# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_cu_krikon02_0m
_database_code_depnum_ccdc_archive 'CCDC 2363376'
loop_
_audit_author_name
_audit_author_address
'Angel Ugrinov'
;North Dakota State University
United States of America
;
_audit_update_record             
;
2024-06-17 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_audit_creation_date             2017-07-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H42 N12 Ru2 S, 4(C2 H3 N), 4(F6 P)'
_chemical_formula_sum            'C64 H54 F24 N16 P4 Ru2 S'
_chemical_formula_weight         1861.31
_chemical_melting_point          469
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'
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'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.2206(11)
_cell_length_b                   13.5395(5)
_cell_length_c                   18.7558(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.904(2)
_cell_angle_gamma                90
_cell_volume                     7728.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      67.133
_cell_measurement_theta_min      2.904
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.176
_exptl_absorpt_correction_T_max  0.2709
_exptl_absorpt_correction_T_min  0.1265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1001 before and 0.0670 after correction. The Ratio of 
minimum to maximum transmission is 0.6849. The λ/2 correction factor 
is Not present.
;
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3720
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46373
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.232
_diffrn_reflns_theta_max         67.232
_diffrn_reflns_theta_min         2.904
_diffrn_ambient_temperature      109.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6262
_reflns_number_total             6863
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.953
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         6863
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0742
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1138P)²+67.9196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2115
_refine_ls_wR_factor_ref         0.2152
_refine_special_details          ?
_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. Others
 Fixed Sof: F7(0.5) F8(0.5) F9(0.5) F10(0.5) F11(0.5) F12(0.5) P2(0.5)
 F13(0.5) F14(0.5) F15(0.5) F16(0.5) F17(0.5) F18(0.5) P3(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C25(H25), C26(H26), C27(H27), C28(H28)
3.b Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC), C3S(H3SA,H3SB,H3SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.52374(19) 0.2862(5) 0.2624(3) 0.0365(12) Uani 1 1 d . . . . .
C2 C 0.54059(19) 0.1925(5) 0.2698(3) 0.0396(13) Uani 1 1 d . . . . .
H2 H 0.571015 0.177365 0.284036 0.047 Uiso 1 1 calc R . . . .
C3 C 0.5236(2) 0.4556(4) 0.2547(3) 0.0389(13) Uani 1 1 d . . . . .
C4 C 0.5493(2) 0.5425(5) 0.2422(3) 0.0410(13) Uani 1 1 d . . . . .
C5 C 0.5320(2) 0.6264(5) 0.2030(4) 0.0486(15) Uani 1 1 d . . . . .
H5 H 0.501344 0.631127 0.183080 0.058 Uiso 1 1 calc R . . . .
C6 C 0.5594(2) 0.7021(6) 0.1931(4) 0.0548(17) Uani 1 1 d . . . . .
H6 H 0.548001 0.760278 0.167526 0.066 Uiso 1 1 calc R . . . .
C7 C 0.6044(3) 0.6913(6) 0.2215(4) 0.0578(18) Uani 1 1 d . . . . .
H7 H 0.624008 0.743540 0.217227 0.069 Uiso 1 1 calc R . . . .
C8 C 0.6202(2) 0.6052(5) 0.2557(4) 0.0501(16) Uani 1 1 d . . . . .
H8 H 0.651023 0.597393 0.272561 0.060 Uiso 1 1 calc R . . . .
C9 C 0.5810(3) 0.5060(6) 0.4293(4) 0.0563(18) Uani 1 1 d . . . . .
H9 H 0.575105 0.559120 0.395476 0.068 Uiso 1 1 calc R . . . .
C10 C 0.5705(3) 0.5171(6) 0.4971(4) 0.064(2) Uani 1 1 d . . . . .
H10 H 0.557026 0.576364 0.508311 0.076 Uiso 1 1 calc R . . . .
C11 C 0.5793(3) 0.4451(7) 0.5464(4) 0.067(2) Uani 1 1 d . . . . .
H11 H 0.572987 0.453146 0.593284 0.080 Uiso 1 1 calc R . . . .
C12 C 0.5979(3) 0.3575(6) 0.5283(4) 0.0604(19) Uani 1 1 d . . . . .
H12 H 0.604480 0.305249 0.562825 0.072 Uiso 1 1 calc R . . . .
C13 C 0.6066(2) 0.3477(6) 0.4593(4) 0.0508(16) Uani 1 1 d . . . . .
C14 C 0.6244(2) 0.2561(5) 0.4331(3) 0.0474(15) Uani 1 1 d . . . . .
C15 C 0.6342(2) 0.1705(6) 0.4731(4) 0.0583(18) Uani 1 1 d . . . . .
H15 H 0.629163 0.167010 0.521078 0.070 Uiso 1 1 calc R . . . .
C16 C 0.6512(3) 0.0910(6) 0.4446(5) 0.061(2) Uani 1 1 d . . . . .
H16 H 0.657489 0.031670 0.471933 0.073 Uiso 1 1 calc R . . . .
C17 C 0.6592(2) 0.0983(5) 0.3735(5) 0.059(2) Uani 1 1 d . . . . .
H17 H 0.670934 0.044030 0.352010 0.070 Uiso 1 1 calc R . . . .
C18 C 0.6496(2) 0.1865(5) 0.3358(4) 0.0478(15) Uani 1 1 d . . . . .
H18 H 0.655788 0.192859 0.288702 0.057 Uiso 1 1 calc R . . . .
C19 C 0.6958(3) 0.4842(6) 0.4134(4) 0.065(2) Uani 1 1 d . . . . .
H19 H 0.677845 0.493356 0.447548 0.078 Uiso 1 1 calc R . . . .
C20 C 0.7394(3) 0.5175(7) 0.4316(5) 0.073(2) Uani 1 1 d . . . . .
H20 H 0.750559 0.551336 0.476210 0.087 Uiso 1 1 calc R . . . .
C21 C 0.7654(4) 0.4999(9) 0.3835(6) 0.094(3) Uani 1 1 d . . . . .
H21 H 0.795509 0.518649 0.395684 0.112 Uiso 1 1 calc R . . . .
C22 C 0.7487(3) 0.4560(10) 0.3183(6) 0.097(4) Uani 1 1 d . . . . .
H22 H 0.766404 0.446895 0.283714 0.117 Uiso 1 1 calc R . . . .
C23 C 0.7061(3) 0.4249(7) 0.3030(5) 0.068(2) Uani 1 1 d . . . . .
C24 C 0.6841(3) 0.3768(8) 0.2305(5) 0.073(2) Uani 1 1 d . . . . .
C25 C 0.7058(3) 0.3446(12) 0.1786(6) 0.109(4) Uani 1 1 d . . . . .
H25 H 0.736625 0.354585 0.185618 0.131 Uiso 1 1 calc R . . . .
C26 C 0.6832(4) 0.2986(12) 0.1173(6) 0.116(5) Uani 1 1 d . . . . .
H26 H 0.697793 0.272997 0.081996 0.139 Uiso 1 1 calc R . . . .
C27 C 0.6399(3) 0.2905(8) 0.1085(4) 0.073(2) Uani 1 1 d . . . . .
H27 H 0.623100 0.263458 0.064253 0.087 Uiso 1 1 calc R . . . .
C28 C 0.6189(3) 0.3204(6) 0.1619(4) 0.0581(18) Uani 1 1 d . . . . .
H28 H 0.587880 0.312788 0.153582 0.070 Uiso 1 1 calc R . . . .
N1 N 0.54736(16) 0.3731(4) 0.2695(2) 0.0370(10) Uani 1 1 d . . . . .
N2 N 0.59332(18) 0.5307(4) 0.2662(3) 0.0416(11) Uani 1 1 d . . . . .
N3 N 0.59830(18) 0.4264(4) 0.4104(3) 0.0455(12) Uani 1 1 d . . . . .
N4 N 0.63159(16) 0.2634(4) 0.3642(3) 0.0397(11) Uani 1 1 d . . . . .
N5 N 0.6399(2) 0.3587(5) 0.2235(3) 0.0535(14) Uani 1 1 d . . . . .
N6 N 0.67873(19) 0.4401(4) 0.3497(3) 0.0500(13) Uani 1 1 d . . . . .
Ru1 Ru 0.61391(2) 0.39727(3) 0.31204(2) 0.0385(2) Uani 1 1 d . . . . .
S1 S 0.500000 0.10718(16) 0.250000 0.0455(5) Uani 1 2 d S T P . .
C1S C 0.5113(4) 0.1750(11) 0.4629(7) 0.101(4) Uani 1 1 d . . . . .
H1SA H 0.484669 0.137504 0.464126 0.152 Uiso 1 1 calc GR . . . .
H1SB H 0.529141 0.182250 0.512756 0.152 Uiso 1 1 calc GR . . . .
H1SC H 0.528339 0.139751 0.432850 0.152 Uiso 1 1 calc GR . . . .
C2S C 0.4995(3) 0.2709(10) 0.4321(5) 0.072(3) Uani 1 1 d . . . . .
N1S N 0.4905(2) 0.3457(9) 0.4073(4) 0.080(2) Uani 1 1 d . . . . .
C3S C 0.9399(4) 0.4196(8) 0.1117(7) 0.090(3) Uani 1 1 d . . . . .
H3SA H 0.922490 0.448218 0.066463 0.134 Uiso 1 1 calc GR . . . .
H3SB H 0.968642 0.452171 0.124420 0.134 Uiso 1 1 calc GR . . . .
H3SC H 0.924512 0.429256 0.151370 0.134 Uiso 1 1 calc GR . . . .
C4S C 0.9458(3) 0.3173(7) 0.1015(5) 0.069(2) Uani 1 1 d . . . . .
N2S N 0.9522(3) 0.2372(7) 0.0897(5) 0.089(3) Uani 1 1 d . . . . .
F1 F 0.5815(3) 0.0995(4) 0.1520(5) 0.111(2) Uani 1 1 d . . . . .
F2 F 0.6439(3) 0.0212(12) 0.1889(6) 0.203(6) Uani 1 1 d . . . . .
F3 F 0.6131(3) 0.0191(4) 0.0749(4) 0.120(3) Uani 1 1 d . . . . .
F4 F 0.6084(4) -0.1190(5) 0.1307(5) 0.151(4) Uani 1 1 d . . . . .
F5 F 0.5505(3) -0.0317(8) 0.1020(7) 0.196(5) Uani 1 1 d . . . . .
F6 F 0.5849(4) -0.0335(7) 0.2181(5) 0.164(4) Uani 1 1 d . . . . .
P1 P 0.59743(8) -0.00943(17) 0.14514(12) 0.0641(5) Uani 1 1 d . . . . .
F7 F 0.7963(3) 0.2342(6) 0.1469(5) 0.059(2) Uani 0.5 1 d . . . A -1
F8 F 0.7727(3) 0.2503(7) 0.0261(5) 0.063(2) Uani 0.5 1 d . . . A -1
F9 F 0.8417(3) 0.1957(6) 0.0734(6) 0.068(3) Uani 0.5 1 d . . . A -1
F10 F 0.8319(2) 0.3478(5) 0.0262(4) 0.0475(17) Uani 0.5 1 d . . . A -1
F11 F 0.8545(3) 0.3304(7) 0.1441(5) 0.067(2) Uani 0.5 1 d . . . A -1
F12 F 0.7861(3) 0.3846(6) 0.0971(5) 0.0536(19) Uani 0.5 1 d . . . A -1
P2 P 0.81426(11) 0.2906(3) 0.08573(18) 0.0438(7) Uani 0.5 1 d . . . A -1
F13 F 0.8134(5) 0.2286(16) 0.3699(11) 0.159(8) Uani 0.5 1 d . . . B -1
F14 F 0.7425(4) 0.2162(10) 0.3518(8) 0.110(4) Uani 0.5 1 d . . . B -1
F15 F 0.7866(6) 0.1495(18) 0.4296(8) 0.155(8) Uani 0.5 1 d . . . B -1
F16 F 0.7497(5) 0.0575(12) 0.3367(17) 0.205(13) Uani 0.5 1 d . . . B -1
F17 F 0.7781(6) 0.1594(13) 0.2672(9) 0.138(6) Uani 0.5 1 d . . . B -1
F18 F 0.8212(5) 0.0662(14) 0.3515(9) 0.126(5) Uani 0.5 1 d . . . B -1
P3 P 0.78192(15) 0.1404(5) 0.3521(3) 0.0803(14) Uani 0.5 1 d . . . B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 C1 1.451(11) 2_655 ?
C1 C2 1.368(9) . ?
C1 N1 1.380(8) . ?
C2 H2 0.9500 . ?
C2 S1 1.694(6) . ?
C3 C3 1.445(13) 2_655 ?
C3 C4 1.472(9) . ?
C3 N1 1.335(8) . ?
C4 C5 1.394(9) . ?
C4 N2 1.356(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.373(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.368(10) . ?
C8 H8 0.9500 . ?
C8 N2 1.354(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(10) . ?
C9 N3 1.290(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.329(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(10) . ?
C13 C14 1.487(10) . ?
C13 N3 1.393(9) . ?
C14 C15 1.376(10) . ?
C14 N4 1.363(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.360(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.415(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(10) . ?
C18 H18 0.9500 . ?
C18 N4 1.349(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.402(12) . ?
C19 N6 1.335(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.362(15) . ?
C21 H21 0.9500 . ?
C21 C22 1.355(15) . ?
C22 H22 0.9500 . ?
C22 C23 1.362(13) . ?
C23 C24 1.526(12) . ?
C23 N6 1.369(11) . ?
C24 C25 1.377(13) . ?
C24 N5 1.377(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.360(15) . ?
C26 H26 0.9500 . ?
C26 C27 1.328(14) . ?
C27 H27 0.9500 . ?
C27 C28 1.376(11) . ?
C28 H28 0.9500 . ?
C28 N5 1.303(9) . ?
N1 Ru1 2.079(5) . ?
N2 Ru1 2.042(5) . ?
N3 Ru1 2.050(5) . ?
N4 Ru1 2.075(5) . ?
N5 Ru1 2.072(6) . ?
N6 Ru1 2.072(5) . ?
S1 C2 1.694(6) 2_655 ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.435(17) . ?
C2S N1S 1.124(14) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C3S C4S 1.416(13) . ?
C4S N2S 1.133(12) . ?
F1 P1 1.570(6) . ?
F2 P1 1.554(10) . ?
F3 P1 1.552(6) . ?
F4 P1 1.559(7) . ?
F5 P1 1.537(8) . ?
F6 P1 1.539(7) . ?
F7 P2 1.583(8) . ?
F8 P2 1.607(9) . ?
F9 P2 1.590(9) . ?
F10 P2 1.556(7) . ?
F11 P2 1.567(10) . ?
F12 P2 1.588(8) . ?
F13 P3 1.536(19) . ?
F14 P3 1.602(15) . ?
F15 P3 1.435(15) . ?
F16 P3 1.492(18) . ?
F17 P3 1.590(17) . ?
F18 P3 1.588(17) . ?

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
C2 C1 C1 112.0(3) . 2_655 ?
C2 C1 N1 126.6(5) . . ?
N1 C1 C1 121.1(3) . 2_655 ?
C1 C2 H2 124.5 . . ?
C1 C2 S1 111.0(4) . . ?
S1 C2 H2 124.5 . . ?
C3 C3 C4 124.0(4) 2_655 . ?
N1 C3 C3 122.0(4) . 2_655 ?
N1 C3 C4 113.8(6) . . ?
C5 C4 C3 125.0(6) . . ?
N2 C4 C3 113.6(5) . . ?
N2 C4 C5 121.0(6) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(7) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.8 . . ?
C5 C6 C7 118.4(7) . . ?
C7 C6 H6 120.8 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.6(7) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 118.9 . . ?
N2 C8 C7 122.2(7) . . ?
N2 C8 H8 118.9 . . ?
C10 C9 H9 118.6 . . ?
N3 C9 H9 118.6 . . ?
N3 C9 C10 122.7(7) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.1(7) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.2(7) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.1(7) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C14 123.7(7) . . ?
C12 C13 N3 119.7(7) . . ?
N3 C13 C14 116.6(6) . . ?
C15 C14 C13 125.2(7) . . ?
N4 C14 C13 113.9(6) . . ?
N4 C14 C15 120.9(7) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(7) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.7(7) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 118.5(7) . . ?
C18 C17 H17 120.7 . . ?
C17 C18 H18 119.1 . . ?
N4 C18 C17 121.8(7) . . ?
N4 C18 H18 119.1 . . ?
C20 C19 H19 118.9 . . ?
N6 C19 H19 118.9 . . ?
N6 C19 C20 122.3(9) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 C19 118.2(8) . . ?
C21 C20 H20 120.9 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.5(10) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.1(11) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 C24 122.9(9) . . ?
C22 C23 N6 122.6(9) . . ?
N6 C23 C24 114.4(7) . . ?
C25 C24 C23 124.7(8) . . ?
N5 C24 C23 113.8(7) . . ?
N5 C24 C25 121.2(8) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(9) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 121.1 . . ?
C27 C26 C25 117.8(9) . . ?
C27 C26 H26 121.1 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.5(8) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 118.9 . . ?
N5 C28 C27 122.3(7) . . ?
N5 C28 H28 118.9 . . ?
C1 N1 Ru1 129.6(4) . . ?
C3 N1 C1 115.7(5) . . ?
C3 N1 Ru1 114.2(4) . . ?
C4 N2 Ru1 116.4(4) . . ?
C8 N2 C4 118.6(6) . . ?
C8 N2 Ru1 125.0(5) . . ?
C9 N3 C13 119.1(6) . . ?
C9 N3 Ru1 127.4(5) . . ?
C13 N3 Ru1 113.5(5) . . ?
C14 N4 Ru1 115.4(4) . . ?
C18 N4 C14 119.3(6) . . ?
C18 N4 Ru1 125.3(4) . . ?
C24 N5 Ru1 116.2(5) . . ?
C28 N5 C24 116.9(7) . . ?
C28 N5 Ru1 126.9(5) . . ?
C19 N6 C23 117.2(7) . . ?
C19 N6 Ru1 126.6(6) . . ?
C23 N6 Ru1 116.2(5) . . ?
N2 Ru1 N1 77.5(2) . . ?
N2 Ru1 N3 95.3(2) . . ?
N2 Ru1 N4 175.5(2) . . ?
N2 Ru1 N5 91.6(2) . . ?
N2 Ru1 N6 95.0(2) . . ?
N3 Ru1 N1 87.6(2) . . ?
N3 Ru1 N4 80.5(2) . . ?
N3 Ru1 N5 170.0(2) . . ?
N3 Ru1 N6 92.8(2) . . ?
N4 Ru1 N1 100.5(2) . . ?
N5 Ru1 N1 100.9(2) . . ?
N5 Ru1 N4 92.7(2) . . ?
N5 Ru1 N6 79.4(2) . . ?
N6 Ru1 N1 172.5(2) . . ?
N6 Ru1 N4 87.0(2) . . ?
C2 S1 C2 94.0(4) 2_655 . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
N1S C2S C1S 179.0(10) . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C4S C3S H3SA 109.5 . . ?
C4S C3S H3SB 109.5 . . ?
C4S C3S H3SC 109.5 . . ?
N2S C4S C3S 175.0(12) . . ?
F2 P1 F1 88.9(6) . . ?
F2 P1 F4 97.6(7) . . ?
F3 P1 F1 90.1(4) . . ?
F3 P1 F2 87.0(6) . . ?
F3 P1 F4 88.1(3) . . ?
F4 P1 F1 173.2(6) . . ?
F5 P1 F1 86.9(5) . . ?
F5 P1 F2 175.8(7) . . ?
F5 P1 F3 92.7(7) . . ?
F5 P1 F4 86.7(6) . . ?
F5 P1 F6 91.4(7) . . ?
F6 P1 F1 88.7(5) . . ?
F6 P1 F2 88.8(6) . . ?
F6 P1 F3 175.7(6) . . ?
F6 P1 F4 93.6(4) . . ?
F7 P2 F8 88.7(5) . . ?
F7 P2 F9 90.3(4) . . ?
F7 P2 F12 89.6(4) . . ?
F9 P2 F8 90.1(6) . . ?
F10 P2 F7 179.0(5) . . ?
F10 P2 F8 91.7(5) . . ?
F10 P2 F9 90.5(4) . . ?
F10 P2 F11 88.5(5) . . ?
F10 P2 F12 89.6(4) . . ?
F11 P2 F7 91.1(5) . . ?
F11 P2 F8 179.6(6) . . ?
F11 P2 F9 90.3(5) . . ?
F11 P2 F12 90.7(5) . . ?
F12 P2 F8 88.9(5) . . ?
F12 P2 F9 179.0(6) . . ?
F13 P3 F14 87.5(9) . . ?
F13 P3 F17 89.6(11) . . ?
F13 P3 F18 92.0(9) . . ?
F15 P3 F13 78.3(11) . . ?
F15 P3 F14 81.4(11) . . ?
F15 P3 F16 99.9(13) . . ?
F15 P3 F17 165.6(12) . . ?
F15 P3 F18 99.1(12) . . ?
F16 P3 F13 177.0(11) . . ?
F16 P3 F14 89.8(8) . . ?
F16 P3 F17 91.8(13) . . ?
F16 P3 F18 90.6(10) . . ?
F17 P3 F14 90.4(9) . . ?
F18 P3 F14 179.2(9) . . ?
F18 P3 F17 88.9(9) . . ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_krikon03
_database_code_depnum_ccdc_archive 'CCDC 2363377'
loop_
_audit_author_name
_audit_author_address
'Angel Ugrinov'
;North Dakota State University
United States of America
;
_audit_update_record             
;
2024-06-17 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_audit_creation_date             2017-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_chemical_name_common            ?
_chemical_name_systematic        2,3-bis(2-pyridyl)thieno[3,4-b]pyrazine
_chemical_formula_moiety         'C16 H10 N4 S'
_chemical_formula_sum            'C16 H10 N4 S'
_chemical_formula_weight         290.34
_chemical_melting_point          438
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   15.1841(10)
_cell_length_b                   7.5290(4)
_cell_length_c                   11.9534(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.518(4)
_cell_angle_gamma                90
_cell_volume                     1354.78(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3176
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      66.431
_cell_measurement_theta_min      2.936
_shelx_estimated_absorpt_T_max   0.902
_shelx_estimated_absorpt_T_min   0.703
_exptl_absorpt_coefficient_mu    2.098
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1002 before and 0.0777 after correction. The Ratio 
of minimum to maximum transmission is 0.7552. The λ/2 correction 
factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12543
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.884
_diffrn_reflns_theta_max         66.884
_diffrn_reflns_theta_min         2.935
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1891
_reflns_number_total             2386
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2386
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0833
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1082P)²+3.5265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2228
_refine_ls_wR_factor_ref         0.2355
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C00A(H00A), C00B(H00B), C00D(H00D), C00E(H00E), C00F(H00F),
 C00G(H00G), C00H(H00H), C00K(H00K), C00L(H00L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S001 S 0.56129(9) 0.93545(18) 0.64385(13) 0.0637(5) Uani 1 1 d . . . . .
N002 N 0.1126(3) 0.6700(5) 0.5924(3) 0.0385(8) Uani 1 1 d . . . . .
N003 N 0.2175(3) 0.3261(5) 0.6230(3) 0.0437(9) Uani 1 1 d . . . . .
N004 N 0.3793(3) 0.5922(5) 0.5394(3) 0.0476(10) Uani 1 1 d . . . . .
N005 N 0.3186(3) 0.8352(5) 0.6975(3) 0.0505(10) Uani 1 1 d . . . . .
C006 C 0.2543(3) 0.3389(6) 0.4334(3) 0.0388(10) Uani 1 1 d . . . . .
H006 H 0.2802 0.4009 0.3789 0.047 Uiso 1 1 calc R . . . .
C007 C 0.2541(3) 0.4094(6) 0.5418(3) 0.0391(10) Uani 1 1 d . . . . .
C008 C 0.1771(3) 0.7056(5) 0.6774(3) 0.0408(10) Uani 1 1 d . . . . .
C009 C 0.3022(3) 0.5775(6) 0.5746(4) 0.0402(10) Uani 1 1 d . . . . .
C00A C 0.2154(3) 0.1758(6) 0.4096(3) 0.0410(10) Uani 1 1 d . . . . .
H00A H 0.2143 0.1254 0.3384 0.049 Uiso 1 1 calc R . . . .
C00B C 0.1581(4) 0.7562(6) 0.7855(3) 0.0475(12) Uani 1 1 d . . . . .
H00B H 0.2039 0.7798 0.8431 0.057 Uiso 1 1 calc R . . . .
C00C C 0.2689(3) 0.7053(6) 0.6510(4) 0.0432(10) Uani 1 1 d . . . . .
C00D C 0.1782(3) 0.0885(6) 0.4932(4) 0.0437(11) Uani 1 1 d . . . . .
H00D H 0.1515 -0.0219 0.4796 0.052 Uiso 1 1 calc R . . . .
C00E C 0.0296(3) 0.6853(6) 0.6141(4) 0.0435(10) Uani 1 1 d . . . . .
H00E H -0.0158 0.6602 0.5561 0.052 Uiso 1 1 calc R . . . .
C00F C 0.1814(4) 0.1687(6) 0.5978(3) 0.0480(12) Uani 1 1 d . . . . .
H00F H 0.1566 0.1083 0.6540 0.058 Uiso 1 1 calc R . . . .
C00G C 0.0719(4) 0.7699(6) 0.8041(4) 0.0499(12) Uani 1 1 d . . . . .
H00G H 0.0580 0.8018 0.8748 0.060 Uiso 1 1 calc R . . . .
C00H C 0.0059(4) 0.7363(7) 0.7175(4) 0.0520(12) Uani 1 1 d . . . . .
H00H H -0.0535 0.7474 0.7277 0.062 Uiso 1 1 calc R . . . .
C00I C 0.4310(3) 0.7315(6) 0.5838(4) 0.0513(12) Uani 1 1 d . . . . .
C00J C 0.4012(4) 0.8474(7) 0.6661(5) 0.0549(13) Uani 1 1 d . . . . .
C00K C 0.5159(4) 0.7654(8) 0.5641(5) 0.0594(14) Uani 1 1 d . . . . .
H00K H 0.5452 0.7026 0.5130 0.071 Uiso 1 1 calc R . . . .
C00L C 0.4666(4) 0.9674(8) 0.7071(5) 0.0672(16) Uani 1 1 d . . . . .
H00L H 0.4603 1.0535 0.7613 0.081 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C00K 1.688(6) . ?
S001 C00L 1.728(7) . ?
N002 C008 1.342(6) . ?
N002 C00E 1.325(6) . ?
N003 C007 1.335(6) . ?
N003 C00F 1.324(6) . ?
N004 C009 1.300(6) . ?
N004 C00I 1.374(6) . ?
N005 C00C 1.314(6) . ?
N005 C00J 1.358(7) . ?
C006 H006 0.9300 . ?
C006 C007 1.401(6) . ?
C006 C00A 1.376(6) . ?
C007 C009 1.488(6) . ?
C008 C00B 1.413(6) . ?
C008 C00C 1.468(7) . ?
C009 C00C 1.462(6) . ?
C00A H00A 0.9300 . ?
C00A C00D 1.378(6) . ?
C00B H00B 0.9300 . ?
C00B C00G 1.360(7) . ?
C00D H00D 0.9300 . ?
C00D C00F 1.384(6) . ?
C00E H00E 0.9300 . ?
C00E C00H 1.386(6) . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9300 . ?
C00G C00H 1.367(7) . ?
C00H H00H 0.9300 . ?
C00I C00J 1.432(7) . ?
C00I C00K 1.365(7) . ?
C00J C00L 1.384(8) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?

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
C00K S001 C00L 93.0(3) . . ?
C00E N002 C008 117.0(4) . . ?
C00F N003 C007 117.0(4) . . ?
C009 N004 C00I 115.7(4) . . ?
C00C N005 C00J 115.7(4) . . ?
C007 C006 H006 120.8 . . ?
C00A C006 H006 120.8 . . ?
C00A C006 C007 118.5(4) . . ?
N003 C007 C006 123.1(4) . . ?
N003 C007 C009 116.4(4) . . ?
C006 C007 C009 120.3(4) . . ?
N002 C008 C00B 122.0(4) . . ?
N002 C008 C00C 117.2(4) . . ?
C00B C008 C00C 120.6(4) . . ?
N004 C009 C007 114.8(4) . . ?
N004 C009 C00C 123.1(4) . . ?
C00C C009 C007 121.7(4) . . ?
C006 C00A H00A 120.6 . . ?
C006 C00A C00D 118.7(4) . . ?
C00D C00A H00A 120.6 . . ?
C008 C00B H00B 120.5 . . ?
C00G C00B C008 119.1(4) . . ?
C00G C00B H00B 120.5 . . ?
N005 C00C C008 114.7(4) . . ?
N005 C00C C009 121.8(4) . . ?
C009 C00C C008 123.4(4) . . ?
C00A C00D H00D 120.7 . . ?
C00A C00D C00F 118.6(4) . . ?
C00F C00D H00D 120.7 . . ?
N002 C00E H00E 117.9 . . ?
N002 C00E C00H 124.2(4) . . ?
C00H C00E H00E 117.9 . . ?
N003 C00F C00D 124.1(4) . . ?
N003 C00F H00F 118.0 . . ?
C00D C00F H00F 118.0 . . ?
C00B C00G H00G 120.4 . . ?
C00B C00G C00H 119.2(4) . . ?
C00H C00G H00G 120.4 . . ?
C00E C00H H00H 120.8 . . ?
C00G C00H C00E 118.5(5) . . ?
C00G C00H H00H 120.8 . . ?
N004 C00I C00J 121.0(5) . . ?
C00K C00I N004 125.5(5) . . ?
C00K C00I C00J 113.3(5) . . ?
N005 C00J C00I 122.4(4) . . ?
N005 C00J C00L 126.2(5) . . ?
C00L C00J C00I 111.4(5) . . ?
S001 C00K H00K 124.2 . . ?
C00I C00K S001 111.6(4) . . ?
C00I C00K H00K 124.2 . . ?
S001 C00L H00L 124.7 . . ?
C00J C00L S001 110.7(4) . . ?
C00J C00L H00L 124.7 . . ?


