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#$Date: 2025-08-21 15:03:24 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/02/89/7028926.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_7028926
loop_
_publ_author_name
'Bolli, Christoph'
'Gellhaar, Jorit'
'Jenne, Carsten'
'Keßler, Mathias'
'Scherer, Harald'
'Seeger, Helene'
'Uzun, Rabiya'
_publ_section_title
;
 Bis(triphenyl-λ(5)-phosphanylidene)ammonium fluoride: a reactive
 fluoride source to access the hypervalent silicates [MenSiF5-n](-) (n =
 0-3).
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4326
_journal_page_last               4334
_journal_paper_doi               10.1039/c3dt52617h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         '2(C36 H30 N P2), F6 Si, 6(C H4 O)'
_chemical_formula_sum            'C78 H84 F6 N2 O6 P4 Si'
_chemical_formula_weight         1411.44
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.131(2)
_cell_length_b                   12.139(2)
_cell_length_c                   26.696(5)
_cell_measurement_reflns_used    3183
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.83
_cell_volume                     3605.5(11)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS Spider'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       RX
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            28032
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.9574
_exptl_absorpt_correction_T_min  0.9275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
March 2001 T Higashi
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         8259
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0375P)²+2.4597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1190
_reflns_number_gt                7019
_reflns_number_total             8259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52617h.txt
_cod_data_source_block           ck-ru-08
_cod_original_cell_volume        3605.4(12)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7028926
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Si1 Si 1.0000 0.0000 0.0000 0.0466(3) Uani 1 2 d S
F1 F 0.89228(15) -0.07366(15) 0.02688(6) 0.0564(5) Uani 1 1 d .
F2 F 1.06113(15) 0.03049(15) 0.05712(5) 0.0561(5) Uani 1 1 d .
F3 F 1.08868(15) -0.11383(14) -0.00243(6) 0.0556(5) Uani 1 1 d .
P1 P 0.50268(4) 0.03668(4) 0.329329(17) 0.01781(11) Uani 1 1 d .
P2 P 0.74572(4) 0.04841(4) 0.286730(17) 0.01745(11) Uani 1 1 d .
N1 N 0.60861(14) 0.07657(13) 0.29549(6) 0.0202(3) Uani 1 1 d .
C1 C 0.43913(17) 0.15421(15) 0.36030(7) 0.0190(4) Uani 1 1 d .
C2 C 0.46690(19) 0.25988(16) 0.34361(7) 0.0241(4) Uani 1 1 d .
H2 H 0.5216 0.2694 0.3173 0.0343(12) Uiso 1 1 calc R
C3 C 0.4143(2) 0.35124(17) 0.36550(8) 0.0291(5) Uani 1 1 d .
H3 H 0.4334 0.4232 0.3542 0.0343(12) Uiso 1 1 calc R
C4 C 0.3339(2) 0.33759(18) 0.40387(7) 0.0279(5) Uani 1 1 d .
H4 H 0.2979 0.4000 0.4187 0.0343(12) Uiso 1 1 calc R
C5 C 0.30666(19) 0.23247(18) 0.42032(7) 0.0272(4) Uani 1 1 d .
H5 H 0.2515 0.2233 0.4464 0.0343(12) Uiso 1 1 calc R
C6 C 0.35886(18) 0.14065(17) 0.39914(7) 0.0243(4) Uani 1 1 d .
H6 H 0.3403 0.0690 0.4109 0.0343(12) Uiso 1 1 calc R
C7 C 0.54687(18) -0.06286(16) 0.37585(7) 0.0217(4) Uani 1 1 d .
C8 C 0.54897(19) -0.17503(17) 0.36314(8) 0.0250(4) Uani 1 1 d .
H8 H 0.5163 -0.1987 0.3317 0.0343(12) Uiso 1 1 calc R
C9 C 0.5987(2) -0.25149(18) 0.39640(8) 0.0328(5) Uani 1 1 d .
H9 H 0.5999 -0.3274 0.3878 0.0343(12) Uiso 1 1 calc R
C10 C 0.6463(3) -0.2166(2) 0.44205(9) 0.0447(6) Uani 1 1 d .
H10 H 0.6809 -0.2688 0.4647 0.0343(12) Uiso 1 1 calc R
C11 C 0.6442(3) -0.1055(2) 0.45515(9) 0.0447(6) Uani 1 1 d .
H11 H 0.6764 -0.0823 0.4868 0.0343(12) Uiso 1 1 calc R
C12 C 0.5950(2) -0.02881(18) 0.42199(8) 0.0310(5) Uani 1 1 d .
H12 H 0.5942 0.0470 0.4308 0.0343(12) Uiso 1 1 calc R
C13 C 0.38455(17) -0.02269(15) 0.29031(7) 0.0202(4) Uani 1 1 d .
C14 C 0.39650(19) -0.02506(16) 0.23851(7) 0.0241(4) Uani 1 1 d .
H14 H 0.4687 0.0003 0.2243 0.0343(12) Uiso 1 1 calc R
C15 C 0.3032(2) -0.06437(18) 0.20740(8) 0.0285(5) Uani 1 1 d .
H15 H 0.3117 -0.0661 0.1721 0.0343(12) Uiso 1 1 calc R
C16 C 0.1978(2) -0.10097(17) 0.22850(9) 0.0302(5) Uani 1 1 d .
H16 H 0.1339 -0.1276 0.2074 0.0343(12) Uiso 1 1 calc R
C17 C 0.1851(2) -0.09902(18) 0.27987(9) 0.0312(5) Uani 1 1 d .
H17 H 0.1127 -0.1243 0.2939 0.0343(12) Uiso 1 1 calc R
C18 C 0.27804(19) -0.06023(17) 0.31111(8) 0.0266(4) Uani 1 1 d .
H18 H 0.2693 -0.0592 0.3464 0.0343(12) Uiso 1 1 calc R
C19 C 0.84395(17) 0.13557(15) 0.32370(7) 0.0195(4) Uani 1 1 d .
C20 C 0.96522(18) 0.14610(17) 0.31254(7) 0.0247(4) Uani 1 1 d .
H20 H 0.9958 0.1088 0.2844 0.0343(12) Uiso 1 1 calc R
C21 C 1.04147(19) 0.21090(18) 0.34245(8) 0.0285(4) Uani 1 1 d .
H21 H 1.1240 0.2174 0.3349 0.0343(12) Uiso 1 1 calc R
C22 C 0.9964(2) 0.26612(17) 0.38352(8) 0.0277(4) Uani 1 1 d .
H22 H 1.0484 0.3100 0.4041 0.0343(12) Uiso 1 1 calc R
C23 C 0.8760(2) 0.25733(17) 0.39443(8) 0.0276(4) Uani 1 1 d .
H23 H 0.8454 0.2958 0.4223 0.0343(12) Uiso 1 1 calc R
C24 C 0.79973(19) 0.19227(16) 0.36469(7) 0.0240(4) Uani 1 1 d .
H24 H 0.7172 0.1864 0.3723 0.0343(12) Uiso 1 1 calc R
C25 C 0.77334(17) 0.07053(15) 0.22165(7) 0.0194(4) Uani 1 1 d .
C26 C 0.86861(18) 0.01755(17) 0.19818(7) 0.0228(4) Uani 1 1 d .
H26 H 0.9193 -0.0316 0.2167 0.0343(12) Uiso 1 1 calc R
C27 C 0.88873(19) 0.03681(17) 0.14807(8) 0.0259(4) Uani 1 1 d .
H27 H 0.9534 0.0010 0.1323 0.0343(12) Uiso 1 1 calc R
C28 C 0.8148(2) 0.10816(18) 0.12084(8) 0.0291(5) Uani 1 1 d .
H28 H 0.8288 0.1212 0.0864 0.0343(12) Uiso 1 1 calc R
C29 C 0.7203(2) 0.16068(19) 0.14379(8) 0.0330(5) Uani 1 1 d .
H29 H 0.6697 0.2095 0.1250 0.0343(12) Uiso 1 1 calc R
C30 C 0.69969(19) 0.14196(17) 0.19413(7) 0.0262(4) Uani 1 1 d .
H30 H 0.6351 0.1781 0.2098 0.0343(12) Uiso 1 1 calc R
C31 C 0.79025(17) -0.09150(15) 0.30002(7) 0.0204(4) Uani 1 1 d .
C32 C 0.75006(18) -0.17447(17) 0.26713(7) 0.0241(4) Uani 1 1 d .
H32 H 0.7027 -0.1561 0.2381 0.0343(12) Uiso 1 1 calc R
C33 C 0.7795(2) -0.28346(18) 0.27691(8) 0.0297(5) Uani 1 1 d .
H33 H 0.7531 -0.3397 0.2544 0.0343(12) Uiso 1 1 calc R
C34 C 0.8476(2) -0.31024(18) 0.31950(9) 0.0320(5) Uani 1 1 d .
H34 H 0.8666 -0.3852 0.3263 0.0343(12) Uiso 1 1 calc R
C35 C 0.8882(2) -0.22893(19) 0.35218(9) 0.0320(5) Uani 1 1 d .
H35 H 0.9354 -0.2481 0.3811 0.0343(12) Uiso 1 1 calc R
C36 C 0.85998(18) -0.11906(17) 0.34263(8) 0.0251(4) Uani 1 1 d .
H36 H 0.8879 -0.0631 0.3650 0.0343(12) Uiso 1 1 calc R
O1 O 0.7473(2) 0.0978(2) 0.55608(10) 0.0750(7) Uani 1 1 d D
H100 H 0.8248(18) 0.109(3) 0.5530(15) 0.090 Uiso 1 1 d D
C37 C 0.6806(3) 0.1688(3) 0.52400(11) 0.0669(10) Uani 1 1 d .
H37A H 0.6789 0.2428 0.5387 0.141(7) Uiso 1 1 calc R
H37B H 0.5983 0.1409 0.5197 0.141(7) Uiso 1 1 calc R
H37C H 0.7182 0.1720 0.4913 0.141(7) Uiso 1 1 calc R
O2 O 0.29907(18) -0.00333(17) 0.08218(7) 0.0482(5) Uani 1 1 d D
H200 H 0.2267(18) 0.011(3) 0.0733(12) 0.058 Uiso 1 1 d D
C38 C 0.3647(3) -0.0297(3) 0.03972(11) 0.0533(7) Uani 1 1 d .
H38A H 0.3178 -0.0096 0.0094 0.141(7) Uiso 1 1 calc R
H38B H 0.3813 -0.1089 0.0394 0.141(7) Uiso 1 1 calc R
H38C H 0.4407 0.0111 0.0407 0.141(7) Uiso 1 1 calc R
O3 O 0.9628(3) 0.3132(3) 0.03699(10) 0.0841(8) Uani 1 1 d D
H300 H 0.963(4) 0.249(2) 0.0235(16) 0.101 Uiso 1 1 d D
C39 C 1.0484(5) 0.3560(6) 0.01110(19) 0.156(3) Uani 1 1 d .
H39A H 1.0139 0.3893 -0.0195 0.141(7) Uiso 1 1 calc R
H39B H 1.1055 0.2983 0.0022 0.141(7) Uiso 1 1 calc R
H39C H 1.0902 0.4127 0.0311 0.141(7) Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
F1 Si1 F1 180.00(14) 3_755 .
F1 Si1 F2 90.24(8) 3_755 3_755
F1 Si1 F2 89.76(8) . 3_755
F1 Si1 F2 89.76(8) 3_755 .
F1 Si1 F2 90.24(8) . .
F2 Si1 F2 180.00(13) 3_755 .
F1 Si1 F3 89.63(8) 3_755 .
F1 Si1 F3 90.37(8) . .
F2 Si1 F3 90.34(8) 3_755 .
F2 Si1 F3 89.66(8) . .
F1 Si1 F3 90.37(8) 3_755 3_755
F1 Si1 F3 89.63(8) . 3_755
F2 Si1 F3 89.66(8) 3_755 3_755
F2 Si1 F3 90.34(8) . 3_755
F3 Si1 F3 180.00(13) . 3_755
N1 P1 C7 114.11(9) . .
N1 P1 C13 109.59(9) . .
C7 P1 C13 108.13(9) . .
N1 P1 C1 109.21(9) . .
C7 P1 C1 108.60(9) . .
C13 P1 C1 106.96(9) . .
N1 P2 C25 107.70(9) . .
N1 P2 C19 111.35(9) . .
C25 P2 C19 108.95(9) . .
N1 P2 C31 115.71(9) . .
C25 P2 C31 106.13(9) . .
C19 P2 C31 106.73(9) . .
P1 N1 P2 138.94(11) . .
C2 C1 C6 119.83(18) . .
C2 C1 P1 119.13(14) . .
C6 C1 P1 120.98(15) . .
C3 C2 C1 119.91(18) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C4 C3 C2 120.2(2) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C5 C4 C3 119.68(19) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C6 C5 C4 120.85(19) . .
C6 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
C5 C6 C1 119.54(19) . .
C5 C6 H6 120.2 . .
C1 C6 H6 120.2 . .
C12 C7 C8 119.58(19) . .
C12 C7 P1 120.26(16) . .
C8 C7 P1 119.54(15) . .
C9 C8 C7 120.2(2) . .
C9 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
C10 C9 C8 119.6(2) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C9 C10 C11 120.6(2) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C12 C11 C10 119.9(2) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C7 120.0(2) . .
C11 C12 H12 120.0 . .
C7 C12 H12 120.0 . .
C14 C13 C18 119.62(19) . .
C14 C13 P1 119.45(15) . .
C18 C13 P1 120.82(15) . .
C13 C14 C15 120.43(19) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C16 C15 C14 119.4(2) . .
C16 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
C17 C16 C15 120.6(2) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C16 C17 C18 120.2(2) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C17 C18 C13 119.70(19) . .
C17 C18 H18 120.1 . .
C13 C18 H18 120.1 . .
C24 C19 C20 119.24(18) . .
C24 C19 P2 119.90(15) . .
C20 C19 P2 120.86(15) . .
C21 C20 C19 120.39(18) . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C20 C21 C22 119.7(2) . .
C20 C21 H21 120.1 . .
C22 C21 H21 120.1 . .
C23 C22 C21 120.23(19) . .
C23 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
C22 C23 C24 120.11(19) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C23 C24 C19 120.28(19) . .
C23 C24 H24 119.9 . .
C19 C24 H24 119.9 . .
C30 C25 C26 119.47(17) . .
C30 C25 P2 119.36(15) . .
C26 C25 P2 121.17(15) . .
C27 C26 C25 120.06(19) . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C26 C27 C28 120.14(19) . .
C26 C27 H27 119.9 . .
C28 C27 H27 119.9 . .
C27 C28 C29 120.10(19) . .
C27 C28 H28 119.9 . .
C29 C28 H28 119.9 . .
C28 C29 C30 120.1(2) . .
C28 C29 H29 119.9 . .
C30 C29 H29 119.9 . .
C25 C30 C29 120.13(19) . .
C25 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
C36 C31 C32 119.79(18) . .
C36 C31 P2 121.91(15) . .
C32 C31 P2 118.27(15) . .
C33 C32 C31 119.94(19) . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C32 C33 C34 119.9(2) . .
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
C35 C34 C33 120.7(2) . .
C35 C34 H34 119.7 . .
C33 C34 H34 119.7 . .
C34 C35 C36 120.0(2) . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C35 C36 C31 119.67(19) . .
C35 C36 H36 120.2 . .
C31 C36 H36 120.2 . .
C37 O1 H100 110(3) . .
O1 C37 H37A 109.5 . .
O1 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
O1 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C38 O2 H200 110(2) . .
O2 C38 H38A 109.5 . .
O2 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
O2 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C39 O3 H300 97(3) . .
O3 C39 H39A 109.5 . .
O3 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
O3 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 F1 1.6746(16) 3_755
Si1 F1 1.6746(16) .
Si1 F2 1.6918(17) 3_755
Si1 F2 1.6918(17) .
Si1 F3 1.7005(14) .
Si1 F3 1.7005(14) 3_755
P1 N1 1.5829(16) .
P1 C7 1.791(2) .
P1 C13 1.803(2) .
P1 C1 1.8041(19) .
P2 N1 1.5882(17) .
P2 C25 1.7938(19) .
P2 C19 1.796(2) .
P2 C31 1.801(2) .
C1 C2 1.396(3) .
C1 C6 1.399(3) .
C2 C3 1.391(3) .
C2 H2 0.9500 .
C3 C4 1.390(3) .
C3 H3 0.9500 .
C4 C5 1.386(3) .
C4 H4 0.9500 .
C5 C6 1.385(3) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C12 1.391(3) .
C7 C8 1.404(3) .
C8 C9 1.388(3) .
C8 H8 0.9500 .
C9 C10 1.381(3) .
C9 H9 0.9500 .
C10 C11 1.394(4) .
C10 H10 0.9500 .
C11 C12 1.385(3) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.393(3) .
C13 C18 1.401(3) .
C14 C15 1.394(3) .
C14 H14 0.9500 .
C15 C16 1.390(3) .
C15 H15 0.9500 .
C16 C17 1.383(3) .
C16 H16 0.9500 .
C17 C18 1.391(3) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C24 1.395(3) .
C19 C20 1.397(3) .
C20 C21 1.391(3) .
C20 H20 0.9500 .
C21 C22 1.392(3) .
C21 H21 0.9500 .
C22 C23 1.384(3) .
C22 H22 0.9500 .
C23 C24 1.391(3) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C30 1.388(3) .
C25 C26 1.404(3) .
C26 C27 1.383(3) .
C26 H26 0.9500 .
C27 C28 1.386(3) .
C27 H27 0.9500 .
C28 C29 1.388(3) .
C28 H28 0.9500 .
C29 C30 1.389(3) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C36 1.398(3) .
C31 C32 1.401(3) .
C32 C33 1.386(3) .
C32 H32 0.9500 .
C33 C34 1.386(3) .
C33 H33 0.9500 .
C34 C35 1.384(3) .
C34 H34 0.9500 .
C35 C36 1.392(3) .
C35 H35 0.9500 .
C36 H36 0.9500 .
O1 C37 1.410(4) .
O1 H100 0.879(18) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
O2 C38 1.404(3) .
O2 H200 0.851(17) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
O3 C39 1.302(6) .
O3 H300 0.854(19) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 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
C7 P1 N1 P2 6.2(2)
C13 P1 N1 P2 -115.18(17)
C1 P1 N1 P2 127.96(16)
C25 P2 N1 P1 146.51(16)
C19 P2 N1 P1 -94.10(18)
C31 P2 N1 P1 28.0(2)
N1 P1 C1 C2 14.27(19)
C7 P1 C1 C2 139.27(16)
C13 P1 C1 C2 -104.25(17)
N1 P1 C1 C6 -168.49(16)
C7 P1 C1 C6 -43.49(19)
C13 P1 C1 C6 72.99(18)
C6 C1 C2 C3 -0.3(3)
P1 C1 C2 C3 177.01(16)
C1 C2 C3 C4 -0.2(3)
C2 C3 C4 C5 0.2(3)
C3 C4 C5 C6 0.3(3)
C4 C5 C6 C1 -0.7(3)
C2 C1 C6 C5 0.7(3)
P1 C1 C6 C5 -176.53(16)
N1 P1 C7 C12 85.27(19)
C13 P1 C7 C12 -152.51(17)
C1 P1 C7 C12 -36.8(2)
N1 P1 C7 C8 -85.60(18)
C13 P1 C7 C8 36.61(19)
C1 P1 C7 C8 152.34(16)
C12 C7 C8 C9 0.1(3)
P1 C7 C8 C9 170.99(16)
C7 C8 C9 C10 -0.2(3)
C8 C9 C10 C11 0.5(4)
C9 C10 C11 C12 -0.7(4)
C10 C11 C12 C7 0.6(4)
C8 C7 C12 C11 -0.3(3)
P1 C7 C12 C11 -171.1(2)
N1 P1 C13 C14 -1.26(18)
C7 P1 C13 C14 -126.20(16)
C1 P1 C13 C14 117.01(16)
N1 P1 C13 C18 -177.34(16)
C7 P1 C13 C18 57.72(18)
C1 P1 C13 C18 -59.07(18)
C18 C13 C14 C15 0.1(3)
P1 C13 C14 C15 -176.06(16)
C13 C14 C15 C16 0.2(3)
C14 C15 C16 C17 -0.2(3)
C15 C16 C17 C18 0.0(3)
C16 C17 C18 C13 0.2(3)
C14 C13 C18 C17 -0.3(3)
P1 C13 C18 C17 175.79(16)
N1 P2 C19 C24 18.28(19)
C25 P2 C19 C24 136.93(16)
C31 P2 C19 C24 -108.88(17)
N1 P2 C19 C20 -162.86(16)
C25 P2 C19 C20 -44.21(19)
C31 P2 C19 C20 69.99(18)
C24 C19 C20 C21 1.1(3)
P2 C19 C20 C21 -177.80(16)
C19 C20 C21 C22 -0.4(3)
C20 C21 C22 C23 -0.4(3)
C21 C22 C23 C24 0.7(3)
C22 C23 C24 C19 0.0(3)
C20 C19 C24 C23 -0.8(3)
P2 C19 C24 C23 178.06(16)
N1 P2 C25 C30 23.69(19)
C19 P2 C25 C30 -97.22(17)
C31 P2 C25 C30 148.19(16)
N1 P2 C25 C26 -156.80(16)
C19 P2 C25 C26 82.29(17)
C31 P2 C25 C26 -32.30(18)
C30 C25 C26 C27 0.1(3)
P2 C25 C26 C27 -179.38(15)
C25 C26 C27 C28 -0.2(3)
C26 C27 C28 C29 0.1(3)
C27 C28 C29 C30 0.1(3)
C26 C25 C30 C29 0.0(3)
P2 C25 C30 C29 179.53(17)
C28 C29 C30 C25 -0.1(3)
N1 P2 C31 C36 -106.30(17)
C25 P2 C31 C36 134.32(17)
C19 P2 C31 C36 18.22(19)
N1 P2 C31 C32 71.76(17)
C25 P2 C31 C32 -47.62(17)
C19 P2 C31 C32 -163.72(15)
C36 C31 C32 C33 0.0(3)
P2 C31 C32 C33 -178.11(16)
C31 C32 C33 C34 0.7(3)
C32 C33 C34 C35 -0.9(3)
C33 C34 C35 C36 0.5(3)
C34 C35 C36 C31 0.2(3)
C32 C31 C36 C35 -0.4(3)
P2 C31 C36 C35 177.60(16)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139163375
