#------------------------------------------------------------------------------
#$Date: 2022-08-20 01:02:57 +0300 (Sat, 20 Aug 2022) $
#$Revision: 277326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/05/7130582.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_7130582
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         'C14 H20 N4 O S, 2(C F3 O3 S), 2(C2 H3 N)'
_chemical_formula_sum            'C20 H26 F6 N6 O7 S3'
_chemical_formula_weight         672.65
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-07-13
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-07-13 deposited with the CCDC.	2022-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                108.767(5)
_cell_angle_beta                 107.547(4)
_cell_angle_gamma                94.641(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7593(10)
_cell_length_b                   12.1850(14)
_cell_length_c                   13.8693(15)
_cell_measurement_reflns_used    6182
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.58
_cell_volume                     1459.8(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33043
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.65
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_T_max  0.9798
_exptl_absorpt_correction_T_min  0.9133
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Shard
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.914
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         7238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1505P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2162
_refine_ls_wR_factor_ref         0.2453
_reflns_number_gt                4596
_reflns_number_total             7238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2cc04129d2.cif
_cod_data_source_block           jrd059tri_a
_cod_database_code               7130582
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00S(H00S)
2.b Idealised Me refined as rotating group:
 C00T(H00A,H00B,H00C), C00V(H00D,H00E,H00F), C00X(H00G,H00I,H00J), C00Y(H00K,
 H00R,H00T), C010(H01A,H01B,H01C), C011(H01D,H01E,H01F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.53841(9) 0.36078(8) 0.62213(7) 0.0209(2) Uani 1 1 d . . .
S002 S 0.78526(11) 0.24046(9) 0.47448(8) 0.0288(3) Uani 1 1 d . . .
S003 S 0.73622(11) 0.65214(10) 0.92539(8) 0.0304(3) Uani 1 1 d . . .
O004 O 0.5923(3) 0.4492(2) 0.5864(2) 0.0309(6) Uani 1 1 d . . .
O005 O 0.6633(3) 0.2342(3) 0.3838(2) 0.0364(7) Uani 1 1 d . . .
O006 O 0.7470(3) 0.2132(3) 0.5584(2) 0.0354(7) Uani 1 1 d . . .
N007 N 0.4252(3) 0.2473(3) 0.5016(2) 0.0199(6) Uani 1 1 d . . .
O008 O 0.8412(3) 0.6458(3) 1.0192(3) 0.0451(8) Uani 1 1 d . . .
N009 N 0.3957(3) 0.4119(2) 0.6632(2) 0.0204(6) Uani 1 1 d . . .
N00A N 0.0400(4) 0.5100(3) 0.7436(3) 0.0265(7) Uani 1 1 d . . .
N00B N 0.1220(4) -0.0133(3) 0.2350(2) 0.0262(7) Uani 1 1 d . . .
O00C O 0.9004(4) 0.3425(3) 0.5141(3) 0.0468(8) Uani 1 1 d . . .
F00D F 0.7866(5) 0.0169(3) 0.3850(3) 0.0776(11) Uani 1 1 d . . .
F00E F 0.9089(5) 0.1313(4) 0.3390(3) 0.0860(13) Uani 1 1 d . . .
F00F F 0.9950(4) 0.1202(4) 0.4978(4) 0.0880(13) Uani 1 1 d . . .
O00G O 0.6652(4) 0.5370(4) 0.8424(3) 0.0748(14) Uani 1 1 d . . .
C00H C 0.3934(4) 0.1370(3) 0.5033(3) 0.0214(7) Uani 1 1 d . . .
H00H H 0.4398 0.1223 0.5658 0.026 Uiso 1 1 calc R . .
C00I C 0.2236(4) 0.0696(3) 0.3196(3) 0.0209(7) Uani 1 1 d . . .
F00J F 0.4790(4) 0.7098(4) 0.8945(4) 0.0936(14) Uani 1 1 d . . .
C00K C 0.1566(4) 0.4788(3) 0.7195(3) 0.0226(7) Uani 1 1 d . . .
C00L C 0.2273(4) 0.3922(3) 0.7515(3) 0.0245(8) Uani 1 1 d . . .
H00L H 0.1923 0.3556 0.7912 0.029 Uiso 1 1 calc R . .
C00M C 0.2174(4) 0.5321(3) 0.6600(3) 0.0281(8) Uani 1 1 d . . .
H00M H 0.1771 0.5914 0.6397 0.034 Uiso 1 1 calc R . .
C00N C 0.2651(4) 0.1858(3) 0.3202(3) 0.0234(7) Uani 1 1 d . . .
H00N H 0.2241 0.2029 0.2581 0.028 Uiso 1 1 calc R . .
C00O C 0.3621(4) 0.2698(3) 0.4093(3) 0.0232(7) Uani 1 1 d . . .
H00O H 0.3870 0.3446 0.4083 0.028 Uiso 1 1 calc R . .
C00P C 0.2968(4) 0.0492(3) 0.4167(3) 0.0234(7) Uani 1 1 d . . .
H00P H 0.2774 -0.0253 0.4198 0.028 Uiso 1 1 calc R . .
C00Q C 0.3447(4) 0.3628(3) 0.7247(3) 0.0236(8) Uani 1 1 d . . .
H00Q H 0.3919 0.3080 0.7484 0.028 Uiso 1 1 calc R . .
F00R F 0.5381(4) 0.6306(4) 1.0119(4) 0.1011(15) Uani 1 1 d . . .
C00S C 0.3328(4) 0.4973(3) 0.6327(3) 0.0258(8) Uani 1 1 d . . .
H00S H 0.3700 0.5319 0.5926 0.031 Uiso 1 1 calc R . .
C00T C -0.0367(5) 0.4424(4) 0.7887(4) 0.0327(9) Uani 1 1 d . . .
H00A H -0.0915 0.3685 0.7328 0.049 Uiso 1 1 calc R . .
H00B H -0.1023 0.4866 0.8166 0.049 Uiso 1 1 calc R . .
H00C H 0.0335 0.4277 0.8463 0.049 Uiso 1 1 calc R . .
O00U O 0.7835(5) 0.7406(5) 0.8918(4) 0.0827(15) Uani 1 1 d . . .
C00V C -0.0330(5) 0.5973(4) 0.7056(4) 0.0374(10) Uani 1 1 d . . .
H00D H 0.0368 0.6693 0.7304 0.056 Uiso 1 1 calc R . .
H00E H -0.1108 0.6128 0.7340 0.056 Uiso 1 1 calc R . .
H00F H -0.0728 0.5665 0.6277 0.056 Uiso 1 1 calc R . .
F00W F 0.6385(5) 0.8062(4) 1.0499(4) 0.124(2) Uani 1 1 d . . .
C00X C 0.0436(5) 0.0087(4) 0.1363(3) 0.0376(10) Uani 1 1 d . . .
H00G H -0.0145 0.0672 0.1534 0.056 Uiso 1 1 calc R . .
H00I H -0.0191 -0.0634 0.0822 0.056 Uiso 1 1 calc R . .
H00J H 0.1132 0.0368 0.1091 0.056 Uiso 1 1 calc R . .
C00Y C 0.0741(6) -0.1283(4) 0.2388(4) 0.0463(13) Uani 1 1 d . . .
H00K H 0.1573 -0.1645 0.2567 0.069 Uiso 1 1 calc R . .
H00R H 0.0047 -0.1782 0.1693 0.069 Uiso 1 1 calc R . .
H00T H 0.0290 -0.1176 0.2930 0.069 Uiso 1 1 calc R . .
C00Z C 0.5901(6) 0.7005(5) 0.9708(4) 0.0481(12) Uani 1 1 d . . .
C010 C 0.2115(6) 0.6580(5) 1.0341(5) 0.0507(13) Uani 1 1 d . . .
H01A H 0.2454 0.5928 0.9938 0.076 Uiso 1 1 calc R . .
H01B H 0.1153 0.6308 1.0323 0.076 Uiso 1 1 calc R . .
H01C H 0.2774 0.6908 1.1081 0.076 Uiso 1 1 calc R . .
C011 C 0.4871(7) 0.0355(5) 0.1521(4) 0.0571(14) Uani 1 1 d . . .
H01D H 0.4125 0.0082 0.0815 0.086 Uiso 1 1 calc R . .
H01E H 0.5818 0.0461 0.1453 0.086 Uiso 1 1 calc R . .
H01F H 0.4730 0.1093 0.1964 0.086 Uiso 1 1 calc R . .
N012 N 0.4533(9) -0.1395(8) 0.2404(5) 0.129(4) Uani 1 1 d . . .
C013 C 0.8726(7) 0.1220(5) 0.4210(5) 0.0534(14) Uani 1 1 d . . .
N014 N 0.2265(15) 0.8522(15) 0.9605(8) 0.240(9) Uani 1 1 d . . .
C015 C 0.4774(7) -0.0569(7) 0.2057(5) 0.074(2) Uani 1 1 d . . .
C016 C 0.2056(6) 0.7549(10) 0.9824(6) 0.112(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'
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'
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
O004 S001 N007 104.34(15) . . ?
O004 S001 N009 104.80(15) . . ?
N009 S001 N007 95.58(14) . . ?
O005 S002 O006 114.64(19) . . ?
O005 S002 O00C 114.75(19) . . ?
O005 S002 C013 104.7(2) . . ?
O006 S002 C013 104.3(2) . . ?
O00C S002 O006 114.5(2) . . ?
O00C S002 C013 101.9(3) . . ?
O008 S003 O00G 112.9(3) . . ?
O008 S003 C00Z 103.9(2) . . ?
O00G S003 C00Z 102.3(2) . . ?
O00U S003 O008 113.8(2) . . ?
O00U S003 O00G 117.3(3) . . ?
O00U S003 C00Z 104.5(3) . . ?
C00H N007 S001 118.6(2) . . ?
C00H N007 C00O 120.2(3) . . ?
C00O N007 S001 121.1(2) . . ?
C00Q N009 S001 118.7(2) . . ?
C00S N009 S001 121.1(3) . . ?
C00S N009 C00Q 120.1(3) . . ?
C00K N00A C00T 120.8(3) . . ?
C00K N00A C00V 120.7(3) . . ?
C00T N00A C00V 117.4(3) . . ?
C00I N00B C00X 121.9(3) . . ?
C00I N00B C00Y 121.2(3) . . ?
C00Y N00B C00X 116.8(3) . . ?
N007 C00H H00H 119.3 . . ?
C00P C00H N007 121.5(3) . . ?
C00P C00H H00H 119.3 . . ?
N00B C00I C00N 122.1(3) . . ?
N00B C00I C00P 121.9(3) . . ?
C00P C00I C00N 116.1(3) . . ?
N00A C00K C00L 122.4(3) . . ?
N00A C00K C00M 120.9(3) . . ?
C00L C00K C00M 116.7(3) . . ?
C00K C00L H00L 119.8 . . ?
C00Q C00L C00K 120.4(3) . . ?
C00Q C00L H00L 119.8 . . ?
C00K C00M H00M 119.7 . . ?
C00S C00M C00K 120.6(3) . . ?
C00S C00M H00M 119.7 . . ?
C00I C00N H00N 119.7 . . ?
C00O C00N C00I 120.6(3) . . ?
C00O C00N H00N 119.7 . . ?
N007 C00O H00O 119.4 . . ?
C00N C00O N007 121.1(3) . . ?
C00N C00O H00O 119.4 . . ?
C00H C00P C00I 120.4(3) . . ?
C00H C00P H00P 119.8 . . ?
C00I C00P H00P 119.8 . . ?
N009 C00Q H00Q 119.4 . . ?
C00L C00Q N009 121.2(3) . . ?
C00L C00Q H00Q 119.4 . . ?
N009 C00S H00S 119.6 . . ?
C00M C00S N009 120.8(3) . . ?
C00M C00S H00S 119.6 . . ?
N00A C00T H00A 109.5 . . ?
N00A C00T H00B 109.5 . . ?
N00A C00T H00C 109.5 . . ?
H00A C00T H00B 109.5 . . ?
H00A C00T H00C 109.5 . . ?
H00B C00T H00C 109.5 . . ?
N00A C00V H00D 109.5 . . ?
N00A C00V H00E 109.5 . . ?
N00A C00V H00F 109.5 . . ?
H00D C00V H00E 109.5 . . ?
H00D C00V H00F 109.5 . . ?
H00E C00V H00F 109.5 . . ?
N00B C00X H00G 109.5 . . ?
N00B C00X H00I 109.5 . . ?
N00B C00X H00J 109.5 . . ?
H00G C00X H00I 109.5 . . ?
H00G C00X H00J 109.5 . . ?
H00I C00X H00J 109.5 . . ?
N00B C00Y H00K 109.5 . . ?
N00B C00Y H00R 109.5 . . ?
N00B C00Y H00T 109.5 . . ?
H00K C00Y H00R 109.5 . . ?
H00K C00Y H00T 109.5 . . ?
H00R C00Y H00T 109.5 . . ?
F00J C00Z S003 113.6(4) . . ?
F00J C00Z F00R 107.1(5) . . ?
F00J C00Z F00W 107.1(5) . . ?
F00R C00Z S003 112.8(4) . . ?
F00R C00Z F00W 105.7(5) . . ?
F00W C00Z S003 110.0(4) . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C016 C010 H01A 109.5 . . ?
C016 C010 H01B 109.5 . . ?
C016 C010 H01C 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C015 C011 H01D 109.5 . . ?
C015 C011 H01E 109.5 . . ?
C015 C011 H01F 109.5 . . ?
F00D C013 S002 112.0(4) . . ?
F00D C013 F00F 106.2(4) . . ?
F00E C013 S002 111.8(4) . . ?
F00E C013 F00D 107.1(5) . . ?
F00E C013 F00F 108.1(5) . . ?
F00F C013 S002 111.3(4) . . ?
N012 C015 C011 172.6(7) . . ?
N014 C016 C010 166.3(8) . . ?
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
S001 O004 1.446(3) . ?
S001 N007 1.754(3) . ?
S001 N009 1.744(3) . ?
S002 O005 1.423(3) . ?
S002 O006 1.448(3) . ?
S002 O00C 1.439(3) . ?
S002 C013 1.803(5) . ?
S003 O008 1.422(3) . ?
S003 O00G 1.448(4) . ?
S003 O00U 1.402(4) . ?
S003 C00Z 1.793(5) . ?
N007 C00H 1.364(4) . ?
N007 C00O 1.368(4) . ?
N009 C00Q 1.368(4) . ?
N009 C00S 1.367(5) . ?
N00A C00K 1.331(5) . ?
N00A C00T 1.465(5) . ?
N00A C00V 1.474(5) . ?
N00B C00I 1.324(4) . ?
N00B C00X 1.472(5) . ?
N00B C00Y 1.463(5) . ?
F00D C013 1.325(7) . ?
F00E C013 1.323(6) . ?
F00F C013 1.347(7) . ?
C00H H00H 0.9300 . ?
C00H C00P 1.343(5) . ?
C00I C00N 1.438(5) . ?
C00I C00P 1.431(5) . ?
F00J C00Z 1.309(6) . ?
C00K C00L 1.422(5) . ?
C00K C00M 1.426(5) . ?
C00L H00L 0.9300 . ?
C00L C00Q 1.348(5) . ?
C00M H00M 0.9300 . ?
C00M C00S 1.350(5) . ?
C00N H00N 0.9300 . ?
C00N C00O 1.340(5) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
F00R C00Z 1.314(6) . ?
C00S H00S 0.9300 . ?
C00T H00A 0.9600 . ?
C00T H00B 0.9600 . ?
C00T H00C 0.9600 . ?
C00V H00D 0.9600 . ?
C00V H00E 0.9600 . ?
C00V H00F 0.9600 . ?
F00W C00Z 1.329(6) . ?
C00X H00G 0.9600 . ?
C00X H00I 0.9600 . ?
C00X H00J 0.9600 . ?
C00Y H00K 0.9600 . ?
C00Y H00R 0.9600 . ?
C00Y H00T 0.9600 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C010 C016 1.564(14) . ?
C011 H01D 0.9600 . ?
C011 H01E 0.9600 . ?
C011 H01F 0.9600 . ?
C011 C015 1.545(10) . ?
N012 C015 1.282(10) . ?
N014 C016 1.330(16) . ?
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
S001 N007 C00H C00P 173.7(3) . . . . ?
S001 N007 C00O C00N -173.8(3) . . . . ?
S001 N009 C00Q C00L -174.7(3) . . . . ?
S001 N009 C00S C00M 176.5(3) . . . . ?
O004 S001 N007 C00H 160.0(3) . . . . ?
O004 S001 N007 C00O -24.0(3) . . . . ?
O004 S001 N009 C00Q -164.8(3) . . . . ?
O004 S001 N009 C00S 16.8(3) . . . . ?
O005 S002 C013 F00D -63.8(4) . . . . ?
O005 S002 C013 F00E 56.4(5) . . . . ?
O005 S002 C013 F00F 177.4(4) . . . . ?
O006 S002 C013 F00D 56.9(4) . . . . ?
O006 S002 C013 F00E 177.2(4) . . . . ?
O006 S002 C013 F00F -61.8(4) . . . . ?
N007 S001 N009 C00Q 88.7(3) . . . . ?
N007 S001 N009 C00S -89.6(3) . . . . ?
N007 C00H C00P C00I -0.2(6) . . . . ?
O008 S003 C00Z F00J -178.7(4) . . . . ?
O008 S003 C00Z F00R -56.5(5) . . . . ?
O008 S003 C00Z F00W 61.3(5) . . . . ?
N009 S001 N007 C00H -93.2(3) . . . . ?
N009 S001 N007 C00O 82.8(3) . . . . ?
N00A C00K C00L C00Q 179.6(4) . . . . ?
N00A C00K C00M C00S -177.8(4) . . . . ?
N00B C00I C00N C00O 176.2(4) . . . . ?
N00B C00I C00P C00H -176.3(4) . . . . ?
O00C S002 C013 F00D 176.3(4) . . . . ?
O00C S002 C013 F00E -63.4(5) . . . . ?
O00C S002 C013 F00F 57.6(4) . . . . ?
O00G S003 C00Z F00J -61.0(5) . . . . ?
O00G S003 C00Z F00R 61.1(5) . . . . ?
O00G S003 C00Z F00W 178.9(4) . . . . ?
C00H N007 C00O C00N 2.1(5) . . . . ?
C00I C00N C00O N007 0.5(6) . . . . ?
C00K C00L C00Q N009 -2.3(6) . . . . ?
C00K C00M C00S N009 -1.3(6) . . . . ?
C00L C00K C00M C00S 2.5(6) . . . . ?
C00M C00K C00L C00Q -0.7(5) . . . . ?
C00N C00I C00P C00H 2.7(5) . . . . ?
C00O N007 C00H C00P -2.3(5) . . . . ?
C00P C00I C00N C00O -2.8(5) . . . . ?
C00Q N009 C00S C00M -1.8(6) . . . . ?
C00S N009 C00Q C00L 3.6(5) . . . . ?
C00T N00A C00K C00L -10.4(6) . . . . ?
C00T N00A C00K C00M 169.9(4) . . . . ?
O00U S003 C00Z F00J 61.8(5) . . . . ?
O00U S003 C00Z F00R -176.0(4) . . . . ?
O00U S003 C00Z F00W -58.2(5) . . . . ?
C00V N00A C00K C00L -177.9(4) . . . . ?
C00V N00A C00K C00M 2.5(6) . . . . ?
C00X N00B C00I C00N -0.8(6) . . . . ?
C00X N00B C00I C00P 178.2(4) . . . . ?
C00Y N00B C00I C00N -175.7(4) . . . . ?
C00Y N00B C00I C00P 3.3(6) . . . . ?
