# Supplementary Information (SI) for ChemComm.
# 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. 
# 
#######################################################################

data_24125
_database_code_depnum_ccdc_archive 'CCDC 2378545'
loop_
_audit_author_name
_audit_author_address
'Nobuyuki Yamamoto'
;Indiana University
United States of America
;
_audit_update_record             
;
2024-08-19 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_audit_creation_date             2024-06-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
nobyama@iu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H28 Cl2 Co N4 O8, 2(C2 H3 N)'
_chemical_formula_sum            'C36 H34 Cl2 Co N6 O8'
_chemical_formula_weight         808.52
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'

_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                   23.3352(6)
_cell_length_b                   11.9100(3)
_cell_length_c                   16.3910(7)
_cell_angle_alpha                90
_cell_angle_beta                 126.0298(6)
_cell_angle_gamma                90
_cell_volume                     3684.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9813
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.370
_cell_measurement_theta_min      2.510
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1007 before and 0.0833 after correction.
The Ratio of minimum to maximum transmission is 0.7792.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'orangish brown'
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1668
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 -1.00 0.0430
1.00 1.00 0.00 0.0370
1.00 1.00 -1.00 0.0230
1.00 0.00 -1.00 0.0340
1.00 0.00 0.00 0.0630
0.00 1.00 1.00 0.0420
0.00 -1.00 -1.00 0.0500
0.00 -1.00 0.00 0.0320
0.00 1.00 0.00 0.0480
0.00 1.00 -1.00 0.0350
0.00 -1.00 1.00 0.0490
0.00 0.00 -1.00 0.0490
0.00 0.00 1.00 0.0540
-1.00 1.00 2.00 0.0450
-1.00 1.00 1.00 0.0580
-1.00 1.00 0.00 0.0550
-1.00 -1.00 1.00 0.0330
-1.00 0.00 1.00 0.0550
-1.00 0.00 0.00 0.0440

_exptl_crystal_recrystallization_method 
'Vapor diffusion: benzene into acetonitrile solution'
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35180
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.022
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'Photon III'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            CMOS
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3330
_reflns_number_total             3624
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    ?
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3624
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.075
_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)+(0.0407P)²+4.1089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0861
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C14(H14A,H14B,H14C), C3S(H3SA,H3SB,H3SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Co1 Co 0.500000 0.53471(2) 0.250000 0.01789(10) Uani 1 2 d S T P . .
C1 C 0.60936(8) 0.32543(13) 0.36496(11) 0.0195(3) Uani 1 1 d . . . . .
N1 N 0.55382(7) 0.38976(11) 0.35391(10) 0.0189(3) Uani 1 1 d . . . . .
Cl1 Cl 0.58778(2) 0.66021(3) 0.37382(3) 0.02681(12) Uani 1 1 d . . . . .
N2 N 0.44916(7) 0.51606(11) 0.32252(10) 0.0202(3) Uani 1 1 d . . . . .
C2 C 0.66393(8) 0.38327(13) 0.37150(11) 0.0208(3) Uani 1 1 d . . . . .
H2 H 0.665269 0.462988 0.373781 0.025 Uiso 1 1 calc R U . . .
C3 C 0.71638(8) 0.32323(14) 0.37467(12) 0.0216(3) Uani 1 1 d . . . . .
C4 C 0.71561(8) 0.20658(14) 0.37411(12) 0.0230(3) Uani 1 1 d . . . . .
H4 H 0.751615 0.166008 0.376492 0.028 Uiso 1 1 calc R U . . .
C5 C 0.66212(8) 0.14938(13) 0.37006(12) 0.0220(3) Uani 1 1 d . . . . .
C6 C 0.60817(8) 0.20858(13) 0.36408(12) 0.0212(3) Uani 1 1 d . . . . .
H6 H 0.570887 0.169418 0.359437 0.025 Uiso 1 1 calc R U . . .
C7 C 0.77457(9) 0.38098(15) 0.37757(13) 0.0267(4) Uani 1 1 d . . . . .
O8 O 0.81703(8) 0.33293(12) 0.37113(13) 0.0442(4) Uani 1 1 d . . . . .
O9 O 0.77360(7) 0.49155(11) 0.38819(11) 0.0353(3) Uani 1 1 d . . . . .
C10 C 0.82826(12) 0.55399(19) 0.3915(2) 0.0471(5) Uani 1 1 d . . . . .
H10A H 0.821487 0.546310 0.326806 0.071 Uiso 1 1 calc R U . . .
H10B H 0.874907 0.524426 0.445682 0.071 Uiso 1 1 calc R U . . .
H10C H 0.825331 0.633442 0.404218 0.071 Uiso 1 1 calc R U . . .
C11 C 0.66012(9) 0.02416(14) 0.37314(13) 0.0256(4) Uani 1 1 d . . . . .
O12 O 0.61564(8) -0.02676(11) 0.37296(12) 0.0391(3) Uani 1 1 d . . . . .
O13 O 0.71325(7) -0.02316(10) 0.37640(12) 0.0351(3) Uani 1 1 d . . . . .
C14 C 0.71852(11) -0.14474(15) 0.38464(19) 0.0423(5) Uani 1 1 d . . . . .
H14A H 0.716333 -0.175796 0.327500 0.063 Uiso 1 1 calc R U . . .
H14B H 0.679184 -0.174598 0.384156 0.063 Uiso 1 1 calc R U . . .
H14C H 0.763586 -0.165841 0.447819 0.063 Uiso 1 1 calc R U . . .
C15 C 0.52480(8) 0.35717(13) 0.39582(12) 0.0204(3) Uani 1 1 d . . . . .
H15 H 0.540592 0.291051 0.435889 0.025 Uiso 1 1 calc R U . . .
C16 C 0.46650(8) 0.42411(13) 0.38073(12) 0.0205(3) Uani 1 1 d . . . . .
C17 C 0.43303(9) 0.39592(15) 0.42540(13) 0.0268(4) Uani 1 1 d . . . . .
H17 H 0.445572 0.329483 0.464538 0.032 Uiso 1 1 calc R U . . .
C18 C 0.38081(10) 0.46718(16) 0.41148(14) 0.0316(4) Uani 1 1 d . . . . .
H18 H 0.356941 0.450412 0.441049 0.038 Uiso 1 1 calc R U . . .
C19 C 0.36425(10) 0.56252(17) 0.35410(14) 0.0322(4) Uani 1 1 d . . . . .
H19 H 0.329288 0.613109 0.344500 0.039 Uiso 1 1 calc R U . . .
C20 C 0.39915(9) 0.58400(15) 0.31041(13) 0.0258(3) Uani 1 1 d . . . . .
H20 H 0.386984 0.649576 0.270344 0.031 Uiso 1 1 calc R U . . .
N1S N 0.47376(10) 0.09460(15) 0.38693(15) 0.0448(4) Uani 1 1 d . . . . .
C2S C 0.47527(10) 0.00044(18) 0.37599(15) 0.0351(4) Uani 1 1 d . . . . .
C3S C 0.47635(12) -0.12008(18) 0.36248(17) 0.0447(5) Uani 1 1 d . . . . .
H3SA H 0.453768 -0.136486 0.291065 0.067 Uiso 1 1 calc R U . . .
H3SB H 0.450496 -0.158373 0.384583 0.067 Uiso 1 1 calc R U . . .
H3SC H 0.525511 -0.146550 0.402683 0.067 Uiso 1 1 calc R U . . .


_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
Co1 N1 2.2231(13) 2_655 ?
Co1 N1 2.2231(13) . ?
Co1 Cl1 2.3787(4) 2_655 ?
Co1 Cl1 2.3787(4) . ?
Co1 N2 2.1281(13) . ?
Co1 N2 2.1281(13) 2_655 ?
C1 N1 1.4225(19) . ?
C1 C2 1.395(2) . ?
C1 C6 1.392(2) . ?
N1 C15 1.276(2) . ?
N2 C16 1.349(2) . ?
N2 C20 1.335(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(2) . ?
C3 C4 1.389(2) . ?
C3 C7 1.498(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(2) . ?
C5 C6 1.395(2) . ?
C5 C11 1.494(2) . ?
C6 H6 0.9500 . ?
C7 O8 1.201(2) . ?
C7 O9 1.330(2) . ?
O9 C10 1.450(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O12 1.201(2) . ?
C11 O13 1.334(2) . ?
O13 C14 1.453(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.467(2) . ?
C16 C17 1.390(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(2) . ?
C20 H20 0.9500 . ?
N1S C2S 1.139(3) . ?
C2S C3S 1.455(3) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?

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
N1 Co1 N1 78.11(7) 2_655 . ?
N1 Co1 Cl1 91.11(3) 2_655 2_655 ?
N1 Co1 Cl1 163.04(3) . 2_655 ?
N1 Co1 Cl1 91.11(3) . . ?
N1 Co1 Cl1 163.04(3) 2_655 . ?
Cl1 Co1 Cl1 102.14(2) . 2_655 ?
N2 Co1 N1 74.95(5) 2_655 2_655 ?
N2 Co1 N1 74.95(5) . . ?
N2 Co1 N1 95.60(5) 2_655 . ?
N2 Co1 N1 95.60(5) . 2_655 ?
N2 Co1 Cl1 93.38(4) 2_655 . ?
N2 Co1 Cl1 94.14(4) . . ?
N2 Co1 Cl1 93.38(4) . 2_655 ?
N2 Co1 Cl1 94.15(4) 2_655 2_655 ?
N2 Co1 N2 168.02(7) . 2_655 ?
C2 C1 N1 117.77(14) . . ?
C6 C1 N1 121.74(14) . . ?
C6 C1 C2 120.41(14) . . ?
C1 N1 Co1 125.28(10) . . ?
C15 N1 Co1 114.15(10) . . ?
C15 N1 C1 120.00(13) . . ?
C16 N2 Co1 116.49(10) . . ?
C20 N2 Co1 125.40(11) . . ?
C20 N2 C16 118.00(14) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.47(15) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C7 121.75(15) . . ?
C4 C3 C2 120.38(15) . . ?
C4 C3 C7 117.86(14) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.91(15) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.25(15) . . ?
C4 C5 C11 122.23(15) . . ?
C6 C5 C11 117.52(14) . . ?
C1 C6 C5 119.54(15) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
O8 C7 C3 123.90(16) . . ?
O8 C7 O9 124.14(16) . . ?
O9 C7 C3 111.96(14) . . ?
C7 O9 C10 115.50(15) . . ?
O9 C10 H10A 109.5 . . ?
O9 C10 H10B 109.5 . . ?
O9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O12 C11 C5 123.26(15) . . ?
O12 C11 O13 124.64(16) . . ?
O13 C11 C5 112.10(14) . . ?
C11 O13 C14 116.78(14) . . ?
O13 C14 H14A 109.5 . . ?
O13 C14 H14B 109.5 . . ?
O13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15 120.8 . . ?
N1 C15 C16 118.50(14) . . ?
C16 C15 H15 120.8 . . ?
N2 C16 C15 115.04(13) . . ?
N2 C16 C17 122.76(15) . . ?
C17 C16 C15 122.19(15) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 C16 118.45(16) . . ?
C18 C17 H17 120.8 . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.85(16) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.36(16) . . ?
C20 C19 H19 120.3 . . ?
N2 C20 C19 122.55(16) . . ?
N2 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
N1S C2S C3S 179.0(2) . . ?
C2S C3S H3SA 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
C2S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 Cl1 0.95 2.96 3.7572(16) 141.8 . yes
C14 H14B Cl1 0.98 2.83 3.755(2) 157.1 1_545 yes
C14 H14C Cl1 0.98 2.94 3.884(2) 161.7 7_656 yes
C15 H15 N1S 0.95 2.66 3.319(2) 126.9 . yes
C20 H20 Cl1 0.95 2.75 3.3344(18) 120.2 2_655 yes
C3S H3SA O12 0.98 2.54 3.315(3) 136.3 2_655 yes
C3S H3SC Cl1 0.98 2.91 3.616(2) 130.2 1_545 yes

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
Co1 N1 C15 C16 -6.73(18) . . . . ?
Co1 N2 C16 C15 7.35(17) . . . . ?
Co1 N2 C16 C17 -174.20(12) . . . . ?
Co1 N2 C20 C19 175.05(13) . . . . ?
C1 N1 C15 C16 -178.50(13) . . . . ?
C1 C2 C3 C4 -1.7(2) . . . . ?
C1 C2 C3 C7 177.54(15) . . . . ?
N1 C1 C2 C3 -175.17(14) . . . . ?
N1 C1 C6 C5 176.77(14) . . . . ?
N1 C15 C16 N2 -0.1(2) . . . . ?
N1 C15 C16 C17 -178.58(15) . . . . ?
N2 C16 C17 C18 -1.7(3) . . . . ?
C2 C1 N1 Co1 44.54(18) . . . . ?
C2 C1 N1 C15 -144.66(15) . . . . ?
C2 C1 C6 C5 0.2(2) . . . . ?
C2 C3 C4 C5 0.2(2) . . . . ?
C2 C3 C7 O8 -172.97(18) . . . . ?
C2 C3 C7 O9 7.1(2) . . . . ?
C3 C4 C5 C6 1.6(2) . . . . ?
C3 C4 C5 C11 -177.67(16) . . . . ?
C3 C7 O9 C10 -179.88(17) . . . . ?
C4 C3 C7 O8 6.3(3) . . . . ?
C4 C3 C7 O9 -173.61(15) . . . . ?
C4 C5 C6 C1 -1.7(2) . . . . ?
C4 C5 C11 O12 177.56(17) . . . . ?
C4 C5 C11 O13 -2.2(2) . . . . ?
C5 C11 O13 C14 177.04(17) . . . . ?
C6 C1 N1 Co1 -132.15(13) . . . . ?
C6 C1 N1 C15 38.7(2) . . . . ?
C6 C1 C2 C3 1.6(2) . . . . ?
C6 C5 C11 O12 -1.7(3) . . . . ?
C6 C5 C11 O13 178.51(15) . . . . ?
C7 C3 C4 C5 -179.12(14) . . . . ?
O8 C7 O9 C10 0.2(3) . . . . ?
C11 C5 C6 C1 177.53(15) . . . . ?
O12 C11 O13 C14 -2.8(3) . . . . ?
C15 C16 C17 C18 176.64(16) . . . . ?
C16 N2 C20 C19 -0.9(2) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C17 C18 C19 C20 1.1(3) . . . . ?
C18 C19 C20 N2 -0.7(3) . . . . ?
C20 N2 C16 C15 -176.36(14) . . . . ?
C20 N2 C16 C17 2.1(2) . . . . ?

_olex2_date_sample_data_collection 2024-05-17
_olex2_date_sample_submission    2024-05-17
_olex2_exptl_crystal_mounting_method 'MiTeGen loop; paratone oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_eric685
_database_code_depnum_ccdc_archive 'CCDC 2379514'
loop_
_audit_author_name
_audit_author_address
'Glenn P. A. Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2024-08-23 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_audit_creation_date             2022-09-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H14 Cl2 N2 O4 Pd'
_chemical_formula_sum            'C16 H14 Cl2 N2 O4 Pd'
_chemical_formula_weight         475.59
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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                   13.1543(12)
_cell_length_b                   8.5115(8)
_cell_length_c                   16.4253(15)
_cell_angle_alpha                90
_cell_angle_beta                 110.597(5)
_cell_angle_gamma                90
_cell_volume                     1721.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      66.66
_cell_measurement_theta_min      3.59
_shelx_estimated_absorpt_T_max   0.608
_shelx_estimated_absorpt_T_min   0.289
_exptl_absorpt_coefficient_mu    11.778
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1257 before and 0.0757 after correction.
The Ratio of minimum to maximum transmission is 0.5327.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3.00 0.00 2.00 0.0330
-3.00 0.00 -1.00 0.0380
-1.00 0.00 3.00 0.0690
-1.00 0.00 0.00 0.0250
0.00 -1.00 0.00 0.0230
0.00 1.00 0.00 0.0130
1.00 0.00 -3.00 0.0680
1.00 0.00 0.00 0.0060

_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.047
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17566
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        66.651
_diffrn_reflns_theta_max         66.651
_diffrn_reflns_theta_min         3.589
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker Venture Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2686
_reflns_number_total             2935
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2935
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.083
_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)+(0.0193P)²+5.7849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0838
_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.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C11(H11), C13(H13), C14(H14), C15(H15), C16(H16)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1C,H1B), C10(H10A,H10C,H10B)
;
_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
Pd1 Pd 0.71573(2) 0.45699(3) 0.81347(2) 0.01778(12) Uani 1 1 d . . . . .
Cl1 Cl 0.64825(9) 0.56385(10) 0.67754(7) 0.0222(2) Uani 1 1 d . . . . .
Cl2 Cl 0.88573(9) 0.54736(11) 0.83094(8) 0.0270(3) Uani 1 1 d . . . . .
O1 O 0.0945(2) 0.5431(3) 0.6372(2) 0.0239(7) Uani 1 1 d . . . . .
O2 O 0.2031(3) 0.6408(3) 0.7655(2) 0.0248(7) Uani 1 1 d . . . . .
O3 O 0.2360(2) 0.2158(3) 0.4659(2) 0.0226(7) Uani 1 1 d . . . . .
O4 O 0.4146(3) 0.1663(3) 0.5024(2) 0.0268(7) Uani 1 1 d . . . . .
N1 N 0.5690(3) 0.3793(4) 0.8118(2) 0.0188(8) Uani 1 1 d . . . . .
N2 N 0.7619(3) 0.3497(4) 0.9320(2) 0.0193(8) Uani 1 1 d . . . . .
C1 C 0.0056(4) 0.6300(5) 0.6486(4) 0.0290(11) Uani 1 1 d . . . . .
H1A H -0.058488 0.623072 0.595344 0.044 Uiso 1 1 calc R U . . .
H1C H 0.026586 0.740335 0.660941 0.044 Uiso 1 1 calc R U . . .
H1B H -0.011487 0.585191 0.697276 0.044 Uiso 1 1 calc R U . . .
C2 C 0.1903(4) 0.5605(4) 0.7019(3) 0.0197(9) Uani 1 1 d . . . . .
C3 C 0.2640(4) 0.3934(4) 0.6097(3) 0.0192(9) Uani 1 1 d . . . . .
H3 H 0.194496 0.391365 0.565045 0.023 Uiso 1 1 calc R U . . .
C4 C 0.2791(4) 0.4721(4) 0.6869(3) 0.0197(9) Uani 1 1 d . . . . .
C5 C 0.3801(4) 0.4696(4) 0.7543(3) 0.0197(9) Uani 1 1 d . . . . .
H5 H 0.389623 0.520335 0.807971 0.024 Uiso 1 1 calc R U . . .
C6 C 0.4663(3) 0.3921(4) 0.7416(3) 0.0197(9) Uani 1 1 d . . . . .
C7 C 0.4539(4) 0.3202(4) 0.6634(3) 0.0207(10) Uani 1 1 d . . . . .
H7 H 0.514519 0.273283 0.654181 0.025 Uiso 1 1 calc R U . . .
C8 C 0.3523(4) 0.3168(4) 0.5983(3) 0.0188(9) Uani 1 1 d . . . . .
C9 C 0.3398(4) 0.2262(4) 0.5171(3) 0.0209(10) Uani 1 1 d . . . . .
C10 C 0.2136(4) 0.1224(5) 0.3872(3) 0.0252(10) Uani 1 1 d . . . . .
H10A H 0.227805 0.185649 0.342473 0.038 Uiso 1 1 calc R U . . .
H10C H 0.137375 0.089286 0.366022 0.038 Uiso 1 1 calc R U . . .
H10B H 0.260583 0.029460 0.400064 0.038 Uiso 1 1 calc R U . . .
C11 C 0.5712(4) 0.3166(4) 0.8838(3) 0.0209(9) Uani 1 1 d . . . . .
H11 H 0.506045 0.287828 0.892584 0.025 Uiso 1 1 calc R U . . .
C12 C 0.6764(3) 0.2913(4) 0.9512(3) 0.0193(9) Uani 1 1 d . . . . .
C13 C 0.6910(4) 0.2055(4) 1.0257(3) 0.0211(10) Uani 1 1 d . . . . .
H13 H 0.630069 0.166456 1.037676 0.025 Uiso 1 1 calc R U . . .
C14 C 0.7956(4) 0.1768(4) 1.0830(3) 0.0208(10) Uani 1 1 d . . . . .
H14 H 0.807626 0.117057 1.134379 0.025 Uiso 1 1 calc R U . . .
C15 C 0.8818(4) 0.2372(4) 1.0634(3) 0.0220(10) Uani 1 1 d . . . . .
H15 H 0.954195 0.219183 1.101522 0.026 Uiso 1 1 calc R U . . .
C16 C 0.8625(4) 0.3240(4) 0.9882(3) 0.0221(10) Uani 1 1 d . . . . .
H16 H 0.922435 0.366559 0.976116 0.027 Uiso 1 1 calc R U . . .


_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
Pd1 Cl1 2.2816(11) . ?
Pd1 Cl2 2.2855(11) . ?
Pd1 N1 2.031(3) . ?
Pd1 N2 2.040(4) . ?
O1 C1 1.451(5) . ?
O1 C2 1.341(5) . ?
O2 C2 1.210(5) . ?
O3 C9 1.331(5) . ?
O3 C10 1.458(5) . ?
O4 C9 1.206(5) . ?
N1 C6 1.440(6) . ?
N1 C11 1.290(6) . ?
N2 C12 1.364(5) . ?
N2 C16 1.339(6) . ?
C1 H1A 0.9800 . ?
C1 H1C 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C4 1.481(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(6) . ?
C3 C8 1.402(6) . ?
C4 C5 1.398(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(6) . ?
C6 C7 1.380(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(6) . ?
C8 C9 1.499(6) . ?
C10 H10A 0.9800 . ?
C10 H10C 0.9800 . ?
C10 H10B 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.452(6) . ?
C12 C13 1.379(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(6) . ?
C16 H16 0.9500 . ?

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
Cl1 Pd1 Cl2 90.88(4) . . ?
N1 Pd1 Cl1 94.34(11) . . ?
N1 Pd1 Cl2 173.93(11) . . ?
N1 Pd1 N2 80.20(14) . . ?
N2 Pd1 Cl1 174.33(10) . . ?
N2 Pd1 Cl2 94.66(10) . . ?
C2 O1 C1 114.7(3) . . ?
C9 O3 C10 116.0(3) . . ?
C6 N1 Pd1 127.3(3) . . ?
C11 N1 Pd1 114.1(3) . . ?
C11 N1 C6 118.6(4) . . ?
C12 N2 Pd1 113.0(3) . . ?
C16 N2 Pd1 128.4(3) . . ?
C16 N2 C12 118.4(4) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1C 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1C C1 H1B 109.5 . . ?
O1 C2 C4 112.8(4) . . ?
O2 C2 O1 123.6(4) . . ?
O2 C2 C4 123.6(4) . . ?
C4 C3 H3 120.4 . . ?
C4 C3 C8 119.3(4) . . ?
C8 C3 H3 120.4 . . ?
C3 C4 C2 122.1(4) . . ?
C3 C4 C5 120.5(4) . . ?
C5 C4 C2 117.4(4) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.1(4) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 N1 120.1(4) . . ?
C7 C6 N1 118.8(4) . . ?
C7 C6 C5 121.0(4) . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.5(4) . . ?
C8 C7 H7 120.2 . . ?
C3 C8 C9 121.5(4) . . ?
C7 C8 C3 120.4(4) . . ?
C7 C8 C9 118.1(4) . . ?
O3 C9 C8 111.3(4) . . ?
O4 C9 O3 125.1(4) . . ?
O4 C9 C8 123.6(4) . . ?
O3 C10 H10A 109.5 . . ?
O3 C10 H10C 109.5 . . ?
O3 C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10C C10 H10B 109.5 . . ?
N1 C11 H11 121.0 . . ?
N1 C11 C12 117.9(4) . . ?
C12 C11 H11 121.0 . . ?
N2 C12 C11 114.3(4) . . ?
N2 C12 C13 122.0(4) . . ?
C13 C12 C11 123.5(4) . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.3(4) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.8 . . ?
C15 C14 C13 118.4(4) . . ?
C15 C14 H14 120.8 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.9(4) . . ?
C16 C15 H15 120.1 . . ?
N2 C16 C15 122.0(4) . . ?
N2 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?

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
Pd1 N1 C6 C5 -121.6(4) . . . . ?
Pd1 N1 C6 C7 61.3(5) . . . . ?
Pd1 N1 C11 C12 -7.6(5) . . . . ?
Pd1 N2 C12 C11 0.3(4) . . . . ?
Pd1 N2 C12 C13 175.7(3) . . . . ?
Pd1 N2 C16 C15 -174.3(3) . . . . ?
O1 C2 C4 C3 5.7(5) . . . . ?
O1 C2 C4 C5 -173.9(3) . . . . ?
O2 C2 C4 C3 -173.7(4) . . . . ?
O2 C2 C4 C5 6.7(6) . . . . ?
N1 C6 C7 C8 173.1(3) . . . . ?
N1 C11 C12 N2 4.9(5) . . . . ?
N1 C11 C12 C13 -170.3(4) . . . . ?
N2 C12 C13 C14 -0.2(6) . . . . ?
C1 O1 C2 O2 0.4(6) . . . . ?
C1 O1 C2 C4 -179.0(3) . . . . ?
C2 C4 C5 C6 -178.0(4) . . . . ?
C3 C4 C5 C6 2.4(6) . . . . ?
C3 C8 C9 O3 -6.9(5) . . . . ?
C3 C8 C9 O4 175.6(4) . . . . ?
C4 C3 C8 C7 -0.2(6) . . . . ?
C4 C3 C8 C9 178.3(4) . . . . ?
C4 C5 C6 N1 -176.0(3) . . . . ?
C4 C5 C6 C7 1.0(6) . . . . ?
C5 C6 C7 C8 -4.0(6) . . . . ?
C6 N1 C11 C12 174.5(3) . . . . ?
C6 C7 C8 C3 3.6(6) . . . . ?
C6 C7 C8 C9 -175.0(4) . . . . ?
C7 C8 C9 O3 171.6(3) . . . . ?
C7 C8 C9 O4 -5.9(6) . . . . ?
C8 C3 C4 C2 177.6(4) . . . . ?
C8 C3 C4 C5 -2.8(6) . . . . ?
C10 O3 C9 O4 0.7(6) . . . . ?
C10 O3 C9 C8 -176.7(3) . . . . ?
C11 N1 C6 C5 56.0(5) . . . . ?
C11 N1 C6 C7 -121.1(4) . . . . ?
C11 C12 C13 C14 174.7(4) . . . . ?
C12 N2 C16 C15 1.7(6) . . . . ?
C12 C13 C14 C15 0.7(6) . . . . ?
C13 C14 C15 C16 0.0(6) . . . . ?
C14 C15 C16 N2 -1.2(6) . . . . ?
C16 N2 C12 C11 -176.3(3) . . . . ?
C16 N2 C12 C13 -0.9(6) . . . . ?

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