#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:02:30 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298097 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/32/1573254.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_1573254
loop_
_publ_author_name
'Chen, Zhe'
'Ouyang, Laofeng'
'Wang, Ning'
'Li, Weikang'
'Ke, Zhuofeng'
_publ_section_title
;
 Remote C-H bond cooperation strategy enabled silver catalyzed borrowing
 hydrogen reactions.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              163
_journal_page_last               170
_journal_paper_doi               10.1039/d4sc05486e
_journal_volume                  16
_journal_year                    2024
_chemical_formula_moiety         'C9 H12 Ag N4, F6 P, C2 H3 N'
_chemical_formula_sum            'C11 H15 Ag F6 N5 P'
_chemical_formula_weight         470.12
_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     dual
_audit_creation_date             2023-11-28
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-25 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                97.817(3)
_cell_angle_beta                 98.360(3)
_cell_angle_gamma                109.228(4)
_cell_formula_units_Z            2
_cell_length_a                   8.9329(4)
_cell_length_b                   9.2591(3)
_cell_length_c                   11.0005(4)
_cell_measurement_reflns_used    4598
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      75.9650
_cell_measurement_theta_min      4.1150
_cell_volume                     833.34(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -17.00   1.00    1.00    --  -41.94 -57.00   0.00   95
  2  ω    -62.00  27.00   1.00    1.00    --  -41.94  57.00 -90.00   89
  3  ω   -112.00 -16.00   1.00    1.00    --  -41.94 -57.00 120.00   96
  4  ω     20.00  72.00   1.00    1.00    --   41.94 -99.00  60.00   52
  5  ω     59.00  84.00   1.00    1.00    --   41.94-125.00 -60.00   25
  6  ω     65.00 119.00   1.00    1.48    --  111.00 178.00 150.00   54
  7  ω     36.00 133.00   1.00    1.48    --  111.00 -30.00  30.00   97
  8  ω     87.00 150.00   1.00    1.48    --  111.00  30.00  30.00   63
  9  ω     81.00 109.00   1.00    1.48    --  111.00-111.00-120.00   28
 10  ω     41.00  96.00   1.00    1.48    --  111.00 -30.00-150.00   55
 11  ω     84.00 122.00   1.00    1.48    --  111.00 -61.00 -30.00   38
 12  ω     46.00 119.00   1.00    1.48    --  111.00 -61.00 150.00   73
 13  ω     43.00 133.00   1.00    1.48    --  111.00 -30.00 120.00   90
 14  ω     82.00 109.00   1.00    1.48    --  111.00-111.00  90.00   27
 15  ω    150.00 175.00   1.00    1.48    --  111.00 111.00  60.00   25
 16  ω     79.00 109.00   1.00    1.48    --  111.00-111.00 -30.00   30
 17  ω    115.00 140.00   1.00    1.48    --  111.00 111.00  60.00   25
 18  ω     50.00  76.00   1.00    1.48    --  111.00-111.00-180.00   26
 19  ω     78.00 109.00   1.00    1.48    --  111.00-111.00-180.00   31
 20  ω     52.00  91.00   1.00    1.48    --  111.00 -94.00 120.00   39
 21  ω    110.00 135.00   1.00    1.48    --  111.00 111.00 120.00   25
 22  ω     90.00 143.00   1.00    1.48    --  111.00 178.00 120.00   53
 23  ω    107.00 170.00   1.00    1.48    --  111.00 111.00  90.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0288066000
_diffrn_orient_matrix_UB_12      0.0934003000
_diffrn_orient_matrix_UB_13      0.1336549000
_diffrn_orient_matrix_UB_21      0.1582337000
_diffrn_orient_matrix_UB_22      0.1175003000
_diffrn_orient_matrix_UB_23      -0.0200531000
_diffrn_orient_matrix_UB_31      -0.0945016000
_diffrn_orient_matrix_UB_32      0.0988580000
_diffrn_orient_matrix_UB_33      -0.0507747000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6153
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.068
_diffrn_reflns_theta_min         4.143
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.263
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.00076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_description       plate
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.003
_refine_diff_density_max         1.256
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0599
_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)+(0.1020P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1471
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3182
_reflns_number_total             3372
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05486e2.cif
_cod_data_source_block           a23112204a0724
_cod_depositor_comments
'Adding full bibliography for 1573254--1573255.cif.'
_cod_database_code               1573254
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C11H17AgF6N5P
_chemical_oxdiff_usercomment     327
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00B(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00J(H00J), C00K(H00K), C00N(H00N)
2.c Idealised Me refined as rotating group:
 C00H(H00C,H00D,H00E), C00I(H00L,H00M,H00O), C00L(H00G,H00H,H00I)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 700.704
_oxdiff_exptl_absorpt_empirical_full_min 0.507
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
Ag01 Ag 0.65156(3) 0.44377(3) 0.54566(3) 0.02427(16) Uani 1 1 d . . . . .
P002 P 0.15910(15) 0.29468(15) 0.73742(12) 0.0297(3) Uani 1 1 d . . . . .
N003 N 0.6706(5) 0.1611(5) 0.3702(4) 0.0253(8) Uani 1 1 d . . . . .
F004 F -0.0248(5) 0.2435(5) 0.7525(7) 0.087(2) Uani 1 1 d . . . . .
N005 N 0.4254(5) 0.1180(5) 0.3880(4) 0.0230(7) Uani 1 1 d . . . . .
F006 F 0.3412(5) 0.3396(5) 0.7215(5) 0.0605(11) Uani 1 1 d . . . . .
C007 C 0.5776(6) 0.2278(5) 0.4220(4) 0.0209(8) Uani 1 1 d . . . . .
C008 C 0.2445(5) 0.3582(5) 0.3102(4) 0.0212(8) Uani 1 1 d . . . . .
N7 N 0.1724(5) 0.3597(5) 0.1941(4) 0.0280(8) Uani 1 1 d . . . . .
F00A F 0.1091(6) 0.1390(5) 0.6357(5) 0.0657(13) Uani 1 1 d . . . . .
C00B C 0.2810(6) 0.1455(5) 0.4123(4) 0.0248(9) Uani 1 1 d . . . . .
H00A H 0.308044 0.221953 0.491624 0.030 Uiso 1 1 calc R U . . .
H00B H 0.199672 0.046890 0.421293 0.030 Uiso 1 1 calc R U . . .
N6 N 0.2139(4) 0.2048(4) 0.3098(4) 0.0225(7) Uani 1 1 d . . . . .
F00D F 0.2057(8) 0.4453(7) 0.8387(8) 0.129(4) Uani 1 1 d . . . . .
C00E C 0.3778(7) 0.7915(6) 0.9655(6) 0.0369(12) Uani 1 1 d . . . . .
C00F C 0.0983(6) 0.2106(7) 0.1224(5) 0.0331(11) Uani 1 1 d . . . . .
H00F H 0.039605 0.182802 0.038343 0.040 Uiso 1 1 calc R U . . .
N00G N 0.2772(7) 0.8249(7) 1.0003(6) 0.0528(14) Uani 1 1 d . . . . .
C00H C 0.1726(10) 0.4996(8) 0.1459(6) 0.0494(16) Uani 1 1 d . . . . .
H00C H 0.070976 0.516282 0.152191 0.074 Uiso 1 1 calc R U . . .
H00D H 0.182969 0.485890 0.058005 0.074 Uiso 1 1 calc R U . . .
H00E H 0.263927 0.590121 0.195280 0.074 Uiso 1 1 calc R U . . .
C00I C 0.5070(8) 0.7502(8) 0.9235(7) 0.0474(14) Uani 1 1 d . . . . .
H00L H 0.462888 0.671488 0.845852 0.071 Uiso 1 1 calc R U . . .
H00M H 0.557573 0.707968 0.988093 0.071 Uiso 1 1 calc R U . . .
H00O H 0.588249 0.843279 0.908179 0.071 Uiso 1 1 calc R U . . .
C00J C 0.5801(7) 0.0112(6) 0.3027(5) 0.0325(11) Uani 1 1 d . . . . .
H00J H 0.619592 -0.058678 0.257698 0.039 Uiso 1 1 calc R U . . .
C00K C 0.1260(6) 0.1125(7) 0.1958(5) 0.0319(11) Uani 1 1 d . . . . .
H00K H 0.091852 0.002104 0.173260 0.038 Uiso 1 1 calc R U . . .
C00L C 0.8448(6) 0.2355(7) 0.3795(6) 0.0360(11) Uani 1 1 d . . . . .
H00G H 0.867434 0.243271 0.295628 0.054 Uiso 1 1 calc R U . . .
H00H H 0.901221 0.172882 0.417443 0.054 Uiso 1 1 calc R U . . .
H00I H 0.882737 0.340175 0.431779 0.054 Uiso 1 1 calc R U . . .
F00M F 0.1921(7) 0.1965(9) 0.8387(6) 0.109(3) Uani 1 1 d . . . . .
C00N C 0.4264(7) -0.0152(6) 0.3138(5) 0.0301(10) Uani 1 1 d . . . . .
H00N H 0.335533 -0.107383 0.277754 0.036 Uiso 1 1 calc R U . . .
F00O F 0.1278(7) 0.3845(8) 0.6330(8) 0.116(3) 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 0.0181 0.0091 '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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
C007 Ag01 Ag01 99.97(13) . 2_666 ?
C008 Ag01 Ag01 90.79(12) 2_666 2_666 ?
C008 Ag01 C007 168.68(18) 2_666 . ?
F006 P002 F004 178.1(2) . . ?
F006 P002 F00A 90.3(2) . . ?
F006 P002 F00M 89.7(3) . . ?
F00A P002 F004 88.1(3) . . ?
F00D P002 F004 91.0(3) . . ?
F00D P002 F006 90.6(3) . . ?
F00D P002 F00A 178.8(3) . . ?
F00D P002 F00M 92.4(5) . . ?
F00M P002 F004 89.1(4) . . ?
F00M P002 F00A 86.8(4) . . ?
F00O P002 F004 91.9(4) . . ?
F00O P002 F006 89.2(3) . . ?
F00O P002 F00A 90.4(4) . . ?
F00O P002 F00D 90.4(5) . . ?
F00O P002 F00M 177.0(5) . . ?
C007 N003 C00J 111.4(4) . . ?
C007 N003 C00L 125.0(4) . . ?
C00J N003 C00L 123.6(4) . . ?
C007 N005 C00B 124.1(4) . . ?
C007 N005 C00N 110.5(4) . . ?
C00N N005 C00B 124.9(4) . . ?
N003 C007 Ag01 127.7(3) . . ?
N003 C007 N005 104.8(4) . . ?
N005 C007 Ag01 127.2(3) . . ?
N7 C008 Ag01 123.9(3) . 2_666 ?
N7 C008 N6 103.8(4) . . ?
N6 C008 Ag01 131.8(3) . 2_666 ?
C008 N7 C00F 111.7(4) . . ?
C008 N7 C00H 125.5(4) . . ?
C00F N7 C00H 122.8(5) . . ?
N005 C00B H00A 109.6 . . ?
N005 C00B H00B 109.6 . . ?
N005 C00B N6 110.2(4) . . ?
H00A C00B H00B 108.1 . . ?
N6 C00B H00A 109.6 . . ?
N6 C00B H00B 109.6 . . ?
C008 N6 C00B 124.1(4) . . ?
C008 N6 C00K 111.9(4) . . ?
C00K N6 C00B 123.7(4) . . ?
N00G C00E C00I 179.0(7) . . ?
N7 C00F H00F 126.8 . . ?
C00K C00F N7 106.4(4) . . ?
C00K C00F H00F 126.8 . . ?
N7 C00H H00C 109.5 . . ?
N7 C00H H00D 109.5 . . ?
N7 C00H H00E 109.5 . . ?
H00C C00H H00D 109.5 . . ?
H00C C00H H00E 109.5 . . ?
H00D C00H H00E 109.5 . . ?
C00E C00I H00L 109.5 . . ?
C00E C00I H00M 109.5 . . ?
C00E C00I H00O 109.5 . . ?
H00L C00I H00M 109.5 . . ?
H00L C00I H00O 109.5 . . ?
H00M C00I H00O 109.5 . . ?
N003 C00J H00J 126.7 . . ?
C00N C00J N003 106.5(4) . . ?
C00N C00J H00J 126.7 . . ?
N6 C00K H00K 126.9 . . ?
C00F C00K N6 106.2(5) . . ?
C00F C00K H00K 126.9 . . ?
N003 C00L H00G 109.5 . . ?
N003 C00L H00H 109.5 . . ?
N003 C00L H00I 109.5 . . ?
H00G C00L H00H 109.5 . . ?
H00G C00L H00I 109.5 . . ?
H00H C00L H00I 109.5 . . ?
N005 C00N H00N 126.6 . . ?
C00J C00N N005 106.8(4) . . ?
C00J C00N H00N 126.6 . . ?
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
Ag01 Ag01 3.2827(6) 2_666 ?
Ag01 C007 2.101(4) . ?
Ag01 C008 2.097(4) 2_666 ?
P002 F004 1.594(4) . ?
P002 F006 1.583(4) . ?
P002 F00A 1.587(4) . ?
P002 F00D 1.556(5) . ?
P002 F00M 1.585(5) . ?
P002 F00O 1.552(5) . ?
N003 C007 1.334(6) . ?
N003 C00J 1.391(7) . ?
N003 C00L 1.461(7) . ?
N005 C007 1.364(6) . ?
N005 C00B 1.448(6) . ?
N005 C00N 1.386(6) . ?
C008 N7 1.348(6) . ?
C008 N6 1.355(6) . ?
N7 C00F 1.384(7) . ?
N7 C00H 1.464(7) . ?
C00B H00A 0.9900 . ?
C00B H00B 0.9900 . ?
C00B N6 1.456(6) . ?
N6 C00K 1.379(6) . ?
C00E N00G 1.141(9) . ?
C00E C00I 1.445(9) . ?
C00F H00F 0.9500 . ?
C00F C00K 1.352(8) . ?
C00H H00C 0.9800 . ?
C00H H00D 0.9800 . ?
C00H H00E 0.9800 . ?
C00I H00L 0.9800 . ?
C00I H00M 0.9800 . ?
C00I H00O 0.9800 . ?
C00J H00J 0.9500 . ?
C00J C00N 1.341(8) . ?
C00K H00K 0.9500 . ?
C00L H00G 0.9800 . ?
C00L H00H 0.9800 . ?
C00L H00I 0.9800 . ?
C00N H00N 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
Ag01 C008 N7 C00F -173.1(3) 2_666 . . . ?
Ag01 C008 N7 C00H 8.0(7) 2_666 . . . ?
Ag01 C008 N6 C00B -13.7(7) 2_666 . . . ?
Ag01 C008 N6 C00K 172.8(4) 2_666 . . . ?
N003 C00J C00N N005 -0.3(6) . . . . ?
N005 C00B N6 C008 -95.6(5) . . . . ?
N005 C00B N6 C00K 77.1(5) . . . . ?
C007 N003 C00J C00N -0.2(6) . . . . ?
C007 N005 C00B N6 88.4(5) . . . . ?
C007 N005 C00N C00J 0.7(6) . . . . ?
C008 N7 C00F C00K -0.5(6) . . . . ?
C008 N6 C00K C00F -0.9(6) . . . . ?
N7 C008 N6 C00B 174.0(4) . . . . ?
N7 C008 N6 C00K 0.6(5) . . . . ?
N7 C00F C00K N6 0.8(6) . . . . ?
C00B N005 C007 Ag01 13.2(6) . . . . ?
C00B N005 C007 N003 -173.1(4) . . . . ?
C00B N005 C00N C00J 173.0(4) . . . . ?
C00B N6 C00K C00F -174.4(4) . . . . ?
N6 C008 N7 C00F -0.1(5) . . . . ?
N6 C008 N7 C00H -179.0(5) . . . . ?
C00H N7 C00F C00K 178.5(5) . . . . ?
C00J N003 C007 Ag01 174.2(4) . . . . ?
C00J N003 C007 N005 0.6(5) . . . . ?
C00L N003 C007 Ag01 -7.1(7) . . . . ?
C00L N003 C007 N005 179.2(4) . . . . ?
C00L N003 C00J C00N -178.8(5) . . . . ?
C00N N005 C007 Ag01 -174.5(3) . . . . ?
C00N N005 C007 N003 -0.8(5) . . . . ?
C00N N005 C00B N6 -82.9(5) . . . . ?
