# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_sql-1-Co-NCS
_database_code_depnum_ccdc_archive 'CCDC 1818652'
_audit_update_record             
;
2018-01-22 deposited with the CCDC.
2018-05-31 downloaded from the CCDC.
;
_audit_creation_date             2017-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
# start Validation Reply Form
_vrf_REFNR01_sql-1-Co-NCS        
;
PROBLEM: Ratio of reflections to parameters is < 6 for a
RESPONSE: 'Quality of the crystal, and therefore its diffracting
 properties, were significantly lowered after crystal was heated'
;
_vrf_THETM01_sql-1-Co-NCS        
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: 'Quality of the crystal, and therefore its diffracting
 properties, were significantly lowered after crystal was heated'
;
_vrf_PLAT088_sql-1-Co-NCS        
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.72 Note  
RESPONSE: 'Quality of the crystal, and therefore its diffracting
 properties, were significantly lowered after crystal was heated'
;
_vrf_PLAT084_sql-1-Co-NCS        
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.36 Report
RESPONSE: 'Quality of the crystal, and therefore its diffracting
 properties, were significantly lowered after crystal was heated'
;
_vrf_PLAT341_sql-1-Co-NCS        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03455 Ang.  
RESPONSE: 'Quality of the crystal, and therefore its diffracting
 properties, were significantly lowered after crystal was heated;
this affected the refinement of the structural model'
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H16 Co N6 S2'
_chemical_formula_sum            'C22 H16 Co N6 S2'
_chemical_formula_weight         487.46
_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'
Co Co -2.3653 3.6143 '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           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                   12.099(4)
_cell_length_b                   11.399(3)
_cell_length_c                   16.538(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.939(13)
_cell_angle_gamma                90
_cell_volume                     2246.6(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1301
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      43.38
_cell_measurement_theta_min      5.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.899
_exptl_absorpt_correction_T_max  0.7486
_exptl_absorpt_correction_T_min  0.4280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1491 before and 0.1030 after correction.
The Ratio of minimum to maximum transmission is 0.5717.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.0910
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2382
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        43.618
_diffrn_reflns_theta_max         43.618
_diffrn_reflns_theta_min         5.370
_diffrn_ambient_temperature      100.03
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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                647
_reflns_number_total             818
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.916
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         818
_refine_ls_number_restraints     110
_refine_ls_R_factor_all          0.1586
_refine_ls_R_factor_gt           0.1345
_refine_ls_restrained_S_all      1.096
_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)+(0.1447P)²+145.1175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3363
_refine_ls_wR_factor_ref         0.3577
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C8-C9
 1.5 with sigma of 0.02
3. Rigid bond restraints
 C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C3 \\sim C2 \\sim C1 \\sim C5 \\sim C4: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(N1) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11)
;
_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
Co1 Co 0.5000 0.3770(4) 0.7500 0.037(2) Uani 1 2 d S T P . .
S1 S 0.8251(7) 0.4291(7) 0.9627(5) 0.084(3) Uani 1 1 d . . . . .
N1 N 0.5997(16) 0.3573(16) 0.6508(13) 0.041(5) Uani 1 1 d . U . . .
N2 N 0.5000 0.568(2) 0.7500 0.041(7) Uani 1 2 d S T P . .
N3 N 0.5000 1.188(2) 0.7500 0.046(8) Uani 1 2 d S T P . .
N4 N 0.6454(17) 0.3881(15) 0.8386(12) 0.041(5) Uani 1 1 d . U . . .
C1 C 0.569(3) 0.374(3) 0.5773(18) 0.073(9) Uani 1 1 d . U . . .
H1 H 0.5027 0.4185 0.5618 0.088 Uiso 1 1 calc R . . . .
C2 C 0.622(2) 0.335(3) 0.5140(19) 0.072(8) Uani 1 1 d . U . . .
H2 H 0.5911 0.3518 0.4585 0.086 Uiso 1 1 calc R . . . .
C3 C 0.7210(18) 0.273(2) 0.5327(15) 0.040(6) Uani 1 1 d . U . . .
C4 C 0.752(2) 0.253(2) 0.6118(17) 0.051(7) Uani 1 1 d . U . . .
H4 H 0.8183 0.2087 0.6286 0.061 Uiso 1 1 calc R . . . .
C5 C 0.695(2) 0.292(2) 0.6720(16) 0.059(7) Uani 1 1 d . U . . .
H5 H 0.7227 0.2744 0.7280 0.071 Uiso 1 1 calc R . . . .
C6 C 0.447(2) 0.630(2) 0.8010(15) 0.057(7) Uani 1 1 d . U . . .
H6 H 0.4099 0.5891 0.8383 0.069 Uiso 1 1 calc R . . . .
C7 C 0.4446(19) 0.755(2) 0.8019(16) 0.055(7) Uani 1 1 d . U . . .
H7 H 0.4051 0.7964 0.8379 0.066 Uiso 1 1 calc R . . . .
C8 C 0.5000 0.812(3) 0.7500 0.054(9) Uani 1 2 d DS TU P . .
C9 C 0.5000 0.945(2) 0.7500 0.047(8) Uani 1 2 d DS TU P . .
C10 C 0.534(2) 1.002(2) 0.8206(15) 0.056(7) Uani 1 1 d . U . . .
H10 H 0.5549 0.9603 0.8706 0.067 Uiso 1 1 calc R . . . .
C11 C 0.540(2) 1.129(2) 0.8199(16) 0.059(7) Uani 1 1 d . U . . .
H11 H 0.5715 1.1710 0.8682 0.071 Uiso 1 1 calc R . . . .
C12 C 0.718(2) 0.407(2) 0.8905(16) 0.047(7) Uani 1 1 d . 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 2.21(2) 2_656 ?
Co1 N1 2.21(2) . ?
Co1 N2 2.18(2) . ?
Co1 N3 2.16(3) 1_545 ?
Co1 N4 2.09(2) . ?
Co1 N4 2.09(2) 2_656 ?
S1 C12 1.62(3) . ?
N1 C1 1.22(3) . ?
N1 C5 1.37(3) . ?
N2 C6 1.35(3) 2_656 ?
N2 C6 1.35(3) . ?
N3 Co1 2.16(3) 1_565 ?
N3 C11 1.35(3) . ?
N3 C11 1.35(3) 2_656 ?
N4 C12 1.14(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.39(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.38(3) . ?
C3 C3 1.48(5) 7_656 ?
C3 C4 1.32(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.38(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.42(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.35(3) . ?
C8 C7 1.35(3) 2_656 ?
C8 C9 1.51(2) . ?
C9 C10 1.34(3) . ?
C9 C10 1.34(3) 2_656 ?
C10 H10 0.9500 . ?
C10 C11 1.45(4) . ?
C11 H11 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
N1 Co1 N1 168.3(9) 2_656 . ?
N2 Co1 N1 95.8(5) . 2_656 ?
N2 Co1 N1 95.8(5) . . ?
N3 Co1 N1 84.2(5) 1_545 . ?
N3 Co1 N1 84.2(5) 1_545 2_656 ?
N3 Co1 N2 180.0 1_545 . ?
N4 Co1 N1 91.4(7) 2_656 2_656 ?
N4 Co1 N1 89.3(7) 2_656 . ?
N4 Co1 N1 89.3(7) . 2_656 ?
N4 Co1 N1 91.4(7) . . ?
N4 Co1 N2 86.5(5) 2_656 . ?
N4 Co1 N2 86.5(5) . . ?
N4 Co1 N3 93.5(5) . 1_545 ?
N4 Co1 N3 93.5(5) 2_656 1_545 ?
N4 Co1 N4 173.1(10) . 2_656 ?
C1 N1 Co1 128(2) . . ?
C1 N1 C5 116(2) . . ?
C5 N1 Co1 114.3(16) . . ?
C6 N2 Co1 122.0(15) . . ?
C6 N2 Co1 122.0(15) 2_656 . ?
C6 N2 C6 116(3) 2_656 . ?
C11 N3 Co1 119.6(15) 2_656 1_565 ?
C11 N3 Co1 119.6(15) . 1_565 ?
C11 N3 C11 121(3) 2_656 . ?
C12 N4 Co1 170.7(19) . . ?
N1 C1 H1 116.6 . . ?
N1 C1 C2 127(3) . . ?
C2 C1 H1 116.6 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119(3) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C3 121(3) . 7_656 ?
C4 C3 C2 113(2) . . ?
C4 C3 C3 125(3) . 7_656 ?
C3 C4 H4 117.5 . . ?
C3 C4 C5 125(3) . . ?
C5 C4 H4 117.5 . . ?
N1 C5 C4 120(2) . . ?
N1 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
N2 C6 H6 118.3 . . ?
N2 C6 C7 123(3) . . ?
C7 C6 H6 118.3 . . ?
C6 C7 H7 121.2 . . ?
C8 C7 C6 118(2) . . ?
C8 C7 H7 121.2 . . ?
C7 C8 C7 122(3) . 2_656 ?
C7 C8 C9 119.0(15) . . ?
C7 C8 C9 119.0(15) 2_656 . ?
C10 C9 C8 119.3(15) . . ?
C10 C9 C8 119.3(15) 2_656 . ?
C10 C9 C10 121(3) . 2_656 ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119(2) . . ?
C11 C10 H10 120.3 . . ?
N3 C11 C10 119(2) . . ?
N3 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
N4 C12 S1 177(2) . . ?

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 C1 C2 -163(2) . . . . ?
Co1 N1 C5 C4 166.5(19) . . . . ?
Co1 N2 C6 C7 -179.3(17) . . . . ?
Co1 N3 C11 C10 176.8(17) 1_565 . . . ?
N1 C1 C2 C3 -1(5) . . . . ?
N2 C6 C7 C8 -1(3) . . . . ?
C1 N1 C5 C4 1(4) . . . . ?
C1 C2 C3 C3 179(3) . . . 7_656 ?
C1 C2 C3 C4 2(4) . . . . ?
C2 C3 C4 C5 -1(4) . . . . ?
C3 C3 C4 C5 -178(3) 7_656 . . . ?
C3 C4 C5 N1 0(4) . . . . ?
C5 N1 C1 C2 -1(4) . . . . ?
C6 N2 C6 C7 0.7(17) 2_656 . . . ?
C6 C7 C8 C7 0.7(16) . . . 2_656 ?
C6 C7 C8 C9 -179.3(16) . . . . ?
C7 C8 C9 C10 -125.3(17) . . . 2_656 ?
C7 C8 C9 C10 54.7(17) 2_656 . . 2_656 ?
C7 C8 C9 C10 54.7(17) . . . . ?
C7 C8 C9 C10 -125.3(17) 2_656 . . . ?
C8 C9 C10 C11 176.8(17) . . . . ?
C9 C10 C11 N3 7(3) . . . . ?
C10 C9 C10 C11 -3.2(17) 2_656 . . . ?
C11 N3 C11 C10 -3.2(17) 2_656 . . . ?

_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_sql-1-Co-NCS-3CO2
_database_code_depnum_ccdc_archive 'CCDC 1818654'
_audit_update_record             
;
2018-01-22 deposited with the CCDC.
2018-05-31 downloaded from the CCDC.
;

# phase info for CO2 Loaded abc follows
_pd_phase_name                   'CO2 Loaded abc'
_cell_length_a                   12.605016
_cell_length_b                   11.467969
_cell_length_c                   19.683948
_cell_angle_alpha                90
_cell_angle_beta                 92.9158
_cell_angle_gamma                90
_cell_volume                     2841.708
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
N1 N -0.06950 0.25000 0.64750 1.000 Uiso 0.010 8
C2 C -0.03000 0.25000 0.58250 1.000 Uiso 0.010 8
H2A H 0.04285 0.25000 0.57709 1.000 Uiso 0.011 8
C5 C -0.17500 0.25000 0.65357 1.000 Uiso 0.010 8
H5A H -0.20077 0.25000 0.69701 1.000 Uiso 0.011 8
C17 C -0.24300 0.25000 0.59643 1.000 Uiso 0.010 8
H17A H -0.31569 0.25000 0.60244 1.000 Uiso 0.011 8
C15 C -0.20875 0.25000 0.53083 1.000 Uiso 0.010 8
C16 C -0.10100 0.25000 0.52571 1.000 Uiso 0.010 8
H16A H -0.07522 0.25000 0.48227 1.000 Uiso 0.011 8
Co3 Co 0.00000 0.25000 0.75000 1.000 Uiso 0.010 4
N4 N 0.00000 0.42369 0.75000 1.000 Uiso 0.010 4
C6 C 0.06250 0.48619 0.70833 1.000 Uiso 0.010 8
H6A H 0.10497 0.44372 0.68001 1.000 Uiso 0.011 8
C7 C 0.06250 0.61119 0.70833 1.000 Uiso 0.010 8
H7A H 0.10497 0.65366 0.68001 1.000 Uiso 0.011 8
C8 C 0.00000 0.67369 0.75000 1.000 Uiso 0.010 4
C9 C 0.00000 0.80869 0.75000 1.000 Uiso 0.010 4
C10 C -0.09375 0.87500 0.72917 1.000 Uiso 0.010 8
H10A H -0.15589 0.83610 0.71536 1.000 Uiso 0.011 8
C11 C -0.09375 1.00000 0.72917 1.000 Uiso 0.010 8
H11A H -0.15520 1.04031 0.71552 1.000 Uiso 0.011 8
N12 N 0.00000 1.06350 0.75000 1.000 Uiso 0.010 4
S20 S 0.30700 0.25000 0.61500 1.000 Uiso 0.010 8
N20 N 0.15400 0.25000 0.71300 1.000 Uiso 0.010 8
C26 C 0.21600 0.25000 0.67250 1.000 Uiso 0.010 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 88
H 64
Co 4
N 24
S 8

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'C22 H16 Co N6 S2'
_chemical_formula_weight         487.47

# Difference density results
_refine_diff_density_max         271.519
_refine_diff_density_min         -49.432
####################################################################### 
# 
# 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_sql-1-Co-NCS-2TFT
_database_code_depnum_ccdc_archive 'CCDC 1818653'
_audit_update_record             
;
2018-01-22 deposited with the CCDC.
2018-05-31 downloaded from the CCDC.
;
_audit_creation_date             2017-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H16 Co N6 S2, 2(C7 H5 F3)'
_chemical_formula_sum            'C36 H26 Co F6 N6 S2'
_chemical_formula_weight         779.68
_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'
Co Co 0.3494 0.9721 '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'
S S 0.1246 0.1234 '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                   23.3527(13)
_cell_length_b                   11.5209(7)
_cell_length_c                   13.7802(9)
_cell_angle_alpha                90
_cell_angle_beta                 108.764(2)
_cell_angle_gamma                90
_cell_volume                     3510.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.62
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1588
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33663
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.743
_diffrn_reflns_theta_min         3.073
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2730
_reflns_number_total             3725
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.607
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3725
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0594
_refine_ls_restrained_S_all      1.059
_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)+(0.0686P)²+13.0028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1599
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F3-C13 = F1-C13 = F2-C13
 1.328 with sigma of 0.02
 F2-F1 = F1-F3 = F2-F3
 2.125 with sigma of 0.02
 F3-C14 \\sim F1-C14 \\sim F2-C14
 with sigma of 0.1
3. Rigid bond restraints
 C16, C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F2, C13, F1, C13, F3, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C14 \\sim C19 \\sim C15 \\sim C16 \\sim C17 \\sim C18: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
5.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C15(H15), C16(H16), C17(H17), C18(H18)
5.b Fitted hexagon refined as free rotating group:
 C19(C14,C15,C16,C17,C18)
;
_atom_sites_solution_hydrogens   mixed
_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
Co1 Co 0.5000 0.21146(5) 0.2500 0.0267(2) Uani 1 2 d S T P . .
S1 S 0.38677(6) 0.17100(15) 0.47508(11) 0.0756(4) Uani 1 1 d . . . . .
N1 N 0.59617(11) 0.2176(2) 0.3439(2) 0.0304(6) Uani 1 1 d . . . . .
N2 N 0.5000 0.4024(3) 0.2500 0.0298(9) Uani 1 2 d S T P . .
N3 N 0.47427(14) 0.2135(2) 0.3819(2) 0.0383(7) Uani 1 1 d . . . . .
N003 N 0.5000 1.0180(3) 0.2500 0.0322(9) Uani 1 2 d S T P . .
C1 C 0.61925(15) 0.1582(3) 0.4298(3) 0.0406(9) Uani 1 1 d . . . . .
H1 H 0.5940(19) 0.106(4) 0.451(3) 0.052(12) Uiso 1 1 d . . . . .
C2 C 0.67874(15) 0.1680(4) 0.4923(3) 0.0415(9) Uani 1 1 d . . . . .
H2 H 0.691(2) 0.125(4) 0.552(4) 0.061(13) Uiso 1 1 d . . . . .
C3 C 0.71790(13) 0.2426(3) 0.4672(3) 0.0293(7) Uani 1 1 d . . . . .
C4 C 0.69401(16) 0.3028(3) 0.3762(3) 0.0421(9) Uani 1 1 d . . . . .
H4 H 0.7171(19) 0.354(4) 0.352(3) 0.052(12) Uiso 1 1 d . . . . .
C5 C 0.63430(16) 0.2875(3) 0.3173(3) 0.0427(9) Uani 1 1 d . . . . .
H5 H 0.6196(17) 0.331(3) 0.255(3) 0.041(10) Uiso 1 1 d . . . . .
C6 C 0.51796(16) 0.4631(3) 0.3373(3) 0.0381(9) Uani 1 1 d . . . . .
H6 H 0.5302(17) 0.419(3) 0.402(3) 0.045(11) Uiso 1 1 d . . . . .
C7 C 0.51867(17) 0.5822(3) 0.3406(3) 0.0405(9) Uani 1 1 d . . . . .
H7 H 0.5324(17) 0.624(3) 0.402(3) 0.040(10) Uiso 1 1 d . . . . .
C8 C 0.5000 0.6449(4) 0.2500 0.0329(11) Uani 1 2 d S T P . .
C9 C 0.5000 0.7737(4) 0.2500 0.0363(12) Uani 1 2 d S T P . .
C10 C 0.4789(2) 0.8364(3) 0.3169(4) 0.0482(10) Uani 1 1 d . . . . .
H10 H 0.459(2) 0.799(4) 0.356(4) 0.075(16) Uiso 1 1 d . . . . .
C11 C 0.47966(19) 0.9563(3) 0.3140(3) 0.0457(10) Uani 1 1 d . . . . .
H11 H 0.4655(19) 1.001(4) 0.367(3) 0.057(12) Uiso 1 1 d . . . . .
C12 C 0.43794(16) 0.1973(3) 0.4211(3) 0.0368(8) Uani 1 1 d . . . . .
F1 F 0.6395(2) 0.4349(5) 0.7548(5) 0.170(2) Uani 1 1 d D U . . .
F2 F 0.6589(4) 0.2979(5) 0.6811(7) 0.238(4) Uani 1 1 d D U . . .
F3 F 0.6055(3) 0.4290(12) 0.5966(6) 0.328(6) Uani 1 1 d D U . . .
C13 C 0.6534(3) 0.4108(7) 0.6761(7) 0.125(3) Uani 1 1 d D U . . .
C19 C 0.7028(2) 0.5441(4) 0.5827(3) 0.118(3) Uani 1 1 d . U . . .
H19 H 0.6660 0.5568 0.5318 0.142 Uiso 1 1 calc R . . . .
C14 C 0.70591(15) 0.4702(3) 0.6640(3) 0.0713(14) Uani 1 1 d DG U . . .
C15 C 0.76096(19) 0.4513(3) 0.7401(3) 0.0782(16) Uani 1 1 d G U . . .
H15 H 0.7631 0.4018 0.7945 0.094 Uiso 1 1 calc R . . . .
C16 C 0.81289(15) 0.5062(4) 0.7349(3) 0.100(2) Uani 1 1 d G U . . .
H16 H 0.8497 0.4935 0.7857 0.120 Uiso 1 1 calc R . . . .
C17 C 0.8098(2) 0.5801(4) 0.6536(4) 0.113(2) Uani 1 1 d G U . . .
H17 H 0.8445 0.6168 0.6501 0.136 Uiso 1 1 calc R . . . .
C18 C 0.7547(3) 0.5991(4) 0.5775(4) 0.128(3) Uani 1 1 d G U . . .
H18 H 0.7526 0.6485 0.5231 0.154 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
Co1 N1 2.203(2) 2_655 ?
Co1 N1 2.203(2) . ?
Co1 N2 2.200(4) . ?
Co1 N3 2.090(3) 2_655 ?
Co1 N3 2.090(3) . ?
Co1 N003 2.229(4) 1_545 ?
S1 C12 1.626(4) . ?
N1 C1 1.323(5) . ?
N1 C5 1.336(5) . ?
N2 C6 1.337(4) . ?
N2 C6 1.337(4) 2_655 ?
N3 C12 1.158(5) . ?
N003 Co1 2.229(4) 1_565 ?
N003 C11 1.334(5) . ?
N003 C11 1.333(5) 2_655 ?
C1 H1 0.95(4) . ?
C1 C2 1.384(5) . ?
C2 H2 0.93(5) . ?
C2 C3 1.377(5) . ?
C3 C3 1.490(6) 7_656 ?
C3 C4 1.384(5) . ?
C4 H4 0.93(4) . ?
C4 C5 1.381(5) . ?
C5 H5 0.96(4) . ?
C6 H6 0.99(4) . ?
C6 C7 1.372(5) . ?
C7 H7 0.93(4) . ?
C7 C8 1.386(4) . ?
C8 C7 1.386(4) 2_655 ?
C8 C9 1.484(6) . ?
C9 C10 1.380(5) 2_655 ?
C9 C10 1.380(5) . ?
C10 H10 0.93(5) . ?
C10 C11 1.383(5) . ?
C11 H11 1.03(5) . ?
F1 C13 1.258(8) . ?
F2 C13 1.307(9) . ?
F3 C13 1.305(9) . ?
C13 C14 1.460(8) . ?
C19 H19 0.9300 . ?
C19 C14 1.3900 . ?
C19 C18 1.3900 . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 H18 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
N1 Co1 N1 176.32(14) 2_655 . ?
N1 Co1 N003 91.84(7) . 1_545 ?
N1 Co1 N003 91.84(7) 2_655 1_545 ?
N2 Co1 N1 88.16(7) . 2_655 ?
N2 Co1 N1 88.16(7) . . ?
N2 Co1 N003 180.0 . 1_545 ?
N3 Co1 N1 90.73(11) 2_655 2_655 ?
N3 Co1 N1 89.23(11) . 2_655 ?
N3 Co1 N1 89.23(11) 2_655 . ?
N3 Co1 N1 90.73(11) . . ?
N3 Co1 N2 89.35(8) 2_655 . ?
N3 Co1 N2 89.35(8) . . ?
N3 Co1 N3 178.71(16) 2_655 . ?
N3 Co1 N003 90.65(8) . 1_545 ?
N3 Co1 N003 90.65(8) 2_655 1_545 ?
C1 N1 Co1 123.6(2) . . ?
C1 N1 C5 116.2(3) . . ?
C5 N1 Co1 120.1(2) . . ?
C6 N2 Co1 121.5(2) 2_655 . ?
C6 N2 Co1 121.6(2) . . ?
C6 N2 C6 116.9(4) . 2_655 ?
C12 N3 Co1 149.6(3) . . ?
C11 N003 Co1 122.2(2) 2_655 1_565 ?
C11 N003 Co1 122.2(2) . 1_565 ?
C11 N003 C11 115.6(4) 2_655 . ?
N1 C1 H1 119(3) . . ?
N1 C1 C2 123.6(3) . . ?
C2 C1 H1 117(3) . . ?
C1 C2 H2 118(3) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 122(3) . . ?
C2 C3 C3 122.6(4) . 7_656 ?
C2 C3 C4 115.7(3) . . ?
C4 C3 C3 121.7(4) . 7_656 ?
C3 C4 H4 122(3) . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 118(3) . . ?
N1 C5 C4 123.5(3) . . ?
N1 C5 H5 119(2) . . ?
C4 C5 H5 117(2) . . ?
N2 C6 H6 117(2) . . ?
N2 C6 C7 123.4(4) . . ?
C7 C6 H6 119(2) . . ?
C6 C7 H7 123(2) . . ?
C6 C7 C8 119.6(4) . . ?
C8 C7 H7 118(2) . . ?
C7 C8 C7 117.2(4) 2_655 . ?
C7 C8 C9 121.4(2) . . ?
C7 C8 C9 121.4(2) 2_655 . ?
C10 C9 C8 121.5(2) 2_655 . ?
C10 C9 C8 121.5(2) . . ?
C10 C9 C10 116.9(5) 2_655 . ?
C9 C10 H10 120(3) . . ?
C9 C10 C11 119.6(4) . . ?
C11 C10 H10 120(3) . . ?
N003 C11 C10 124.2(4) . . ?
N003 C11 H11 117(2) . . ?
C10 C11 H11 118(3) . . ?
N3 C12 S1 178.4(3) . . ?
F1 C13 F2 102.9(8) . . ?
F1 C13 F3 107.4(8) . . ?
F1 C13 C14 116.9(6) . . ?
F2 C13 C14 113.6(6) . . ?
F3 C13 F2 104.3(8) . . ?
F3 C13 C14 110.7(8) . . ?
C14 C19 H19 120.0 . . ?
C14 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C14 C13 123.4(5) . . ?
C19 C14 C15 120.0 . . ?
C15 C14 C13 116.6(5) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?

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
Co1 N1 C1 C2 -175.5(3) . . . . ?
Co1 N1 C5 C4 174.9(3) . . . . ?
Co1 N2 C6 C7 180.0(3) . . . . ?
Co1 N003 C11 C10 -179.9(3) 1_565 . . . ?
N1 C1 C2 C3 0.1(7) . . . . ?
N2 C6 C7 C8 0.0(6) . . . . ?
C1 N1 C5 C4 -2.6(6) . . . . ?
C1 C2 C3 C3 179.1(4) . . . 7_656 ?
C1 C2 C3 C4 -1.5(6) . . . . ?
C2 C3 C4 C5 0.8(6) . . . . ?
C3 C3 C4 C5 -179.8(4) 7_656 . . . ?
C3 C4 C5 N1 1.3(7) . . . . ?
C5 N1 C1 C2 1.9(6) . . . . ?
C6 N2 C6 C7 0.0(3) 2_655 . . . ?
C6 C7 C8 C7 0.0(3) . . . 2_655 ?
C6 C7 C8 C9 180.0(3) . . . . ?
C7 C8 C9 C10 136.2(3) . . . 2_655 ?
C7 C8 C9 C10 136.2(3) 2_655 . . . ?
C7 C8 C9 C10 -43.8(3) 2_655 . . 2_655 ?
C7 C8 C9 C10 -43.8(3) . . . . ?
C8 C9 C10 C11 -179.9(3) . . . . ?
C9 C10 C11 N003 -0.3(6) . . . . ?
C10 C9 C10 C11 0.1(3) 2_655 . . . ?
C11 N003 C11 C10 0.1(3) 2_655 . . . ?
F1 C13 C14 C19 -117.9(8) . . . . ?
F1 C13 C14 C15 61.1(9) . . . . ?
F2 C13 C14 C19 122.5(7) . . . . ?
F2 C13 C14 C15 -58.6(8) . . . . ?
F3 C13 C14 C19 5.5(9) . . . . ?
F3 C13 C14 C15 -175.5(7) . . . . ?
C13 C14 C15 C16 -179.0(4) . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
C14 C19 C18 C17 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C18 C19 C14 C13 178.9(5) . . . . ?
C18 C19 C14 C15 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
