#------------------------------------------------------------------------------
#$Date: 2023-03-02 09:55:14 +0200 (Thu, 02 Mar 2023) $
#$Revision: 281227 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/85/1568555.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_1568555
loop_
_publ_author_name
'König, Nils'
'Godínez-Loyola, Yokari'
'Yang, Fangshun'
'Laube, Christian'
'Laue, Michael'
'Lönnecke, Peter'
'Strassert, Cristian A.'
'Hey-Hawkins, Evamarie'
_publ_section_title
;
 Facile modification of phosphole-based aggregation-induced emission
 luminogens with sulfonyl isocyanates
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              2267
_journal_page_last               2274
_journal_paper_doi               10.1039/D3SC00308F
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C34 H25 Cl N O2 P S'
_chemical_formula_sum            'C34 H25 Cl N O2 P S'
_chemical_formula_weight         578.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-11 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.5580(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.4340(2)
_cell_length_b                   15.6804(2)
_cell_length_c                   22.1748(3)
_cell_measurement_reflns_used    15648
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      31.8470
_cell_measurement_theta_min      2.2370
_cell_volume                     5708.57(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_molecular_graphics
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
 or
 DIAMOND Version 4.5.3
 K. Brandenburg, Crystal Impact GbR, Bonn, Germany
;
_computing_publication_material
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT-2018-2
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.3560
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            73955
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        30.510
_diffrn_reflns_theta_max         32.229
_diffrn_reflns_theta_min         1.796
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.74a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       prism
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     934
_refine_ls_number_reflns         18861
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0502P)²+1.6699P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1139
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13633
_reflns_number_total             18861
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc00308f2.cif
_cod_data_source_block           comp_9a_x3292fin
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1568555
_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.
;
loop_
_space_group_symop_operation_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_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
Cl1 Cl 0.66137(3) 0.84107(4) 0.17688(3) 0.03092(15) Uani 0.872(2) 1 d D . P A 1
Cl2 Cl 1.11627(3) 0.63519(3) 0.42734(3) 0.04823(13) Uani 1 1 d . . . . .
S1 S 0.59361(4) 0.80709(4) 0.24999(3) 0.02333(13) Uani 0.872(2) 1 d D . P A 1
S2 S 1.05798(2) 0.74244(2) 0.46047(2) 0.02347(8) Uani 1 1 d . . . . .
P1 P 0.49976(2) 0.66519(2) 0.21076(2) 0.01838(8) Uani 1 1 d . . . . .
P2 P 0.89475(2) 0.70556(2) 0.42993(2) 0.01733(7) Uani 1 1 d . . . . .
O1 O 0.5739(2) 0.88707(16) 0.27662(10) 0.0361(5) Uani 0.872(2) 1 d D . P A 1
O2 O 0.64567(15) 0.74983(18) 0.28280(11) 0.0325(4) Uani 0.872(2) 1 d D . P A 1
O3 O 1.10515(8) 0.76222(8) 0.51376(6) 0.0339(3) Uani 1 1 d . . . . .
O4 O 1.05788(8) 0.80101(8) 0.41108(6) 0.0356(3) Uani 1 1 d . . . . .
N1 N 0.51582(8) 0.76601(8) 0.21926(6) 0.0224(2) Uani 1 1 d D . . . .
N2 N 0.97286(8) 0.70801(8) 0.47691(5) 0.0206(2) Uani 1 1 d . . . . .
C1 C 0.57282(9) 0.59820(9) 0.17571(6) 0.0200(3) Uani 1 1 d . . . . .
C2 C 0.60045(9) 0.54069(9) 0.21760(6) 0.0191(3) Uani 1 1 d . . . . .
C3 C 0.56232(9) 0.54748(9) 0.27826(6) 0.0191(3) Uani 1 1 d . . . . .
C4 C 0.50393(9) 0.60793(9) 0.28086(6) 0.0195(3) Uani 1 1 d . . . . .
C5 C 0.40419(9) 0.65738(9) 0.16952(6) 0.0201(3) Uani 1 1 d . . . . .
C6 C 0.37963(10) 0.57882(10) 0.14542(7) 0.0235(3) Uani 1 1 d . . . . .
C7 C 0.30633(10) 0.57308(11) 0.11198(7) 0.0263(3) Uani 1 1 d . . . . .
C8 C 0.25759(11) 0.64469(11) 0.10352(8) 0.0302(3) Uani 1 1 d . . . . .
C9 C 0.28146(11) 0.72208(12) 0.12819(9) 0.0347(4) Uani 1 1 d . . . . .
C10 C 0.35535(10) 0.72928(10) 0.16109(8) 0.0278(3) Uani 1 1 d . . . . .
C11 C 0.58331(9) 0.59894(10) 0.10999(6) 0.0217(3) Uani 1 1 d . . . . .
C12 C 0.58284(12) 0.67549(11) 0.07813(8) 0.0319(4) Uani 1 1 d . . . . .
C13 C 0.58917(13) 0.67566(13) 0.01560(8) 0.0376(4) Uani 1 1 d . . . . .
C14 C 0.59495(11) 0.60024(13) -0.01551(8) 0.0342(4) Uani 1 1 d . . . . .
C15 C 0.59394(11) 0.52351(13) 0.01531(7) 0.0321(4) Uani 1 1 d . . . . .
C16 C 0.58805(10) 0.52274(11) 0.07734(7) 0.0261(3) Uani 1 1 d . . . . .
C17 C 0.66079(9) 0.47386(9) 0.20474(6) 0.0196(3) Uani 1 1 d . . . . .
C18 C 0.73404(9) 0.49642(10) 0.17931(7) 0.0223(3) Uani 1 1 d . . . . .
C19 C 0.78905(10) 0.43380(11) 0.16357(7) 0.0267(3) Uani 1 1 d . . . . .
C20 C 0.77106(11) 0.34837(11) 0.17237(7) 0.0287(3) Uani 1 1 d . . . . .
C21 C 0.69878(11) 0.32572(11) 0.19825(8) 0.0278(3) Uani 1 1 d . . . . .
C22 C 0.64403(10) 0.38785(10) 0.21482(7) 0.0225(3) Uani 1 1 d . . . . .
C23 C 0.59225(9) 0.49632(9) 0.33063(6) 0.0204(3) Uani 1 1 d . . . . .
C24 C 0.67589(10) 0.49192(10) 0.34450(7) 0.0232(3) Uani 1 1 d . . . . .
C25 C 0.70533(11) 0.44886(11) 0.39553(7) 0.0291(3) Uani 1 1 d . . . . .
C26 C 0.65166(13) 0.40965(12) 0.43297(8) 0.0352(4) Uani 1 1 d . . . . .
C27 C 0.56850(12) 0.41221(11) 0.41918(8) 0.0339(4) Uani 1 1 d . . . . .
C28 C 0.53842(10) 0.45546(10) 0.36822(7) 0.0266(3) Uani 1 1 d . . . . .
C29 C 0.45484(9) 0.63589(10) 0.33183(6) 0.0205(3) Uani 1 1 d . . . . .
C30 C 0.47932(11) 0.70424(11) 0.36846(7) 0.0278(3) Uani 1 1 d . . . . .
C31 C 0.42901(13) 0.73366(12) 0.41291(8) 0.0347(4) Uani 1 1 d . . . . .
C32 C 0.35460(12) 0.69507(12) 0.42113(8) 0.0347(4) Uani 1 1 d . . . . .
C33 C 0.33060(11) 0.62630(12) 0.38579(8) 0.0333(4) Uani 1 1 d . . . . .
C34 C 0.37998(10) 0.59694(11) 0.34100(7) 0.0265(3) Uani 1 1 d . . . . .
C35 C 0.87016(9) 0.80609(9) 0.39609(6) 0.0186(3) Uani 1 1 d . . . . .
C36 C 0.87498(8) 0.79772(9) 0.33548(6) 0.0183(3) Uani 1 1 d . . . . .
C37 C 0.89477(9) 0.70878(9) 0.31476(6) 0.0183(3) Uani 1 1 d . . . . .
C38 C 0.90396(9) 0.65001(9) 0.35956(6) 0.0183(3) Uani 1 1 d . . . . .
C39 C 0.81357(9) 0.66160(9) 0.47087(7) 0.0205(3) Uani 1 1 d . . . . .
C40 C 0.73597(10) 0.65699(10) 0.44241(7) 0.0247(3) Uani 1 1 d . . . . .
C41 C 0.67257(10) 0.62075(11) 0.47252(8) 0.0300(3) Uani 1 1 d . . . . .
C42 C 0.68595(12) 0.58921(12) 0.53024(9) 0.0346(4) Uani 1 1 d . . . . .
C43 C 0.76276(12) 0.59331(13) 0.55829(8) 0.0364(4) Uani 1 1 d . . . . .
C44 C 0.82713(11) 0.63009(11) 0.52891(7) 0.0285(3) Uani 1 1 d . . . . .
C45 C 0.86409(9) 0.88311(9) 0.43386(6) 0.0187(3) Uani 1 1 d . . . . .
C46 C 0.81075(9) 0.88447(10) 0.48119(7) 0.0219(3) Uani 1 1 d . . . . .
C47 C 0.80741(10) 0.95519(10) 0.51865(7) 0.0240(3) Uani 1 1 d . . . . .
C48 C 0.85703(10) 1.02491(10) 0.50958(7) 0.0243(3) Uani 1 1 d . . . . .
C49 C 0.91053(10) 1.02375(10) 0.46272(7) 0.0247(3) Uani 1 1 d . . . . .
C50 C 0.91408(9) 0.95381(10) 0.42493(7) 0.0224(3) Uani 1 1 d . . . . .
C51 C 0.86259(9) 0.87033(9) 0.29352(6) 0.0189(3) Uani 1 1 d . . . . .
C52 C 0.79452(9) 0.92243(10) 0.29876(7) 0.0224(3) Uani 1 1 d . . . . .
C53 C 0.78344(11) 0.99382(11) 0.26224(7) 0.0276(3) Uani 1 1 d . . . . .
C54 C 0.83977(11) 1.01319(10) 0.21962(7) 0.0275(3) Uani 1 1 d . . . . .
C55 C 0.90706(10) 0.96135(10) 0.21343(7) 0.0268(3) Uani 1 1 d . . . . .
C56 C 0.91869(10) 0.89030(10) 0.25023(7) 0.0239(3) Uani 1 1 d . . . . .
C57 C 0.90543(9) 0.69128(9) 0.24996(6) 0.0197(3) Uani 1 1 d . . . . .
C58 C 0.84398(10) 0.71011(10) 0.20662(7) 0.0235(3) Uani 1 1 d . . . . .
C59 C 0.85699(12) 0.69569(11) 0.14578(7) 0.0300(3) Uani 1 1 d . . . . .
C60 C 0.93040(12) 0.66401(12) 0.12820(8) 0.0344(4) Uani 1 1 d . . . . .
C61 C 0.99182(12) 0.64497(12) 0.17106(8) 0.0323(4) Uani 1 1 d . . . . .
C62 C 0.97926(10) 0.65807(10) 0.23192(7) 0.0252(3) Uani 1 1 d . . . . .
C63 C 0.91036(9) 0.55633(9) 0.35802(6) 0.0188(3) Uani 1 1 d . . . . .
C64 C 0.88173(9) 0.50772(10) 0.30832(7) 0.0215(3) Uani 1 1 d . . . . .
C65 C 0.88441(10) 0.41948(10) 0.31009(7) 0.0242(3) Uani 1 1 d . . . . .
C66 C 0.91645(10) 0.37718(10) 0.36093(7) 0.0255(3) Uani 1 1 d . . . . .
C67 C 0.94459(9) 0.42409(10) 0.41044(7) 0.0238(3) Uani 1 1 d . . . . .
C68 C 0.94112(9) 0.51256(10) 0.40928(7) 0.0214(3) Uani 1 1 d . . . . .
Cl1F Cl 0.6622(4) 0.7455(5) 0.2971(3) 0.0325(4) Uani 0.128(2) 1 d D . P A 2
S1F S 0.5962(3) 0.8150(4) 0.2327(2) 0.02333(13) Uani 0.128(2) 1 d D . P A 2
O1F O 0.5783(18) 0.8918(11) 0.2633(9) 0.0361(5) Uani 0.128(2) 1 d D . P A 2
O2F O 0.6490(7) 0.8159(9) 0.1833(5) 0.03092(15) Uani 0.128(2) 1 d D . P A 2
H6 H 0.4111(12) 0.5304(13) 0.1531(8) 0.033(5) Uiso 1 1 d . . . . .
H7 H 0.2901(12) 0.5181(13) 0.0947(9) 0.037(5) Uiso 1 1 d . . . . .
H8 H 0.2076(13) 0.6397(13) 0.0801(9) 0.039(6) Uiso 1 1 d . . . . .
H9 H 0.2465(14) 0.7710(14) 0.1222(10) 0.047(6) Uiso 1 1 d . . . . .
H10 H 0.3742(13) 0.7825(13) 0.1777(9) 0.037(5) Uiso 1 1 d . . . . .
H12 H 0.5812(13) 0.7289(13) 0.0998(9) 0.038(6) Uiso 1 1 d . . . . .
H13 H 0.5871(14) 0.7297(15) -0.0051(10) 0.048(6) Uiso 1 1 d . . . . .
H14 H 0.5977(14) 0.6001(14) -0.0608(10) 0.049(6) Uiso 1 1 d . . . . .
H15 H 0.5962(13) 0.4715(14) -0.0063(9) 0.039(6) Uiso 1 1 d . . . . .
H16 H 0.5859(12) 0.4677(13) 0.0983(9) 0.036(5) Uiso 1 1 d . . . . .
H18 H 0.7437(11) 0.5555(12) 0.1728(8) 0.024(5) Uiso 1 1 d . . . . .
H19 H 0.8399(12) 0.4526(12) 0.1466(8) 0.029(5) Uiso 1 1 d . . . . .
H20 H 0.8100(13) 0.3072(13) 0.1616(9) 0.038(5) Uiso 1 1 d . . . . .
H21 H 0.6850(13) 0.2671(14) 0.2028(9) 0.038(6) Uiso 1 1 d . . . . .
H22 H 0.5934(12) 0.3724(12) 0.2318(8) 0.027(5) Uiso 1 1 d . . . . .
H24 H 0.7156(11) 0.5207(11) 0.3169(8) 0.022(4) Uiso 1 1 d . . . . .
H25 H 0.7627(14) 0.4483(14) 0.4059(9) 0.042(6) Uiso 1 1 d . . . . .
H26 H 0.6735(13) 0.3820(14) 0.4681(9) 0.042(6) Uiso 1 1 d . . . . .
H27 H 0.5314(14) 0.3834(15) 0.4461(10) 0.050(6) Uiso 1 1 d . . . . .
H28 H 0.4786(12) 0.4562(12) 0.3571(8) 0.032(5) Uiso 1 1 d . . . . .
H30 H 0.5319(14) 0.7320(14) 0.3629(9) 0.043(6) Uiso 1 1 d . . . . .
H31 H 0.4463(13) 0.7816(14) 0.4370(10) 0.044(6) Uiso 1 1 d . . . . .
H32 H 0.3161(14) 0.7158(14) 0.4529(9) 0.045(6) Uiso 1 1 d . . . . .
H33 H 0.2796(14) 0.5972(14) 0.3916(9) 0.045(6) Uiso 1 1 d . . . . .
H34 H 0.3626(13) 0.5467(14) 0.3149(9) 0.045(6) Uiso 1 1 d . . . . .
H40 H 0.7263(12) 0.6785(12) 0.4021(9) 0.030(5) Uiso 1 1 d . . . . .
H41 H 0.6174(12) 0.6170(12) 0.4526(8) 0.030(5) Uiso 1 1 d . . . . .
H42 H 0.6401(15) 0.5632(15) 0.5513(10) 0.051(6) Uiso 1 1 d . . . . .
H43 H 0.7725(14) 0.5747(14) 0.5996(10) 0.049(6) Uiso 1 1 d . . . . .
H44 H 0.8826(13) 0.6328(13) 0.5484(9) 0.037(5) Uiso 1 1 d . . . . .
H46 H 0.7768(12) 0.8363(12) 0.4878(8) 0.031(5) Uiso 1 1 d . . . . .
H47 H 0.7703(13) 0.9544(13) 0.5518(9) 0.040(6) Uiso 1 1 d . . . . .
H48 H 0.8545(12) 1.0735(12) 0.5344(8) 0.029(5) Uiso 1 1 d . . . . .
H49 H 0.9432(13) 1.0732(13) 0.4567(9) 0.036(5) Uiso 1 1 d . . . . .
H50 H 0.9512(11) 0.9539(11) 0.3918(8) 0.023(4) Uiso 1 1 d . . . . .
H52 H 0.7557(11) 0.9068(11) 0.3274(8) 0.025(5) Uiso 1 1 d . . . . .
H53 H 0.7373(13) 1.0278(13) 0.2662(9) 0.040(6) Uiso 1 1 d . . . . .
H54 H 0.8318(12) 1.0615(13) 0.1946(9) 0.035(5) Uiso 1 1 d . . . . .
H55 H 0.9461(13) 0.9758(14) 0.1824(9) 0.043(6) Uiso 1 1 d . . . . .
H56 H 0.9649(13) 0.8553(13) 0.2460(9) 0.033(5) Uiso 1 1 d . . . . .
H58 H 0.7921(12) 0.7312(12) 0.2177(8) 0.029(5) Uiso 1 1 d . . . . .
H59 H 0.8163(13) 0.7079(13) 0.1181(9) 0.039(6) Uiso 1 1 d . . . . .
H60 H 0.9395(13) 0.6568(13) 0.0859(10) 0.042(6) Uiso 1 1 d . . . . .
H61 H 1.0438(15) 0.6241(15) 0.1584(10) 0.055(7) Uiso 1 1 d . . . . .
H62 H 1.0226(12) 0.6455(12) 0.2641(8) 0.027(5) Uiso 1 1 d . . . . .
H64 H 0.8604(11) 0.5345(11) 0.2732(8) 0.021(4) Uiso 1 1 d . . . . .
H65 H 0.8649(13) 0.3881(13) 0.2756(9) 0.038(6) Uiso 1 1 d . . . . .
H66 H 0.9205(12) 0.3156(12) 0.3621(8) 0.028(5) Uiso 1 1 d . . . . .
H67 H 0.9667(12) 0.3950(12) 0.4466(8) 0.031(5) Uiso 1 1 d . . . . .
H68 H 0.9602(10) 0.5442(11) 0.4441(7) 0.017(4) 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
Cl Cl 0.1484 0.1585 '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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O2 S1 O1 119.08(16) . . ?
O2 S1 N1 115.23(12) . . ?
O1 S1 N1 110.25(17) . . ?
O2 S1 Cl1 103.34(12) . . ?
O1 S1 Cl1 103.69(11) . . ?
N1 S1 Cl1 102.85(6) . . ?
O3 S2 O4 118.68(8) . . ?
O3 S2 N2 110.11(7) . . ?
O4 S2 N2 115.58(7) . . ?
O3 S2 Cl2 103.14(6) . . ?
O4 S2 Cl2 103.48(6) . . ?
N2 S2 Cl2 103.55(5) . . ?
N1 P1 C5 105.24(7) . . ?
N1 P1 C4 112.93(7) . . ?
C5 P1 C4 114.09(7) . . ?
N1 P1 C1 120.96(7) . . ?
C5 P1 C1 109.12(7) . . ?
C4 P1 C1 94.69(7) . . ?
N2 P2 C35 114.09(7) . . ?
N2 P2 C39 105.74(7) . . ?
C35 P2 C39 113.24(7) . . ?
N2 P2 C38 118.36(7) . . ?
C35 P2 C38 95.12(7) . . ?
C39 P2 C38 110.36(7) . . ?
S1F N1 P1 130.1(2) . . ?
S1 N1 P1 125.61(8) . . ?
S2 N2 P2 123.55(8) . . ?
C2 C1 C11 129.10(14) . . ?
C2 C1 P1 107.56(11) . . ?
C11 C1 P1 122.16(11) . . ?
C1 C2 C17 123.04(13) . . ?
C1 C2 C3 114.98(13) . . ?
C17 C2 C3 121.94(12) . . ?
C4 C3 C23 124.00(13) . . ?
C4 C3 C2 114.22(12) . . ?
C23 C3 C2 121.61(13) . . ?
C3 C4 C29 130.60(13) . . ?
C3 C4 P1 108.28(11) . . ?
C29 C4 P1 120.74(11) . . ?
C10 C5 C6 120.58(14) . . ?
C10 C5 P1 120.12(11) . . ?
C6 C5 P1 119.30(11) . . ?
C7 C6 C5 119.39(15) . . ?
C8 C7 C6 120.10(15) . . ?
C9 C8 C7 120.38(15) . . ?
C8 C9 C10 120.29(16) . . ?
C5 C10 C9 119.25(15) . . ?
C12 C11 C16 118.16(14) . . ?
C12 C11 C1 120.65(14) . . ?
C16 C11 C1 121.03(14) . . ?
C11 C12 C13 120.46(17) . . ?
C14 C13 C12 120.46(17) . . ?
C13 C14 C15 119.84(16) . . ?
C16 C15 C14 120.09(17) . . ?
C15 C16 C11 120.96(16) . . ?
C22 C17 C18 119.25(14) . . ?
C22 C17 C2 120.98(13) . . ?
C18 C17 C2 119.70(13) . . ?
C19 C18 C17 120.28(15) . . ?
C20 C19 C18 120.12(15) . . ?
C19 C20 C21 119.78(15) . . ?
C22 C21 C20 120.47(16) . . ?
C21 C22 C17 120.08(15) . . ?
C24 C23 C28 119.27(14) . . ?
C24 C23 C3 119.31(13) . . ?
C28 C23 C3 121.35(14) . . ?
C25 C24 C23 120.53(15) . . ?
C26 C25 C24 119.88(16) . . ?
C25 C26 C27 120.23(16) . . ?
C26 C27 C28 120.28(17) . . ?
C27 C28 C23 119.80(16) . . ?
C30 C29 C34 119.01(15) . . ?
C30 C29 C4 121.24(14) . . ?
C34 C29 C4 119.62(14) . . ?
C31 C30 C29 120.14(17) . . ?
C32 C31 C30 120.28(17) . . ?
C33 C32 C31 119.91(16) . . ?
C32 C33 C34 120.25(17) . . ?
C33 C34 C29 120.39(16) . . ?
C36 C35 C45 130.54(13) . . ?
C36 C35 P2 108.00(10) . . ?
C45 C35 P2 120.28(10) . . ?
C35 C36 C51 122.45(13) . . ?
C35 C36 C37 114.48(12) . . ?
C51 C36 C37 123.07(12) . . ?
C38 C37 C57 124.73(13) . . ?
C38 C37 C36 115.01(12) . . ?
C57 C37 C36 120.23(12) . . ?
C37 C38 C63 131.69(13) . . ?
C37 C38 P2 107.15(10) . . ?
C63 C38 P2 120.78(10) . . ?
C44 C39 C40 120.35(14) . . ?
C44 C39 P2 121.11(12) . . ?
C40 C39 P2 118.51(11) . . ?
C41 C40 C39 119.61(15) . . ?
C42 C41 C40 120.14(16) . . ?
C41 C42 C43 120.30(16) . . ?
C42 C43 C44 120.39(17) . . ?
C39 C44 C43 119.21(16) . . ?
C46 C45 C50 119.10(13) . . ?
C46 C45 C35 119.95(13) . . ?
C50 C45 C35 120.88(13) . . ?
C47 C46 C45 120.30(14) . . ?
C48 C47 C46 120.31(15) . . ?
C47 C48 C49 119.64(14) . . ?
C50 C49 C48 120.55(15) . . ?
C49 C50 C45 120.10(14) . . ?
C52 C51 C56 118.87(14) . . ?
C52 C51 C36 119.16(13) . . ?
C56 C51 C36 121.93(13) . . ?
C53 C52 C51 120.57(15) . . ?
C54 C53 C52 120.01(15) . . ?
C55 C54 C53 119.99(15) . . ?
C54 C55 C56 120.16(15) . . ?
C55 C56 C51 120.41(15) . . ?
C58 C57 C62 119.59(14) . . ?
C58 C57 C37 121.08(13) . . ?
C62 C57 C37 119.30(13) . . ?
C59 C58 C57 119.68(15) . . ?
C60 C59 C58 120.45(16) . . ?
C59 C60 C61 120.22(15) . . ?
C60 C61 C62 119.89(17) . . ?
C61 C62 C57 120.16(15) . . ?
C68 C63 C64 117.81(13) . . ?
C68 C63 C38 119.52(13) . . ?
C64 C63 C38 122.54(13) . . ?
C65 C64 C63 120.74(14) . . ?
C64 C65 C66 120.65(14) . . ?
C67 C66 C65 119.37(14) . . ?
C66 C67 C68 120.29(14) . . ?
C67 C68 C63 121.13(14) . . ?
O1F S1F O2F 120.2(12) . . ?
O1F S1F N1 108.7(13) . . ?
O2F S1F N1 113.6(6) . . ?
O1F S1F Cl1F 103.4(9) . . ?
O2F S1F Cl1F 102.6(6) . . ?
N1 S1F Cl1F 106.9(3) . . ?
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
Cl1 S1 2.0767(11) . ?
Cl2 S2 2.0852(6) . ?
S1 O2 1.418(3) . ?
S1 O1 1.430(2) . ?
S1 N1 1.5607(14) . ?
S2 O3 1.4185(12) . ?
S2 O4 1.4291(12) . ?
S2 N2 1.5578(13) . ?
P1 N1 1.6125(13) . ?
P1 C5 1.7860(15) . ?
P1 C4 1.7938(14) . ?
P1 C1 1.7979(15) . ?
P2 N2 1.6173(13) . ?
P2 C35 1.7844(14) . ?
P2 C39 1.7852(15) . ?
P2 C38 1.7992(14) . ?
N1 S1F 1.545(6) . ?
C1 C2 1.358(2) . ?
C1 C11 1.475(2) . ?
C2 C17 1.479(2) . ?
C2 C3 1.513(2) . ?
C3 C4 1.352(2) . ?
C3 C23 1.478(2) . ?
C4 C29 1.484(2) . ?
C5 C10 1.392(2) . ?
C5 C6 1.395(2) . ?
C6 C7 1.389(2) . ?
C7 C8 1.387(2) . ?
C8 C9 1.381(2) . ?
C9 C10 1.393(2) . ?
C11 C12 1.393(2) . ?
C11 C16 1.401(2) . ?
C12 C13 1.395(2) . ?
C13 C14 1.374(3) . ?
C14 C15 1.384(3) . ?
C15 C16 1.383(2) . ?
C17 C22 1.397(2) . ?
C17 C18 1.398(2) . ?
C18 C19 1.390(2) . ?
C19 C20 1.387(2) . ?
C20 C21 1.388(2) . ?
C21 C22 1.387(2) . ?
C23 C24 1.397(2) . ?
C23 C28 1.398(2) . ?
C24 C25 1.386(2) . ?
C25 C26 1.382(3) . ?
C26 C27 1.388(3) . ?
C27 C28 1.390(2) . ?
C29 C30 1.393(2) . ?
C29 C34 1.396(2) . ?
C30 C31 1.393(2) . ?
C31 C32 1.384(3) . ?
C32 C33 1.380(3) . ?
C33 C34 1.389(2) . ?
C35 C36 1.3562(19) . ?
C35 C45 1.4756(19) . ?
C36 C51 1.4786(19) . ?
C36 C37 1.508(2) . ?
C37 C38 1.3587(19) . ?
C37 C57 1.4808(19) . ?
C38 C63 1.4731(19) . ?
C39 C44 1.387(2) . ?
C39 C40 1.399(2) . ?
C40 C41 1.384(2) . ?
C41 C42 1.381(3) . ?
C42 C43 1.384(3) . ?
C43 C44 1.392(2) . ?
C45 C46 1.397(2) . ?
C45 C50 1.399(2) . ?
C46 C47 1.388(2) . ?
C47 C48 1.384(2) . ?
C48 C49 1.391(2) . ?
C49 C50 1.383(2) . ?
C51 C52 1.394(2) . ?
C51 C56 1.396(2) . ?
C52 C53 1.389(2) . ?
C53 C54 1.386(2) . ?
C54 C55 1.384(2) . ?
C55 C56 1.389(2) . ?
C57 C58 1.394(2) . ?
C57 C62 1.395(2) . ?
C58 C59 1.394(2) . ?
C59 C60 1.377(3) . ?
C60 C61 1.388(3) . ?
C61 C62 1.390(2) . ?
C63 C68 1.403(2) . ?
C63 C64 1.404(2) . ?
C64 C65 1.385(2) . ?
C65 C66 1.391(2) . ?
C66 C67 1.384(2) . ?
C67 C68 1.389(2) . ?
Cl1F S1F 2.064(8) . ?
S1F O1F 1.420(13) . ?
S1F O2F 1.429(10) . ?
