#------------------------------------------------------------------------------
#$Date: 2024-12-06 18:32:25 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296377 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/27/1572747.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_1572747
loop_
_publ_author_name
'Guo, Jia-Dong'
'Korsaye, Feven-Alemu'
'Schutz, Dorian'
'Ciofini, Ilaria'
'Miesch, Laurence'
_publ_section_title
;
 Photocatalyst-free, visible-light-induced regio- and stereoselective
 synthesis of phosphorylated enamines from N-allenamides via
 [1,3]-sulfonyl shift at room temperature.
;
_journal_issue                   43
_journal_name_full               'Chemical science'
_journal_page_first              17962
_journal_page_last               17970
_journal_paper_doi               10.1039/d4sc05190d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C30 H26 Br F3 N O3 P S'
_chemical_formula_sum            'C30 H26 Br F3 N O3 P S'
_chemical_formula_weight         648.46
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-13 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                112.2560(10)
_cell_angle_beta                 111.385(2)
_cell_angle_gamma                90.4840(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2345(4)
_cell_length_b                   12.0047(4)
_cell_length_c                   13.9944(6)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.93
_cell_measurement_theta_min      2.16
_cell_volume                     1460.15(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/3(Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            79769
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.122
_diffrn_reflns_theta_min         1.945
_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
_exptl_absorpt_coefficient_mu    1.585
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.611
_refine_diff_density_min         -1.708
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         8606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0367P)²+1.5957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0961
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7140
_reflns_number_total             8606
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05190d2.cif
_cod_data_source_block           elmjd230705
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

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

 Adding full bibliography for 1572747--1572749.cif.
;
_cod_database_code               1572747
_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   0.742
_shelx_estimated_absorpt_t_max   0.833
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
S1 S 0.63607(4) 0.16420(4) 0.72385(3) 0.01798(9) Uani 1 1 d . . . . .
O1 O 0.54855(14) 0.05223(12) 0.63268(11) 0.0233(3) Uani 1 1 d . . . . .
O2 O 0.77209(14) 0.15681(12) 0.80074(11) 0.0246(3) Uani 1 1 d . . . . .
C1 C 0.53904(19) 0.23196(16) 0.80685(14) 0.0200(3) Uani 1 1 d . . . . .
C2 C 0.4078(2) 0.26109(19) 0.75778(17) 0.0279(4) Uani 1 1 d . . . . .
H2 H 0.370232 0.245921 0.680271 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3317(2) 0.3126(2) 0.82302(19) 0.0325(4) Uani 1 1 d . . . . .
H3 H 0.241350 0.332360 0.789536 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3856(2) 0.3360(2) 0.93685(19) 0.0340(5) Uani 1 1 d . . . . .
C5 C 0.5146(3) 0.3025(3) 0.98254(19) 0.0452(6) Uani 1 1 d . . . . .
H5 H 0.550707 0.314494 1.059266 0.054 Uiso 1 1 calc R U . . .
C6 C 0.5928(2) 0.2515(2) 0.91879(17) 0.0362(5) Uani 1 1 d . . . . .
H6 H 0.682331 0.230282 0.951868 0.043 Uiso 1 1 calc R U . . .
C7 C 0.3066(3) 0.3980(3) 1.0093(2) 0.0508(7) Uani 1 1 d . . . . .
H7A H 0.328589 0.370829 1.070448 0.076 Uiso 1 1 calc R U . . .
H7B H 0.203931 0.376696 0.963517 0.076 Uiso 1 1 calc R U . . .
H7C H 0.335901 0.486685 1.041134 0.076 Uiso 1 1 calc R U . . .
C8 C 0.65987(18) 0.26732(15) 0.67032(14) 0.0173(3) Uani 1 1 d . . . . .
C9 C 0.58329(18) 0.23458(15) 0.55852(14) 0.0178(3) Uani 1 1 d . . . . .
H9 H 0.529068 0.154512 0.516636 0.021 Uiso 1 1 calc R U . . .
N1 N 0.57656(16) 0.30399(13) 0.50131(12) 0.0189(3) Uani 1 1 d . . . . .
H1 H 0.612839 0.382268 0.538491 0.023 Uiso 1 1 calc R U . . .
C10 C 0.51013(18) 0.25182(15) 0.37856(14) 0.0175(3) Uani 1 1 d . . . . .
H10 H 0.493823 0.160984 0.352072 0.021 Uiso 1 1 calc R U . . .
P1 P 0.33381(5) 0.29740(4) 0.33105(4) 0.01900(9) Uani 1 1 d . . . . .
O3 O 0.33823(15) 0.43177(12) 0.36597(12) 0.0269(3) Uani 1 1 d . . . . .
C11 C 0.2520(2) 0.21014(17) 0.18089(15) 0.0235(3) Uani 1 1 d . . . . .
C12 C 0.1230(2) 0.2380(2) 0.12385(18) 0.0345(5) Uani 1 1 d . . . . .
H12 H 0.083091 0.300601 0.164254 0.041 Uiso 1 1 calc R U . . .
C13 C 0.0524(3) 0.1750(3) 0.0084(2) 0.0470(6) Uani 1 1 d . . . . .
H13 H -0.036073 0.194070 -0.030011 0.056 Uiso 1 1 calc R U . . .
C14 C 0.1098(3) 0.0850(3) -0.0509(2) 0.0508(7) Uani 1 1 d . . . . .
H14 H 0.061876 0.043032 -0.130207 0.061 Uiso 1 1 calc R U . . .
C15 C 0.2367(3) 0.0557(3) 0.0045(2) 0.0555(8) Uani 1 1 d . . . . .
H15 H 0.275799 -0.006904 -0.036691 0.067 Uiso 1 1 calc R U . . .
C16 C 0.3082(3) 0.1173(2) 0.12099(18) 0.0418(6) Uani 1 1 d . . . . .
H16 H 0.394964 0.095903 0.159177 0.050 Uiso 1 1 calc R U . . .
C17 C 0.23214(19) 0.23919(17) 0.38847(15) 0.0225(3) Uani 1 1 d . . . . .
C18 C 0.2033(2) 0.1146(2) 0.3603(2) 0.0322(4) Uani 1 1 d . . . . .
H18 H 0.235792 0.058255 0.308461 0.039 Uiso 1 1 calc R U . . .
C19 C 0.1273(3) 0.0724(2) 0.4075(2) 0.0432(6) Uani 1 1 d . . . . .
H19 H 0.110380 -0.012291 0.390111 0.052 Uiso 1 1 calc R U . . .
C20 C 0.0762(3) 0.1544(3) 0.4803(2) 0.0459(6) Uani 1 1 d . . . . .
H20 H 0.024150 0.125808 0.512903 0.055 Uiso 1 1 calc R U . . .
C21 C 0.1005(3) 0.2769(3) 0.5056(2) 0.0453(6) Uani 1 1 d . . . . .
H21 H 0.063242 0.332323 0.554362 0.054 Uiso 1 1 calc R U . . .
C22 C 0.1793(2) 0.3207(2) 0.46043(18) 0.0328(4) Uani 1 1 d . . . . .
H22 H 0.196666 0.405657 0.478756 0.039 Uiso 1 1 calc R U . . .
C23 C 0.61089(19) 0.28340(16) 0.33149(14) 0.0205(3) Uani 1 1 d . . . . .
C24 C 0.7028(2) 0.20549(17) 0.29978(17) 0.0260(4) Uani 1 1 d . . . . .
C25 C 0.8007(2) 0.2380(2) 0.26347(19) 0.0340(5) Uani 1 1 d . . . . .
H25 H 0.862336 0.183637 0.242982 0.041 Uiso 1 1 calc R U . . .
C26 C 0.8078(3) 0.3500(2) 0.25739(19) 0.0363(5) Uani 1 1 d . . . . .
H26 H 0.874600 0.373064 0.232812 0.044 Uiso 1 1 calc R U . . .
C27 C 0.7178(3) 0.4284(2) 0.28703(19) 0.0354(5) Uani 1 1 d . . . . .
H27 H 0.722006 0.504936 0.281951 0.043 Uiso 1 1 calc R U . . .
C28 C 0.6210(2) 0.39575(18) 0.32430(17) 0.0277(4) Uani 1 1 d . . . . .
H28 H 0.560450 0.451035 0.345305 0.033 Uiso 1 1 calc R U . . .
Br1 Br 0.69570(2) 0.04936(2) 0.30257(3) 0.04223(8) Uani 1 1 d . . . . .
C29 C 0.76029(18) 0.38511(16) 0.75306(14) 0.0190(3) Uani 1 1 d . . . . .
H29A H 0.773514 0.397059 0.830202 0.023 Uiso 1 1 calc R U . . .
H29B H 0.717247 0.453787 0.738824 0.023 Uiso 1 1 calc R U . . .
C30 C 0.9034(2) 0.38763(19) 0.74587(19) 0.0301(4) Uani 1 1 d . . . . .
F1 F 0.89606(15) 0.39023(16) 0.64928(13) 0.0483(4) Uani 1 1 d . . . . .
F2 F 0.99543(14) 0.48843(13) 0.82863(13) 0.0437(3) Uani 1 1 d . . . . .
F3 F 0.96536(14) 0.29243(13) 0.75444(15) 0.0493(4) Uani 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'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 S1 O2 118.08(8) . . ?
O1 S1 C8 109.41(8) . . ?
O2 S1 C8 109.58(8) . . ?
O1 S1 C1 107.99(8) . . ?
O2 S1 C1 106.07(8) . . ?
C8 S1 C1 104.86(8) . . ?
C6 C1 C2 120.65(18) . . ?
C6 C1 S1 119.70(15) . . ?
C2 C1 S1 119.62(14) . . ?
C1 C2 C3 119.24(18) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 121.1(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 118.35(19) . . ?
C5 C4 C7 120.5(2) . . ?
C3 C4 C7 121.2(2) . . ?
C4 C5 C6 121.4(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 119.2(2) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C29 127.01(15) . . ?
C9 C8 S1 116.56(13) . . ?
C29 C8 S1 116.41(12) . . ?
N1 C9 C8 126.63(16) . . ?
N1 C9 H9 116.7 . . ?
C8 C9 H9 116.7 . . ?
C9 N1 C10 121.16(14) . . ?
C9 N1 H1 119.4 . . ?
C10 N1 H1 119.4 . . ?
N1 C10 C23 110.36(14) . . ?
N1 C10 P1 110.01(12) . . ?
C23 C10 P1 114.48(12) . . ?
N1 C10 H10 107.2 . . ?
C23 C10 H10 107.2 . . ?
P1 C10 H10 107.2 . . ?
O3 P1 C17 110.86(9) . . ?
O3 P1 C11 113.69(8) . . ?
C17 P1 C11 105.89(9) . . ?
O3 P1 C10 114.36(8) . . ?
C17 P1 C10 105.51(8) . . ?
C11 P1 C10 105.84(8) . . ?
C16 C11 C12 119.25(19) . . ?
C16 C11 P1 124.26(15) . . ?
C12 C11 P1 116.48(16) . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.1(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 119.8(2) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C22 C17 C18 119.73(19) . . ?
C22 C17 P1 118.79(16) . . ?
C18 C17 P1 121.47(15) . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 119.7(2) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.6(2) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 119.4(2) . . ?
C17 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C28 C23 C24 116.99(17) . . ?
C28 C23 C10 120.71(17) . . ?
C24 C23 C10 122.20(16) . . ?
C25 C24 C23 121.99(19) . . ?
C25 C24 Br1 117.25(16) . . ?
C23 C24 Br1 120.76(14) . . ?
C26 C25 C24 119.5(2) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 119.97(19) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 120.3(2) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 121.3(2) . . ?
C27 C28 H28 119.3 . . ?
C23 C28 H28 119.3 . . ?
C8 C29 C30 112.70(15) . . ?
C8 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
C8 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
F3 C30 F1 106.80(19) . . ?
F3 C30 F2 106.34(17) . . ?
F1 C30 F2 105.96(17) . . ?
F3 C30 C29 113.79(17) . . ?
F1 C30 C29 112.25(16) . . ?
F2 C30 C29 111.20(17) . . ?
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
S1 O1 1.4437(13) . ?
S1 O2 1.4441(13) . ?
S1 C8 1.7273(17) . ?
S1 C1 1.7708(18) . ?
C1 C6 1.379(3) . ?
C1 C2 1.384(3) . ?
C2 C3 1.386(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(3) . ?
C4 C7 1.508(3) . ?
C5 C6 1.388(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.361(2) . ?
C8 C29 1.505(2) . ?
C9 N1 1.344(2) . ?
C9 H9 0.9500 . ?
N1 C10 1.460(2) . ?
N1 H1 0.8800 . ?
C10 C23 1.523(2) . ?
C10 P1 1.8480(18) . ?
C10 H10 1.0000 . ?
P1 O3 1.4928(14) . ?
P1 C17 1.7999(19) . ?
P1 C11 1.8025(19) . ?
C11 C16 1.389(3) . ?
C11 C12 1.390(3) . ?
C12 C13 1.385(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.387(3) . ?
C17 C18 1.394(3) . ?
C18 C19 1.385(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.373(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.396(3) . ?
C23 C24 1.401(3) . ?
C24 C25 1.389(3) . ?
C24 Br1 1.891(2) . ?
C25 C26 1.383(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.505(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 F3 1.335(2) . ?
C30 F1 1.339(3) . ?
C30 F2 1.348(2) . ?
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
O1 S1 C1 C6 119.72(18) . . . . ?
O2 S1 C1 C6 -7.77(19) . . . . ?
C8 S1 C1 C6 -123.70(18) . . . . ?
O1 S1 C1 C2 -58.15(17) . . . . ?
O2 S1 C1 C2 174.37(15) . . . . ?
C8 S1 C1 C2 58.44(17) . . . . ?
C6 C1 C2 C3 1.3(3) . . . . ?
S1 C1 C2 C3 179.16(16) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C2 C3 C4 C5 -2.3(4) . . . . ?
C2 C3 C4 C7 176.8(2) . . . . ?
C3 C4 C5 C6 2.8(4) . . . . ?
C7 C4 C5 C6 -176.4(3) . . . . ?
C2 C1 C6 C5 -0.9(4) . . . . ?
S1 C1 C6 C5 -178.7(2) . . . . ?
C4 C5 C6 C1 -1.2(4) . . . . ?
O1 S1 C8 C9 7.13(16) . . . . ?
O2 S1 C8 C9 138.06(13) . . . . ?
C1 S1 C8 C9 -108.47(14) . . . . ?
O1 S1 C8 C29 -174.38(12) . . . . ?
O2 S1 C8 C29 -43.45(15) . . . . ?
C1 S1 C8 C29 70.01(14) . . . . ?
C29 C8 C9 N1 -3.9(3) . . . . ?
S1 C8 C9 N1 174.40(14) . . . . ?
C8 C9 N1 C10 169.50(16) . . . . ?
C9 N1 C10 C23 -127.70(17) . . . . ?
C9 N1 C10 P1 105.04(16) . . . . ?
N1 C10 P1 O3 62.42(14) . . . . ?
C23 C10 P1 O3 -62.51(14) . . . . ?
N1 C10 P1 C17 -59.67(13) . . . . ?
C23 C10 P1 C17 175.40(12) . . . . ?
N1 C10 P1 C11 -171.64(11) . . . . ?
C23 C10 P1 C11 63.43(14) . . . . ?
O3 P1 C11 C16 134.0(2) . . . . ?
C17 P1 C11 C16 -104.1(2) . . . . ?
C10 P1 C11 C16 7.6(2) . . . . ?
O3 P1 C11 C12 -47.28(19) . . . . ?
C17 P1 C11 C12 74.67(18) . . . . ?
C10 P1 C11 C12 -173.63(16) . . . . ?
C16 C11 C12 C13 -0.9(3) . . . . ?
P1 C11 C12 C13 -179.68(19) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
C12 C13 C14 C15 1.1(5) . . . . ?
C13 C14 C15 C16 -0.3(5) . . . . ?
C12 C11 C16 C15 1.6(4) . . . . ?
P1 C11 C16 C15 -179.7(2) . . . . ?
C14 C15 C16 C11 -1.0(5) . . . . ?
O3 P1 C17 C22 -3.82(18) . . . . ?
C11 P1 C17 C22 -127.57(16) . . . . ?
C10 P1 C17 C22 120.50(16) . . . . ?
O3 P1 C17 C18 174.81(16) . . . . ?
C11 P1 C17 C18 51.05(18) . . . . ?
C10 P1 C17 C18 -60.88(18) . . . . ?
C22 C17 C18 C19 -2.8(3) . . . . ?
P1 C17 C18 C19 178.63(18) . . . . ?
C17 C18 C19 C20 2.0(4) . . . . ?
C18 C19 C20 C21 0.0(4) . . . . ?
C19 C20 C21 C22 -1.4(4) . . . . ?
C18 C17 C22 C21 1.4(3) . . . . ?
P1 C17 C22 C21 -179.93(18) . . . . ?
C20 C21 C22 C17 0.6(4) . . . . ?
N1 C10 C23 C28 -82.9(2) . . . . ?
P1 C10 C23 C28 41.8(2) . . . . ?
N1 C10 C23 C24 93.3(2) . . . . ?
P1 C10 C23 C24 -141.92(15) . . . . ?
C28 C23 C24 C25 0.5(3) . . . . ?
C10 C23 C24 C25 -175.93(18) . . . . ?
C28 C23 C24 Br1 -178.47(14) . . . . ?
C10 C23 C24 Br1 5.1(2) . . . . ?
C23 C24 C25 C26 -0.5(3) . . . . ?
Br1 C24 C25 C26 178.50(17) . . . . ?
C24 C25 C26 C27 -0.1(3) . . . . ?
C25 C26 C27 C28 0.7(3) . . . . ?
C26 C27 C28 C23 -0.8(3) . . . . ?
C24 C23 C28 C27 0.2(3) . . . . ?
C10 C23 C28 C27 176.60(18) . . . . ?
C9 C8 C29 C30 -79.0(2) . . . . ?
S1 C8 C29 C30 102.71(16) . . . . ?
C8 C29 C30 F3 -53.4(2) . . . . ?
C8 C29 C30 F1 68.0(2) . . . . ?
C8 C29 C30 F2 -173.45(16) . . . . ?
