A 1
C48 C 0.2748(2) 0.6268(2) 0.43936(11) 0.0228(4) Uani 0.925(4) 1 d D U P A 1
H48A H 0.1944 0.6526 0.4296 0.027 Uiso 0.925(4) 1 calc R U P A 1
H48B H 0.2535 0.5643 0.4539 0.027 Uiso 0.925(4) 1 calc R U P A 1
C49 C 0.32058(19) 0.60391(16) 0.38133(9) 0.0254(4) Uani 0.925(4) 1 d D U P A 1
H49A H 0.2467 0.5594 0.3456 0.030 Uiso 0.925(4) 1 calc R U P A 1
H49B H 0.3508 0.6676 0.3695 0.030 Uiso 0.925(4) 1 calc R U P A 1
O3 O 0.42574(14) 0.55505(12) 0.39351(6) 0.0237(3) Uani 0.925(4) 1 d D U P A 1
C50 C 0.47915(18) 0.53813(16) 0.34091(8) 0.0260(5) Uani 0.925(4) 1 d D U P A 1
H50A H 0.5082 0.6034 0.3305 0.031 Uiso 0.925(4) 1 calc R U P A 1
H50B H 0.4103 0.4926 0.3034 0.031 Uiso 0.925(4) 1 calc R U P A 1
C51 C 0.5931(2) 0.49155(16) 0.35641(9) 0.0274(5) Uani 0.925(4) 1 d D U P A 1
H51A H 0.5670 0.4296 0.3708 0.033 Uiso 0.925(4) 1 calc R U P A 1
H51B H 0.6233 0.4726 0.3184 0.033 Uiso 0.925(4) 1 calc R U P A 1
O4 O 0.69677(18) 0.5648(2) 0.40576(8) 0.0249(4) Uani 0.925(4) 1 d D U P A 1
C52 C 0.81534(19) 0.53067(19) 0.41529(10) 0.0200(4) Uani 0.925(4) 1 d D U P A 1
H52A H 0.8478 0.5288 0.3775 0.024 Uiso 0.925(4) 1 calc R U P A 1
H52B H 0.7983 0.4613 0.4218 0.024 Uiso 0.925(4) 1 calc R U P A 1
C53 C 0.9167(2) 0.6015(2) 0.47217(10) 0.0203(4) Uani 0.925(4) 1 d D U P A 1
H53A H 1.0006 0.5800 0.4783 0.024 Uiso 0.925(4) 1 calc R U P A 1
H53B H 0.9330 0.6709 0.4657 0.024 Uiso 0.925(4) 1 calc R U P A 1
O5 O 0.87125(16) 0.60100(17) 0.52668(8) 0.0184(3) Uani 0.925(4) 1 d D U P A 1
C54 C 0.9696(2) 0.6599(2) 0.58364(10) 0.0203(4) Uani 0.925(4) 1 d D U P A 1
H54A H 1.0081 0.7268 0.5776 0.024 Uiso 0.925(4) 1 calc R U P A 1
H54B H 1.0411 0.6248 0.5938 0.024 Uiso 0.925(4) 1 calc R U P A 1
C55 C 0.9080(2) 0.67418(18) 0.63700(10) 0.0200(4) Uani 0.925(4) 1 d D U P A 1
H55A H 0.8622 0.6076 0.6406 0.024 Uiso 0.925(4) 1 calc R U P A 1
H55B H 0.9769 0.7080 0.6775 0.024 Uiso 0.925(4) 1 calc R U P A 1
O6 O 0.8164(2) 0.7350(2) 0.62419(8) 0.0206(3) Uani 0.925(4) 1 d D U P A 1
C56 C 0.7634(3) 0.7598(2) 0.67603(11) 0.0248(5) Uani 0.925(4) 1 d D U P A 1
H56A H 0.8348 0.8003 0.7142 0.030 Uiso 0.925(4) 1 calc R U P A 1
H56B H 0.7215 0.6969 0.6856 0.030 Uiso 0.925(4) 1 calc R U P A 1
C57 C 0.6630(3) 0.8196(2) 0.65850(12) 0.0256(5) Uani 0.925(4) 1 d D U P A 1
H57A H 0.6326 0.8444 0.6956 0.031 Uiso 0.925(4) 1 calc R U P A 1
H57B H 0.7028 0.8790 0.6449 0.031 Uiso 0.925(4) 1 calc R U P A 1
O7 O 0.68539(12) 0.82762(9) 0.47876(7) 0.0388(3) Uani 1 1 d . U . . .
C58 C 0.81979(18) 0.88136(15) 0.50110(11) 0.0424(5) Uani 1 1 d . U . . .
H58A H 0.8574 0.8846 0.4652 0.051 Uiso 1 1 calc R U . . .
H58B H 0.8714 0.8473 0.5295 0.051 Uiso 1 1 calc R U . . .
C59 C 0.8236(2) 0.98656(15) 0.53663(9) 0.0416(5) Uani 1 1 d . U . . .
H59A H 0.8824 1.0386 0.5247 0.050 Uiso 1 1 calc R U . . .
H59B H 0.8547 0.9947 0.5830 0.050 Uiso 1 1 calc R U . . .
C60 C 0.68116(19) 0.99500(14) 0.51661(9) 0.0341(4) Uani 1 1 d . U . . .
H60A H 0.6420 0.9969 0.5524 0.041 Uiso 1 1 calc R U . . .
H60B H 0.6756 1.0568 0.5011 0.041 Uiso 1 1 calc R U . . .
C61 C 0.61216(17) 0.90042(13) 0.46404(8) 0.0306(4) Uani 1 1 d . U . . .
H61A H 0.5193 0.8770 0.4636 0.037 Uiso 1 1 calc R U . . .
H61B H 0.6142 0.9130 0.4223 0.037 Uiso 1 1 calc R U . . .
O1A O 0.534(2) 0.751(3) 0.6044(11) 0.025(3) Uani 0.075(4) 1 d D U P A 2
C46A C 0.421(3) 0.786(2) 0.5812(15) 0.023(3) Uani 0.075(4) 1 d D U P A 2
H46C H 0.4451 0.8445 0.5635 0.028 Uiso 0.075(4) 1 calc R U P A 2
H46D H 0.3836 0.8083 0.6163 0.028 Uiso 0.075(4) 1 calc R U P A 2
C47A C 0.321(3) 0.703(3) 0.5312(12) 0.026(3) Uani 0.075(4) 1 d D U P A 2
H47C H 0.3030 0.6415 0.5475 0.031 Uiso 0.075(4) 1 calc R U P A 2
H47D H 0.2375 0.7237 0.5184 0.031 Uiso 0.075(4) 1 calc R U P A 2
O2A O 0.371(2) 0.681(2) 0.4790(11) 0.023(3) Uani 0.075(4) 1 d D U P A 2
C48A C 0.280(2) 0.609(3) 0.4266(13) 0.024(3) Uani 0.075(4) 1 d D U P A 2
H48C H 0.2078 0.6393 0.4087 0.029 Uiso 0.075(4) 1 calc R U P A 2
H48D H 0.2410 0.5507 0.4414 0.029 Uiso 0.075(4) 1 calc R U P A 2
C49A C 0.3373(19) 0.571(2) 0.3759(9) 0.025(2) Uani 0.075(4) 1 d D U P A 2
H49C H 0.2679 0.5224 0.3399 0.030 Uiso 0.075(4) 1 calc R U P A 2
H49D H 0.3770 0.6281 0.3604 0.030 Uiso 0.075(4) 1 calc R U P A 2
O3A O 0.4375(15) 0.5213(15) 0.4019(7) 0.028(3) Uani 0.075(4) 1 d D U P A 2
C50A C 0.4931(17) 0.4766(17) 0.3564(8) 0.032(5) Uani 0.075(4) 1 d D U P A 2
H50C H 0.4347 0.4736 0.3143 0.038 Uiso 0.075(4) 1 calc R U P A 2
H50D H 0.4884 0.4057 0.3593 0.038 Uiso 0.075(4) 1 calc R U P A 2
C51A C 0.6295(18) 0.520(2) 0.3566(8) 0.033(3) Uani 0.075(4) 1 d D U P A 2
H51C H 0.6615 0.4668 0.3331 0.040 Uiso 0.075(4) 1 calc R U P A 2
H51D H 0.6275 0.5743 0.3332 0.040 Uiso 0.075(4) 1 calc R U P A 2
O4A O 0.7181(18) 0.561(3) 0.4151(9) 0.026(3) Uani 0.075(4) 1 d D U P A 2
C52A C 0.846(2) 0.546(3) 0.4290(11) 0.020(3) Uani 0.075(4) 1 d D U P A 2
H52C H 0.8826 0.5548 0.3935 0.024 Uiso 0.075(4) 1 calc R U P A 2
H52D H 0.8409 0.4747 0.4322 0.024 Uiso 0.075(4) 1 calc R U P A 2
C53A C 0.9355(18) 0.614(3) 0.4881(10) 0.021(3) Uani 0.075(4) 1 d D U P A 2
H53C H 1.0189 0.5924 0.4984 0.025 Uiso 0.075(4) 1 calc R U P A 2
H53D H 0.9566 0.6837 0.4817 0.025 Uiso 0.075(4) 1 calc R U P A 2
O5A O 0.8810(19) 0.616(2) 0.5392(9) 0.019(2) Uani 0.075(4) 1 d D U P A 2
C54A C 0.967(3) 0.670(3) 0.5984(11) 0.022(3) Uani 0.075(4) 1 d D U P A 2
H54C H 1.0182 0.7342 0.5938 0.026 Uiso 0.075(4) 1 calc R U P A 2
H54D H 1.0306 0.6298 0.6122 0.026 Uiso 0.075(4) 1 calc R U P A 2
C55A C 0.902(2) 0.695(3) 0.6483(9) 0.019(3) Uani 0.075(4) 1 d D U P A 2
H55C H 0.8627 0.6312 0.6580 0.023 Uiso 0.075(4) 1 calc R U P A 2
H55D H 0.9690 0.7379 0.6874 0.023 Uiso 0.075(4) 1 calc R U P A 2
O6A O 0.804(2) 0.745(3) 0.6294(9) 0.022(2) Uani 0.075(4) 1 d D U P A 2
C56A C 0.741(3) 0.776(3) 0.6753(12) 0.024(3) Uani 0.075(4) 1 d D U P A 2
H56C H 0.8061 0.8230 0.7133 0.029 Uiso 0.075(4) 1 calc R U P A 2
H56D H 0.6997 0.7159 0.6880 0.029 Uiso 0.075(4) 1 calc R U P A 2
C57A C 0.637(3) 0.827(3) 0.6493(18) 0.024(3) Uani 0.075(4) 1 d D U P A 2
H57C H 0.6051 0.8607 0.6836 0.029 Uiso 0.075(4) 1 calc R U P A 2
H57D H 0.6733 0.8788 0.6289 0.029 Uiso 0.075(4) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0522 0.0431 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0667 0.0580 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.1399 0.1562 '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_3
O7 K1 O4A 89.7(9) .
O7 K1 O5A 98.0(7) .
O4A K1 O5A 60.0(4) .
O7 K1 O4 87.11(7) .
O7 K1 O1 87.12(8) .
O4 K1 O1 174.16(10) .
O7 K1 O6A 87.1(9) .
O4A K1 O6A 118.5(6) .
O5A K1 O6A 59.8(4) .
O7 K1 O6 88.19(7) .
O4 K1 O6 119.10(5) .
O1 K1 O6 61.58(5) .
O7 K1 O3A 105.7(4) .
O4A K1 O3A 63.4(4) .
O5A K1 O3A 117.6(5) .
O6A K1 O3A 167.2(10) .
O7 K1 O2 79.68(6) .
O4 K1 O2 118.21(5) .
O1 K1 O2 59.74(5) .
O6 K1 O2 120.43(5) .
O7 K1 O5 99.56(6) .
O4 K1 O5 60.28(4) .
O1 K1 O5 121.70(5) .
O6 K1 O5 60.87(4) .
O2 K1 O5 178.40(6) .
O7 K1 O3 95.07(5) .
O4 K1 O3 61.17(5) .
O1 K1 O3 118.53(5) .
O6 K1 O3 176.73(7) .
O2 K1 O3 60.38(4) .
O5 K1 O3 118.38(4) .
O7 K1 O1A 88.1(10) .
O4A K1 O1A 177.7(13) .
O5A K1 O1A 119.8(5) .
O6A K1 O1A 60.8(4) .
O3A K1 O1A 117.8(6) .
C16 P1 Si1 106.86(5) .
C31 P2 Si1 120.04(5) .
N2 Si1 N1 69.27(5) .
N2 Si1 P1 122.80(4) .
N1 Si1 P1 115.76(4) .
N2 Si1 P2 119.14(4) .
N1 Si1 P2 125.56(4) .
P1 Si1 P2 103.12(2) .
N2 Si1 C1 34.69(5) .
N1 Si1 C1 34.58(5) .
P1 Si1 C1 126.69(4) .
P2 Si1 C1 130.19(4) .
C1 N1 C12 129.96(11) .
C1 N1 Si1 91.94(9) .
C12 N1 Si1 138.02(9) .
C1 N2 C8 131.07(11) .
C1 N2 Si1 92.00(9) .
C8 N2 Si1 136.20(9) .
N1 C1 N2 106.78(12) .
N1 C1 C2 126.45(12) .
N2 C1 C2 126.75(12) .
N1 C1 Si1 53.48(7) .
N2 C1 Si1 53.31(7) .
C2 C1 Si1 178.33(10) .
C7 C2 C3 119.66(13) .
C7 C2 C1 120.95(12) .
C3 C2 C1 119.38(12) .
C4 C3 C2 120.12(13) .
C4 C3 H3 119.9 .
C2 C3 H3 119.9 .
C5 C4 C3 120.18(14) .
C5 C4 H4 119.9 .
C3 C4 H4 119.9 .
C4 C5 C6 120.01(13) .
C4 C5 H5 120.0 .
C6 C5 H5 120.0 .
C5 C6 C7 120.11(13) .
C5 C6 H6 119.9 .
C7 C6 H6 119.9 .
C2 C7 C6 119.91(13) .
C2 C7 H7 120.0 .
C6 C7 H7 120.0 .
N2 C8 C9 105.83(11) .
N2 C8 C10 109.04(11) .
C9 C8 C10 110.00(12) .
N2 C8 C11 113.29(11) .
C9 C8 C11 108.86(12) .
C10 C8 C11 109.73(11) .
C8 C9 H9A 109.5 .
C8 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
C8 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
C8 C10 H10A 109.5 .
C8 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C8 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
N1 C12 C13 105.11(11) .
N1 C12 C14 111.92(11) .
C13 C12 C14 109.32(12) .
N1 C12 C15 110.97(11) .
C13 C12 C15 109.83(12) .
C14 C12 C15 109.58(11) .
C8 C11 H11A 109.5 .
C8 C11 H11B 109.5 .
H11A C11 H11B 109.5 .
C8 C11 H11C 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
C12 C15 H15A 109.5 .
C12 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C12 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C12 C14 H14A 109.5 .
C12 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C12 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C12 C13 H13A 109.5 .
C12 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C12 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C17 C16 C21 117.22(12) .
C17 C16 P1 120.27(10) .
C21 C16 P1 122.27(10) .
C18 C17 C16 120.61(12) .
C18 C17 C22 117.87(12) .
C16 C17 C22 121.50(12) .
C19 C18 C17 122.02(13) .
C19 C18 H18 119.0 .
C17 C18 H18 119.0 .
C18 C19 C20 117.43(12) .
C18 C19 C25 123.45(13) .
C20 C19 C25 119.03(13) .
C19 C20 C21 122.62(13) .
C19 C20 H20 118.7 .
C21 C20 H20 118.7 .
C20 C21 C16 119.94(12) .
C20 C21 C28 119.04(12) .
C16 C21 C28 120.95(12) .
C17 C22 C23 109.67(12) .
C17 C22 C24 114.57(12) .
C23 C22 C24 109.98(13) .
C17 C22 H22 107.4 .
C23 C22 H22 107.4 .
C24 C22 H22 107.4 .
C22 C23 H23A 109.5 .
C22 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C22 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C22 C24 H24A 109.5 .
C22 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C22 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C19 C25 C27 114.40(12) .
C19 C25 C26 109.61(12) .
C27 C25 C26 110.06(13) .
C19 C25 H25 107.5 .
C27 C25 H25 107.5 .
C26 C25 H25 107.5 .
C25 C26 H26A 109.5 .
C25 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C25 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C25 C27 H27A 109.5 .
C25 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C25 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C21 C28 C30 115.12(11) .
C21 C28 C29 109.96(11) .
C30 C28 C29 108.96(12) .
C21 C28 H28 107.5 .
C30 C28 H28 107.5 .
C29 C28 H28 107.5 .
C28 C29 H29A 109.5 .
C28 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C28 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C28 C30 H30A 109.5 .
C28 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C28 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C32 C31 C36 116.41(12) .
C32 C31 P2 124.18(10) .
C36 C31 P2 117.47(10) .
C33 C32 C31 120.29(12) .
C33 C32 C37 117.75(12) .
C31 C32 C37 121.87(12) .
C34 C33 C32 122.99(13) .
C34 C33 H33 118.5 .
C32 C33 H33 118.5 .
C35 C34 C33 116.74(13) .
C35 C34 C40 123.64(13) .
C33 C34 C40 119.54(13) .
C34 C35 C36 122.26(13) .
C34 C35 H35 118.9 .
C36 C35 H35 118.9 .
C35 C36 C31 120.72(13) .
C35 C36 C43 118.07(12) .
C31 C36 C43 121.20(12) .
C32 C37 C38 110.19(12) .
C32 C37 C39 112.72(12) .
C38 C37 C39 109.88(13) .
C32 C37 H37 108.0 .
C38 C37 H37 108.0 .
C39 C37 H37 108.0 .
C37 C38 H38A 109.5 .
C37 C38 H38B 109.5 .
H38A C38 H38B 109.5 .
C37 C38 H38C 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
C37 C39 H39A 109.5 .
C37 C39 H39B 109.5 .
H39A C39 H39B 109.5 .
C37 C39 H39C 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
C34 C40 C42 115.26(13) .
C34 C40 C41 109.91(12) .
C42 C40 C41 108.68(12) .
C34 C40 H40 107.6 .
C42 C40 H40 107.6 .
C41 C40 H40 107.6 .
C40 C41 H41A 109.5 .
C40 C41 H41B 109.5 .
H41A C41 H41B 109.5 .
C40 C41 H41C 109.5 .
H41A C41 H41C 109.5 .
H41B C41 H41C 109.5 .
C40 C42 H42A 109.5 .
C40 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
C40 C42 H42C 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
C44 C43 C36 110.34(13) .
C44 C43 C45 109.41(13) .
C36 C43 C45 114.43(13) .
C44 C43 H43 107.5 .
C36 C43 H43 107.5 .
C45 C43 H43 107.5 .
C43 C44 H44A 109.5 .
C43 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
C43 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
C43 C45 H45A 109.5 .
C43 C45 H45B 109.5 .
H45A C45 H45B 109.5 .
C43 C45 H45C 109.5 .
H45A C45 H45C 109.5 .
H45B C45 H45C 109.5 .
C57 O1 C46 111.36(17) .
C57 O1 K1 114.35(15) .
C46 O1 K1 117.57(14) .
O1 C46 C47 108.52(17) .
O1 C46 H46A 110.0 .
C47 C46 H46A 110.0 .
O1 C46 H46B 110.0 .
C47 C46 H46B 110.0 .
H46A C46 H46B 108.4 .
O2 C47 C46 109.43(17) .
O2 C47 H47A 109.8 .
C46 C47 H47A 109.8 .
O2 C47 H47B 109.8 .
C46 C47 H47B 109.8 .
H47A C47 H47B 108.2 .
C47 O2 C48 111.67(16) .
C47 O2 K1 115.44(14) .
C48 O2 K1 113.52(12) .
O2 C48 C49 108.66(17) .
O2 C48 H48A 110.0 .
C49 C48 H48A 110.0 .
O2 C48 H48B 110.0 .
C49 C48 H48B 110.0 .
H48A C48 H48B 108.3 .
O3 C49 C48 109.58(16) .
O3 C49 H49A 109.8 .
C48 C49 H49A 109.8 .
O3 C49 H49B 109.8 .
C48 C49 H49B 109.8 .
H49A C49 H49B 108.2 .
C49 O3 C50 111.65(15) .
C49 O3 K1 114.11(10) .
C50 O3 K1 112.00(10) .
O3 C50 C51 110.24(15) .
O3 C50 H50A 109.6 .
C51 C50 H50A 109.6 .
O3 C50 H50B 109.6 .
C51 C50 H50B 109.6 .
H50A C50 H50B 108.1 .
O4 C51 C50 107.85(17) .
O4 C51 H51A 110.1 .
C50 C51 H51A 110.1 .
O4 C51 H51B 110.1 .
C50 C51 H51B 110.1 .
H51A C51 H51B 108.5 .
C52 O4 C51 110.15(18) .
C52 O4 K1 119.38(11) .
C51 O4 K1 115.39(13) .
O4 C52 C53 109.05(16) .
O4 C52 H52A 109.9 .
C53 C52 H52A 109.9 .
O4 C52 H52B 109.9 .
C53 C52 H52B 109.9 .
H52A C52 H52B 108.3 .
O5 C53 C52 109.53(16) .
O5 C53 H53A 109.8 .
C52 C53 H53A 109.8 .
O5 C53 H53B 109.8 .
C52 C53 H53B 109.8 .
H53A C53 H53B 108.2 .
C53 O5 C54 112.02(15) .
C53 O5 K1 110.97(12) .
C54 O5 K1 114.57(12) .
O5 C54 C55 109.41(16) .
O5 C54 H54A 109.8 .
C55 C54 H54A 109.8 .
O5 C54 H54B 109.8 .
C55 C54 H54B 109.8 .
H54A C54 H54B 108.2 .
O6 C55 C54 108.29(17) .
O6 C55 H55A 110.0 .
C54 C55 H55A 110.0 .
O6 C55 H55B 110.0 .
C54 C55 H55B 110.0 .
H55A C55 H55B 108.4 .
C56 O6 C55 111.23(17) .
C56 O6 K1 113.30(14) .
C55 O6 K1 112.50(12) .
O6 C56 C57 108.73(17) .
O6 C56 H56A 109.9 .
C57 C56 H56A 109.9 .
O6 C56 H56B 109.9 .
C57 C56 H56B 109.9 .
H56A C56 H56B 108.3 .
O1 C57 C56 108.61(18) .
O1 C57 H57A 110.0 .
C56 C57 H57A 110.0 .
O1 C57 H57B 110.0 .
C56 C57 H57B 110.0 .
H57A C57 H57B 108.3 .
C58 O7 C61 106.00(13) .
C58 O7 K1 116.70(11) .
C61 O7 K1 133.28(10) .
O7 C58 C59 106.64(16) .
O7 C58 K1 42.33(8) .
C59 C58 K1 126.31(14) .
O7 C58 H58A 110.4 .
C59 C58 H58A 110.4 .
K1 C58 H58A 120.9 .
O7 C58 H58B 110.4 .
C59 C58 H58B 110.4 .
K1 C58 H58B 68.3 .
H58A C58 H58B 108.6 .
C58 C59 C60 104.26(15) .
C58 C59 H59A 110.9 .
C60 C59 H59A 110.9 .
C58 C59 H59B 110.9 .
C60 C59 H59B 110.9 .
H59A C59 H59B 108.9 .
C61 C60 C59 104.09(15) .
C61 C60 H60A 110.9 .
C59 C60 H60A 110.9 .
C61 C60 H60B 110.9 .
C59 C60 H60B 110.9 .
H60A C60 H60B 109.0 .
O7 C61 C60 104.31(14) .
O7 C61 H61A 110.9 .
C60 C61 H61A 110.9 .
O7 C61 H61B 110.9 .
C60 C61 H61B 110.9 .
H61A C61 H61B 108.9 .
C57A O1A C46A 113(2) .
C57A O1A K1 110.8(19) .
C46A O1A K1 113.7(16) .
O1A C46A C47A 109.5(19) .
O1A C46A H46C 109.8 .
C47A C46A H46C 109.8 .
O1A C46A H46D 109.8 .
C47A C46A H46D 109.8 .
H46C C46A H46D 108.2 .
O2A C47A C46A 108.2(18) .
O2A C47A H47C 110.1 .
C46A C47A H47C 110.1 .
O2A C47A H47D 110.1 .
C46A C47A H47D 110.1 .
H47C C47A H47D 108.4 .
C47A O2A C48A 113.0(17) .
C47A O2A K1 114.5(16) .
C48A O2A K1 115.1(13) .
O2A C48A C49A 114.0(17) .
O2A C48A H48C 108.8 .
C49A C48A H48C 108.8 .
O2A C48A H48D 108.8 .
C49A C48A H48D 108.8 .
H48C C48A H48D 107.6 .
O3A C49A C48A 108.1(17) .
O3A C49A K1 46.7(7) .
C48A C49A K1 79.6(11) .
O3A C49A H49C 110.1 .
C48A C49A H49C 110.1 .
K1 C49A H49C 156.5 .
O3A C49A H49D 110.1 .
C48A C49A H49D 110.1 .
K1 C49A H49D 86.8 .
H49C C49A H49D 108.4 .
C49A O3A C50A 112.9(14) .
C49A O3A K1 111.0(10) .
C50A O3A K1 113.2(8) .
C49A O3A K1 120.9(12) 2_666
C50A O3A K1 107.4(13) 2_666
K1 O3A K1 89.4(5) 2_666
O3A C50A C51A 121.3(13) .
O3A C50A K1 45.7(6) .
C51A C50A K1 77.6(8) .
O3A C50A H50C 107.0 .
C51A C50A H50C 107.0 .
K1 C50A H50C 138.0 .
O3A C50A H50D 107.0 .
C51A C50A H50D 107.0 .
K1 C50A H50D 111.7 .
H50C C50A H50D 106.7 .
O4A C51A C50A 115.4(15) .
O4A C51A K1 43.2(8) .
C50A C51A K1 78.5(7) .
O4A C51A H51C 108.4 .
C50A C51A H51C 108.4 .
K1 C51A H51C 145.4 .
O4A C51A H51D 108.4 .
C50A C51A H51D 108.4 .
K1 C51A H51D 101.8 .
H51C C51A H51D 107.5 .
C51A O4A C52A 122.0(14) .
C51A O4A K1 116.7(10) .
C52A O4A K1 120.8(10) .
O4A C52A C53A 113.6(14) .
O4A C52A K1 40.0(7) .
C53A C52A K1 76.4(8) .
O4A C52A H52C 108.8 .
C53A C52A H52C 108.8 .
K1 C52A H52C 137.9 .
O4A C52A H52D 108.8 .
C53A C52A H52D 108.8 .
K1 C52A H52D 109.7 .
H52C C52A H52D 107.7 .
O5A C53A C52A 112.2(16) .
O5A C53A K1 46.9(9) .
C52A C53A K1 80.3(8) .
O5A C53A H53C 109.2 .
C52A C53A H53C 109.2 .
K1 C53A H53C 155.1 .
O5A C53A H53D 109.2 .
C52A C53A H53D 109.2 .
K1 C53A H53D 89.6 .
H53C C53A H53D 107.9 .
C54A O5A C53A 115.1(16) .
C54A O5A K1 117.1(14) .
C53A O5A K1 111.9(12) .
O5A C54A C55A 114.5(16) .
O5A C54A H54C 108.6 .
C55A C54A H54C 108.6 .
O5A C54A H54D 108.6 .
C55A C54A H54D 108.6 .
H54C C54A H54D 107.6 .
O6A C55A C54A 111.3(18) .
O6A C55A K1 44.8(8) .
C54A C55A K1 80.4(10) .
O6A C55A H55C 109.4 .
C54A C55A H55C 109.4 .
K1 C55A H55C 91.1 .
O6A C55A H55D 109.4 .
C54A C55A H55D 109.4 .
K1 C55A H55D 153.1 .
H55C C55A H55D 108.0 .
C55A O6A C56A 115.2(18) .
C55A O6A K1 114.5(11) .
C56A O6A K1 112.5(16) .
O6A C56A C57A 110.1(19) .
O6A C56A H56C 109.6 .
C57A C56A H56C 109.6 .
O6A C56A H56D 109.6 .
C57A C56A H56D 109.6 .
H56C C56A H56D 108.2 .
O1A C57A C56A 106.7(19) .
O1A C57A H57C 110.4 .
C56A C57A H57C 110.4 .
O1A C57A H57D 110.4 .
C56A C57A H57D 110.4 .
H57C C57A H57D 108.6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O7 2.6676(14) .
K1 O4A 2.735(18) .
K1 O5A 2.834(19) .
K1 O4 2.7461(17) .
K1 O1 2.7541(17) .
K1 O6A 2.818(17) .
K1 O6 2.7746(18) .
K1 O3A 2.785(15) .
K1 O2 2.8285(18) .
K1 O5 2.8247(18) .
K1 O3 2.8350(15) .
K1 O1A 2.794(17) .
P1 C16 1.8733(14) .
P1 Si1 2.1662(7) .
P2 C31 1.8742(14) .
P2 Si1 2.1677(6) .
Si1 N2 1.8829(12) .
Si1 N1 1.8870(12) .
Si1 C1 2.3467(15) .
N1 C1 1.3327(18) .
N1 C12 1.4865(17) .
N2 C1 1.3363(18) .
N2 C8 1.4789(17) .
C1 C2 1.4907(19) .
C2 C7 1.3896(19) .
C2 C3 1.392(2) .
C3 C4 1.386(2) .
C3 H3 0.9500 .
C4 C5 1.382(2) .
C4 H4 0.9500 .
C5 C6 1.387(2) .
C5 H5 0.9500 .
C6 C7 1.390(2) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.530(2) .
C8 C10 1.5316(19) .
C8 C11 1.5341(19) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C12 C13 1.5282(19) .
C12 C14 1.531(2) .
C12 C15 1.5326(19) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
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 .
C16 C17 1.4176(19) .
C16 C21 1.4247(19) .
C17 C18 1.4001(19) .
C17 C22 1.5256(19) .
C18 C19 1.387(2) .
C18 H18 0.9500 .
C19 C20 1.393(2) .
C19 C25 1.5226(19) .
C20 C21 1.3947(19) .
C20 H20 0.9500 .
C21 C28 1.5223(19) .
C22 C23 1.528(2) .
C22 C24 1.530(2) .
C22 H22 1.0000 .
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 C27 1.524(2) .
C25 C26 1.527(2) .
C25 H25 1.0000 .
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 C30 1.5294(19) .
C28 C29 1.532(2) .
C28 H28 1.0000 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.419(2) .
C31 C36 1.4257(19) .
C32 C33 1.3930(19) .
C32 C37 1.5225(19) .
C33 C34 1.392(2) .
C33 H33 0.9500 .
C34 C35 1.385(2) .
C34 C40 1.5254(19) .
C35 C36 1.3991(19) .
C35 H35 0.9500 .
C36 C43 1.525(2) .
C37 C38 1.530(2) .
C37 C39 1.534(2) .
C37 H37 1.0000 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C42 1.526(2) .
C40 C41 1.532(2) .
C40 H40 1.0000 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.521(2) .
C43 C45 1.532(2) .
C43 H43 1.0000 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
O1 C57 1.422(2) .
O1 C46 1.423(2) .
C46 C47 1.497(3) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 O2 1.419(2) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
O2 C48 1.427(2) .
C48 C49 1.498(3) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 O3 1.422(2) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
O3 C50 1.431(2) .
C50 C51 1.489(3) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 O4 1.435(3) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
O4 C52 1.425(2) .
C52 C53 1.496(2) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 O5 1.422(2) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
O5 C54 1.433(2) .
C54 C55 1.500(3) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 O6 1.425(2) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
O6 C56 1.426(2) .
C56 C57 1.504(3) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
O7 C58 1.418(2) .
O7 C61 1.430(2) .
C58 C59 1.509(3) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C60 1.525(3) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C61 1.512(3) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
O1A C57A 1.407(15) .
O1A C46A 1.416(14) .
C46A C47A 1.486(14) .
C46A H46C 0.9900 .
C46A H46D 0.9900 .
C47A O2A 1.408(14) .
C47A H47C 0.9900 .
C47A H47D 0.9900 .
O2A C48A 1.408(14) .
C48A C49A 1.476(14) .
C48A H48C 0.9900 .
C48A H48D 0.9900 .
C49A O3A 1.451(13) .
C49A H49C 0.9900 .
C49A H49D 0.9900 .
O3A C50A 1.404(12) .
O3A K1 3.47(2) 2_666
C50A C51A 1.481(14) .
C50A H50C 0.9900 .
C50A H50D 0.9900 .
C51A O4A 1.367(12) .
C51A H51C 0.9900 .
C51A H51D 0.9900 .
O4A C52A 1.400(13) .
C52A C53A 1.470(14) .
C52A H52C 0.9900 .
C52A H52D 0.9900 .
C53A O5A 1.407(14) .
C53A H53C 0.9900 .
C53A H53D 0.9900 .
O5A C54A 1.398(14) .
C54A C55A 1.474(14) .
C54A H54C 0.9900 .
C54A H54D 0.9900 .
C55A O6A 1.406(14) .
C55A H55C 0.9900 .
C55A H55D 0.9900 .
O6A C56A 1.406(14) .
C56A C57A 1.488(14) .
C56A H56C 0.9900 .
C56A H56D 0.9900 .
C57A H57C 0.9900 .
C57A H57D 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_4
N2 Si1 N1 C1 -0.54(8) . .
P1 Si1 N1 C1 -117.95(8) . .
P2 Si1 N1 C1 111.14(8) . .
N2 Si1 N1 C12 176.26(15) . .
P1 Si1 N1 C12 58.84(14) . .
P2 Si1 N1 C12 -72.07(14) . .
C1 Si1 N1 C12 176.79(18) . .
N1 Si1 N2 C1 0.53(8) . .
P1 Si1 N2 C1 108.53(8) . .
P2 Si1 N2 C1 -119.52(7) . .
N1 Si1 N2 C8 171.06(14) . .
P1 Si1 N2 C8 -80.95(13) . .
P2 Si1 N2 C8 51.00(14) . .
C1 Si1 N2 C8 170.52(18) . .
C12 N1 C1 N2 -176.46(12) . .
Si1 N1 C1 N2 0.74(10) . .
C12 N1 C1 C2 4.9(2) . .
Si1 N1 C1 C2 -177.92(12) . .
C12 N1 C1 Si1 -177.20(16) . .
C8 N2 C1 N1 -172.04(13) . .
Si1 N2 C1 N1 -0.74(11) . .
C8 N2 C1 C2 6.6(2) . .
Si1 N2 C1 C2 177.91(12) . .
C8 N2 C1 Si1 -171.31(16) . .
N1 C1 C2 C7 -82.64(18) . .
N2 C1 C2 C7 98.96(17) . .
N1 C1 C2 C3 96.80(17) . .
N2 C1 C2 C3 -81.60(18) . .
C7 C2 C3 C4 0.8(2) . .
C1 C2 C3 C4 -178.70(13) . .
C2 C3 C4 C5 -0.2(2) . .
C3 C4 C5 C6 -0.6(2) . .
C4 C5 C6 C7 1.0(2) . .
C3 C2 C7 C6 -0.4(2) . .
C1 C2 C7 C6 179.02(13) . .
C5 C6 C7 C2 -0.4(2) . .
C1 N2 C8 C9 -159.29(13) . .
Si1 N2 C8 C9 33.32(17) . .
C1 N2 C8 C10 82.42(17) . .
Si1 N2 C8 C10 -84.97(15) . .
C1 N2 C8 C11 -40.08(19) . .
Si1 N2 C8 C11 152.53(11) . .
C1 N1 C12 C13 -169.89(13) . .
Si1 N1 C12 C13 14.30(18) . .
C1 N1 C12 C14 -51.32(18) . .
Si1 N1 C12 C14 132.87(12) . .
C1 N1 C12 C15 71.44(17) . .
Si1 N1 C12 C15 -104.38(14) . .
Si1 P1 C16 C17 -110.45(11) . .
Si1 P1 C16 C21 75.31(11) . .
C21 C16 C17 C18 -3.76(19) . .
P1 C16 C17 C18 -178.29(10) . .
C21 C16 C17 C22 174.24(12) . .
P1 C16 C17 C22 -0.28(18) . .
C16 C17 C18 C19 0.4(2) . .
C22 C17 C18 C19 -177.64(13) . .
C17 C18 C19 C20 2.4(2) . .
C17 C18 C19 C25 -173.89(13) . .
C18 C19 C20 C21 -1.8(2) . .
C25 C19 C20 C21 174.65(13) . .
C19 C20 C21 C16 -1.6(2) . .
C19 C20 C21 C28 175.60(13) . .
C17 C16 C21 C20 4.31(19) . .
P1 C16 C21 C20 178.72(10) . .
C17 C16 C21 C28 -172.83(12) . .
P1 C16 C21 C28 1.57(18) . .
C18 C17 C22 C23 83.76(16) . .
C16 C17 C22 C23 -94.30(16) . .
C18 C17 C22 C24 -40.47(18) . .
C16 C17 C22 C24 141.47(14) . .
C18 C19 C25 C27 -33.0(2) . .
C20 C19 C25 C27 150.74(14) . .
C18 C19 C25 C26 91.12(17) . .
C20 C19 C25 C26 -85.10(16) . .
C20 C21 C28 C30 22.87(18) . .
C16 C21 C28 C30 -159.95(12) . .
C20 C21 C28 C29 -100.64(14) . .
C16 C21 C28 C29 76.54(16) . .
Si1 P2 C31 C32 67.29(12) . .
Si1 P2 C31 C36 -129.14(9) . .
C36 C31 C32 C33 -6.93(19) . .
P2 C31 C32 C33 156.80(11) . .
C36 C31 C32 C37 176.47(12) . .
P2 C31 C32 C37 -19.80(18) . .
C31 C32 C33 C34 1.1(2) . .
C37 C32 C33 C34 177.83(13) . .
C32 C33 C34 C35 5.1(2) . .
C32 C33 C34 C40 -171.87(13) . .
C33 C34 C35 C36 -5.2(2) . .
C40 C34 C35 C36 171.59(13) . .
C34 C35 C36 C31 -0.7(2) . .
C34 C35 C36 C43 178.33(13) . .
C32 C31 C36 C35 6.79(19) . .
P2 C31 C36 C35 -158.07(11) . .
C32 C31 C36 C43 -172.25(12) . .
P2 C31 C36 C43 22.89(17) . .
C33 C32 C37 C38 -81.69(16) . .
C31 C32 C37 C38 94.99(16) . .
C33 C32 C37 C39 41.45(17) . .
C31 C32 C37 C39 -141.87(13) . .
C35 C34 C40 C42 28.2(2) . .
C33 C34 C40 C42 -155.08(13) . .
C35 C34 C40 C41 -95.00(17) . .
C33 C34 C40 C41 81.72(16) . .
C35 C36 C43 C44 -89.68(16) . .
C31 C36 C43 C44 89.38(16) . .
C35 C36 C43 C45 34.21(18) . .
C31 C36 C43 C45 -146.73(13) . .
C57 O1 C46 C47 -176.7(2) . .
K1 O1 C46 C47 48.6(3) . .
O1 C46 C47 O2 -61.2(3) . .
C46 C47 O2 C48 176.8(2) . .
C46 C47 O2 K1 45.1(2) . .
C47 O2 C48 C49 176.1(2) . .
K1 O2 C48 C49 -51.3(2) . .
O2 C48 C49 O3 66.9(2) . .
C48 C49 O3 C50 -175.84(16) . .
C48 C49 O3 K1 -47.59(17) . .
C49 O3 C50 C51 177.24(16) . .
K1 O3 C50 C51 47.87(17) . .
O3 C50 C51 O4 -66.3(2) . .
C50 C51 O4 C52 -170.55(19) . .
C50 C51 O4 K1 50.6(2) . .
C51 O4 C52 C53 -172.8(2) . .
K1 O4 C52 C53 -35.9(3) . .
O4 C52 C53 O5 61.5(3) . .
C52 C53 O5 C54 174.3(2) . .
C52 C53 O5 K1 -56.2(2) . .
C53 O5 C54 C55 168.5(2) . .
K1 O5 C54 C55 40.9(3) . .
O5 C54 C55 O6 -66.1(3) . .
C54 C55 O6 C56 -174.4(2) . .
C54 C55 O6 K1 57.3(2) . .
C55 O6 C56 C57 -177.3(2) . .
K1 O6 C56 C57 -49.4(3) . .
C46 O1 C57 C56 174.8(2) . .
K1 O1 C57 C56 -49.0(3) . .
O6 C56 C57 O1 66.2(3) . .
C61 O7 C58 C59 34.3(2) . .
K1 O7 C58 C59 -126.14(13) . .
C61 O7 C58 K1 160.49(17) . .
O7 C58 C59 C60 -15.1(2) . .
K1 C58 C59 C60 -57.56(19) . .
C58 C59 C60 C61 -8.3(2) . .
C58 O7 C61 C60 -39.44(18) . .
K1 O7 C61 C60 116.36(14) . .
C59 C60 C61 O7 28.64(18) . .
C57A O1A C46A C47A 176(3) . .
K1 O1A C46A C47A 49(4) . .
O1A C46A C47A O2A -67(4) . .
C46A C47A O2A C48A -175(3) . .
C46A C47A O2A K1 50(3) . .
C47A O2A C48A C49A -169(3) . .
K1 O2A C48A C49A -35(4) . .
O2A C48A C49A O3A 62(3) . .
O2A C48A C49A K1 24(3) . .
C48A C49A O3A C50A 176.3(19) . .
K1 C49A O3A C50A -128.3(18) . .
C48A C49A O3A K1 -55(2) . .
C48A C49A O3A K1 47(2) . 2_666
K1 C49A O3A K1 102.5(9) . 2_666
C49A O3A C50A C51A 108(2) . .
K1 O3A C50A C51A -19(3) . .
K1 O3A C50A C51A -116(2) 2_666 .
C49A O3A C50A K1 127.2(19) . .
K1 O3A C50A K1 -97.0(10) 2_666 .
O3A C50A C51A O4A 37(4) . .
K1 C50A C51A O4A 23(2) . .
O3A C50A C51A K1 13.8(19) . .
C50A C51A O4A C52A 138(3) . .
K1 C51A O4A C52A 172(5) . .
C50A C51A O4A K1 -34(4) . .
C51A O4A C52A C53A 165(3) . .
K1 O4A C52A C53A -23(4) . .
C51A O4A C52A K1 -172(5) . .
O4A C52A C53A O5A 50(4) . .
K1 C52A C53A O5A 35(2) . .
O4A C52A C53A K1 15(3) . .
C52A C53A O5A C54A 172(3) . .
K1 C53A O5A C54A -137(4) . .
C52A C53A O5A K1 -51(3) . .
C53A O5A C54A C55A 165(3) . .
K1 O5A C54A C55A 30(4) . .
O5A C54A C55A O6A -54(4) . .
O5A C54A C55A K1 -21(3) . .
C54A C55A O6A C56A -177(3) . .
K1 C55A O6A C56A 133(4) . .
C54A C55A O6A K1 50(3) . .
C55A O6A C56A C57A -179(3) . .
K1 O6A C56A C57A -45(4) . .
C46A O1A C57A C56A 172(3) . .
K1 O1A C57A C56A -58(3) . .
O6A C56A C57A O1A 71(4) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139187417
