#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:12:58 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293778 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/20/1572028.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_1572028
loop_
_publ_author_name
'Nascimento, Mitchell A.'
'LaPierre, Etienne A.'
'Patrick, Brian O.'
'Watson, Jade E. T.'
'Watanabe, Lara'
'Rawson, Jeremy'
'Hering-Junghans, Christian'
'Manners, Ian'
_publ_section_title
;
 1,3-Dipolar cyclisation reactions of nitriles with sterically encumbered
 cyclic triphosphanes: synthesis and electronic structure of
 phosphorus-rich heterocycles with tunable colour.
;
_journal_issue                   30
_journal_name_full               'Chemical science'
_journal_page_first              12006
_journal_page_last               12016
_journal_paper_doi               10.1039/d4sc02497d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C43 H57 N P3, C F3 O3 S'
_chemical_formula_sum            'C44 H57 F3 N O3 P3 S'
_chemical_formula_weight         829.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-05 deposited with the CCDC.	2024-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                106.573(2)
_cell_angle_beta                 104.787(2)
_cell_angle_gamma                94.530(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8554(10)
_cell_length_b                   11.7203(11)
_cell_length_c                   18.4078(16)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.41
_cell_volume                     2141.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'LinXTL v. 5.9.9 (Spasyuk, 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34614
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.459
_diffrn_reflns_theta_min         1.838
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         8818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0520P)²+3.3467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1376
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6336
_reflns_number_total             8818
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02497d4.cif
_cod_data_source_block           im022_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_hydrogen_treatment' value 'Mixed' was changed
to 'mixed' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1572027--1572043.cif.
;
_cod_database_code               1572028
_shelx_shelxl_version_number     2018/3
_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   0.972
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
C1 C 0.3205(2) 0.3933(2) 0.35147(16) 0.0168(5) Uani 1 1 d . . . . .
C2 C 0.3354(3) 0.4899(2) 0.42622(16) 0.0178(6) Uani 1 1 d . . . . .
C3 C 0.3494(3) 0.6117(2) 0.42981(17) 0.0199(6) Uani 1 1 d . . . . .
H3 H 0.348343 0.632981 0.383606 0.024 Uiso 1 1 calc R U . . .
C4 C 0.3648(3) 0.7002(3) 0.50100(17) 0.0226(6) Uani 1 1 d . . . . .
H4 H 0.374699 0.782734 0.503667 0.027 Uiso 1 1 calc R U . . .
C5 C 0.3661(3) 0.6697(3) 0.56881(17) 0.0222(6) Uani 1 1 d . . . . .
H5 H 0.377350 0.731514 0.617479 0.027 Uiso 1 1 calc R U . . .
C6 C 0.3509(3) 0.5495(3) 0.56603(17) 0.0210(6) Uani 1 1 d . . . . .
H6 H 0.350841 0.528928 0.612331 0.025 Uiso 1 1 calc R U . . .
C7 C 0.3359(3) 0.4597(2) 0.49463(16) 0.0190(6) Uani 1 1 d . . . . .
H7 H 0.325986 0.377375 0.492278 0.023 Uiso 1 1 calc R U . . .
C8 C 0.3202(3) 0.3573(2) 0.12719(16) 0.0180(6) Uani 1 1 d . . . . .
C9 C 0.2089(3) 0.4117(2) 0.11110(16) 0.0189(6) Uani 1 1 d . . . . .
C10 C 0.1765(3) 0.4434(2) 0.04199(17) 0.0216(6) Uani 1 1 d . . . . .
H10 H 0.103297 0.482005 0.031328 0.026 Uiso 1 1 calc R U . . .
C11 C 0.2477(3) 0.4202(3) -0.01150(18) 0.0245(6) Uani 1 1 d . . . . .
H11 H 0.221664 0.439982 -0.059133 0.029 Uiso 1 1 calc R U . . .
C12 C 0.3566(3) 0.3683(3) 0.00469(17) 0.0245(6) Uani 1 1 d . . . . .
H12 H 0.405698 0.353125 -0.032017 0.029 Uiso 1 1 calc R U . . .
C13 C 0.3963(3) 0.3375(2) 0.07371(17) 0.0199(6) Uani 1 1 d . . . . .
C14 C 0.1211(3) 0.4398(2) 0.16422(17) 0.0205(6) Uani 1 1 d . . . . .
H14 H 0.146703 0.399399 0.205624 0.025 Uiso 1 1 calc R U . . .
C15 C -0.0194(3) 0.3885(3) 0.11804(19) 0.0329(7) Uani 1 1 d . . . . .
H15A H -0.044072 0.418188 0.072546 0.049 Uiso 1 1 calc R U . . .
H15B H -0.074347 0.414122 0.152504 0.049 Uiso 1 1 calc R U . . .
H15C H -0.030480 0.300190 0.099314 0.049 Uiso 1 1 calc R U . . .
C16 C 0.1386(3) 0.5757(3) 0.2069(2) 0.0330(7) Uani 1 1 d . . . . .
H16A H 0.230221 0.606646 0.234923 0.050 Uiso 1 1 calc R U . . .
H16B H 0.088482 0.590069 0.245106 0.050 Uiso 1 1 calc R U . . .
H16C H 0.108372 0.617240 0.168086 0.050 Uiso 1 1 calc R U . . .
C17 C 0.5177(3) 0.2803(2) 0.08534(18) 0.0232(6) Uani 1 1 d . . . . .
H17 H 0.545087 0.279633 0.141348 0.028 Uiso 1 1 calc R U . . .
C18 C 0.4897(3) 0.1495(3) 0.0308(2) 0.0340(8) Uani 1 1 d . . . . .
H18A H 0.425841 0.102372 0.044612 0.051 Uiso 1 1 calc R U . . .
H18B H 0.569668 0.115062 0.037246 0.051 Uiso 1 1 calc R U . . .
H18C H 0.455782 0.147389 -0.024349 0.051 Uiso 1 1 calc R U . . .
C19 C 0.6292(3) 0.3506(3) 0.0713(2) 0.0334(7) Uani 1 1 d . . . . .
H19A H 0.606637 0.348086 0.015792 0.050 Uiso 1 1 calc R U . . .
H19B H 0.706977 0.314173 0.083631 0.050 Uiso 1 1 calc R U . . .
H19C H 0.645606 0.434628 0.105636 0.050 Uiso 1 1 calc R U . . .
C20 C 0.2272(3) 0.0229(2) 0.17594(15) 0.0169(5) Uani 1 1 d . . . . .
C21 C 0.1110(3) -0.0564(2) 0.12557(16) 0.0208(6) Uani 1 1 d . . . . .
C22 C 0.1181(3) -0.1775(3) 0.09223(18) 0.0288(7) Uani 1 1 d . . . . .
H22 H 0.041604 -0.231476 0.058747 0.035 Uiso 1 1 calc R U . . .
C23 C 0.2328(3) -0.2207(3) 0.1066(2) 0.0329(8) Uani 1 1 d . . . . .
H23 H 0.235511 -0.302997 0.081371 0.040 Uiso 1 1 calc R U . . .
C24 C 0.3438(3) -0.1453(3) 0.15738(19) 0.0269(7) Uani 1 1 d . . . . .
H24 H 0.421998 -0.177020 0.167933 0.032 Uiso 1 1 calc R U . . .
C25 C 0.3439(3) -0.0228(2) 0.19384(16) 0.0200(6) Uani 1 1 d . . . . .
C26 C -0.0216(3) -0.0174(3) 0.11034(18) 0.0250(6) Uani 1 1 d . . . . .
H26 H -0.008387 0.069076 0.112489 0.030 Uiso 1 1 calc R U . . .
C27 C -0.0826(3) -0.0242(3) 0.1761(2) 0.0360(8) Uani 1 1 d . . . . .
H27A H -0.096001 -0.108008 0.175932 0.054 Uiso 1 1 calc R U . . .
H27B H -0.165762 0.004504 0.166707 0.054 Uiso 1 1 calc R U . . .
H27C H -0.024833 0.026406 0.227593 0.054 Uiso 1 1 calc R U . . .
C28 C -0.1153(3) -0.0891(3) 0.02917(19) 0.0338(8) Uani 1 1 d . . . . .
H28A H -0.070610 -0.096892 -0.011585 0.051 Uiso 1 1 calc R U . . .
H28B H -0.188515 -0.046672 0.017531 0.051 Uiso 1 1 calc R U . . .
H28C H -0.146778 -0.169471 0.029651 0.051 Uiso 1 1 calc R U . . .
C29 C 0.4720(3) 0.0486(2) 0.25157(17) 0.0216(6) Uani 1 1 d . . . . .
H29 H 0.458763 0.133288 0.274673 0.026 Uiso 1 1 calc R U . . .
C30 C 0.5773(3) 0.0526(3) 0.2105(2) 0.0329(7) Uani 1 1 d . . . . .
H30A H 0.597219 -0.028714 0.191276 0.049 Uiso 1 1 calc R U . . .
H30B H 0.655179 0.106402 0.248199 0.049 Uiso 1 1 calc R U . . .
H30C H 0.547013 0.082837 0.165687 0.049 Uiso 1 1 calc R U . . .
C31 C 0.5177(3) -0.0029(3) 0.3197(2) 0.0342(8) Uani 1 1 d . . . . .
H31A H 0.456501 0.006011 0.351205 0.051 Uiso 1 1 calc R U . . .
H31B H 0.603258 0.040977 0.353460 0.051 Uiso 1 1 calc R U . . .
H31C H 0.522573 -0.088559 0.298192 0.051 Uiso 1 1 calc R U . . .
C32 C 0.1299(3) 0.2097(2) 0.37293(15) 0.0180(6) Uani 1 1 d . . . . .
C33 C 0.0320(3) 0.2816(2) 0.37695(16) 0.0201(6) Uani 1 1 d . . . . .
C34 C -0.0606(3) 0.2534(3) 0.41248(18) 0.0261(7) Uani 1 1 d . . . . .
H34 H -0.123392 0.304412 0.419188 0.031 Uiso 1 1 calc R U . . .
C35 C -0.0638(3) 0.1541(3) 0.43799(19) 0.0330(7) Uani 1 1 d . . . . .
H35 H -0.127177 0.137786 0.462573 0.040 Uiso 1 1 calc R U . . .
C36 C 0.0261(3) 0.0779(3) 0.42764(19) 0.0297(7) Uani 1 1 d . . . . .
H36 H 0.020355 0.006488 0.442063 0.036 Uiso 1 1 calc R U . . .
C37 C 0.1244(3) 0.1045(3) 0.39654(17) 0.0232(6) Uani 1 1 d . . . . .
C38 C 0.0117(3) 0.3826(3) 0.34068(17) 0.0229(6) Uani 1 1 d . . . . .
H38 H 0.081979 0.391472 0.315596 0.027 Uiso 1 1 calc R U . . .
C39 C 0.0158(3) 0.5045(3) 0.40143(18) 0.0268(7) Uani 1 1 d . . . . .
H39A H -0.059593 0.501069 0.421234 0.040 Uiso 1 1 calc R U . . .
H39B H 0.014818 0.567789 0.376242 0.040 Uiso 1 1 calc R U . . .
H39C H 0.094873 0.522581 0.445663 0.040 Uiso 1 1 calc R U . . .
C40 C -0.1179(3) 0.3474(3) 0.27564(19) 0.0306(7) Uani 1 1 d . . . . .
H40A H -0.115734 0.274918 0.233476 0.046 Uiso 1 1 calc R U . . .
H40B H -0.133273 0.413724 0.253722 0.046 Uiso 1 1 calc R U . . .
H40C H -0.187399 0.331000 0.298136 0.046 Uiso 1 1 calc R U . . .
C41 C 0.2223(3) 0.0182(3) 0.38931(18) 0.0265(7) Uani 1 1 d . . . . .
H41 H 0.270152 0.036946 0.353240 0.032 Uiso 1 1 calc R U . . .
C42 C 0.1595(4) -0.1148(3) 0.3529(2) 0.0413(9) Uani 1 1 d . . . . .
H42A H 0.118980 -0.138416 0.389445 0.062 Uiso 1 1 calc R U . . .
H42B H 0.225541 -0.164751 0.343358 0.062 Uiso 1 1 calc R U . . .
H42C H 0.093734 -0.126176 0.302663 0.062 Uiso 1 1 calc R U . . .
C43 C 0.3204(3) 0.0412(3) 0.4694(2) 0.0342(7) Uani 1 1 d . . . . .
H43A H 0.364975 0.124885 0.488822 0.051 Uiso 1 1 calc R U . . .
H43B H 0.383454 -0.013670 0.463977 0.051 Uiso 1 1 calc R U . . .
H43C H 0.275995 0.027309 0.506983 0.051 Uiso 1 1 calc R U . . .
C44 C 0.7427(3) 0.7117(3) 0.3290(2) 0.0296(7) Uani 1 1 d . . . . .
F1 F 0.77204(19) 0.68948(17) 0.39800(11) 0.0400(5) Uani 1 1 d . . . . .
F2 F 0.83952(18) 0.69033(18) 0.29796(13) 0.0434(5) Uani 1 1 d . . . . .
F3 F 0.73798(19) 0.83021(16) 0.34534(13) 0.0433(5) Uani 1 1 d . . . . .
N1 N 0.3625(2) 0.4148(2) 0.29511(13) 0.0175(5) Uani 1 1 d . . . . .
O1 O 0.6191(2) 0.49825(17) 0.25064(13) 0.0294(5) Uani 1 1 d . . . . .
O2 O 0.4985(2) 0.64601(19) 0.30639(13) 0.0313(5) Uani 1 1 d . . . . .
O3 O 0.5712(2) 0.6608(2) 0.19376(14) 0.0345(5) Uani 1 1 d . . . . .
P1 P 0.37594(7) 0.29952(6) 0.21084(4) 0.01684(16) Uani 1 1 d . . . . .
P2 P 0.20104(7) 0.18169(6) 0.20872(4) 0.01641(16) Uani 1 1 d . . . . .
P3 P 0.27277(7) 0.23492(6) 0.33942(4) 0.01689(16) Uani 1 1 d . . . . .
S3 S 0.59088(7) 0.61950(6) 0.26145(4) 0.02382(17) Uani 1 1 d . . . . .
H1 H 0.403(3) 0.485(3) 0.2996(19) 0.030(9) Uiso 1 1 d . . . . .
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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 121.0(2) . . ?
N1 C1 P3 115.82(19) . . ?
C2 C1 P3 122.2(2) . . ?
C7 C2 C3 119.6(2) . . ?
C7 C2 C1 119.5(2) . . ?
C3 C2 C1 120.9(2) . . ?
C4 C3 C2 119.5(3) . . ?
C3 C4 C5 120.5(3) . . ?
C6 C5 C4 120.6(3) . . ?
C5 C6 C7 119.2(3) . . ?
C6 C7 C2 120.5(3) . . ?
C9 C8 C13 119.8(3) . . ?
C9 C8 P1 126.0(2) . . ?
C13 C8 P1 114.1(2) . . ?
C10 C9 C8 118.3(2) . . ?
C10 C9 C14 116.8(2) . . ?
C8 C9 C14 124.9(2) . . ?
C11 C10 C9 121.9(3) . . ?
C12 C11 C10 119.6(3) . . ?
C11 C12 C13 121.4(3) . . ?
C12 C13 C8 118.9(3) . . ?
C12 C13 C17 116.9(2) . . ?
C8 C13 C17 124.1(3) . . ?
C15 C14 C9 111.3(2) . . ?
C15 C14 C16 111.3(3) . . ?
C9 C14 C16 111.4(2) . . ?
C13 C17 C19 112.5(3) . . ?
C13 C17 C18 110.5(2) . . ?
C19 C17 C18 109.8(2) . . ?
C25 C20 C21 120.1(2) . . ?
C25 C20 P2 127.9(2) . . ?
C21 C20 P2 111.9(2) . . ?
C22 C21 C20 118.2(3) . . ?
C22 C21 C26 118.2(3) . . ?
C20 C21 C26 123.5(2) . . ?
C23 C22 C21 121.6(3) . . ?
C22 C23 C24 120.3(3) . . ?
C23 C24 C25 121.3(3) . . ?
C24 C25 C20 118.4(3) . . ?
C24 C25 C29 115.7(2) . . ?
C20 C25 C29 125.9(2) . . ?
C21 C26 C28 113.9(3) . . ?
C21 C26 C27 110.6(3) . . ?
C28 C26 C27 109.8(3) . . ?
C25 C29 C30 111.9(2) . . ?
C25 C29 C31 111.5(2) . . ?
C30 C29 C31 109.4(3) . . ?
C33 C32 C37 119.9(2) . . ?
C33 C32 P3 127.4(2) . . ?
C37 C32 P3 112.7(2) . . ?
C34 C33 C32 117.9(3) . . ?
C34 C33 C38 116.1(2) . . ?
C32 C33 C38 125.8(2) . . ?
C35 C34 C33 122.1(3) . . ?
C34 C35 C36 119.6(3) . . ?
C35 C36 C37 120.9(3) . . ?
C36 C37 C32 119.1(3) . . ?
C36 C37 C41 117.9(3) . . ?
C32 C37 C41 123.0(3) . . ?
C33 C38 C39 113.3(2) . . ?
C33 C38 C40 109.1(2) . . ?
C39 C38 C40 109.8(2) . . ?
C43 C41 C37 110.1(2) . . ?
C43 C41 C42 111.3(3) . . ?
C37 C41 C42 113.2(3) . . ?
F2 C44 F1 107.9(3) . . ?
F2 C44 F3 107.3(2) . . ?
F1 C44 F3 106.9(3) . . ?
F2 C44 S3 110.9(2) . . ?
F1 C44 S3 111.6(2) . . ?
F3 C44 S3 112.0(2) . . ?
C1 N1 P1 124.01(19) . . ?
N1 P1 C8 104.74(11) . . ?
N1 P1 P2 91.24(8) . . ?
C8 P1 P2 104.65(9) . . ?
C20 P2 P3 103.55(9) . . ?
C20 P2 P1 107.61(9) . . ?
P3 P2 P1 88.53(4) . . ?
C1 P3 C32 112.40(12) . . ?
C1 P3 P2 93.98(9) . . ?
C32 P3 P2 105.80(9) . . ?
O3 S3 O1 116.70(13) . . ?
O3 S3 O2 115.58(14) . . ?
O1 S3 O2 112.24(13) . . ?
O3 S3 C44 103.70(14) . . ?
O1 S3 C44 102.41(13) . . ?
O2 S3 C44 103.89(14) . . ?
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
C1 N1 1.311(3) . ?
C1 C2 1.473(4) . ?
C1 P3 1.822(3) . ?
C2 C7 1.400(4) . ?
C2 C3 1.404(4) . ?
C3 C4 1.381(4) . ?
C4 C5 1.391(4) . ?
C5 C6 1.390(4) . ?
C6 C7 1.391(4) . ?
C8 C9 1.415(4) . ?
C8 C13 1.421(4) . ?
C8 P1 1.838(3) . ?
C9 C10 1.394(4) . ?
C9 C14 1.521(4) . ?
C10 C11 1.382(4) . ?
C11 C12 1.376(4) . ?
C12 C13 1.391(4) . ?
C13 C17 1.519(4) . ?
C14 C15 1.521(4) . ?
C14 C16 1.534(4) . ?
C17 C19 1.528(4) . ?
C17 C18 1.530(4) . ?
C20 C25 1.413(4) . ?
C20 C21 1.429(4) . ?
C20 P2 1.854(3) . ?
C21 C22 1.393(4) . ?
C21 C26 1.527(4) . ?
C22 C23 1.373(5) . ?
C23 C24 1.376(4) . ?
C24 C25 1.400(4) . ?
C25 C29 1.522(4) . ?
C26 C28 1.532(4) . ?
C26 C27 1.539(4) . ?
C29 C30 1.527(4) . ?
C29 C31 1.532(4) . ?
C32 C33 1.412(4) . ?
C32 C37 1.420(4) . ?
C32 P3 1.842(3) . ?
C33 C34 1.398(4) . ?
C33 C38 1.521(4) . ?
C34 C35 1.374(4) . ?
C35 C36 1.386(4) . ?
C36 C37 1.387(4) . ?
C37 C41 1.529(4) . ?
C38 C39 1.532(4) . ?
C38 C40 1.533(4) . ?
C41 C43 1.518(5) . ?
C41 C42 1.531(4) . ?
C44 F2 1.327(4) . ?
C44 F1 1.332(4) . ?
C44 F3 1.343(3) . ?
C44 S3 1.827(3) . ?
N1 P1 1.790(2) . ?
O1 S3 1.446(2) . ?
O2 S3 1.453(2) . ?
O3 S3 1.434(2) . ?
P1 P2 2.2428(10) . ?
P2 P3 2.2123(10) . ?
