#------------------------------------------------------------------------------
#$Date: 2024-12-06 18:14:45 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296347 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/30/1573089.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_1573089
loop_
_publ_author_name
'Lin, Jieli'
'Liu, Shihua'
'Zheng, Shunlin'
'Grützmacher, Hansjörg'
'Su, Cheng-Yong'
'Li, Zhongshu'
_publ_section_title
;
 Diphosphaenones: beyond the phosphorus analogue of enones.
;
_journal_issue                   47
_journal_name_full               'Chemical science'
_journal_page_first              20030
_journal_page_last               20038
_journal_paper_doi               10.1039/d4sc06462c
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C63 H96 K N5 O P2 Si2, C6 H4 F'
_chemical_formula_sum            'C69 H100 F K N5 O P2 Si2'
_chemical_formula_weight         1191.75
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-02-28
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-27 deposited with the CCDC.	2024-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                98.712(2)
_cell_angle_beta                 103.862(2)
_cell_angle_gamma                98.212(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0896(6)
_cell_length_b                   16.0159(8)
_cell_length_c                   21.5597(11)
_cell_measurement_reflns_used    9806
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      59.228
_cell_measurement_theta_min      2.797
_cell_volume                     3935.8(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            74751
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.441
_diffrn_reflns_theta_min         1.871
_diffrn_source_current           3.57
_diffrn_source_power             0.24947159999999996
_diffrn_source_voltage           69.88
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  0.2081
_exptl_absorpt_correction_T_min  0.1096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1621 before and 0.0666 after correction.
The Ratio of minimum to maximum transmission is 0.5267.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.006
_exptl_crystal_description       block
_exptl_crystal_F_000             1286
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         17203
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0695P)²+0.5728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1360
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13072
_reflns_number_total             17203
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc06462c2.cif
_cod_data_source_block           10a
_cod_depositor_comments
'Adding full bibliography for 1573084--1573090.cif.'
_cod_database_code               1573089
_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_max   0.960
_shelx_estimated_absorpt_t_min   0.860
_olex2_refinement_description
;
1. Rigid bond restraints
 Si2, C6, C7, C8
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
2. Uiso/Uaniso restraints and constraints
Si2 \\sim C6 \\sim C7 \\sim C8: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.005 within 2A
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: H64(0.2) H69(0.4) H68(0.4) F1(0.4) F2(0.2) F3(0.4)
4.a Ternary CH refined with riding coordinates:
 C23(H23), C62(H62), C35(H35), C26(H26), C59(H59), C38(H38), C47(H47), C50(H50)
4.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C12(H12A,H12B), C15(H15A,H15B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C32(H32), C55(H55), C30(H30), C54(H54), C31(H31), C56(H56),
 C20(H20), C19(H19), C18(H18), C44(H44), C65(H65), C42(H42), C43(H43), C64(H64),
  C66(H66), C69(H69), C67(H67), C68(H68)
4.d Idealised Me refined as rotating group:
 C63(H63A,H63B,H63C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C10(H10A,H10B,
 H10C), C11(H11A,H11B,H11C), C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C60(H60A,H60B,
 H60C), C34(H34A,H34B,H34C), C61(H61A,H61B,H61C), C36(H36A,H36B,H36C), C58(H58A,
 H58B,H58C), C48(H48A,H48B,H48C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C),
 C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C),
 C49(H49A,H49B,H49C), C46(H46A,H46B,H46C), C51(H51A,H51B,H51C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
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 0.73878(3) 0.48040(3) 0.19950(2) 0.04479(11) Uani 1 1 d . . . . .
P1 P 0.54997(3) 0.32177(3) 0.19340(2) 0.03075(10) Uani 1 1 d . . . . .
P2 P 0.58159(4) 0.39267(3) 0.29319(2) 0.03326(10) Uani 1 1 d . . . . .
Si2 Si 0.37128(4) 0.30982(3) 0.07663(2) 0.03920(12) Uani 1 1 d . U . . .
Si1 Si 0.29749(4) 0.27614(4) 0.20201(2) 0.03965(12) Uani 1 1 d . . . . .
O1 O 0.56108(9) 0.52792(8) 0.22804(5) 0.0348(3) Uani 1 1 d . . . . .
N5 N 0.56823(11) 0.69771(9) 0.40382(6) 0.0332(3) Uani 1 1 d . . . . .
N2 N 0.74692(11) 0.19848(9) 0.16341(7) 0.0337(3) Uani 1 1 d . . . . .
N4 N 0.64602(11) 0.69994(9) 0.31948(7) 0.0324(3) Uani 1 1 d . . . . .
N1 N 0.39837(11) 0.29636(10) 0.15725(7) 0.0347(3) Uani 1 1 d . . . . .
N3 N 0.65894(13) 0.09005(10) 0.19860(8) 0.0414(4) Uani 1 1 d . . . . .
C3 C 0.59074(12) 0.64558(11) 0.35220(7) 0.0297(3) Uani 1 1 d . . . . .
C5 C 0.65867(13) 0.17518(11) 0.19284(8) 0.0323(3) Uani 1 1 d . . . . .
C1 C 0.56752(12) 0.50004(11) 0.28068(8) 0.0304(3) Uani 1 1 d . . . . .
C4 C 0.58295(14) 0.22102(11) 0.21191(8) 0.0340(4) Uani 1 1 d . . . . .
H4 H 0.5413 0.1964 0.2390 0.041 Uiso 1 1 calc R U . . .
C2 C 0.56401(13) 0.55820(11) 0.33951(8) 0.0319(3) Uani 1 1 d . . . . .
H2 H 0.5406 0.5320 0.3722 0.038 Uiso 1 1 calc R U . . .
C16 C 0.49204(14) 0.67004(11) 0.44171(8) 0.0352(4) Uani 1 1 d . . . . .
C13 C 0.58311(15) 0.78738(12) 0.39586(9) 0.0389(4) Uani 1 1 d . . . . .
H13A H 0.6175 0.8271 0.4383 0.047 Uiso 1 1 calc R U . . .
H13B H 0.5083 0.8022 0.3746 0.047 Uiso 1 1 calc R U . . .
C14 C 0.79023(15) 0.12154(12) 0.14007(9) 0.0401(4) Uani 1 1 d . . . . .
H14A H 0.8757 0.1340 0.1485 0.048 Uiso 1 1 calc R U . . .
H14B H 0.7551 0.1003 0.0928 0.048 Uiso 1 1 calc R U . . .
C28 C 0.73966(13) 0.67971(11) 0.29270(8) 0.0342(4) Uani 1 1 d . . . . .
C52 C 0.81939(13) 0.28068(11) 0.17472(8) 0.0338(4) Uani 1 1 d . . . . .
C32 C 0.82857(16) 0.67951(13) 0.20401(10) 0.0451(4) Uani 1 1 d . . . . .
H32 H 0.8266 0.6883 0.1612 0.054 Uiso 1 1 calc R U . . .
C53 C 0.83400(14) 0.31524(12) 0.12031(9) 0.0373(4) Uani 1 1 d . . . . .
C21 C 0.37228(15) 0.66752(12) 0.41952(9) 0.0393(4) Uani 1 1 d . . . . .
C23 C 0.31377(14) 0.67462(12) 0.35054(9) 0.0403(4) Uani 1 1 d . . . . .
H23 H 0.3754 0.6835 0.3272 0.048 Uiso 1 1 calc R U . . .
C33 C 0.73380(15) 0.69082(12) 0.22879(9) 0.0380(4) Uani 1 1 d . . . . .
C55 C 0.97662(15) 0.43327(13) 0.19189(10) 0.0461(4) Uani 1 1 d . . . . .
H55 H 1.0299 0.4854 0.1978 0.055 Uiso 1 1 calc R U . . .
C29 C 0.83921(14) 0.65922(12) 0.33180(9) 0.0389(4) Uani 1 1 d . . . . .
C30 C 0.92974(15) 0.64569(13) 0.30370(10) 0.0463(5) Uani 1 1 d . . . . .
H30 H 0.9962 0.6291 0.3287 0.056 Uiso 1 1 calc R U . . .
C54 C 0.91373(15) 0.39136(13) 0.13026(10) 0.0432(4) Uani 1 1 d . . . . .
H54 H 0.9248 0.4147 0.0938 0.052 Uiso 1 1 calc R U . . .
C40 C 0.57598(16) 0.04018(12) 0.22160(9) 0.0409(4) Uani 1 1 d . . . . .
C17 C 0.54181(16) 0.65220(13) 0.50294(8) 0.0425(4) Uani 1 1 d . . . . .
C31 C 0.92513(15) 0.65569(13) 0.24084(10) 0.0476(5) Uani 1 1 d . . . . .
H31 H 0.9879 0.6463 0.2229 0.057 Uiso 1 1 calc R U . . .
C12 C 0.66483(15) 0.79022(12) 0.35289(9) 0.0422(4) Uani 1 1 d . . . . .
H12A H 0.6452 0.8283 0.3213 0.051 Uiso 1 1 calc R U . . .
H12B H 0.7463 0.8105 0.3791 0.051 Uiso 1 1 calc R U . . .
C56 C 0.96174(14) 0.39892(13) 0.24531(10) 0.0429(4) Uani 1 1 d . . . . .
H56 H 1.0049 0.4286 0.2877 0.051 Uiso 1 1 calc R U . . .
C63 C 0.85422(17) 0.23040(15) 0.01754(10) 0.0516(5) Uani 1 1 d . . . . .
H63A H 0.8115 0.1992 -0.0263 0.077 Uiso 1 1 calc R U . . .
H63B H 0.8898 0.1905 0.0428 0.077 Uiso 1 1 calc R U . . .
H63C H 0.9149 0.2761 0.0147 0.077 Uiso 1 1 calc R U . . .
C22 C 0.25117(16) 0.75169(13) 0.34824(10) 0.0485(5) Uani 1 1 d . . . . .
H22A H 0.1928 0.7462 0.3727 0.073 Uiso 1 1 calc R U . . .
H22B H 0.2132 0.7529 0.3029 0.073 Uiso 1 1 calc R U . . .
H22C H 0.3076 0.8051 0.3676 0.073 Uiso 1 1 calc R U . . .
C62 C 0.77028(15) 0.27009(13) 0.05133(9) 0.0423(4) Uani 1 1 d . . . . .
H62 H 0.7090 0.2224 0.0535 0.051 Uiso 1 1 calc R U . . .
C35 C 0.85720(15) 0.65757(14) 0.40386(9) 0.0457(5) Uani 1 1 d . . . . .
H35 H 0.7862 0.6713 0.4162 0.055 Uiso 1 1 calc R U . . .
C24 C 0.23096(16) 0.59100(13) 0.31534(11) 0.0509(5) Uani 1 1 d . . . . .
H24A H 0.2740 0.5436 0.3149 0.076 Uiso 1 1 calc R U . . .
H24B H 0.1948 0.5958 0.2705 0.076 Uiso 1 1 calc R U . . .
H24C H 0.1707 0.5798 0.3380 0.076 Uiso 1 1 calc R U . . .
C26 C 0.67017(17) 0.64829(15) 0.52381(9) 0.0520(5) Uani 1 1 d . . . . .
H26 H 0.6928 0.6251 0.4839 0.062 Uiso 1 1 calc R U . . .
C57 C 0.88541(14) 0.32225(12) 0.23861(8) 0.0377(4) Uani 1 1 d . . . . .
C15 C 0.75319(15) 0.05647(13) 0.17904(9) 0.0423(4) Uani 1 1 d . . . . .
H15A H 0.7262 -0.0019 0.1519 0.051 Uiso 1 1 calc R U . . .
H15B H 0.8170 0.0551 0.2173 0.051 Uiso 1 1 calc R U . . .
C59 C 0.88604(15) 0.28055(13) 0.29716(8) 0.0414(4) Uani 1 1 d . . . . .
H59 H 0.8094 0.2414 0.2882 0.050 Uiso 1 1 calc R U . . .
C10 C 0.26354(17) 0.37881(14) 0.23905(10) 0.0502(5) Uani 1 1 d . . . . .
H10A H 0.3344 0.4146 0.2690 0.075 Uiso 1 1 calc R U . . .
H10B H 0.2057 0.3665 0.2631 0.075 Uiso 1 1 calc R U . . .
H10C H 0.2326 0.4094 0.2046 0.075 Uiso 1 1 calc R U . . .
C45 C 0.46989(17) -0.00192(12) 0.17754(10) 0.0449(4) Uani 1 1 d . . . . .
C11 C 0.34351(17) 0.21327(14) 0.26688(10) 0.0483(5) Uani 1 1 d . . . . .
H11A H 0.3536 0.1567 0.2469 0.072 Uiso 1 1 calc R U . . .
H11B H 0.2840 0.2060 0.2905 0.072 Uiso 1 1 calc R U . . .
H11C H 0.4170 0.2441 0.2972 0.072 Uiso 1 1 calc R U . . .
C41 C 0.60201(19) 0.03396(13) 0.28789(10) 0.0491(5) Uani 1 1 d . . . . .
C38 C 0.62864(16) 0.71642(13) 0.18697(9) 0.0458(5) Uani 1 1 d . . . . .
H38 H 0.5657 0.7110 0.2097 0.055 Uiso 1 1 calc R U . . .
C20 C 0.30554(17) 0.65377(14) 0.46294(10) 0.0503(5) Uani 1 1 d . . . . .
H20 H 0.2246 0.6535 0.4498 0.060 Uiso 1 1 calc R U . . .
C7 C 0.42530(19) 0.22552(14) 0.02871(9) 0.0509(5) Uani 1 1 d . U . . .
H7A H 0.5034 0.2213 0.0528 0.076 Uiso 1 1 calc R U . . .
H7B H 0.4277 0.2409 -0.0133 0.076 Uiso 1 1 calc R U . . .
H7C H 0.3732 0.1701 0.0214 0.076 Uiso 1 1 calc R U . . .
C6 C 0.44152(18) 0.41882(13) 0.07046(9) 0.0491(5) Uani 1 1 d . U . . .
H6A H 0.4433 0.4605 0.1091 0.074 Uiso 1 1 calc R U . . .
H6B H 0.3972 0.4356 0.0315 0.074 Uiso 1 1 calc R U . . .
H6C H 0.5209 0.4175 0.0675 0.074 Uiso 1 1 calc R U . . .
C60 C 0.98041(18) 0.22507(15) 0.30468(10) 0.0544(5) Uani 1 1 d . . . . .
H60A H 0.9680 0.1840 0.2639 0.082 Uiso 1 1 calc R U . . .
H60B H 0.9766 0.1937 0.3400 0.082 Uiso 1 1 calc R U . . .
H60C H 1.0568 0.2621 0.3149 0.082 Uiso 1 1 calc R U . . .
C19 C 0.3547(2) 0.64062(15) 0.52444(10) 0.0563(5) Uani 1 1 d . . . . .
H19 H 0.3080 0.6331 0.5536 0.068 Uiso 1 1 calc R U . . .
C34 C 0.96088(17) 0.72688(17) 0.44518(11) 0.0625(6) Uani 1 1 d . . . . .
H34A H 0.9688 0.7266 0.4915 0.094 Uiso 1 1 calc R U . . .
H34B H 0.9480 0.7834 0.4362 0.094 Uiso 1 1 calc R U . . .
H34C H 1.0318 0.7148 0.4342 0.094 Uiso 1 1 calc R U . . .
C61 C 0.71103(18) 0.33019(16) 0.01089(10) 0.0555(5) Uani 1 1 d . . . . .
H61A H 0.7700 0.3759 0.0062 0.083 Uiso 1 1 calc R U . . .
H61B H 0.6583 0.3558 0.0329 0.083 Uiso 1 1 calc R U . . .
H61C H 0.6670 0.2973 -0.0323 0.083 Uiso 1 1 calc R U . . .
C18 C 0.47090(19) 0.63834(15) 0.54382(10) 0.0522(5) Uani 1 1 d . . . . .
H18 H 0.5032 0.6271 0.5858 0.063 Uiso 1 1 calc R U . . .
C44 C 0.39170(19) -0.05196(14) 0.20084(12) 0.0561(5) Uani 1 1 d . . . . .
H44 H 0.3199 -0.0815 0.1718 0.067 Uiso 1 1 calc R U . . .
C65 C 0.3021(2) 0.69576(17) 0.18376(11) 0.0609(6) Uani 1 1 d . . . . .
H65 H 0.3648 0.7368 0.2126 0.073 Uiso 1 1 calc R U . . .
C42 C 0.5201(2) -0.01675(15) 0.30869(11) 0.0583(6) Uani 1 1 d . . . . .
H42 H 0.5358 -0.0219 0.3531 0.070 Uiso 1 1 calc R U . . .
C36 C 0.87292(19) 0.56908(16) 0.41892(11) 0.0602(6) Uani 1 1 d . . . . .
H36A H 0.9419 0.5539 0.4071 0.090 Uiso 1 1 calc R U . . .
H36B H 0.8045 0.5261 0.3938 0.090 Uiso 1 1 calc R U . . .
H36C H 0.8825 0.5705 0.4655 0.090 Uiso 1 1 calc R U . . .
C58 C 0.90300(18) 0.34387(15) 0.36048(10) 0.0550(5) Uani 1 1 d . . . . .
H58A H 0.9800 0.3804 0.3721 0.083 Uiso 1 1 calc R U . . .
H58B H 0.8963 0.3121 0.3953 0.083 Uiso 1 1 calc R U . . .
H58C H 0.8436 0.3798 0.3548 0.083 Uiso 1 1 calc R U . . .
C48 C 0.4618(2) -0.07075(16) 0.06337(11) 0.0625(6) Uani 1 1 d . . . . .
H48A H 0.4128 -0.1229 0.0673 0.094 Uiso 1 1 calc R U . . .
H48B H 0.5435 -0.0758 0.0772 0.094 Uiso 1 1 calc R U . . .
H48C H 0.4425 -0.0635 0.0179 0.094 Uiso 1 1 calc R U . . .
C37 C 0.58380(18) 0.65754(16) 0.12060(10) 0.0562(5) Uani 1 1 d . . . . .
H37A H 0.5128 0.6733 0.0964 0.084 Uiso 1 1 calc R U . . .
H37B H 0.5670 0.5978 0.1261 0.084 Uiso 1 1 calc R U . . .
H37C H 0.6427 0.6635 0.0964 0.084 Uiso 1 1 calc R U . . .
C47 C 0.44100(17) 0.00700(13) 0.10643(10) 0.0492(5) Uani 1 1 d . . . . .
H47 H 0.4945 0.0588 0.1029 0.059 Uiso 1 1 calc R U . . .
C39 C 0.6556(2) 0.81043(16) 0.17978(12) 0.0671(7) Uani 1 1 d . . . . .
H39A H 0.7136 0.8168 0.1551 0.101 Uiso 1 1 calc R U . . .
H39B H 0.6859 0.8474 0.2230 0.101 Uiso 1 1 calc R U . . .
H39C H 0.5845 0.8272 0.1566 0.101 Uiso 1 1 calc R U . . .
C50 C 0.7120(2) 0.08362(15) 0.33616(11) 0.0589(5) Uani 1 1 d . . . . .
H50 H 0.7641 0.1078 0.3110 0.071 Uiso 1 1 calc R U . . .
C43 C 0.4162(2) -0.05979(15) 0.26561(12) 0.0641(6) Uani 1 1 d . . . . .
H43 H 0.3616 -0.0947 0.2805 0.077 Uiso 1 1 calc R U . . .
C64 C 0.1993(2) 0.72073(17) 0.15913(12) 0.0635(6) Uani 1 1 d . . . . .
H64 H 0.1909 0.7785 0.1712 0.076 Uiso 0.2 1 calc R U P A 4
C9 C 0.15556(17) 0.21002(16) 0.15044(12) 0.0612(6) Uani 1 1 d . . . . .
H9A H 0.1102 0.2467 0.1265 0.092 Uiso 1 1 calc R U . . .
H9B H 0.1124 0.1849 0.1784 0.092 Uiso 1 1 calc R U . . .
H9C H 0.1698 0.1640 0.1195 0.092 Uiso 1 1 calc R U . . .
C8 C 0.21325(18) 0.30108(18) 0.03539(12) 0.0665(6) Uani 1 1 d . U . . .
H8A H 0.1733 0.2414 0.0287 0.100 Uiso 1 1 calc R U . . .
H8B H 0.2051 0.3187 -0.0068 0.100 Uiso 1 1 calc R U . . .
H8C H 0.1790 0.3385 0.0627 0.100 Uiso 1 1 calc R U . . .
C25 C 0.7439(2) 0.73835(18) 0.55195(12) 0.0715(7) Uani 1 1 d . . . . .
H25A H 0.7313 0.7744 0.5190 0.107 Uiso 1 1 calc R U . . .
H25B H 0.8260 0.7341 0.5647 0.107 Uiso 1 1 calc R U . . .
H25C H 0.7213 0.7641 0.5902 0.107 Uiso 1 1 calc R U . . .
C27 C 0.6973(2) 0.58786(18) 0.57192(11) 0.0698(7) Uani 1 1 d . . . . .
H27A H 0.6883 0.6136 0.6142 0.105 Uiso 1 1 calc R U . . .
H27B H 0.7772 0.5787 0.5770 0.105 Uiso 1 1 calc R U . . .
H27C H 0.6437 0.5326 0.5553 0.105 Uiso 1 1 calc R U . . .
C66 C 0.3159(2) 0.61213(18) 0.16735(13) 0.0675(7) Uani 1 1 d . . . . .
H66 H 0.3867 0.5948 0.1854 0.081 Uiso 1 1 calc R U . . .
C69 C 0.1106(2) 0.6634(2) 0.11783(13) 0.0738(8) Uani 1 1 d . . . . .
H69 H 0.0390 0.6805 0.1012 0.089 Uiso 0.4 1 calc R U P B 2
C49 C 0.6869(3) 0.15927(17) 0.37984(13) 0.0807(8) Uani 1 1 d . . . . .
H49A H 0.6285 0.1381 0.4012 0.121 Uiso 1 1 calc R U . . .
H49B H 0.6578 0.2001 0.3533 0.121 Uiso 1 1 calc R U . . .
H49C H 0.7584 0.1881 0.4129 0.121 Uiso 1 1 calc R U . . .
C67 C 0.2251(3) 0.55429(18) 0.12437(14) 0.0800(8) Uani 1 1 d . . . . .
H67 H 0.2327 0.4964 0.1116 0.096 Uiso 1 1 calc R U . . .
C46 C 0.3167(2) 0.02076(19) 0.08150(14) 0.0770(7) Uani 1 1 d . . . . .
H46A H 0.3030 0.0279 0.0361 0.115 Uiso 1 1 calc R U . . .
H46B H 0.3053 0.0724 0.1082 0.115 Uiso 1 1 calc R U . . .
H46C H 0.2623 -0.0292 0.0843 0.115 Uiso 1 1 calc R U . . .
C68 C 0.1225(3) 0.5811(2) 0.09981(13) 0.0830(9) Uani 1 1 d . . . . .
H68 H 0.0595 0.5414 0.0699 0.100 Uiso 0.4 1 calc R U P C 1
C51 C 0.7763(3) 0.02628(19) 0.37696(15) 0.0928(10) Uani 1 1 d . . . . .
H51A H 0.8474 0.0609 0.4073 0.139 Uiso 1 1 calc R U . . .
H51B H 0.7961 -0.0193 0.3482 0.139 Uiso 1 1 calc R U . . .
H51C H 0.7265 0.0005 0.4015 0.139 Uiso 1 1 calc R U . . .
F1 F 0.0292(3) 0.5355(3) 0.05399(19) 0.0867(11) Uani 0.4 1 d . U P D 2
F2 F 0.1684(7) 0.7872(6) 0.1653(4) 0.089(2) Uani 0.2 1 d . U P E 3
F3 F 0.0113(4) 0.6811(4) 0.0964(2) 0.1136(15) Uani 0.4 1 d . U P F 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3778 0.8310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2153 0.2529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P1 K1 P2 38.916(12) . . ?
P1 K1 C32 153.78(3) . . ?
P1 K1 C33 130.38(3) . . ?
P1 K1 C30 142.60(4) . . ?
P1 K1 C54 101.74(4) . . ?
P1 K1 C31 165.98(4) . . ?
P1 K1 C56 98.32(4) . . ?
P1 K1 C57 74.19(3) . . ?
O1 K1 P1 68.89(3) . . ?
O1 K1 P2 52.91(3) . . ?
O1 K1 C1 24.40(4) . . ?
O1 K1 C32 85.81(4) . . ?
O1 K1 C33 61.57(4) . . ?
O1 K1 C55 169.51(5) . . ?
O1 K1 C30 94.60(4) . . ?
O1 K1 C54 165.12(5) . . ?
O1 K1 C31 102.56(4) . . ?
O1 K1 C56 146.37(5) . . ?
O1 K1 C57 132.72(4) . . ?
C1 K1 P1 60.86(3) . . ?
C1 K1 P2 31.90(3) . . ?
C1 K1 C32 98.52(5) . . ?
C1 K1 C33 74.55(4) . . ?
C1 K1 C55 146.95(5) . . ?
C1 K1 C30 89.99(5) . . ?
C1 K1 C54 158.55(5) . . ?
C1 K1 C31 106.67(5) . . ?
C1 K1 C56 122.07(5) . . ?
C1 K1 C57 109.98(4) . . ?
C32 K1 P2 127.97(4) . . ?
C32 K1 C33 24.54(4) . . ?
C32 K1 C30 42.51(5) . . ?
C32 K1 C54 101.48(5) . . ?
C32 K1 C31 24.99(5) . . ?
C32 K1 C57 131.06(5) . . ?
C33 K1 P2 105.38(3) . . ?
C33 K1 C30 48.99(4) . . ?
C33 K1 C57 146.29(4) . . ?
C55 K1 P1 113.66(4) . . ?
C55 K1 P2 122.12(4) . . ?
C55 K1 C32 92.47(5) . . ?
C55 K1 C33 115.58(5) . . ?
C55 K1 C30 77.33(5) . . ?
C55 K1 C54 24.95(5) . . ?
C55 K1 C31 72.75(5) . . ?
C55 K1 C56 25.49(5) . . ?
C55 K1 C57 43.66(5) . . ?
C30 K1 P2 104.19(4) . . ?
C30 K1 C57 97.30(5) . . ?
C54 K1 P2 126.65(4) . . ?
C54 K1 C33 125.93(5) . . ?
C54 K1 C30 99.53(5) . . ?
C54 K1 C57 50.01(5) . . ?
C31 K1 P2 127.07(4) . . ?
C31 K1 C33 43.37(4) . . ?
C31 K1 C30 24.03(5) . . ?
C31 K1 C54 88.76(5) . . ?
C31 K1 C57 106.69(5) . . ?
C56 K1 P2 97.19(4) . . ?
C56 K1 C32 106.86(5) . . ?
C56 K1 C33 124.55(5) . . ?
C56 K1 C30 76.75(5) . . ?
C56 K1 C54 43.75(5) . . ?
C56 K1 C31 82.77(5) . . ?
C56 K1 C57 24.22(5) . . ?
C57 K1 P2 79.81(3) . . ?
P2 P1 K1 77.428(19) . . ?
N1 P1 K1 132.32(5) . . ?
N1 P1 P2 108.58(5) . . ?
N1 P1 C4 102.72(7) . . ?
C4 P1 K1 123.60(5) . . ?
C4 P1 P2 98.51(6) . . ?
P1 P2 K1 63.657(17) . . ?
C1 P2 K1 62.61(5) . . ?
C1 P2 P1 102.24(5) . . ?
N1 Si2 C7 109.38(8) . . ?
N1 Si2 C6 111.49(8) . . ?
N1 Si2 C8 113.77(9) . . ?
C7 Si2 C6 109.96(9) . . ?
C7 Si2 C8 107.16(11) . . ?
C6 Si2 C8 104.90(10) . . ?
N1 Si1 C10 110.35(9) . . ?
N1 Si1 C11 114.22(7) . . ?
N1 Si1 C9 112.77(9) . . ?
C10 Si1 C11 109.35(9) . . ?
C10 Si1 C9 105.98(10) . . ?
C11 Si1 C9 103.68(11) . . ?
C1 O1 K1 99.38(8) . . ?
C3 N5 C16 125.17(14) . . ?
C3 N5 C13 110.53(13) . . ?
C16 N5 C13 118.53(13) . . ?
C5 N2 C14 109.73(14) . . ?
C5 N2 C52 127.21(14) . . ?
C52 N2 C14 118.76(13) . . ?
C3 N4 C28 123.02(13) . . ?
C3 N4 C12 110.45(13) . . ?
C28 N4 C12 113.63(13) . . ?
Si2 N1 P1 108.87(8) . . ?
Si2 N1 Si1 127.88(8) . . ?
Si1 N1 P1 122.69(8) . . ?
C5 N3 C40 123.87(13) . . ?
C5 N3 C15 113.30(14) . . ?
C40 N3 C15 122.83(14) . . ?
N5 C3 N4 106.99(14) . . ?
C2 C3 N5 124.12(15) . . ?
C2 C3 N4 128.88(14) . . ?
N3 C5 N2 106.30(13) . . ?
C4 C5 N2 130.27(16) . . ?
C4 C5 N3 123.42(15) . . ?
P2 C1 K1 85.48(5) . . ?
O1 C1 K1 56.22(7) . . ?
O1 C1 P2 126.97(12) . . ?
O1 C1 C2 119.55(14) . . ?
C2 C1 K1 136.22(11) . . ?
C2 C1 P2 113.48(11) . . ?
P1 C4 H4 115.4 . . ?
C5 C4 P1 129.19(13) . . ?
C5 C4 H4 115.4 . . ?
C3 C2 C1 126.90(15) . . ?
C3 C2 H2 116.5 . . ?
C1 C2 H2 116.5 . . ?
C21 C16 N5 120.17(15) . . ?
C17 C16 N5 118.06(15) . . ?
C17 C16 C21 121.60(16) . . ?
N5 C13 H13A 111.2 . . ?
N5 C13 H13B 111.2 . . ?
N5 C13 C12 102.60(13) . . ?
H13A C13 H13B 109.2 . . ?
C12 C13 H13A 111.2 . . ?
C12 C13 H13B 111.2 . . ?
N2 C14 H14A 110.9 . . ?
N2 C14 H14B 110.9 . . ?
N2 C14 C15 104.08(13) . . ?
H14A C14 H14B 109.0 . . ?
C15 C14 H14A 110.9 . . ?
C15 C14 H14B 110.9 . . ?
N4 C28 K1 124.53(10) . . ?
C33 C28 K1 71.97(10) . . ?
C33 C28 N4 117.60(14) . . ?
C33 C28 C29 121.11(14) . . ?
C29 C28 K1 80.91(10) . . ?
C29 C28 N4 120.89(15) . . ?
N2 C52 K1 127.13(9) . . ?
C53 C52 K1 75.87(10) . . ?
C53 C52 N2 118.07(15) . . ?
C53 C52 C57 120.56(16) . . ?
C57 C52 K1 74.59(9) . . ?
C57 C52 N2 120.99(15) . . ?
K1 C32 H32 109.4 . . ?
C33 C32 K1 83.67(11) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 K1 77.52(12) . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.05(18) . . ?
C52 C53 K1 80.59(10) . . ?
C52 C53 C62 122.01(16) . . ?
C54 C53 K1 70.64(10) . . ?
C54 C53 C52 118.81(17) . . ?
C54 C53 C62 119.11(16) . . ?
C62 C53 K1 121.50(10) . . ?
C16 C21 C23 122.80(15) . . ?
C20 C21 C16 117.35(17) . . ?
C20 C21 C23 119.77(16) . . ?
C21 C23 H23 107.7 . . ?
C21 C23 C22 112.38(15) . . ?
C21 C23 C24 110.07(16) . . ?
C22 C23 H23 107.7 . . ?
C24 C23 H23 107.7 . . ?
C24 C23 C22 111.12(15) . . ?
C28 C33 K1 84.53(10) . . ?
C28 C33 C38 121.61(14) . . ?
C32 C33 K1 71.79(11) . . ?
C32 C33 C28 118.57(16) . . ?
C32 C33 C38 119.81(16) . . ?
C38 C33 K1 114.46(12) . . ?
K1 C55 H55 107.7 . . ?
C54 C55 K1 82.61(10) . . ?
C54 C55 H55 120.2 . . ?
C54 C55 C56 119.58(19) . . ?
C56 C55 K1 79.76(10) . . ?
C56 C55 H55 120.2 . . ?
C28 C29 C35 123.59(15) . . ?
C30 C29 C28 117.79(16) . . ?
C30 C29 C35 118.46(15) . . ?
K1 C30 H30 113.8 . . ?
C29 C30 K1 86.20(11) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 K1 70.98(12) . . ?
C31 C30 C29 121.82(16) . . ?
C31 C30 H30 119.1 . . ?
K1 C54 H54 113.0 . . ?
C53 C54 K1 85.35(10) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 K1 72.44(10) . . ?
C55 C54 C53 121.32(18) . . ?
C55 C54 H54 119.3 . . ?
C45 C40 N3 119.07(17) . . ?
C45 C40 C41 121.62(18) . . ?
C41 C40 N3 119.31(18) . . ?
C16 C17 C26 120.71(16) . . ?
C18 C17 C16 118.23(17) . . ?
C18 C17 C26 121.05(17) . . ?
K1 C31 H31 107.6 . . ?
C32 C31 K1 77.50(12) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 K1 84.98(12) . . ?
C30 C31 C32 119.55(16) . . ?
C30 C31 H31 120.2 . . ?
N4 C12 C13 103.11(14) . . ?
N4 C12 H12A 111.1 . . ?
N4 C12 H12B 111.1 . . ?
C13 C12 H12A 111.1 . . ?
C13 C12 H12B 111.1 . . ?
H12A C12 H12B 109.1 . . ?
K1 C56 H56 109.4 . . ?
C55 C56 K1 74.75(10) . . ?
C55 C56 H56 119.0 . . ?
C55 C56 C57 121.93(18) . . ?
C57 C56 K1 86.62(9) . . ?
C57 C56 H56 119.0 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C53 C62 C63 110.11(14) . . ?
C53 C62 H62 108.1 . . ?
C53 C62 C61 112.52(17) . . ?
C63 C62 H62 108.1 . . ?
C61 C62 C63 109.81(16) . . ?
C61 C62 H62 108.1 . . ?
C29 C35 H35 107.8 . . ?
C29 C35 C34 110.70(18) . . ?
C29 C35 C36 112.11(17) . . ?
C34 C35 H35 107.8 . . ?
C36 C35 H35 107.8 . . ?
C36 C35 C34 110.51(16) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C26 H26 107.3 . . ?
C17 C26 C25 111.07(18) . . ?
C17 C26 C27 112.91(19) . . ?
C25 C26 H26 107.3 . . ?
C25 C26 C27 110.55(19) . . ?
C27 C26 H26 107.3 . . ?
C52 C57 K1 81.56(9) . . ?
C52 C57 C59 122.11(17) . . ?
C56 C57 K1 69.16(9) . . ?
C56 C57 C52 117.77(17) . . ?
C56 C57 C59 119.66(16) . . ?
C59 C57 K1 125.42(10) . . ?
N3 C15 C14 101.58(13) . . ?
N3 C15 H15A 111.5 . . ?
N3 C15 H15B 111.5 . . ?
C14 C15 H15A 111.5 . . ?
C14 C15 H15B 111.5 . . ?
H15A C15 H15B 109.3 . . ?
C57 C59 H59 107.7 . . ?
C57 C59 C60 109.00(15) . . ?
C57 C59 C58 114.21(17) . . ?
C60 C59 H59 107.7 . . ?
C58 C59 H59 107.7 . . ?
C58 C59 C60 110.17(15) . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C40 C45 C47 121.36(17) . . ?
C44 C45 C40 117.94(19) . . ?
C44 C45 C47 120.70(19) . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C40 C41 C50 121.81(19) . . ?
C42 C41 C40 118.0(2) . . ?
C42 C41 C50 120.12(19) . . ?
C33 C38 H38 107.7 . . ?
C33 C38 C39 111.01(18) . . ?
C37 C38 C33 111.90(16) . . ?
C37 C38 H38 107.7 . . ?
C37 C38 C39 110.59(17) . . ?
C39 C38 H38 107.7 . . ?
C21 C20 H20 119.3 . . ?
C19 C20 C21 121.31(18) . . ?
C19 C20 H20 119.3 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C20 C19 H19 119.8 . . ?
C18 C19 C20 120.36(18) . . ?
C18 C19 H19 119.8 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.91(18) . . ?
C19 C18 H18 119.5 . . ?
C45 C44 H44 119.3 . . ?
C43 C44 C45 121.3(2) . . ?
C43 C44 H44 119.3 . . ?
C64 C65 H65 119.5 . . ?
C64 C65 C66 121.1(3) . . ?
C66 C65 H65 119.5 . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.0(2) . . ?
C43 C42 H42 119.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C45 C47 C48 111.10(17) . . ?
C45 C47 H47 107.7 . . ?
C45 C47 C46 112.43(18) . . ?
C48 C47 H47 107.7 . . ?
C48 C47 C46 110.08(19) . . ?
C46 C47 H47 107.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C50 H50 107.6 . . ?
C41 C50 C49 110.7(2) . . ?
C41 C50 C51 112.2(2) . . ?
C49 C50 H50 107.6 . . ?
C51 C50 H50 107.6 . . ?
C51 C50 C49 110.9(2) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 C44 120.1(2) . . ?
C42 C43 H43 120.0 . . ?
C65 C64 H64 120.1 . . ?
C69 C64 C65 119.9(3) . . ?
C69 C64 H64 120.1 . . ?
F2 C64 C65 133.0(5) . . ?
F2 C64 C69 107.1(5) . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C65 C66 H66 120.7 . . ?
C67 C66 C65 118.6(2) . . ?
C67 C66 H66 120.7 . . ?
C64 C69 H69 119.8 . . ?
C64 C69 C68 120.3(2) . . ?
C68 C69 H69 119.8 . . ?
F3 C69 C64 122.9(4) . . ?
F3 C69 C68 116.7(4) . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C66 C67 H67 120.4 . . ?
C66 C67 C68 119.3(3) . . ?
C68 C67 H67 120.4 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C69 C68 C67 120.8(3) . . ?
C69 C68 H68 119.6 . . ?
C67 C68 H68 119.6 . . ?
F1 C68 C69 111.9(4) . . ?
F1 C68 C67 127.1(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 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
K1 P1 3.1275(6) . ?
K1 P2 3.4062(6) . ?
K1 O1 2.5557(11) . ?
K1 C1 3.0339(15) . ?
K1 C32 3.197(2) . ?
K1 C33 3.3453(18) . ?
K1 C55 3.1102(17) . ?
K1 C30 3.369(2) . ?
K1 C54 3.2351(18) . ?
K1 C31 3.198(2) . ?
K1 C56 3.1724(17) . ?
K1 C57 3.3886(17) . ?
P1 P2 2.1923(6) . ?
P1 N1 1.7716(13) . ?
P1 C4 1.7957(17) . ?
P2 C1 1.8058(17) . ?
Si2 N1 1.7423(14) . ?
Si2 C7 1.863(2) . ?
Si2 C6 1.867(2) . ?
Si2 C8 1.879(2) . ?
Si1 N1 1.7520(14) . ?
Si1 C10 1.861(2) . ?
Si1 C11 1.869(2) . ?
Si1 C9 1.874(2) . ?
O1 C1 1.2705(19) . ?
N5 C3 1.392(2) . ?
N5 C16 1.437(2) . ?
N5 C13 1.463(2) . ?
N2 C5 1.401(2) . ?
N2 C14 1.473(2) . ?
N2 C52 1.425(2) . ?
N4 C3 1.396(2) . ?
N4 C28 1.4426(19) . ?
N4 C12 1.474(2) . ?
N3 C5 1.388(2) . ?
N3 C40 1.421(2) . ?
N3 C15 1.450(2) . ?
C3 C2 1.360(2) . ?
C5 C4 1.352(2) . ?
C1 C2 1.469(2) . ?
C4 H4 0.9500 . ?
C2 H2 0.9500 . ?
C16 C21 1.404(2) . ?
C16 C17 1.403(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.508(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.518(3) . ?
C28 C33 1.402(2) . ?
C28 C29 1.406(2) . ?
C52 C53 1.408(2) . ?
C52 C57 1.422(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.398(2) . ?
C32 C31 1.383(3) . ?
C53 C54 1.396(3) . ?
C53 C62 1.515(3) . ?
C21 C23 1.515(2) . ?
C21 C20 1.396(2) . ?
C23 H23 1.0000 . ?
C23 C22 1.538(2) . ?
C23 C24 1.522(3) . ?
C33 C38 1.519(2) . ?
C55 H55 0.9500 . ?
C55 C54 1.376(3) . ?
C55 C56 1.387(3) . ?
C29 C30 1.399(2) . ?
C29 C35 1.521(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(3) . ?
C54 H54 0.9500 . ?
C40 C45 1.406(3) . ?
C40 C41 1.410(3) . ?
C17 C26 1.522(3) . ?
C17 C18 1.389(3) . ?
C31 H31 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C56 H56 0.9500 . ?
C56 C57 1.392(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 C62 1.537(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C62 H62 1.0000 . ?
C62 C61 1.534(3) . ?
C35 H35 1.0000 . ?
C35 C34 1.538(3) . ?
C35 C36 1.529(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C25 1.533(3) . ?
C26 C27 1.534(3) . ?
C57 C59 1.514(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C59 H59 1.0000 . ?
C59 C60 1.537(2) . ?
C59 C58 1.524(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C45 C44 1.386(3) . ?
C45 C47 1.522(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C41 C42 1.391(3) . ?
C41 C50 1.506(3) . ?
C38 H38 1.0000 . ?
C38 C37 1.518(3) . ?
C38 C39 1.534(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.378(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C18 1.374(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C18 H18 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.385(3) . ?
C65 H65 0.9500 . ?
C65 C64 1.369(3) . ?
C65 C66 1.377(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C47 1.526(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C47 H47 1.0000 . ?
C47 C46 1.529(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C50 H50 1.0000 . ?
C50 C49 1.530(3) . ?
C50 C51 1.531(3) . ?
C43 H43 0.9500 . ?
C64 H64 0.9500 . ?
C64 C69 1.342(4) . ?
C64 F2 1.177(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C66 H66 0.9500 . ?
C66 C67 1.372(4) . ?
C69 H69 0.9500 . ?
C69 C68 1.353(4) . ?
C69 F3 1.268(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C67 H67 0.9500 . ?
C67 C68 1.382(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C68 H68 0.9500 . ?
C68 F1 1.339(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 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
K1 P1 N1 Si2 50.36(10) . . . . ?
K1 P1 N1 Si1 -121.74(8) . . . . ?
K1 P1 C4 C5 -45.14(19) . . . . ?
K1 P2 C1 O1 40.74(12) . . . . ?
K1 P2 C1 C2 -139.06(12) . . . . ?
K1 O1 C1 P2 -51.52(14) . . . . ?
K1 O1 C1 C2 128.27(12) . . . . ?
K1 C1 C2 C3 48.1(2) . . . . ?
K1 C28 C33 C32 -65.83(16) . . . . ?
K1 C28 C33 C38 115.44(18) . . . . ?
K1 C28 C29 C30 59.04(16) . . . . ?
K1 C28 C29 C35 -125.67(18) . . . . ?
K1 C52 C53 C54 61.66(13) . . . . ?
K1 C52 C53 C62 -121.40(14) . . . . ?
K1 C52 C57 C56 -61.01(13) . . . . ?
K1 C52 C57 C59 126.77(14) . . . . ?
K1 C32 C33 C28 72.95(16) . . . . ?
K1 C32 C33 C38 -108.30(17) . . . . ?
K1 C32 C31 C30 -76.78(19) . . . . ?
K1 C53 C54 C55 66.18(15) . . . . ?
K1 C53 C62 C63 154.53(13) . . . . ?
K1 C53 C62 C61 31.68(19) . . . . ?
K1 C33 C38 C37 -30.42(19) . . . . ?
K1 C33 C38 C39 -154.50(13) . . . . ?
K1 C55 C54 C53 -73.02(15) . . . . ?
K1 C55 C56 C57 76.01(15) . . . . ?
K1 C30 C31 C32 72.57(18) . . . . ?
K1 C56 C57 C52 67.78(13) . . . . ?
K1 C56 C57 C59 -119.80(13) . . . . ?
K1 C57 C59 C60 -169.16(12) . . . . ?
K1 C57 C59 C58 -45.47(19) . . . . ?
P1 P2 C1 K1 -51.41(4) . . . . ?
P1 P2 C1 O1 -10.66(14) . . . . ?
P1 P2 C1 C2 169.54(10) . . . . ?
P2 P1 N1 Si2 140.10(6) . . . . ?
P2 P1 N1 Si1 -32.00(11) . . . . ?
P2 P1 C4 C5 -125.65(16) . . . . ?
P2 C1 C2 C3 157.35(13) . . . . ?
O1 C1 C2 C3 -22.5(2) . . . . ?
N5 C3 C2 C1 169.25(14) . . . . ?
N5 C16 C21 C23 13.3(3) . . . . ?
N5 C16 C21 C20 -169.81(17) . . . . ?
N5 C16 C17 C26 -9.7(3) . . . . ?
N5 C16 C17 C18 170.29(17) . . . . ?
N5 C13 C12 N4 23.76(17) . . . . ?
N2 C5 C4 P1 12.6(3) . . . . ?
N2 C14 C15 N3 21.53(18) . . . . ?
N2 C52 C53 K1 124.83(12) . . . . ?
N2 C52 C53 C54 -173.51(13) . . . . ?
N2 C52 C53 C62 3.4(2) . . . . ?
N2 C52 C57 K1 -124.39(13) . . . . ?
N2 C52 C57 C56 174.61(14) . . . . ?
N2 C52 C57 C59 2.4(2) . . . . ?
N4 C3 C2 C1 -12.4(3) . . . . ?
N4 C28 C33 K1 -120.17(14) . . . . ?
N4 C28 C33 C32 174.01(16) . . . . ?
N4 C28 C33 C38 -4.7(3) . . . . ?
N4 C28 C29 C30 -175.98(17) . . . . ?
N4 C28 C29 C35 -0.7(3) . . . . ?
N1 P1 C4 C5 123.00(16) . . . . ?
N3 C5 C4 P1 -165.69(14) . . . . ?
N3 C40 C45 C44 178.35(16) . . . . ?
N3 C40 C45 C47 -1.8(2) . . . . ?
N3 C40 C41 C42 -178.68(17) . . . . ?
N3 C40 C41 C50 4.3(3) . . . . ?
C3 N5 C16 C21 -84.0(2) . . . . ?
C3 N5 C16 C17 100.69(19) . . . . ?
C3 N5 C13 C12 -24.03(17) . . . . ?
C3 N4 C28 K1 46.41(19) . . . . ?
C3 N4 C28 C33 132.73(17) . . . . ?
C3 N4 C28 C29 -54.4(2) . . . . ?
C3 N4 C12 C13 -17.16(17) . . . . ?
C5 N2 C14 C15 -20.21(18) . . . . ?
C5 N2 C52 K1 -38.9(2) . . . . ?
C5 N2 C52 C53 -132.18(16) . . . . ?
C5 N2 C52 C57 54.9(2) . . . . ?
C5 N3 C40 C45 84.9(2) . . . . ?
C5 N3 C40 C41 -95.2(2) . . . . ?
C5 N3 C15 C14 -17.3(2) . . . . ?
C4 P1 N1 Si2 -116.26(8) . . . . ?
C4 P1 N1 Si1 71.65(11) . . . . ?
C16 N5 C3 N4 166.49(13) . . . . ?
C16 N5 C3 C2 -14.8(2) . . . . ?
C16 N5 C13 C12 -178.66(14) . . . . ?
C16 C21 C23 C22 -120.82(19) . . . . ?
C16 C21 C23 C24 114.75(19) . . . . ?
C16 C21 C20 C19 -1.9(3) . . . . ?
C16 C17 C26 C25 83.7(2) . . . . ?
C16 C17 C26 C27 -151.4(2) . . . . ?
C16 C17 C18 C19 1.1(3) . . . . ?
C13 N5 C3 N4 13.90(16) . . . . ?
C13 N5 C3 C2 -167.42(14) . . . . ?
C13 N5 C16 C21 66.6(2) . . . . ?
C13 N5 C16 C17 -108.70(18) . . . . ?
C14 N2 C5 N3 9.86(18) . . . . ?
C14 N2 C5 C4 -168.68(17) . . . . ?
C14 N2 C52 K1 166.90(11) . . . . ?
C14 N2 C52 C53 73.64(18) . . . . ?
C14 N2 C52 C57 -99.33(18) . . . . ?
C28 N4 C3 N5 141.52(14) . . . . ?
C28 N4 C3 C2 -37.1(2) . . . . ?
C28 N4 C12 C13 -160.09(14) . . . . ?
C28 C33 C38 C37 -129.46(19) . . . . ?
C28 C33 C38 C39 106.5(2) . . . . ?
C28 C29 C30 K1 -61.90(16) . . . . ?
C28 C29 C30 C31 2.9(3) . . . . ?
C28 C29 C35 C34 -115.8(2) . . . . ?
C28 C29 C35 C36 120.3(2) . . . . ?
C52 N2 C5 N3 -146.21(15) . . . . ?
C52 N2 C5 C4 35.2(3) . . . . ?
C52 N2 C14 C15 138.17(15) . . . . ?
C52 C53 C54 K1 -66.97(13) . . . . ?
C52 C53 C54 C55 -0.8(2) . . . . ?
C52 C53 C62 C63 -106.45(18) . . . . ?
C52 C53 C62 C61 130.70(17) . . . . ?
C52 C57 C59 C60 87.33(19) . . . . ?
C52 C57 C59 C58 -148.97(16) . . . . ?
C32 C33 C38 C37 51.8(2) . . . . ?
C32 C33 C38 C39 -72.3(2) . . . . ?
C53 C52 C57 K1 62.82(13) . . . . ?
C53 C52 C57 C56 1.8(2) . . . . ?
C53 C52 C57 C59 -170.41(14) . . . . ?
C21 C16 C17 C26 175.09(18) . . . . ?
C21 C16 C17 C18 -5.0(3) . . . . ?
C21 C20 C19 C18 -1.9(3) . . . . ?
C23 C21 C20 C19 175.12(19) . . . . ?
C33 C28 C29 C30 -3.4(3) . . . . ?
C33 C28 C29 C35 171.89(18) . . . . ?
C33 C32 C31 K1 74.62(18) . . . . ?
C33 C32 C31 C30 -2.2(3) . . . . ?
C55 C56 C57 K1 -69.68(15) . . . . ?
C55 C56 C57 C52 -1.9(2) . . . . ?
C55 C56 C57 C59 170.52(16) . . . . ?
C29 C28 C33 K1 67.01(17) . . . . ?
C29 C28 C33 C32 1.2(3) . . . . ?
C29 C28 C33 C38 -177.55(18) . . . . ?
C29 C30 C31 K1 -72.76(19) . . . . ?
C29 C30 C31 C32 -0.2(3) . . . . ?
C30 C29 C35 C34 59.5(2) . . . . ?
C30 C29 C35 C36 -64.4(2) . . . . ?
C54 C53 C62 C63 70.5(2) . . . . ?
C54 C53 C62 C61 -52.4(2) . . . . ?
C54 C55 C56 K1 -75.35(15) . . . . ?
C54 C55 C56 C57 0.7(3) . . . . ?
C40 N3 C5 N2 -174.92(16) . . . . ?
C40 N3 C5 C4 3.7(3) . . . . ?
C40 N3 C15 C14 162.98(17) . . . . ?
C40 C45 C44 C43 0.7(3) . . . . ?
C40 C45 C47 C48 99.8(2) . . . . ?
C40 C45 C47 C46 -136.3(2) . . . . ?
C40 C41 C42 C43 0.0(3) . . . . ?
C40 C41 C50 C49 105.3(2) . . . . ?
C40 C41 C50 C51 -130.2(2) . . . . ?
C17 C16 C21 C23 -171.57(17) . . . . ?
C17 C16 C21 C20 5.3(3) . . . . ?
C31 C32 C33 K1 -71.30(18) . . . . ?
C31 C32 C33 C28 1.7(3) . . . . ?
C31 C32 C33 C38 -179.59(19) . . . . ?
C12 N4 C3 N5 2.72(16) . . . . ?
C12 N4 C3 C2 -175.88(15) . . . . ?
C12 N4 C28 K1 -175.94(11) . . . . ?
C12 N4 C28 C33 -89.62(19) . . . . ?
C12 N4 C28 C29 83.2(2) . . . . ?
C56 C55 C54 K1 73.76(15) . . . . ?
C56 C55 C54 C53 0.7(3) . . . . ?
C56 C57 C59 C60 -84.7(2) . . . . ?
C56 C57 C59 C58 38.9(2) . . . . ?
C62 C53 C54 K1 115.99(13) . . . . ?
C62 C53 C54 C55 -177.82(16) . . . . ?
C35 C29 C30 K1 122.57(16) . . . . ?
C35 C29 C30 C31 -172.62(19) . . . . ?
C26 C17 C18 C19 -179.0(2) . . . . ?
C57 C52 C53 K1 -62.17(13) . . . . ?
C57 C52 C53 C54 -0.5(2) . . . . ?
C57 C52 C53 C62 176.43(14) . . . . ?
C15 N3 C5 N2 5.36(19) . . . . ?
C15 N3 C5 C4 -175.97(16) . . . . ?
C15 N3 C40 C45 -95.4(2) . . . . ?
C15 N3 C40 C41 84.5(2) . . . . ?
C10 Si1 N1 P1 84.83(11) . . . . ?
C10 Si1 N1 Si2 -85.68(13) . . . . ?
C45 C40 C41 C42 1.2(3) . . . . ?
C45 C40 C41 C50 -175.82(18) . . . . ?
C45 C44 C43 C42 0.4(3) . . . . ?
C11 Si1 N1 P1 -38.83(14) . . . . ?
C11 Si1 N1 Si2 150.66(11) . . . . ?
C41 C40 C45 C44 -1.5(3) . . . . ?
C41 C40 C45 C47 178.33(17) . . . . ?
C41 C42 C43 C44 -0.8(3) . . . . ?
C20 C21 C23 C22 62.3(2) . . . . ?
C20 C21 C23 C24 -62.1(2) . . . . ?
C20 C19 C18 C17 2.3(3) . . . . ?
C7 Si2 N1 P1 68.77(11) . . . . ?
C7 Si2 N1 Si1 -119.66(12) . . . . ?
C6 Si2 N1 P1 -53.06(10) . . . . ?
C6 Si2 N1 Si1 118.51(12) . . . . ?
C18 C17 C26 C25 -96.2(2) . . . . ?
C18 C17 C26 C27 28.6(3) . . . . ?
C44 C45 C47 C48 -80.4(2) . . . . ?
C44 C45 C47 C46 43.5(3) . . . . ?
C65 C64 C69 C68 -0.8(4) . . . . ?
C65 C64 C69 F3 175.7(3) . . . . ?
C65 C66 C67 C68 -1.1(4) . . . . ?
C42 C41 C50 C49 -71.6(3) . . . . ?
C42 C41 C50 C51 52.8(3) . . . . ?
C47 C45 C44 C43 -179.16(19) . . . . ?
C50 C41 C42 C43 177.0(2) . . . . ?
C64 C65 C66 C67 1.5(4) . . . . ?
C64 C69 C68 C67 1.2(4) . . . . ?
C64 C69 C68 F1 -174.2(3) . . . . ?
C9 Si1 N1 P1 -156.87(11) . . . . ?
C9 Si1 N1 Si2 32.62(15) . . . . ?
C8 Si2 N1 P1 -171.45(10) . . . . ?
C8 Si2 N1 Si1 0.12(16) . . . . ?
C66 C65 C64 C69 -0.6(4) . . . . ?
C66 C65 C64 F2 -178.8(6) . . . . ?
C66 C67 C68 C69 -0.3(4) . . . . ?
C66 C67 C68 F1 174.4(3) . . . . ?
F2 C64 C69 C68 177.9(5) . . . . ?
F3 C69 C68 C67 -175.5(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.627 0.000 -0.648 761.1 173.0 ?
2 0.109 0.567 0.500 9.3 0.0 ?
3 0.215 0.468 0.978 11.9 0.0 ?
4 0.785 0.532 0.022 11.9 0.0 ?
5 0.891 0.433 0.500 9.3 0.0 ?
