#------------------------------------------------------------------------------
#$Date: 2025-03-07 18:30:27 +0200 (Fri, 07 Mar 2025) $
#$Revision: 298328 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/05/7130584.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_7130584
loop_
_publ_author_name
'Andrews, Ryan'
'De Backere, John'
'Stephan, Douglas W.'
_publ_section_title
;
 Synthesis and reactivity of donor stabilized thionylium (SO2+) dications
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04129D
_journal_year                    2022
_chemical_formula_moiety         'C36 H30 O P2, 2(C F3 O3 S)'
_chemical_formula_sum            'C38 H30 F6 O7 P2 S2'
_chemical_formula_weight         838.68
_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_date             2022-07-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-07-13 deposited with the CCDC.	2022-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                94.582(4)
_cell_angle_beta                 93.015(4)
_cell_angle_gamma                98.970(4)
_cell_formula_units_Z            2
_cell_length_a                   8.6157(9)
_cell_length_b                   11.1675(11)
_cell_length_c                   19.509(2)
_cell_measurement_reflns_used    4977
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      27.73
_cell_measurement_theta_min      2.551
_cell_volume                     1844.2(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_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  0.0572
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32039
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.628
_diffrn_reflns_theta_min         2.210
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0589 before and 0.0525 after correction.
The Ratio of minimum to maximum transmission is 0.9401.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       Shard
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         10326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0506P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1178
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6605
_reflns_number_total             10326
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04129d2.cif
_cod_data_source_block           ra042_tri_a
_cod_depositor_comments
;

2025-03-05
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         419.34
_cod_original_formula_moiety         '0.5(C36 H30 O P2), C F3 O3 S'
_cod_original_formula_units_Z            4
_cod_original_formula_sum        'C19 H15 F3 O3.50 P S'
_cod_database_code               7130584
_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_max   0.972
_shelx_estimated_absorpt_t_min   0.966
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C013(H013), C014(H014), C016(H016), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D),
 C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J)
;
_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
P001 P 0.46074(6) 0.27648(4) 0.82220(2) 0.01663(11) Uani 1 1 d . . . . .
S002 S 0.29605(6) 0.79573(5) 0.56831(3) 0.02295(12) Uani 1 1 d . . . . .
S003 S 0.75839(6) 0.75933(4) 0.92394(3) 0.02344(12) Uani 1 1 d . . . . .
P004 P 0.58679(6) 0.28383(4) 0.67355(2) 0.01685(11) Uani 1 1 d . . . . .
F005 F 0.49352(15) 0.81477(12) 0.67709(6) 0.0401(3) Uani 1 1 d . . . . .
F006 F 0.53132(15) 0.72834(12) 0.82604(7) 0.0414(3) Uani 1 1 d . . . . .
F007 F 0.32948(16) 0.64787(12) 0.66432(7) 0.0465(4) Uani 1 1 d . . . . .
F008 F 0.68916(16) 0.89812(12) 0.82847(7) 0.0445(4) Uani 1 1 d . . . . .
F009 F 0.52284(16) 0.67487(13) 0.59900(7) 0.0456(4) Uani 1 1 d . . . . .
O00A O 0.50316(16) 0.28647(13) 0.74448(7) 0.0270(3) Uani 1 1 d . . . . .
F00B F 0.51736(17) 0.87271(14) 0.90419(8) 0.0519(4) Uani 1 1 d . . . . .
O00C O 0.84207(18) 0.69318(14) 0.87547(8) 0.0351(4) Uani 1 1 d . . . . .
O00D O 0.84941(18) 0.86890(14) 0.95846(8) 0.0369(4) Uani 1 1 d . . . . .
O00E O 0.66241(18) 0.68504(14) 0.96752(8) 0.0343(4) Uani 1 1 d . . . . .
O00F O 0.19696(19) 0.85706(14) 0.61122(8) 0.0397(4) Uani 1 1 d . . . . .
O00G O 0.41127(18) 0.87389(14) 0.53507(8) 0.0374(4) Uani 1 1 d . . . . .
O00H O 0.21510(19) 0.69032(14) 0.52647(8) 0.0410(4) Uani 1 1 d . . . . .
C00I C 0.6355(2) 0.28776(17) 0.87501(10) 0.0195(4) Uani 1 1 d . . . . .
C00J C 0.4276(2) 0.27002(17) 0.61092(9) 0.0197(4) Uani 1 1 d . . . . .
C00K C 0.3583(2) 0.40016(17) 0.83960(10) 0.0205(4) Uani 1 1 d . . . . .
C00L C 0.7157(2) 0.42399(17) 0.67378(9) 0.0180(4) Uani 1 1 d . . . . .
C00M C 0.3380(2) 0.13455(17) 0.82491(10) 0.0192(4) Uani 1 1 d . . . . .
C00N C 0.6981(2) 0.16383(17) 0.67116(10) 0.0202(4) Uani 1 1 d . . . . .
C00O C 0.6952(2) 0.52883(17) 0.71366(10) 0.0223(4) Uani 1 1 d . . . . .
H00O H 0.612262 0.526881 0.743986 0.027 Uiso 1 1 calc R U . . .
C00P C 0.3844(2) 0.47152(17) 0.90175(11) 0.0238(4) Uani 1 1 d . . . . .
H00P H 0.459464 0.455532 0.935871 0.029 Uiso 1 1 calc R U . . .
C00Q C 0.2399(2) 0.12408(18) 0.87946(10) 0.0265(5) Uani 1 1 d . . . . .
H00Q H 0.240074 0.191341 0.912527 0.032 Uiso 1 1 calc R U . . .
C00R C 0.8368(2) 0.42685(19) 0.62843(10) 0.0253(4) Uani 1 1 d . . . . .
H00R H 0.850753 0.355052 0.601501 0.030 Uiso 1 1 calc R U . . .
C00S C 0.1411(2) -0.08251(18) 0.83621(11) 0.0265(5) Uani 1 1 d . . . . .
H00S H 0.071371 -0.156376 0.839298 0.032 Uiso 1 1 calc R U . . .
C00T C 0.3406(2) 0.03529(18) 0.77709(10) 0.0228(4) Uani 1 1 d . . . . .
H00T H 0.409949 0.041676 0.740797 0.027 Uiso 1 1 calc R U . . .
C00U C 0.6762(2) 0.07175(18) 0.61798(11) 0.0256(4) Uani 1 1 d . . . . .
H00U H 0.594870 0.067988 0.582687 0.031 Uiso 1 1 calc R U . . .
C00V C 0.2407(2) -0.07280(18) 0.78316(11) 0.0264(5) Uani 1 1 d . . . . .
H00V H 0.240923 -0.140669 0.750551 0.032 Uiso 1 1 calc R U . . .
C00W C 0.7398(2) 0.39774(19) 0.88414(10) 0.0245(4) Uani 1 1 d . . . . .
H00W H 0.713901 0.467592 0.864232 0.029 Uiso 1 1 calc R U . . .
C00X C 0.4163(2) 0.73014(19) 0.63006(11) 0.0270(5) Uani 1 1 d . . . . .
C00Y C 0.9359(2) 0.53547(19) 0.62331(11) 0.0295(5) Uani 1 1 d . . . . .
H00Y H 1.017487 0.538701 0.592278 0.035 Uiso 1 1 calc R U . . .
C00Z C 0.7978(2) 0.63631(18) 0.70838(11) 0.0267(5) Uani 1 1 d . . . . .
H00Z H 0.786373 0.708077 0.735949 0.032 Uiso 1 1 calc R U . . .
C010 C 0.4066(2) 0.37155(19) 0.57648(11) 0.0278(5) Uani 1 1 d . . . . .
H010 H 0.484009 0.442776 0.582133 0.033 Uiso 1 1 calc R U . . .
C011 C 0.1422(2) 0.01495(19) 0.88509(11) 0.0289(5) Uani 1 1 d . . . . .
H011 H 0.075933 0.006822 0.922406 0.035 Uiso 1 1 calc R U . . .
C012 C 0.3154(2) 0.1645(2) 0.60175(11) 0.0296(5) Uani 1 1 d . . . . .
H012 H 0.330294 0.094838 0.624671 0.036 Uiso 1 1 calc R U . . .
C013 C 0.8195(2) 0.1710(2) 0.72280(11) 0.0298(5) Uani 1 1 d . . . . .
H013 H 0.834656 0.235300 0.758649 0.036 Uiso 1 1 calc R U . . .
C014 C 0.6722(3) 0.18514(19) 0.90482(11) 0.0313(5) Uani 1 1 d . . . . .
H014 H 0.600400 0.110782 0.899468 0.038 Uiso 1 1 calc R U . . .
C015 C 0.6168(3) 0.8177(2) 0.86819(11) 0.0295(5) Uani 1 1 d . . . . .
C016 C 0.9163(2) 0.63931(19) 0.66330(11) 0.0284(5) Uani 1 1 d . . . . .
H016 H 0.985032 0.713470 0.659703 0.034 Uiso 1 1 calc R U . . .
C017 C 0.8951(3) -0.0082(2) 0.66819(13) 0.0377(6) Uani 1 1 d . . . . .
H017 H 0.963157 -0.067513 0.666923 0.045 Uiso 1 1 calc R U . . .
C018 C 0.7758(3) -0.0152(2) 0.61727(12) 0.0365(6) Uani 1 1 d . . . . .
H018 H 0.761578 -0.079598 0.581526 0.044 Uiso 1 1 calc R U . . .
C019 C 0.9164(3) 0.0842(2) 0.72107(12) 0.0365(6) Uani 1 1 d . . . . .
H019 H 0.998120 0.087664 0.756184 0.044 Uiso 1 1 calc R U . . .
C01A C 0.3004(3) 0.5664(2) 0.91384(13) 0.0372(6) Uani 1 1 d . . . . .
H01A H 0.318309 0.615916 0.956300 0.045 Uiso 1 1 calc R U . . .
C01B C 0.2469(3) 0.4227(2) 0.78944(12) 0.0400(6) Uani 1 1 d . . . . .
H01B H 0.228077 0.373411 0.746909 0.048 Uiso 1 1 calc R U . . .
C01C C 0.1595(3) 0.2647(2) 0.52558(12) 0.0357(6) Uani 1 1 d . . . . .
H01C H 0.066352 0.263432 0.497038 0.043 Uiso 1 1 calc R U . . .
C01D C 0.8811(2) 0.4040(2) 0.92244(11) 0.0344(5) Uani 1 1 d . . . . .
H01D H 0.952274 0.478626 0.929357 0.041 Uiso 1 1 calc R U . . .
C01E C 0.1817(3) 0.1630(2) 0.55862(12) 0.0370(6) Uani 1 1 d . . . . .
H01E H 0.104808 0.091533 0.551707 0.044 Uiso 1 1 calc R U . . .
C01F C 0.2716(3) 0.3674(2) 0.53390(12) 0.0372(6) Uani 1 1 d . . . . .
H01F H 0.256484 0.436327 0.510272 0.045 Uiso 1 1 calc R U . . .
C01G C 0.9184(3) 0.3024(2) 0.95042(13) 0.0413(6) Uani 1 1 d . . . . .
H01G H 1.016816 0.307186 0.975720 0.050 Uiso 1 1 calc R U . . .
C01H C 0.1922(3) 0.5890(2) 0.86501(15) 0.0460(7) Uani 1 1 d . . . . .
H01H H 0.135211 0.654255 0.873798 0.055 Uiso 1 1 calc R U . . .
C01I C 0.1644(3) 0.5181(3) 0.80291(15) 0.0507(8) Uani 1 1 d . . . . .
H01I H 0.088588 0.534807 0.769360 0.061 Uiso 1 1 calc R U . . .
C01J C 0.8162(3) 0.1938(2) 0.94256(13) 0.0425(6) Uani 1 1 d . . . . .
H01J H 0.843608 0.124753 0.962836 0.051 Uiso 1 1 calc R U . . .
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'
F F 0.0171 0.0103 '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
O00A P001 C00I 109.33(9) . . ?
O00A P001 C00K 103.56(8) . . ?
O00A P001 C00M 106.83(8) . . ?
C00I P001 C00K 112.79(9) . . ?
C00I P001 C00M 111.88(9) . . ?
C00M P001 C00K 111.91(9) . . ?
O00F S002 O00H 114.56(10) . . ?
O00F S002 C00X 103.14(10) . . ?
O00G S002 O00F 115.22(10) . . ?
O00G S002 O00H 115.83(10) . . ?
O00G S002 C00X 102.61(10) . . ?
O00H S002 C00X 102.79(10) . . ?
O00C S003 C015 102.76(10) . . ?
O00D S003 O00C 114.90(10) . . ?
O00D S003 C015 102.74(10) . . ?
O00E S003 O00C 114.93(10) . . ?
O00E S003 O00D 114.99(9) . . ?
O00E S003 C015 104.13(10) . . ?
O00A P004 C00J 103.22(8) . . ?
O00A P004 C00L 107.11(9) . . ?
O00A P004 C00N 108.10(8) . . ?
C00J P004 C00L 112.22(9) . . ?
C00N P004 C00J 116.43(9) . . ?
C00N P004 C00L 109.15(9) . . ?
P001 O00A P004 164.79(10) . . ?
C00W C00I P001 119.70(14) . . ?
C014 C00I P001 119.70(15) . . ?
C014 C00I C00W 120.53(18) . . ?
C010 C00J P004 118.46(15) . . ?
C010 C00J C012 120.48(18) . . ?
C012 C00J P004 120.67(15) . . ?
C00P C00K P001 121.21(14) . . ?
C00P C00K C01B 120.44(19) . . ?
C01B C00K P001 118.33(17) . . ?
C00O C00L P004 122.78(15) . . ?
C00O C00L C00R 120.66(18) . . ?
C00R C00L P004 116.47(15) . . ?
C00Q C00M P001 116.59(15) . . ?
C00Q C00M C00T 120.44(18) . . ?
C00T C00M P001 122.93(15) . . ?
C00U C00N P004 122.06(15) . . ?
C00U C00N C013 120.95(18) . . ?
C013 C00N P004 116.79(15) . . ?
C00L C00O H00O 120.5 . . ?
C00Z C00O C00L 118.99(19) . . ?
C00Z C00O H00O 120.5 . . ?
C00K C00P H00P 120.2 . . ?
C00K C00P C01A 119.5(2) . . ?
C01A C00P H00P 120.2 . . ?
C00M C00Q H00Q 120.2 . . ?
C011 C00Q C00M 119.53(19) . . ?
C011 C00Q H00Q 120.2 . . ?
C00L C00R H00R 120.4 . . ?
C00Y C00R C00L 119.23(19) . . ?
C00Y C00R H00R 120.4 . . ?
C00V C00S H00S 119.8 . . ?
C00V C00S C011 120.39(19) . . ?
C011 C00S H00S 119.8 . . ?
C00M C00T H00T 120.4 . . ?
C00V C00T C00M 119.17(19) . . ?
C00V C00T H00T 120.4 . . ?
C00N C00U H00U 120.7 . . ?
C00N C00U C018 118.7(2) . . ?
C018 C00U H00U 120.7 . . ?
C00S C00V C00T 120.45(19) . . ?
C00S C00V H00V 119.8 . . ?
C00T C00V H00V 119.8 . . ?
C00I C00W H00W 120.3 . . ?
C01D C00W C00I 119.4(2) . . ?
C01D C00W H00W 120.3 . . ?
F005 C00X S002 111.68(14) . . ?
F005 C00X F007 106.88(17) . . ?
F007 C00X S002 111.84(14) . . ?
F009 C00X S002 111.26(15) . . ?
F009 C00X F005 107.47(17) . . ?
F009 C00X F007 107.46(17) . . ?
C00R C00Y H00Y 119.9 . . ?
C016 C00Y C00R 120.1(2) . . ?
C016 C00Y H00Y 119.9 . . ?
C00O C00Z H00Z 119.8 . . ?
C016 C00Z C00O 120.3(2) . . ?
C016 C00Z H00Z 119.8 . . ?
C00J C010 H010 120.4 . . ?
C01F C010 C00J 119.3(2) . . ?
C01F C010 H010 120.4 . . ?
C00Q C011 C00S 120.0(2) . . ?
C00Q C011 H011 120.0 . . ?
C00S C011 H011 120.0 . . ?
C00J C012 H012 120.5 . . ?
C01E C012 C00J 118.9(2) . . ?
C01E C012 H012 120.5 . . ?
C00N C013 H013 120.3 . . ?
C019 C013 C00N 119.4(2) . . ?
C019 C013 H013 120.3 . . ?
C00I C014 H014 120.6 . . ?
C01J C014 C00I 118.8(2) . . ?
C01J C014 H014 120.6 . . ?
F006 C015 S003 111.36(14) . . ?
F008 C015 S003 111.18(15) . . ?
F008 C015 F006 107.05(18) . . ?
F00B C015 S003 111.80(15) . . ?
F00B C015 F006 107.58(18) . . ?
F00B C015 F008 107.64(18) . . ?
C00Y C016 H016 119.7 . . ?
C00Z C016 C00Y 120.68(19) . . ?
C00Z C016 H016 119.7 . . ?
C018 C017 H017 119.7 . . ?
C018 C017 C019 120.6(2) . . ?
C019 C017 H017 119.7 . . ?
C00U C018 H018 119.8 . . ?
C017 C018 C00U 120.4(2) . . ?
C017 C018 H018 119.8 . . ?
C013 C019 C017 120.0(2) . . ?
C013 C019 H019 120.0 . . ?
C017 C019 H019 120.0 . . ?
C00P C01A H01A 119.9 . . ?
C01H C01A C00P 120.2(2) . . ?
C01H C01A H01A 119.9 . . ?
C00K C01B H01B 120.6 . . ?
C01I C01B C00K 118.8(2) . . ?
C01I C01B H01B 120.6 . . ?
C01E C01C H01C 119.9 . . ?
C01F C01C H01C 119.9 . . ?
C01F C01C C01E 120.2(2) . . ?
C00W C01D H01D 120.0 . . ?
C01G C01D C00W 120.0(2) . . ?
C01G C01D H01D 120.0 . . ?
C012 C01E H01E 119.7 . . ?
C01C C01E C012 120.5(2) . . ?
C01C C01E H01E 119.7 . . ?
C010 C01F H01F 119.7 . . ?
C01C C01F C010 120.5(2) . . ?
C01C C01F H01F 119.7 . . ?
C01D C01G H01G 119.4 . . ?
C01D C01G C01J 121.3(2) . . ?
C01J C01G H01G 119.4 . . ?
C01A C01H H01H 119.6 . . ?
C01A C01H C01I 120.8(2) . . ?
C01I C01H H01H 119.6 . . ?
C01B C01I H01I 119.9 . . ?
C01H C01I C01B 120.2(2) . . ?
C01H C01I H01I 119.9 . . ?
C014 C01J H01J 120.0 . . ?
C01G C01J C014 120.0(2) . . ?
C01G C01J H01J 120.0 . . ?
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
P001 O00A 1.5866(14) . ?
P001 C00I 1.7613(19) . ?
P001 C00K 1.7718(19) . ?
P001 C00M 1.769(2) . ?
S002 O00F 1.4369(16) . ?
S002 O00G 1.4338(16) . ?
S002 O00H 1.4384(15) . ?
S002 C00X 1.819(2) . ?
S003 O00C 1.4443(16) . ?
S003 O00D 1.4420(15) . ?
S003 O00E 1.4380(15) . ?
S003 C015 1.822(2) . ?
P004 O00A 1.5937(14) . ?
P004 C00J 1.7683(19) . ?
P004 C00L 1.7721(19) . ?
P004 C00N 1.7644(19) . ?
F005 C00X 1.334(2) . ?
F006 C015 1.338(2) . ?
F007 C00X 1.337(2) . ?
F008 C015 1.335(2) . ?
F009 C00X 1.329(2) . ?
F00B C015 1.328(3) . ?
C00I C00W 1.397(3) . ?
C00I C014 1.397(3) . ?
C00J C010 1.394(3) . ?
C00J C012 1.396(3) . ?
C00K C00P 1.385(3) . ?
C00K C01B 1.399(3) . ?
C00L C00O 1.393(3) . ?
C00L C00R 1.401(3) . ?
C00M C00Q 1.394(3) . ?
C00M C00T 1.394(3) . ?
C00N C00U 1.385(3) . ?
C00N C013 1.402(3) . ?
C00O H00O 0.9500 . ?
C00O C00Z 1.390(3) . ?
C00P H00P 0.9500 . ?
C00P C01A 1.385(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C011 1.384(3) . ?
C00R H00R 0.9500 . ?
C00R C00Y 1.384(3) . ?
C00S H00S 0.9500 . ?
C00S C00V 1.379(3) . ?
C00S C011 1.387(3) . ?
C00T H00T 0.9500 . ?
C00T C00V 1.386(3) . ?
C00U H00U 0.9500 . ?
C00U C018 1.392(3) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00W C01D 1.384(3) . ?
C00Y H00Y 0.9500 . ?
C00Y C016 1.383(3) . ?
C00Z H00Z 0.9500 . ?
C00Z C016 1.380(3) . ?
C010 H010 0.9500 . ?
C010 C01F 1.386(3) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C012 C01E 1.387(3) . ?
C013 H013 0.9500 . ?
C013 C019 1.374(3) . ?
C014 H014 0.9500 . ?
C014 C01J 1.395(3) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C017 C018 1.380(3) . ?
C017 C019 1.384(3) . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01A C01H 1.363(3) . ?
C01B H01B 0.9500 . ?
C01B C01I 1.386(3) . ?
C01C H01C 0.9500 . ?
C01C C01E 1.384(3) . ?
C01C C01F 1.372(3) . ?
C01D H01D 0.9500 . ?
C01D C01G 1.372(3) . ?
C01E H01E 0.9500 . ?
C01F H01F 0.9500 . ?
C01G H01G 0.9500 . ?
C01G C01J 1.377(4) . ?
C01H H01H 0.9500 . ?
C01H C01I 1.382(4) . ?
C01I H01I 0.9500 . ?
C01J H01J 0.9500 . ?
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
P001 C00I C00W C01D -176.28(16) . . . . ?
P001 C00I C014 C01J 175.64(17) . . . . ?
P001 C00K C00P C01A -179.11(16) . . . . ?
P001 C00K C01B C01I 179.09(19) . . . . ?
P001 C00M C00Q C011 -179.24(15) . . . . ?
P001 C00M C00T C00V 179.78(14) . . . . ?
P004 C00J C010 C01F -171.70(17) . . . . ?
P004 C00J C012 C01E 171.77(17) . . . . ?
P004 C00L C00O C00Z -177.14(14) . . . . ?
P004 C00L C00R C00Y 176.32(15) . . . . ?
P004 C00N C00U C018 175.67(16) . . . . ?
P004 C00N C013 C019 -175.95(18) . . . . ?
O00A P001 C00I C00W 67.72(18) . . . . ?
O00A P001 C00I C014 -109.30(18) . . . . ?
O00A P001 C00K C00P -138.56(17) . . . . ?
O00A P001 C00K C01B 42.89(19) . . . . ?
O00A P001 C00M C00Q -156.67(14) . . . . ?
O00A P001 C00M C00T 25.52(18) . . . . ?
O00A P004 C00J C010 106.25(17) . . . . ?
O00A P004 C00J C012 -66.59(18) . . . . ?
O00A P004 C00L C00O -23.52(18) . . . . ?
O00A P004 C00L C00R 159.91(14) . . . . ?
O00A P004 C00N C00U 123.85(17) . . . . ?
O00A P004 C00N C013 -61.29(18) . . . . ?
O00C S003 C015 F006 53.75(17) . . . . ?
O00C S003 C015 F008 -65.53(18) . . . . ?
O00C S003 C015 F00B 174.14(15) . . . . ?
O00D S003 C015 F006 173.35(15) . . . . ?
O00D S003 C015 F008 54.06(18) . . . . ?
O00D S003 C015 F00B -66.27(18) . . . . ?
O00E S003 C015 F006 -66.42(18) . . . . ?
O00E S003 C015 F008 174.29(15) . . . . ?
O00E S003 C015 F00B 53.97(18) . . . . ?
O00F S002 C00X F005 -56.31(17) . . . . ?
O00F S002 C00X F007 63.42(18) . . . . ?
O00F S002 C00X F009 -176.40(15) . . . . ?
O00G S002 C00X F005 63.73(17) . . . . ?
O00G S002 C00X F007 -176.54(15) . . . . ?
O00G S002 C00X F009 -56.36(17) . . . . ?
O00H S002 C00X F005 -175.70(15) . . . . ?
O00H S002 C00X F007 -55.96(18) . . . . ?
O00H S002 C00X F009 64.22(17) . . . . ?
C00I P001 O00A P004 24.6(4) . . . . ?
C00I P001 C00K C00P -20.5(2) . . . . ?
C00I P001 C00K C01B 160.96(17) . . . . ?
C00I P001 C00M C00Q 83.72(17) . . . . ?
C00I P001 C00M C00T -94.10(17) . . . . ?
C00I C00W C01D C01G 0.7(3) . . . . ?
C00I C014 C01J C01G 0.6(4) . . . . ?
C00J P004 O00A P001 155.9(4) . . . . ?
C00J P004 C00L C00O 89.07(17) . . . . ?
C00J P004 C00L C00R -87.49(16) . . . . ?
C00J P004 C00N C00U 8.3(2) . . . . ?
C00J P004 C00N C013 -176.83(15) . . . . ?
C00J C010 C01F C01C 0.0(3) . . . . ?
C00J C012 C01E C01C -0.4(3) . . . . ?
C00K P001 O00A P004 145.1(4) . . . . ?
C00K P001 C00I C00W -46.92(19) . . . . ?
C00K P001 C00I C014 136.05(17) . . . . ?
C00K P001 C00M C00Q -43.98(18) . . . . ?
C00K P001 C00M C00T 138.21(16) . . . . ?
C00K C00P C01A C01H 0.3(3) . . . . ?
C00K C01B C01I C01H -0.2(4) . . . . ?
C00L P004 O00A P001 -85.5(4) . . . . ?
C00L P004 C00J C010 -8.7(2) . . . . ?
C00L P004 C00J C012 178.42(16) . . . . ?
C00L P004 C00N C00U -119.97(17) . . . . ?
C00L P004 C00N C013 54.88(18) . . . . ?
C00L C00O C00Z C016 1.2(3) . . . . ?
C00L C00R C00Y C016 0.8(3) . . . . ?
C00M P001 O00A P004 -96.6(4) . . . . ?
C00M P001 C00I C00W -174.14(16) . . . . ?
C00M P001 C00I C014 8.8(2) . . . . ?
C00M P001 C00K C00P 106.73(17) . . . . ?
C00M P001 C00K C01B -71.83(19) . . . . ?
C00M C00Q C011 C00S -0.7(3) . . . . ?
C00M C00T C00V C00S -0.6(3) . . . . ?
C00N P004 O00A P001 32.0(4) . . . . ?
C00N P004 C00J C010 -135.51(16) . . . . ?
C00N P004 C00J C012 51.6(2) . . . . ?
C00N P004 C00L C00O -140.33(16) . . . . ?
C00N P004 C00L C00R 43.11(17) . . . . ?
C00N C00U C018 C017 -0.9(3) . . . . ?
C00N C013 C019 C017 0.9(4) . . . . ?
C00O C00L C00R C00Y -0.3(3) . . . . ?
C00O C00Z C016 C00Y -0.7(3) . . . . ?
C00P C00K C01B C01I 0.5(3) . . . . ?
C00P C01A C01H C01I 0.0(4) . . . . ?
C00Q C00M C00T C00V 2.1(3) . . . . ?
C00R C00L C00O C00Z -0.7(3) . . . . ?
C00R C00Y C016 C00Z -0.3(3) . . . . ?
C00T C00M C00Q C011 -1.4(3) . . . . ?
C00U C00N C013 C019 -1.0(3) . . . . ?
C00V C00S C011 C00Q 2.2(3) . . . . ?
C00W C00I C014 C01J -1.4(3) . . . . ?
C00W C01D C01G C01J -1.5(4) . . . . ?
C010 C00J C012 C01E -0.9(3) . . . . ?
C011 C00S C00V C00T -1.5(3) . . . . ?
C012 C00J C010 C01F 1.2(3) . . . . ?
C013 C00N C00U C018 1.0(3) . . . . ?
C014 C00I C00W C01D 0.7(3) . . . . ?
C018 C017 C019 C013 -0.7(4) . . . . ?
C019 C017 C018 C00U 0.7(4) . . . . ?
C01A C01H C01I C01B -0.1(4) . . . . ?
C01B C00K C00P C01A -0.6(3) . . . . ?
C01D C01G C01J C014 0.8(4) . . . . ?
C01E C01C C01F C010 -1.3(4) . . . . ?
C01F C01C C01E C012 1.5(4) . . . . ?
