#------------------------------------------------------------------------------
#$Date: 2022-08-20 01:02:57 +0300 (Sat, 20 Aug 2022) $
#$Revision: 277326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/05/7130585.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_7130585
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         'C16 H14 Cu F6 N4 O6 S2'
_chemical_formula_sum            'C16 H14 Cu F6 N4 O6 S2'
_chemical_formula_weight         599.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 93.087(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9129(3)
_cell_length_b                   24.4411(10)
_cell_length_c                   11.8839(5)
_cell_measurement_reflns_used    4822
_cell_measurement_temperature    149.82
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      2.39
_cell_volume                     2295.01(16)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      149.82
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0776
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34875
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.582
_diffrn_reflns_theta_min         2.709
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0610 before and 0.0550 after correction.
The Ratio of minimum to maximum transmission is 0.8814.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         7038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0423
_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)+(0.0305P)²+1.3565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0974
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4654
_reflns_number_total             7038
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04129d2.cif
_cod_data_source_block           ra050mono_a
_cod_database_code               7130585
_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   0.941
_shelx_estimated_absorpt_t_min   0.887
_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:
 C00M(H00M), C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00U(H00U), C00V(H00V)
2.b Idealised Me refined as rotating group:
 C00Y(H00A,H00B,H00C), C00Z(H00D,H00E,H00F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Cu01 Cu 0.33456(3) 0.36097(2) 0.35601(3) 0.02091(8) Uani 1 1 d . . . . .
S002 S 0.45938(7) 0.40092(2) 0.63286(5) 0.02192(13) Uani 1 1 d . . . . .
S003 S 0.05162(8) 0.34765(3) 0.09547(6) 0.02874(15) Uani 1 1 d . . . . .
F004 F 0.7615(2) 0.37678(8) 0.72056(15) 0.0477(5) Uani 1 1 d . . . . .
O005 O 0.2916(2) 0.38690(8) 0.66286(17) 0.0345(4) Uani 1 1 d . . . . .
O006 O 0.5080(2) 0.37874(8) 0.52656(15) 0.0339(4) Uani 1 1 d . . . . .
O007 O 0.1951(2) 0.33963(8) 0.17345(16) 0.0347(4) Uani 1 1 d . . . . .
F008 F 0.1322(3) 0.45190(7) 0.08301(18) 0.0689(6) Uani 1 1 d . . . . .
O009 O 0.0355(2) 0.30637(8) 0.00944(17) 0.0414(5) Uani 1 1 d . . . . .
N00A N 0.1738(2) 0.31349(8) 0.43390(16) 0.0205(4) Uani 1 1 d . . . . .
N00B N 0.1539(2) 0.41645(8) 0.37564(17) 0.0204(4) Uani 1 1 d . . . . .
F00C F 0.5855(2) 0.31025(8) 0.7225(2) 0.0712(7) Uani 1 1 d . . . . .
N00D N 0.4960(3) 0.30031(9) 0.32798(18) 0.0270(5) Uani 1 1 d . . . . .
F00E F 0.2557(3) 0.40011(9) -0.0320(2) 0.0751(7) Uani 1 1 d . . . . .
O00F O 0.5071(2) 0.45661(8) 0.6521(2) 0.0505(6) Uani 1 1 d . . . . .
N00G N 0.4782(2) 0.41069(8) 0.26743(18) 0.0257(5) Uani 1 1 d . . . . .
F00H F -0.0056(3) 0.42080(10) -0.06251(19) 0.0855(8) Uani 1 1 d . . . . .
F00I F 0.5656(3) 0.37634(13) 0.83888(16) 0.0941(9) Uani 1 1 d . . . . .
O00J O -0.1016(3) 0.36339(10) 0.1463(2) 0.0530(6) Uani 1 1 d . . . . .
C00K C 0.0237(3) 0.33781(10) 0.45233(19) 0.0205(5) Uani 1 1 d . . . . .
C00L C 0.0108(3) 0.39542(9) 0.4161(2) 0.0197(5) Uani 1 1 d . . . . .
C00M C 0.1541(3) 0.46874(10) 0.3411(2) 0.0258(5) Uani 1 1 d . . . . .
H00M H 0.255127 0.483683 0.314196 0.031 Uiso 1 1 calc R U . . .
C00N C 0.2001(3) 0.26169(10) 0.4671(2) 0.0262(5) Uani 1 1 d . . . . .
H00N H 0.305165 0.244786 0.453565 0.031 Uiso 1 1 calc R U . . .
C00O C -0.1028(3) 0.30969(10) 0.5041(2) 0.0279(5) Uani 1 1 d . . . . .
H00O H -0.207997 0.326965 0.515707 0.033 Uiso 1 1 calc R U . . .
C00P C 0.5529(3) 0.43533(10) 0.2065(2) 0.0272(5) Uani 1 1 d . . . . .
C00Q C 0.0117(3) 0.50165(11) 0.3434(2) 0.0319(6) Uani 1 1 d . . . . .
H00Q H 0.014525 0.538388 0.317413 0.038 Uiso 1 1 calc R U . . .
C00R C -0.1350(3) 0.42662(11) 0.4211(2) 0.0280(6) Uani 1 1 d . . . . .
H00R H -0.234235 0.411276 0.449750 0.034 Uiso 1 1 calc R U . . .
C00S C -0.1347(3) 0.48002(11) 0.3841(2) 0.0329(6) Uani 1 1 d . . . . .
H00S H -0.233919 0.501779 0.386518 0.040 Uiso 1 1 calc R U . . .
C00T C 0.5894(3) 0.26675(11) 0.3084(2) 0.0316(6) Uani 1 1 d . . . . .
C00U C -0.0748(3) 0.25634(11) 0.5389(2) 0.0337(6) Uani 1 1 d . . . . .
H00U H -0.160132 0.236626 0.574960 0.040 Uiso 1 1 calc R U . . .
C00V C 0.0790(3) 0.23206(11) 0.5205(2) 0.0313(6) Uani 1 1 d . . . . .
H00V H 0.101186 0.195512 0.544144 0.038 Uiso 1 1 calc R U . . .
C00W C 0.6000(4) 0.36406(14) 0.7344(3) 0.0418(7) Uani 1 1 d . . . . .
C00X C 0.1104(4) 0.40824(13) 0.0171(3) 0.0458(8) Uani 1 1 d . . . . .
C00Y C 0.6468(4) 0.46762(13) 0.1278(3) 0.0415(7) Uani 1 1 d . . . . .
H00A H 0.602717 0.460340 0.050658 0.062 Uiso 1 1 calc R U . . .
H00B H 0.766873 0.457645 0.135228 0.062 Uiso 1 1 calc R U . . .
H00C H 0.634118 0.506604 0.144762 0.062 Uiso 1 1 calc R U . . .
C00Z C 0.7090(4) 0.22390(14) 0.2824(3) 0.0560(10) Uani 1 1 d . . . . .
H00D H 0.800860 0.239633 0.240713 0.084 Uiso 1 1 calc R U . . .
H00E H 0.650744 0.195680 0.236329 0.084 Uiso 1 1 calc R U . . .
H00F H 0.755856 0.207536 0.352596 0.084 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'
Cu Cu 0.3201 1.2651 '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
O006 Cu01 O007 172.38(6) . . ?
N00A Cu01 O006 93.61(7) . . ?
N00A Cu01 O007 91.10(7) . . ?
N00A Cu01 N00B 82.06(8) . . ?
N00A Cu01 N00D 94.32(8) . . ?
N00A Cu01 N00G 174.60(8) . . ?
N00B Cu01 O006 99.06(7) . . ?
N00B Cu01 O007 87.51(7) . . ?
N00B Cu01 N00D 173.74(8) . . ?
N00B Cu01 N00G 94.57(8) . . ?
N00D Cu01 O006 86.21(7) . . ?
N00D Cu01 O007 87.46(7) . . ?
N00D Cu01 N00G 88.65(8) . . ?
N00G Cu01 O006 91.08(7) . . ?
N00G Cu01 O007 84.52(8) . . ?
O005 S002 O006 114.90(11) . . ?
O005 S002 C00W 104.83(13) . . ?
O006 S002 C00W 102.14(13) . . ?
O00F S002 O005 115.36(12) . . ?
O00F S002 O006 114.64(14) . . ?
O00F S002 C00W 102.53(14) . . ?
O007 S003 C00X 103.02(14) . . ?
O009 S003 O007 113.51(12) . . ?
O009 S003 C00X 102.85(14) . . ?
O00J S003 O007 114.86(13) . . ?
O00J S003 O009 116.27(13) . . ?
O00J S003 C00X 103.97(15) . . ?
S002 O006 Cu01 129.21(10) . . ?
S003 O007 Cu01 147.93(12) . . ?
C00K N00A Cu01 114.03(15) . . ?
C00N N00A Cu01 126.63(17) . . ?
C00N N00A C00K 119.3(2) . . ?
C00L N00B Cu01 113.69(15) . . ?
C00M N00B Cu01 126.84(17) . . ?
C00M N00B C00L 119.0(2) . . ?
C00T N00D Cu01 177.4(2) . . ?
C00P N00G Cu01 171.8(2) . . ?
N00A C00K C00L 114.8(2) . . ?
N00A C00K C00O 120.9(2) . . ?
C00O C00K C00L 124.3(2) . . ?
N00B C00L C00K 114.83(19) . . ?
N00B C00L C00R 121.3(2) . . ?
C00R C00L C00K 123.9(2) . . ?
N00B C00M H00M 118.9 . . ?
N00B C00M C00Q 122.2(2) . . ?
C00Q C00M H00M 118.9 . . ?
N00A C00N H00N 119.0 . . ?
N00A C00N C00V 122.0(2) . . ?
C00V C00N H00N 119.0 . . ?
C00K C00O H00O 120.2 . . ?
C00U C00O C00K 119.5(2) . . ?
C00U C00O H00O 120.2 . . ?
N00G C00P C00Y 179.1(3) . . ?
C00M C00Q H00Q 120.6 . . ?
C00S C00Q C00M 118.8(2) . . ?
C00S C00Q H00Q 120.6 . . ?
C00L C00R H00R 120.3 . . ?
C00S C00R C00L 119.5(2) . . ?
C00S C00R H00R 120.3 . . ?
C00Q C00S H00S 120.4 . . ?
C00R C00S C00Q 119.3(2) . . ?
C00R C00S H00S 120.4 . . ?
N00D C00T C00Z 179.6(3) . . ?
C00O C00U H00U 120.5 . . ?
C00V C00U C00O 119.1(2) . . ?
C00V C00U H00U 120.5 . . ?
C00N C00V C00U 119.1(2) . . ?
C00N C00V H00V 120.5 . . ?
C00U C00V H00V 120.5 . . ?
F004 C00W S002 110.8(2) . . ?
F00C C00W S002 111.8(2) . . ?
F00C C00W F004 107.2(2) . . ?
F00I C00W S002 111.0(2) . . ?
F00I C00W F004 108.1(3) . . ?
F00I C00W F00C 107.7(3) . . ?
F008 C00X S003 112.3(2) . . ?
F008 C00X F00E 106.9(3) . . ?
F00E C00X S003 110.6(2) . . ?
F00H C00X S003 111.6(2) . . ?
F00H C00X F008 107.4(3) . . ?
F00H C00X F00E 107.7(3) . . ?
C00P C00Y H00A 109.5 . . ?
C00P C00Y H00B 109.5 . . ?
C00P C00Y H00C 109.5 . . ?
H00A C00Y H00B 109.5 . . ?
H00A C00Y H00C 109.5 . . ?
H00B C00Y H00C 109.5 . . ?
C00T C00Z H00D 109.5 . . ?
C00T C00Z H00E 109.5 . . ?
C00T C00Z H00F 109.5 . . ?
H00D C00Z H00E 109.5 . . ?
H00D C00Z H00F 109.5 . . ?
H00E C00Z H00F 109.5 . . ?
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
Cu01 O006 2.4251(18) . ?
Cu01 O007 2.4370(18) . ?
Cu01 N00A 1.987(2) . ?
Cu01 N00B 1.9930(19) . ?
Cu01 N00D 1.997(2) . ?
Cu01 N00G 2.002(2) . ?
S002 O005 1.4346(18) . ?
S002 O006 1.4457(19) . ?
S002 O00F 1.428(2) . ?
S002 C00W 1.834(3) . ?
S003 O007 1.4398(19) . ?
S003 O009 1.4372(19) . ?
S003 O00J 1.436(2) . ?
S003 C00X 1.823(3) . ?
F004 C00W 1.334(3) . ?
F008 C00X 1.329(3) . ?
N00A C00K 1.357(3) . ?
N00A C00N 1.339(3) . ?
N00B C00L 1.355(3) . ?
N00B C00M 1.342(3) . ?
F00C C00W 1.327(4) . ?
N00D C00T 1.136(3) . ?
F00E C00X 1.332(4) . ?
N00G C00P 1.132(3) . ?
F00H C00X 1.319(4) . ?
F00I C00W 1.319(4) . ?
C00K C00L 1.474(3) . ?
C00K C00O 1.385(3) . ?
C00L C00R 1.387(3) . ?
C00M H00M 0.9500 . ?
C00M C00Q 1.386(3) . ?
C00N H00N 0.9500 . ?
C00N C00V 1.382(4) . ?
C00O H00O 0.9500 . ?
C00O C00U 1.382(4) . ?
C00P C00Y 1.457(4) . ?
C00Q H00Q 0.9500 . ?
C00Q C00S 1.384(4) . ?
C00R H00R 0.9500 . ?
C00R C00S 1.377(4) . ?
C00S H00S 0.9500 . ?
C00T C00Z 1.456(4) . ?
C00U H00U 0.9500 . ?
C00U C00V 1.382(4) . ?
C00V H00V 0.9500 . ?
C00Y H00A 0.9800 . ?
C00Y H00B 0.9800 . ?
C00Y H00C 0.9800 . ?
C00Z H00D 0.9800 . ?
C00Z H00E 0.9800 . ?
C00Z H00F 0.9800 . ?
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
Cu01 N00A C00K C00L -2.7(2) . . . . ?
Cu01 N00A C00K C00O 178.93(18) . . . . ?
Cu01 N00A C00N C00V -179.71(18) . . . . ?
Cu01 N00B C00L C00K 7.9(2) . . . . ?
Cu01 N00B C00L C00R -171.48(18) . . . . ?
Cu01 N00B C00M C00Q 169.88(18) . . . . ?
O005 S002 O006 Cu01 32.78(19) . . . . ?
O005 S002 C00W F004 -175.6(2) . . . . ?
O005 S002 C00W F00C 64.9(2) . . . . ?
O005 S002 C00W F00I -55.4(3) . . . . ?
O006 S002 C00W F004 64.2(2) . . . . ?
O006 S002 C00W F00C -55.3(2) . . . . ?
O006 S002 C00W F00I -175.6(2) . . . . ?
O007 S003 C00X F008 -61.6(3) . . . . ?
O007 S003 C00X F00E 57.7(2) . . . . ?
O007 S003 C00X F00H 177.6(2) . . . . ?
O009 S003 O007 Cu01 -162.4(2) . . . . ?
O009 S003 C00X F008 -179.8(2) . . . . ?
O009 S003 C00X F00E -60.5(2) . . . . ?
O009 S003 C00X F00H 59.4(3) . . . . ?
N00A C00K C00L N00B -3.5(3) . . . . ?
N00A C00K C00L C00R 175.9(2) . . . . ?
N00A C00K C00O C00U 0.9(4) . . . . ?
N00A C00N C00V C00U 0.8(4) . . . . ?
N00B C00L C00R C00S 0.0(4) . . . . ?
N00B C00M C00Q C00S 0.9(4) . . . . ?
O00F S002 O006 Cu01 -104.31(15) . . . . ?
O00F S002 C00W F004 -54.8(2) . . . . ?
O00F S002 C00W F00C -174.3(2) . . . . ?
O00F S002 C00W F00I 65.4(3) . . . . ?
O00J S003 O007 Cu01 -25.2(3) . . . . ?
O00J S003 C00X F008 58.5(3) . . . . ?
O00J S003 C00X F00E 177.9(2) . . . . ?
O00J S003 C00X F00H -62.2(3) . . . . ?
C00K N00A C00N C00V -0.4(4) . . . . ?
C00K C00L C00R C00S -179.3(2) . . . . ?
C00K C00O C00U C00V -0.4(4) . . . . ?
C00L N00B C00M C00Q -1.3(4) . . . . ?
C00L C00K C00O C00U -177.3(2) . . . . ?
C00L C00R C00S C00Q -0.4(4) . . . . ?
C00M N00B C00L C00K -179.7(2) . . . . ?
C00M N00B C00L C00R 0.8(3) . . . . ?
C00M C00Q C00S C00R 0.0(4) . . . . ?
C00N N00A C00K C00L 177.9(2) . . . . ?
C00N N00A C00K C00O -0.5(3) . . . . ?
C00O C00K C00L N00B 174.8(2) . . . . ?
C00O C00K C00L C00R -5.8(4) . . . . ?
C00O C00U C00V C00N -0.4(4) . . . . ?
C00W S002 O006 Cu01 145.64(16) . . . . ?
C00X S003 O007 Cu01 87.1(3) . . . . ?
