# Electronic Supplementary Material (ESI) for Sustainable Energy & Fuels.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_ml53
_database_code_depnum_ccdc_archive 'CCDC 2125216'
loop_
_audit_author_name
_audit_author_address
'James N. McPherson'
;University of Southern Denmark
Denmark
;
_audit_update_record             
;
2021-11-30 deposited with the CCDC.	2022-03-24 downloaded from the CCDC.
;
_audit_creation_date             2021-07-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        N-(quinoline-8-yl)pyridine-2-sulfonamide
_chemical_formula_moiety         'C14 H11 N3 O2 S'
_chemical_formula_sum            'C14 H11 N3 O2 S'
_chemical_formula_weight         285.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C14 H11 N3 S O2'
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'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7548(2)
_cell_length_b                   9.2240(2)
_cell_length_c                   9.5012(3)
_cell_angle_alpha                94.487(2)
_cell_angle_beta                 111.101(2)
_cell_angle_gamma                91.556(2)
_cell_volume                     630.99(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8814
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.4390
_cell_measurement_theta_min      4.8050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.334
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             296
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0178
0 1 0 0.0178
-5 0 2 0.0430
5 0 -2 0.0430
0 1 -5 0.0066
0 -1 5 0.0066

_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.013
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0002 -1.0002 0.0004 0.0028 0.0598 0.1568
0.0002 1.0002 -0.0004 -0.0028 -0.0598 -0.1568
-4.9997 -0.0017 2.0019 0.0348 0.9389 -0.3256
4.9997 0.0017 -2.0019 -0.0348 -0.9389 0.3256
-0.0030 1.0005 -5.0001 -0.8683 0.0320 -0.0888
0.0030 -1.0005 5.0001 0.8683 -0.0320 0.0888

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18486
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.678
_diffrn_reflns_theta_min         4.818
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2923
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  45.00   1.00    4.91    --   26.00 -48.00-106.31   87
  2  ω     34.00  68.00   1.00   19.64    --  100.40 -61.00-120.00   34
  3  ω     75.00 102.00   1.00   19.64    --  100.40 -94.00-150.00   27
  4  ω     38.00 112.00   1.00   19.64    --  100.40-125.00-120.00   74
  5  ω     43.00 108.00   1.00   19.64    --  100.40-104.00 -41.45   65
  6  ω     40.00 101.00   1.00   19.64    --  100.40 -94.00  30.00   61
  7  ω     29.00  85.00   1.00   19.64    --  100.40 -94.00 150.00   56
  8  ω     29.00  91.00   1.00   19.64    --  100.40 -94.00  90.00   62
  9  ω     29.00  54.00   1.00   19.64    --  100.40 -94.00   0.00   25
 10  ω    -21.00  73.00   1.00    4.91    --    0.58  19.00 150.00   94
 11  ω     27.00 123.00   1.00   19.64    --   54.00  78.00 109.87   96
 12  ω     83.00 165.00   1.00   19.64    --  100.40  45.00   0.00   82
 13  ω    109.00 149.00   1.00   19.64    --  100.40  77.00 -90.00   40
 14  ω    128.00 167.00   1.00   19.64    --  100.40  45.00-150.00   39
 15  ω     94.00 152.00   1.00   19.64    --  100.40 125.00   0.00   58
 16  ω    115.00 152.00   1.00   19.64    --  100.40  77.00  60.00   37
 17  ω     79.00 168.00   1.00   19.64    --  100.40  77.00 -60.00   89
 18  ω     75.00 169.00   1.00   19.64    --  100.40  77.00-120.00   94
 19  ω     74.00 158.00   1.00   19.64    --  100.40  77.00-180.00   84
 20  ω     74.00 105.00   1.00   19.64    --  100.40  77.00 -90.00   31
 21  ω     39.00 136.00   1.00   19.64    --   66.00  78.00  16.86   97
 22  ω     74.00 163.00   1.00   19.64    --  100.40  77.00  90.00   89
 23  ω     76.00 116.00   1.00   19.64    --  100.40  77.00  30.00   40
 24  ω     78.00 110.00   1.00   19.64    --  100.40  77.00  60.00   32
 25  ω     79.00 167.00   1.00   19.64    --  100.40  61.00 150.00   88
 26  ω     34.00 131.00   1.00   19.64    --   62.00  80.00-115.29   97
 27  ω     39.00 135.00   1.00   19.64    --   66.00  77.00 -40.32   96
 28  ω     43.00 139.00   1.00   19.64    --   70.00  76.00 -87.59   96
 29  ω     23.00 119.00   1.00    4.91    --   50.00  77.00-101.69   96
 30  ω     30.00 127.00   1.00   19.64    --   58.00  80.00  54.45   97
 31  ω     30.00 127.00   1.00   19.64    --   58.00  79.00 161.88   97
 32  ω     13.00  42.00   1.00    4.91    --   46.00  92.00  29.57   29
 33  ω      4.00  35.00   1.00    4.91    --   38.00  94.00 122.75   31
 34  ω    -30.00  -4.00   1.00    4.91    --   14.00 114.00 110.26   26
 35  ω     30.00 127.00   1.00   19.64    --   58.00  80.00 -77.82   97
 36  ω     13.00  42.00   1.00    4.91    --   46.00  92.00-153.39   29
 37  ω    -11.00  15.00   1.00    4.91    --   26.00 102.00 -99.75   26
 38  ω    -86.00 -40.00   1.00   19.64    --  -82.50 125.00 -60.00   46
 39  ω    -67.00  22.00   1.00    4.91    --    0.58 -57.00  60.00   89
 40  ω    -85.00 -58.00   1.00   19.64    --  -82.50 -73.00  96.01   27
 41  ω    -83.00 -58.00   1.00   19.64    --  -82.50 -67.00 122.59   25
 42  ω   -102.00 -56.00   1.00   19.64    --  -82.50 -75.00   4.07   46
 43  ω   -142.00 -49.00   1.00   19.64    --  -74.00 -71.00 174.57   93
 44  ω   -142.00 -48.00   1.00   19.64    --  -74.00 -72.00 133.24   94
 45  ω   -147.00 -53.00   1.00   19.64    --  -78.00 -69.00  52.24   94
 46  ω   -147.00 -53.00   1.00   19.64    --  -78.00 -69.00 -75.33   94
 47  ω    -94.00 -56.00   1.00   19.64    --  -82.50 -77.00-180.00   38
 48  ω   -146.00 -53.00   1.00   19.64    --  -78.00 -70.00 -27.84   93
 49  ω   -147.00 -51.00   1.00   19.64    --  -78.00 -76.00 -48.26   96
 50  ω   -151.00 -55.00   1.00   19.64    --  -82.50 -77.00-134.33   96
 51  ω   -151.00 -56.00   1.00   19.64    --  -82.50 -76.00  36.44   95
 52  ω   -151.00 -55.00   1.00   19.64    --  -82.50 -77.00-150.00   96
 53  ω   -151.00 -55.00   1.00   19.64    --  -82.50 -77.00 -90.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0623437000
_diffrn_orient_matrix_UB_12      -0.0026975000
_diffrn_orient_matrix_UB_13      0.1730831000
_diffrn_orient_matrix_UB_21      -0.1950657000
_diffrn_orient_matrix_UB_22      -0.0597755000
_diffrn_orient_matrix_UB_23      -0.0182349000
_diffrn_orient_matrix_UB_31      0.0597107000
_diffrn_orient_matrix_UB_32      -0.1567977000
_diffrn_orient_matrix_UB_33      -0.0136604000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2247
_reflns_number_total             2515
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.067
_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)+(0.0338P)²+0.3308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0738
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13),
  C14(H14)
;
_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
S1 S 0.83304(4) 0.85293(4) 0.27848(4) 0.01456(11) Uani 1 1 d . . . . .
O1 O 0.93296(14) 0.99211(12) 0.32525(11) 0.0196(2) Uani 1 1 d . . . . .
O2 O 0.85695(14) 0.76253(12) 0.15814(11) 0.0204(2) Uani 1 1 d . . . . .
N1 N 0.84575(16) 0.70358(13) 0.68725(13) 0.0162(3) Uani 1 1 d . . . . .
N2 N 0.88351(16) 0.76621(14) 0.42812(13) 0.0151(3) Uani 1 1 d . . . . .
H2 H 0.914(2) 0.822(2) 0.510(2) 0.023 Uiso 1 1 d . U . . .
N3 N 0.54187(17) 0.95036(14) 0.32699(13) 0.0177(3) Uani 1 1 d . . . . .
C1 C 0.8355(2) 0.67300(17) 0.81725(16) 0.0193(3) Uani 1 1 d . . . . .
H1 H 0.869838 0.746820 0.896305 0.023 Uiso 1 1 calc R U . . .
C2 C 0.7760(2) 0.53601(18) 0.84443(17) 0.0217(3) Uani 1 1 d . . . . .
H2A H 0.772802 0.520246 0.938965 0.026 Uiso 1 1 calc R U . . .
C3 C 0.7232(2) 0.42680(17) 0.72929(17) 0.0207(3) Uani 1 1 d . . . . .
H3 H 0.682299 0.335648 0.744308 0.025 Uiso 1 1 calc R U . . .
C4 C 0.6822(2) 0.34434(17) 0.46338(17) 0.0210(3) Uani 1 1 d . . . . .
H4 H 0.638884 0.251699 0.472013 0.025 Uiso 1 1 calc R U . . .
C5 C 0.6992(2) 0.37705(18) 0.33136(17) 0.0233(3) Uani 1 1 d . . . . .
H5 H 0.666943 0.305482 0.250251 0.028 Uiso 1 1 calc R U . . .
C6 C 0.7644(2) 0.51655(17) 0.31428(16) 0.0206(3) Uani 1 1 d . . . . .
H6 H 0.776182 0.535344 0.223303 0.025 Uiso 1 1 calc R U . . .
C7 C 0.81053(19) 0.62459(16) 0.43198(16) 0.0153(3) Uani 1 1 d . . . . .
C8 C 0.79473(18) 0.59423(16) 0.57234(15) 0.0144(3) Uani 1 1 d . . . . .
C9 C 0.73111(19) 0.45294(16) 0.58727(16) 0.0169(3) Uani 1 1 d . . . . .
C10 C 0.59168(19) 0.88261(15) 0.21968(15) 0.0145(3) Uani 1 1 d . . . . .
C11 C 0.4751(2) 0.84012(17) 0.07264(16) 0.0188(3) Uani 1 1 d . . . . .
H11 H 0.518278 0.791697 0.003391 0.023 Uiso 1 1 calc R U . . .
C12 C 0.2900(2) 0.87292(18) 0.03245(17) 0.0209(3) Uani 1 1 d . . . . .
H12 H 0.205982 0.847884 -0.065437 0.025 Uiso 1 1 calc R U . . .
C13 C 0.2342(2) 0.94333(17) 0.14100(17) 0.0199(3) Uani 1 1 d . . . . .
H13 H 0.111501 0.966387 0.117141 0.024 Uiso 1 1 calc R U . . .
C14 C 0.3631(2) 0.97946(17) 0.28637(17) 0.0201(3) Uani 1 1 d . . . . .
H14 H 0.323328 1.025953 0.358712 0.024 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
S1 O1 1.4335(11) . ?
S1 O2 1.4313(11) . ?
S1 N2 1.6151(12) . ?
S1 C10 1.7858(14) . ?
N1 C1 1.3173(19) . ?
N1 C8 1.3641(18) . ?
N2 H2 0.850(19) . ?
N2 C7 1.4179(19) . ?
N3 C10 1.3328(19) . ?
N3 C14 1.3396(19) . ?
C1 H1 0.9300 . ?
C1 C2 1.408(2) . ?
C2 H2A 0.9300 . ?
C2 C3 1.365(2) . ?
C3 H3 0.9300 . ?
C3 C9 1.411(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.363(2) . ?
C4 C9 1.416(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.412(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.375(2) . ?
C7 C8 1.430(2) . ?
C8 C9 1.417(2) . ?
C10 C11 1.381(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.395(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(2) . ?
C14 H14 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
O1 S1 N2 106.64(6) . . ?
O1 S1 C10 107.88(7) . . ?
O2 S1 O1 118.87(6) . . ?
O2 S1 N2 109.87(7) . . ?
O2 S1 C10 106.49(6) . . ?
N2 S1 C10 106.48(6) . . ?
C1 N1 C8 117.14(13) . . ?
S1 N2 H2 113.7(13) . . ?
C7 N2 S1 124.87(10) . . ?
C7 N2 H2 115.7(12) . . ?
C10 N3 C14 116.22(12) . . ?
N1 C1 H1 117.8 . . ?
N1 C1 C2 124.34(14) . . ?
C2 C1 H1 117.8 . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 C1 118.66(14) . . ?
C3 C2 H2A 120.7 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C9 119.63(14) . . ?
C9 C3 H3 120.2 . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C9 119.30(14) . . ?
C9 C4 H4 120.3 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.86(14) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.07(14) . . ?
C7 C6 H6 120.0 . . ?
N2 C7 C8 115.90(12) . . ?
C6 C7 N2 124.38(13) . . ?
C6 C7 C8 119.64(14) . . ?
N1 C8 C7 117.74(13) . . ?
N1 C8 C9 123.04(13) . . ?
C9 C8 C7 119.21(13) . . ?
C3 C9 C4 122.90(14) . . ?
C3 C9 C8 117.19(13) . . ?
C4 C9 C8 119.90(13) . . ?
N3 C10 S1 114.15(10) . . ?
N3 C10 C11 125.61(13) . . ?
C11 C10 S1 120.21(11) . . ?
C10 C11 H11 121.4 . . ?
C10 C11 C12 117.16(14) . . ?
C12 C11 H11 121.4 . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.61(13) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.37(14) . . ?
C14 C13 H13 120.3 . . ?
N3 C14 C13 123.01(14) . . ?
N3 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?

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
S1 N2 C7 C6 32.7(2) . . . . ?
S1 N2 C7 C8 -150.55(11) . . . . ?
S1 C10 C11 C12 -176.99(11) . . . . ?
O1 S1 N2 C7 178.70(11) . . . . ?
O1 S1 C10 N3 -59.20(12) . . . . ?
O1 S1 C10 C11 119.04(12) . . . . ?
O2 S1 N2 C7 -51.23(13) . . . . ?
O2 S1 C10 N3 172.16(10) . . . . ?
O2 S1 C10 C11 -9.61(14) . . . . ?
N1 C1 C2 C3 -0.7(2) . . . . ?
N1 C8 C9 C3 -0.6(2) . . . . ?
N1 C8 C9 C4 -179.40(13) . . . . ?
N2 S1 C10 N3 54.95(12) . . . . ?
N2 S1 C10 C11 -126.82(12) . . . . ?
N2 C7 C8 N1 1.69(18) . . . . ?
N2 C7 C8 C9 -177.09(12) . . . . ?
N3 C10 C11 C12 1.0(2) . . . . ?
C1 N1 C8 C7 -178.13(13) . . . . ?
C1 N1 C8 C9 0.6(2) . . . . ?
C1 C2 C3 C9 0.6(2) . . . . ?
C2 C3 C9 C4 178.71(14) . . . . ?
C2 C3 C9 C8 0.0(2) . . . . ?
C4 C5 C6 C7 -0.9(2) . . . . ?
C5 C4 C9 C3 -177.93(15) . . . . ?
C5 C4 C9 C8 0.8(2) . . . . ?
C5 C6 C7 N2 177.58(14) . . . . ?
C5 C6 C7 C8 0.9(2) . . . . ?
C6 C7 C8 N1 178.60(13) . . . . ?
C6 C7 C8 C9 -0.2(2) . . . . ?
C7 C8 C9 C3 178.09(13) . . . . ?
C7 C8 C9 C4 -0.7(2) . . . . ?
C8 N1 C1 C2 0.1(2) . . . . ?
C9 C4 C5 C6 0.0(2) . . . . ?
C10 S1 N2 C7 63.71(13) . . . . ?
C10 N3 C14 C13 -0.5(2) . . . . ?
C10 C11 C12 C13 -0.8(2) . . . . ?
C11 C12 C13 C14 0.0(2) . . . . ?
C12 C13 C14 N3 0.7(2) . . . . ?
C14 N3 C10 S1 177.77(10) . . . . ?
C14 N3 C10 C11 -0.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.270
_oxdiff_exptl_absorpt_empirical_full_min 0.853
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone-water'
####################################################################### 
# 
# 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_coml53
_database_code_depnum_ccdc_archive 'CCDC 2125219'
loop_
_audit_author_name
_audit_author_address
'James N. McPherson'
;University of Southern Denmark
Denmark
;
_audit_update_record             
;
2021-11-30 deposited with the CCDC.	2022-03-24 downloaded from the CCDC.
;
_audit_creation_date             2021-07-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
bis(N-(quinolin-8-yl)pyridine-2-sulfonamido)cobalt(II)
_chemical_formula_moiety         'C28 H20 Co N6 O4 S2'
_chemical_formula_sum            'C28 H20 Co N6 O4 S2'
_chemical_formula_weight         627.55
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C28H20CoN6S2O4
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'
O O 0.0492 0.0322 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.0826(5)
_cell_length_b                   9.4773(3)
_cell_length_c                   15.0534(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.842(5)
_cell_angle_gamma                90
_cell_volume                     1286.55(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11907
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.3020
_cell_measurement_theta_min      2.9460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.170
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             642
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0372
-4 -2 5 0.0429
-4 1 5 0.0317
4 -1 -5 0.0250
4 1 -5 0.0328
-5 1 -4 0.0161
-1 0 5 0.0296
5 -1 -2 0.0217
1 0 5 0.0325
-2 0 -9 0.0244
1 -6 -4 0.0651

_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.052
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0006 1.0011 0.0029 -0.1414 0.0787 0.0177
-3.9995 -2.0098 4.9948 0.3563 -0.2078 0.7642
-3.9977 0.9936 5.0034 -0.0679 0.0282 0.8174
3.9977 -0.9936 -5.0034 0.0679 -0.0282 -0.8174
3.9989 1.0086 -4.9976 -0.2149 0.1292 -0.7820
-4.9982 0.9947 -4.0086 -0.5307 -0.7299 0.4409
-0.9993 -0.0030 5.0045 0.1945 0.2601 0.4108
4.9977 -0.9929 -1.9985 0.2490 0.2935 -0.7783
1.0001 0.0001 5.0072 0.2751 0.4672 0.1516
-2.0001 -0.0004 -9.0133 -0.5032 -0.8616 -0.2469
0.9958 -6.0040 -4.0206 0.7008 -0.6594 -0.4611

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36027
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.011
_diffrn_reflns_theta_min         2.957
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2923
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  72.00   1.00    3.70    --   -0.98  19.00  30.00   94
  2  ω    -15.00  67.00   1.00    3.70    --    0.98  38.00-120.00   82
  3  ω    -20.00  69.00   1.00    3.70    --    0.98  57.00 -90.00   89
  4  ω    -15.00  67.00   1.00    3.70    --    0.98  38.00 120.00   82
  5  ω     78.00 168.00   1.00   14.79    --  100.40  61.00  90.00   90
  6  ω    105.00 144.00   1.00   14.79    --  100.40  77.00 150.00   39
  7  ω     96.00 144.00   1.00   14.79    --  100.40 125.00  30.00   48
  8  ω     81.00 165.00   1.00   14.79    --  100.40  61.00   0.00   84
  9  ω     88.00 165.00   1.00   14.79    --  100.40  77.00-120.00   77
 10  ω     82.00 159.00   1.00   14.79    --  100.40  77.00 -90.00   77
 11  ω     76.00 154.00   1.00   14.79    --  100.40  77.00 -59.00   78
 12  ω     75.00 169.00   1.00   14.79    --  100.40  77.00-150.00   94
 13  ω     77.00 146.00   1.00   14.79    --  100.40  77.00  30.00   69
 14  ω     76.00 103.00   1.00   14.79    --  100.40  77.00 150.00   27
 15  ω     73.00 160.00   1.00   14.79    --  100.40  77.00 120.00   87
 16  ω     39.00  65.00   1.00   14.79    --  100.40 -61.00  90.00   26
 17  ω     40.00  86.00   1.00   14.79    --  100.40 -94.00 150.00   46
 18  ω     69.00 112.00   1.00   14.79    --  100.40-125.00 120.00   43
 19  ω     48.00 112.00   1.00   14.79    --  100.40-125.00  30.00   64
 20  ω     34.00  95.00   1.00   14.79    --  100.40-125.00  60.00   61
 21  ω     39.00 112.00   1.00   14.79    --  100.40-125.00 -30.00   73
 22  ω     85.00 112.00   1.00   14.79    --  100.40-125.00-150.00   27
 23  ω     34.00  64.00   1.00   14.79    --  100.40-125.00-150.00   30
 24  ω     28.00  97.00   1.00   14.79    --  100.40 -94.00-150.00   69
 25  ω     35.00  67.00   1.00   14.79    --  100.40 -61.00-150.00   32
 26  ω     35.00  66.00   1.00   14.79    --  100.40 -61.00 -60.00   31
 27  ω     29.00  56.00   1.00   14.79    --  100.40 -94.00  60.00   27
 28  ω    -70.00  26.00   1.00    3.70    --   -0.98 -77.00 120.00   96
 29  ω     75.00 166.00   1.00   14.79    --  100.40  77.00-180.00   91
 30  ω    -67.00  15.00   1.00    3.70    --   -0.98 -38.00 -90.00   82
 31  ω    -85.00 -57.00   1.00   14.79    --  -82.50 -71.00-179.12   28
 32  ω    -82.00 -55.00   1.00   14.79    --  -82.50 -77.00-180.00   27
 33  ω    -82.00 -55.00   1.00   14.79    --  -82.50 -77.00-142.21   27
 34  ω    -82.00 -55.00   1.00   14.79    --  -82.50 -77.00 -90.00   27
 35  ω    -85.00 -60.00   1.00   14.79    --  -82.50 -61.00 -60.00   25
 36  ω    -88.00 -59.00   1.00   14.79    --  -82.50 -63.00 -11.14   29
 37  ω    -87.00 -60.00   1.00   14.79    --  -82.50 -61.00  30.00   27
 38  ω    -89.00 -62.00   1.00   14.79    --  -82.50 -54.00  68.91   27
 39  ω    -84.00 -57.00   1.00   14.79    --  -82.50 -72.00 124.98   27
 40  ω    -82.00 -55.00   1.00   14.79    --  -82.50 -79.00 152.26   27
 41  ω    -83.00 -55.00   1.00   14.79    --  -82.50 -77.00 120.00   28
 42  ω    -85.00 -57.00   1.00   14.79    --  -82.50 -70.00  57.64   28
 43  ω    -85.00 -60.00   1.00   14.79    --  -82.50 -61.00  15.92   25
 44  ω    -82.00 -55.00   1.00   14.79    --  -82.50 -77.00   0.00   27
 45  ω    -83.00 -55.00   1.00   14.79    --  -82.50 -77.00 -60.00   28
 46  ω    -82.00 -55.00   1.00   14.79    --  -82.50 -78.00 -96.21   27
 47  ω    -89.00 -62.00   1.00   14.79    --  -82.50 -54.00 -88.17   27
 48  ω    -83.00 -55.00   1.00   14.79    --  -82.50 -77.00 -30.00   28
 49  ω    -84.00 -57.00   1.00   14.79    --  -82.50 -71.00 -24.00   27
 50  ω    -94.00 -60.00   1.00   14.79    --  -82.50 -61.00  60.00   34
 51  ω    -89.00 -61.00   1.00   14.79    --  -82.50 -59.00 127.17   28
 52  ω   -143.00 -54.00   1.00   14.79    --  -82.50 -80.00  92.01   89
 53  ω   -151.00 -57.00   1.00   14.79    --  -82.50 -70.00-121.18   94
 54  ω   -100.00 -60.00   1.00   14.79    --  -82.50 -61.00-180.00   40
 55  ω   -151.00 -55.00   1.00   14.79    --  -82.50 -77.00-120.00   96
 56  ω   -150.00 -61.00   1.00   14.79    --  -82.50 -58.00-103.97   89
 57  ω   -151.00 -55.00   1.00   14.79    --  -82.50 -77.00  30.00   96
 58  ω   -152.00 -58.00   1.00   14.79    --  -82.50 -69.00 156.97   94
 59  ω   -152.00 -56.00   1.00   14.79    --  -82.50 -75.00  47.62   96
 60  ω   -151.00 -57.00   1.00   14.79    --  -82.50 -71.00  91.05   94
 61  ω   -152.00 -55.00   1.00   14.79    --  -82.50 -79.00 174.34   97
 62  ω   -152.00 -55.00   1.00   14.79    --  -82.50 -78.00  25.41   97
 63  ω   -151.00 -61.00   1.00   14.79    --  -82.50 -57.00-169.27   90
 64  ω    -87.00 -15.00   1.00   14.79    --  -82.50 125.00-120.00   72
 65  ω    -86.00 -42.00   1.00   14.79    --  -82.50 125.00  30.00   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0404744000
_diffrn_orient_matrix_UB_12      -0.1413870000
_diffrn_orient_matrix_UB_13      0.0468536000
_diffrn_orient_matrix_UB_21      0.1033486000
_diffrn_orient_matrix_UB_22      0.0783160000
_diffrn_orient_matrix_UB_23      0.0726561000
_diffrn_orient_matrix_UB_31      -0.1297646000
_diffrn_orient_matrix_UB_32      0.0176403000
_diffrn_orient_matrix_UB_33      0.0561912000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.855
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.950
_reflns_number_gt                4804
_reflns_number_total             5125
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.722
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 
;
 Flack x determined using 1881 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         5125
_refine_ls_number_restraints     514
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0678
_refine_ls_restrained_S_all      1.038
_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)+(0.0359P)²+5.3635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1528
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Co1-N2 \\sim Co1-N5 \\sim Co1-N7
 with sigma of 0.02
 N2-C7 \\sim N5-C21 \\sim N7-C32
 with sigma of 0.02
 N2-S1 \\sim N5-S2 \\sim N7-S3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 1A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H23)=Sof(S3)=Sof(O5)=Sof(O6)=Sof(N7)=Sof(C32)=Sof(C31)=Sof(H31)=Sof(C30)=
 Sof(H30)=Sof(C29)=Sof(H29)=1-FVAR(1)
 Sof(S2)=Sof(O3)=Sof(O4)=Sof(N5)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=
 Sof(H20)=Sof(C21)=Sof(H25)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C23(H23), C18(H18), C19(H19), C20(H20),
  C31(H31), C30(H30), C29(H29), C25(H25), C28(H28), C27(H27), C26(H26)
6.b Naphthalene refined as free rotating group:
 C32(C31,C30,C29,C25,C24,N6,C28,C27,C26)
;
_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 0.33279(15) 0.52309(14) 0.75587(8) 0.0302(3) Uani 1 1 d D . . . .
S1 S 0.3549(2) 0.3330(2) 0.93255(13) 0.0300(4) Uani 1 1 d D . . . .
O1 O 0.2284(8) 0.2519(7) 0.9521(5) 0.0487(18) Uani 1 1 d . . . . .
O2 O 0.4730(7) 0.3402(7) 1.0047(4) 0.0427(15) Uani 1 1 d . . . . .
N1 N 0.2471(8) 0.7183(7) 0.7996(5) 0.0339(15) Uani 1 1 d . . . . .
N2 N 0.3099(8) 0.4796(7) 0.8880(4) 0.0331(15) Uani 1 1 d D . . . .
N3 N 0.4207(8) 0.3115(7) 0.7628(5) 0.0327(15) Uani 1 1 d . . . . .
N4 N 0.1147(8) 0.4594(7) 0.6997(5) 0.0325(15) Uani 1 1 d . . . . .
C1 C 0.2222(11) 0.8364(10) 0.7536(7) 0.041(2) Uani 1 1 d . . . . .
H1 H 0.243338 0.838545 0.694643 0.049 Uiso 1 1 calc R U . . .
C2 C 0.1658(11) 0.9578(9) 0.7892(7) 0.045(2) Uani 1 1 d . . . . .
H2 H 0.149627 1.038652 0.754446 0.054 Uiso 1 1 calc R U . . .
C3 C 0.1345(11) 0.9569(9) 0.8757(8) 0.044(2) Uani 1 1 d . . . . .
H3 H 0.097844 1.037738 0.900465 0.053 Uiso 1 1 calc R U . . .
C4 C 0.1277(10) 0.8212(11) 1.0166(7) 0.042(2) Uani 1 1 d . . . . .
H4 H 0.092895 0.899329 1.045102 0.051 Uiso 1 1 calc R U . . .
C5 C 0.1489(11) 0.6965(11) 1.0613(7) 0.043(2) Uani 1 1 d . . . . .
H5 H 0.124087 0.689383 1.119312 0.052 Uiso 1 1 calc R U . . .
C6 C 0.2083(9) 0.5774(10) 1.0209(6) 0.0348(18) Uani 1 1 d . . . . .
H6 H 0.222686 0.493400 1.052634 0.042 Uiso 1 1 calc R U . . .
C7 C 0.2448(9) 0.5858(9) 0.9348(6) 0.0320(17) Uani 1 1 d D . . . .
C8 C 0.2168(9) 0.7138(9) 0.8865(6) 0.0319(17) Uani 1 1 d . . . . .
C9 C 0.1580(10) 0.8322(10) 0.9279(6) 0.0382(18) Uani 1 1 d . . . . .
C10 C 0.4252(9) 0.2470(8) 0.8421(6) 0.0285(16) Uani 1 1 d . . . . .
C11 C 0.4788(10) 0.1107(9) 0.8557(6) 0.0337(18) Uani 1 1 d . . . . .
H11 H 0.480352 0.067259 0.911210 0.040 Uiso 1 1 calc R U . . .
C12 C 0.5303(10) 0.0402(10) 0.7839(5) 0.0360(19) Uani 1 1 d . . . . .
H12 H 0.569035 -0.050424 0.791298 0.043 Uiso 1 1 calc R U . . .
C13 C 0.5232(11) 0.1052(10) 0.7034(6) 0.042(2) Uani 1 1 d . . . . .
H13 H 0.554275 0.058512 0.654565 0.050 Uiso 1 1 calc R U . . .
C14 C 0.4687(12) 0.2433(10) 0.6943(7) 0.046(2) Uani 1 1 d . . . . .
H14 H 0.465842 0.288374 0.639242 0.055 Uiso 1 1 calc R U . . .
C15 C 0.0108(10) 0.3999(9) 0.7427(6) 0.0352(18) Uani 1 1 d . . . . .
H15 H 0.035897 0.371514 0.801671 0.042 Uiso 1 1 calc R U . . .
C16 C -0.1318(11) 0.3787(9) 0.7035(6) 0.0383(19) Uani 1 1 d . . . . .
H16 H -0.200999 0.336412 0.735784 0.046 Uiso 1 1 calc R U . . .
C17 C -0.1720(11) 0.4200(9) 0.6166(7) 0.040(2) Uani 1 1 d . . . . .
H17 H -0.268639 0.407253 0.589521 0.048 Uiso 1 1 calc R U . . .
C22 C 0.0771(10) 0.4993(9) 0.6132(6) 0.0355(18) Uani 1 1 d . . . . .
C23 C -0.0653(11) 0.4812(9) 0.5699(6) 0.0382(19) Uani 1 1 d . . . . .
H23 H -0.088848 0.509427 0.510728 0.046 Uiso 0.406(7) 1 calc R U P A 2
S2 S 0.4521(5) 0.6670(4) 0.5839(3) 0.0345(10) Uani 0.594(7) 1 d D U P A 1
O3 O 0.4111(14) 0.8118(10) 0.5643(7) 0.046(3) Uani 0.594(7) 1 d . . P A 1
O4 O 0.5273(13) 0.5990(15) 0.5171(7) 0.049(3) Uani 0.594(7) 1 d . . P A 1
N5 N 0.328(2) 0.570(4) 0.6204(10) 0.029(2) Uani 0.594(7) 1 d D U P A 1
C18 C -0.1043(18) 0.5312(19) 0.4806(10) 0.043(3) Uani 0.594(7) 1 d . . P A 1
H18 H -0.200287 0.521125 0.452063 0.051 Uiso 0.594(7) 1 calc R U P A 1
C19 C 0.0034(19) 0.5944(19) 0.4384(11) 0.047(4) Uani 0.594(7) 1 d . . P A 1
H19 H -0.019381 0.627752 0.380322 0.056 Uiso 0.594(7) 1 calc R U P A 1
C20 C 0.151(2) 0.6097(17) 0.4829(10) 0.042(4) Uani 0.594(7) 1 d . . P A 1
H20 H 0.225192 0.647889 0.452507 0.050 Uiso 0.594(7) 1 calc R U P A 1
C21 C 0.184(2) 0.567(3) 0.5724(17) 0.038(3) Uani 0.594(7) 1 d D U P A 1
S3 S 0.2214(9) 0.5711(11) 0.5533(5) 0.0366(18) Uani 0.406(7) 1 d D U P A 2
O5 O 0.236(2) 0.487(2) 0.4775(11) 0.064(5) Uani 0.406(7) 1 d . . P A 2
O6 O 0.168(2) 0.711(2) 0.5317(15) 0.064(6) Uani 0.406(7) 1 d . . P A 2
N7 N 0.359(3) 0.583(6) 0.6269(14) 0.032(3) Uani 0.406(7) 1 d D U P A 2
C32 C 0.4884(7) 0.6583(8) 0.6090(3) 0.032(3) Uani 0.406(7) 1 d DG U P A 2
C31 C 0.5251(10) 0.7166(11) 0.5298(3) 0.053(6) Uani 0.406(7) 1 d G . P A 2
H31 H 0.458638 0.711179 0.477948 0.064 Uiso 0.406(7) 1 calc R U P A 2
C30 C 0.6612(11) 0.7830(11) 0.5282(4) 0.063(7) Uani 0.406(7) 1 d G . P A 2
H30 H 0.685802 0.822003 0.475175 0.076 Uiso 0.406(7) 1 calc R U P A 2
C29 C 0.7607(9) 0.7911(8) 0.6057(4) 0.052(5) Uani 0.406(7) 1 d G . P A 2
H29 H 0.851714 0.835535 0.604578 0.063 Uiso 0.406(7) 1 calc R U P A 2
C25 C 0.7240(5) 0.7328(5) 0.6849(3) 0.047(2) Uani 1 1 d G . . . .
H25 H 0.748511 0.771820 0.631898 0.056 Uiso 0.594(7) 1 calc R U P A 1
C24 C 0.5879(5) 0.6664(5) 0.6865(3) 0.0341(17) Uani 1 1 d G . . . .
N6 N 0.5511(5) 0.6081(5) 0.7657(3) 0.0371(16) Uani 1 1 d G . . . .
C28 C 0.6506(6) 0.6162(6) 0.8433(3) 0.044(2) Uani 1 1 d G . . . .
H28 H 0.625996 0.577231 0.896249 0.052 Uiso 1 1 calc R U . . .
C27 C 0.7867(5) 0.6826(7) 0.8416(3) 0.050(2) Uani 1 1 d G . . . .
H27 H 0.853161 0.688053 0.893480 0.060 Uiso 1 1 calc R U . . .
C26 C 0.8234(5) 0.7409(7) 0.7624(4) 0.049(2) Uani 1 1 d G . . . .
H26 H 0.914419 0.785348 0.761306 0.059 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 2.141(7) . ?
Co1 N2 2.066(7) . ?
Co1 N3 2.156(7) . ?
Co1 N4 2.145(8) . ?
Co1 N5 2.082(12) . ?
Co1 N7 2.063(16) . ?
Co1 N6 2.130(4) . ?
S1 O1 1.441(7) . ?
S1 O2 1.435(6) . ?
S1 N2 1.575(7) . ?
S1 C10 1.770(8) . ?
N1 C1 1.321(12) . ?
N1 C8 1.370(11) . ?
N2 C7 1.400(10) . ?
N3 C10 1.338(10) . ?
N3 C14 1.334(11) . ?
N4 C15 1.331(11) . ?
N4 C22 1.360(10) . ?
C1 H1 0.9300 . ?
C1 C2 1.393(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.366(15) . ?
C3 H3 0.9300 . ?
C3 C9 1.421(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.362(15) . ?
C4 C9 1.399(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.419(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.378(12) . ?
C7 C8 1.421(12) . ?
C8 C9 1.418(12) . ?
C10 C11 1.387(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.398(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.354(13) . ?
C13 H13 0.9300 . ?
C13 C14 1.400(13) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.372(13) . ?
C16 H16 0.9300 . ?
C16 C17 1.373(13) . ?
C17 H17 0.9300 . ?
C17 C23 1.390(13) . ?
C22 C23 1.388(13) . ?
C22 C21 1.37(2) . ?
C22 S3 1.811(11) . ?
C23 H23 0.9300 . ?
C23 C18 1.429(17) . ?
S2 O3 1.443(11) . ?
S2 O4 1.434(12) . ?
S2 N5 1.603(13) . ?
S2 C24 1.859(6) . ?
N5 C21 1.41(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.37(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.43(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.40(3) . ?
S3 O5 1.41(2) . ?
S3 O6 1.440(19) . ?
S3 N7 1.571(18) . ?
N7 C32 1.431(19) . ?
C32 C31 1.3900 . ?
C32 C24 1.3900 . ?
C31 H31 0.9300 . ?
C31 C30 1.3900 . ?
C30 H30 0.9300 . ?
C30 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C24 1.3900 . ?
C25 C26 1.3900 . ?
C24 N6 1.3900 . ?
N6 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C26 1.3900 . ?
C26 H26 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 N3 159.2(3) . . ?
N1 Co1 N4 90.7(3) . . ?
N2 Co1 N1 78.2(3) . . ?
N2 Co1 N3 81.2(3) . . ?
N2 Co1 N4 97.4(3) . . ?
N2 Co1 N5 173.0(7) . . ?
N2 Co1 N6 102.0(3) . . ?
N4 Co1 N3 94.4(3) . . ?
N5 Co1 N1 98.6(11) . . ?
N5 Co1 N3 102.2(11) . . ?
N5 Co1 N4 76.3(4) . . ?
N5 Co1 N6 84.2(4) . . ?
N7 Co1 N1 98.0(17) . . ?
N7 Co1 N2 175.5(15) . . ?
N7 Co1 N3 102.5(17) . . ?
N7 Co1 N4 84.9(6) . . ?
N7 Co1 N6 75.6(6) . . ?
N6 Co1 N1 91.2(2) . . ?
N6 Co1 N3 90.7(2) . . ?
N6 Co1 N4 160.5(2) . . ?
O1 S1 N2 112.6(4) . . ?
O1 S1 C10 106.3(4) . . ?
O2 S1 O1 114.4(5) . . ?
O2 S1 N2 114.4(4) . . ?
O2 S1 C10 107.4(4) . . ?
N2 S1 C10 100.2(4) . . ?
C1 N1 Co1 128.1(6) . . ?
C1 N1 C8 119.1(8) . . ?
C8 N1 Co1 112.9(5) . . ?
S1 N2 Co1 122.4(4) . . ?
C7 N2 Co1 115.9(5) . . ?
C7 N2 S1 121.6(6) . . ?
C10 N3 Co1 116.1(5) . . ?
C14 N3 Co1 124.5(6) . . ?
C14 N3 C10 119.3(7) . . ?
C15 N4 Co1 127.1(6) . . ?
C15 N4 C22 118.1(8) . . ?
C22 N4 Co1 114.5(6) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.1(9) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(9) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C9 119.8(8) . . ?
C9 C3 H3 120.1 . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C9 120.3(9) . . ?
C9 C4 H4 119.9 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.1(9) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(9) . . ?
C7 C6 H6 119.9 . . ?
N2 C7 C8 114.7(7) . . ?
C6 C7 N2 126.5(8) . . ?
C6 C7 C8 118.8(8) . . ?
N1 C8 C7 118.1(7) . . ?
N1 C8 C9 121.6(8) . . ?
C9 C8 C7 120.3(8) . . ?
C4 C9 C3 123.7(9) . . ?
C4 C9 C8 119.2(9) . . ?
C8 C9 C3 117.1(9) . . ?
N3 C10 S1 120.0(6) . . ?
N3 C10 C11 122.0(8) . . ?
C11 C10 S1 117.9(6) . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.3(8) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(8) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.4(9) . . ?
C14 C13 H13 120.3 . . ?
N3 C14 C13 121.5(9) . . ?
N3 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
N4 C15 H15 118.6 . . ?
N4 C15 C16 122.7(9) . . ?
C16 C15 H15 118.6 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(9) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C23 118.6(9) . . ?
C23 C17 H17 120.7 . . ?
N4 C22 C23 122.0(8) . . ?
N4 C22 C21 116.7(12) . . ?
N4 C22 S3 117.9(7) . . ?
C23 C22 S3 120.1(7) . . ?
C21 C22 C23 121.2(12) . . ?
C17 C23 H23 120.6 . . ?
C17 C23 C18 120.3(10) . . ?
C22 C23 C17 118.7(9) . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C18 120.9(10) . . ?
O3 S2 N5 116.1(15) . . ?
O3 S2 C24 107.6(5) . . ?
O4 S2 O3 114.7(8) . . ?
O4 S2 N5 113.4(14) . . ?
O4 S2 C24 104.9(6) . . ?
N5 S2 C24 97.9(6) . . ?
S2 N5 Co1 121.7(8) . . ?
C21 N5 Co1 114.1(14) . . ?
C21 N5 S2 118.7(15) . . ?
C23 C18 H18 120.9 . . ?
C19 C18 C23 118.1(14) . . ?
C19 C18 H18 120.9 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(15) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 119.9(17) . . ?
C21 C20 H20 120.0 . . ?
C22 C21 N5 116.1(18) . . ?
C22 C21 C20 119.0(18) . . ?
C20 C21 N5 124.3(18) . . ?
O5 S3 C22 109.7(10) . . ?
O5 S3 O6 113.7(14) . . ?
O5 S3 N7 118(2) . . ?
O6 S3 C22 102.4(10) . . ?
O6 S3 N7 108(2) . . ?
N7 S3 C22 103.7(8) . . ?
S3 N7 Co1 118.3(11) . . ?
C32 N7 Co1 120.2(12) . . ?
C32 N7 S3 120.3(12) . . ?
C31 C32 N7 130.3(7) . . ?
C31 C32 C24 120.0 . . ?
C24 C32 N7 109.7(7) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C25 120.0 . . ?
C25 C29 H29 120.0 . . ?
C29 C25 C24 120.0 . . ?
C29 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C24 S2 119.1(3) . . ?
C25 C24 C32 120.0 . . ?
N6 C24 S2 120.7(3) . . ?
N6 C24 C32 120.0 . . ?
N6 C24 C25 120.0 . . ?
C24 N6 Co1 114.0(2) . . ?
C24 N6 C28 120.0 . . ?
C28 N6 Co1 125.9(2) . . ?
N6 C28 H28 120.0 . . ?
C27 C28 N6 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 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 -180.0(7) . . . . ?
Co1 N1 C8 C7 0.0(9) . . . . ?
Co1 N1 C8 C9 -179.4(6) . . . . ?
Co1 N2 C7 C6 175.0(7) . . . . ?
Co1 N2 C7 C8 -5.7(9) . . . . ?
Co1 N3 C10 S1 2.4(9) . . . . ?
Co1 N3 C10 C11 179.8(6) . . . . ?
Co1 N3 C14 C13 -179.4(8) . . . . ?
Co1 N4 C15 C16 171.7(6) . . . . ?
Co1 N4 C22 C23 -172.5(7) . . . . ?
Co1 N4 C22 C21 3.4(18) . . . . ?
Co1 N4 C22 S3 10.2(9) . . . . ?
Co1 N5 C21 C22 -17(4) . . . . ?
Co1 N5 C21 C20 173(2) . . . . ?
Co1 N7 C32 C31 -175.3(13) . . . . ?
Co1 N7 C32 C24 6(4) . . . . ?
Co1 N6 C28 C27 -175.9(4) . . . . ?
S1 N2 C7 C6 -1.9(12) . . . . ?
S1 N2 C7 C8 177.4(6) . . . . ?
S1 C10 C11 C12 178.0(7) . . . . ?
O1 S1 N2 Co1 -110.3(5) . . . . ?
O1 S1 N2 C7 66.4(8) . . . . ?
O1 S1 C10 N3 114.5(7) . . . . ?
O1 S1 C10 C11 -63.1(8) . . . . ?
O2 S1 N2 Co1 116.8(5) . . . . ?
O2 S1 N2 C7 -66.5(8) . . . . ?
O2 S1 C10 N3 -122.6(7) . . . . ?
O2 S1 C10 C11 59.8(8) . . . . ?
N1 C1 C2 C3 0.2(15) . . . . ?
N1 C8 C9 C3 -1.3(13) . . . . ?
N1 C8 C9 C4 179.3(8) . . . . ?
N2 S1 C10 N3 -2.9(8) . . . . ?
N2 S1 C10 C11 179.5(7) . . . . ?
N2 C7 C8 N1 3.7(11) . . . . ?
N2 C7 C8 C9 -176.9(8) . . . . ?
N3 C10 C11 C12 0.5(13) . . . . ?
N4 C15 C16 C17 -0.2(13) . . . . ?
N4 C22 C23 C17 -0.2(13) . . . . ?
N4 C22 C23 C18 176.4(11) . . . . ?
N4 C22 C21 N5 8(3) . . . . ?
N4 C22 C21 C20 179.6(18) . . . . ?
N4 C22 S3 O5 120.5(12) . . . . ?
N4 C22 S3 O6 -118.5(12) . . . . ?
N4 C22 S3 N7 -6(3) . . . . ?
C1 N1 C8 C7 -179.9(8) . . . . ?
C1 N1 C8 C9 0.7(12) . . . . ?
C1 C2 C3 C9 -0.8(15) . . . . ?
C2 C3 C9 C4 -179.4(9) . . . . ?
C2 C3 C9 C8 1.3(14) . . . . ?
C4 C5 C6 C7 -0.4(14) . . . . ?
C5 C4 C9 C3 178.0(9) . . . . ?
C5 C4 C9 C8 -2.6(13) . . . . ?
C5 C6 C7 N2 177.0(8) . . . . ?
C5 C6 C7 C8 -2.3(13) . . . . ?
C6 C7 C8 N1 -176.9(8) . . . . ?
C6 C7 C8 C9 2.5(12) . . . . ?
C7 C8 C9 C3 179.3(8) . . . . ?
C7 C8 C9 C4 -0.1(13) . . . . ?
C8 N1 C1 C2 -0.2(14) . . . . ?
C9 C4 C5 C6 2.9(14) . . . . ?
C10 S1 N2 Co1 2.3(6) . . . . ?
C10 S1 N2 C7 179.0(7) . . . . ?
C10 N3 C14 C13 0.3(15) . . . . ?
C10 C11 C12 C13 -1.5(13) . . . . ?
C11 C12 C13 C14 1.9(15) . . . . ?
C12 C13 C14 N3 -1.3(16) . . . . ?
C14 N3 C10 S1 -177.4(8) . . . . ?
C14 N3 C10 C11 0.1(13) . . . . ?
C15 N4 C22 C23 0.7(12) . . . . ?
C15 N4 C22 C21 176.7(16) . . . . ?
C15 N4 C22 S3 -176.6(7) . . . . ?
C15 C16 C17 C23 0.8(13) . . . . ?
C16 C17 C23 C22 -0.6(13) . . . . ?
C16 C17 C23 C18 -177.2(11) . . . . ?
C17 C23 C18 C19 178.1(14) . . . . ?
C22 N4 C15 C16 -0.6(12) . . . . ?
C22 C23 C18 C19 2(2) . . . . ?
C22 S3 N7 Co1 -1(4) . . . . ?
C22 S3 N7 C32 -169(4) . . . . ?
C23 C22 C21 N5 -176(2) . . . . ?
C23 C22 C21 C20 -4(3) . . . . ?
C23 C22 S3 O5 -56.9(13) . . . . ?
C23 C22 S3 O6 64.0(13) . . . . ?
C23 C22 S3 N7 177(2) . . . . ?
C23 C18 C19 C20 0(3) . . . . ?
S2 N5 C21 C22 -171(2) . . . . ?
S2 N5 C21 C20 19(5) . . . . ?
S2 C24 N6 Co1 0.3(4) . . . . ?
S2 C24 N6 C28 -176.1(4) . . . . ?
O3 S2 N5 Co1 -101(2) . . . . ?
O3 S2 N5 C21 51(3) . . . . ?
O3 S2 C24 C25 -63.4(7) . . . . ?
O3 S2 C24 N6 112.7(6) . . . . ?
O4 S2 N5 Co1 122.9(19) . . . . ?
O4 S2 N5 C21 -85(3) . . . . ?
O4 S2 C24 C25 59.1(7) . . . . ?
O4 S2 C24 N6 -124.8(6) . . . . ?
N5 S2 C24 C25 176.0(14) . . . . ?
N5 S2 C24 N6 -7.9(15) . . . . ?
C18 C19 C20 C21 -4(3) . . . . ?
C19 C20 C21 C22 6(4) . . . . ?
C19 C20 C21 N5 176(3) . . . . ?
C21 C22 C23 C17 -175.9(17) . . . . ?
C21 C22 C23 C18 1(2) . . . . ?
S3 C22 C23 C17 177.1(8) . . . . ?
S3 N7 C32 C31 -8(6) . . . . ?
S3 N7 C32 C24 174(3) . . . . ?
O5 S3 N7 Co1 -123(3) . . . . ?
O5 S3 N7 C32 70(5) . . . . ?
O6 S3 N7 Co1 107(3) . . . . ?
O6 S3 N7 C32 -61(5) . . . . ?
N7 C32 C31 C30 -178(3) . . . . ?
N7 C32 C24 C25 179(3) . . . . ?
N7 C32 C24 N6 -1(3) . . . . ?
C32 C31 C30 C29 0.0 . . . . ?
C32 C24 N6 Co1 -3.7(3) . . . . ?
C32 C24 N6 C28 180.0 . . . . ?
C31 C32 C24 C25 0.0 . . . . ?
C31 C32 C24 N6 180.0 . . . . ?
C31 C30 C29 C25 0.0 . . . . ?
C30 C29 C25 C24 0.0 . . . . ?
C30 C29 C25 C26 180.0 . . . . ?
C29 C25 C24 C32 0.0 . . . . ?
C29 C25 C24 N6 180.0 . . . . ?
C29 C25 C26 C27 180.0 . . . . ?
C25 C24 N6 Co1 176.3(3) . . . . ?
C25 C24 N6 C28 0.0 . . . . ?
C24 S2 N5 Co1 13(2) . . . . ?
C24 S2 N5 C21 165(3) . . . . ?
C24 C32 C31 C30 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C24 N6 C28 C27 0.0 . . . . ?
N6 C28 C27 C26 0.0 . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C26 C25 C24 S2 176.1(4) . . . . ?
C26 C25 C24 C32 180.0 . . . . ?
C26 C25 C24 N6 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.517
_oxdiff_exptl_absorpt_empirical_full_min 0.725

# start Validation Reply Form
_vrf_PLAT906_coml53              
;
PROBLEM: Large K Value in the Analysis of Variance ......      2.010 Check 
RESPONSE: This is primarily caused by variance at high angle, and could be
improved by truncating the data at 0.83 A - however due to the already low
data : parameter ratio, we have chosen to include the high angle data.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_znml53
_database_code_depnum_ccdc_archive 'CCDC 2125217'
loop_
_audit_author_name
_audit_author_address
'James N. McPherson'
;University of Southern Denmark
Denmark
;
_audit_update_record             
;
2021-11-30 deposited with the CCDC.	2022-03-24 downloaded from the CCDC.
;
_audit_creation_date             2021-07-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            Zn(psq)2
_chemical_name_systematic        
bis(N-(quinolin-8-yl)pyridine-2-sulfonamido)zinc
_chemical_formula_moiety         'C28 H20 N6 O4 S2 Zn, 0.404(C2 H3 N)'
_chemical_formula_sum            'C28.81 H21.21 N6.40 O4 S2 Zn'
_chemical_formula_weight         650.55
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H20 Zn S2 O4 N6'
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'
O O 0.0492 0.0322 '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'
Zn Zn -1.5491 0.6778 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.8155(2)
_cell_length_b                   13.9211(3)
_cell_length_c                   23.9805(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2942.92(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12547
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.3190
_cell_measurement_theta_min      3.6610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.876
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1331
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 2 -5 0.0200
0 -2 5 0.0085
-1 0 0 0.0586
1 0 0 0.0974
0 1 1 0.0095
0 -4 -5 0.0029

_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.013
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0009 2.0020 -5.0042 0.1150 0.0229 0.3721
-0.0009 -2.0020 5.0042 -0.1150 -0.0229 -0.3721
-1.0007 0.0029 -0.0051 -0.1643 -0.0290 0.0526
1.0007 -0.0029 0.0051 0.1643 0.0290 -0.0526
0.0006 1.0015 0.9979 0.0255 -0.1251 0.0103
-0.0025 -4.0061 -4.9914 -0.0929 0.5395 0.0091

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            32902
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.687
_diffrn_reflns_theta_min         3.671
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2923
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  15.00   1.00    9.57    --   -0.75 -38.00-120.00   82
  2  ω    -15.00  67.00   1.00    9.57    --    0.75  38.00-180.00   82
  3  ω     33.00  68.00   1.00   35.00    --  100.40 -61.00-150.00   35
  4  ω     39.00 108.00   1.00   35.00    --  100.40-104.00-159.69   69
  5  ω     39.00 110.00   1.00   35.00    --  100.40-125.00-180.00   71
  6  ω     30.00 109.00   1.00   35.00    --  100.40-107.00 -50.61   79
  7  ω     82.00 107.00   1.00   35.00    --  100.40-103.00 -18.13   25
  8  ω     38.00  66.00   1.00   35.00    --  100.40 -61.00   0.00   28
  9  ω     28.00 107.00   1.00   35.00    --  100.40 -94.00  60.00   79
 10  ω     33.00 112.00   1.00   35.00    --  100.40-125.00 -90.00   79
 11  ω     31.00 107.00   1.00   35.00    --  100.40 -94.00   0.00   76
 12  ω     35.00  90.00   1.00   35.00    --  100.40   0.00   0.00   55
 13  ω     94.00 169.00   1.00   35.00    --  100.40  30.00  30.00   75
 14  ω    107.00 134.00   1.00   35.00    --  100.40 125.00 -60.00   27
 15  ω    114.00 150.00   1.00   35.00    --  100.40 125.00-150.00   36
 16  ω     27.00  87.00   1.00   35.00    --  100.40   0.00  60.00   60
 17  ω     33.00  63.00   1.00   35.00    --  100.40 -61.00  90.00   30
 18  ω     33.00  67.00   1.00   35.00    --  100.40 -61.00  30.00   34
 19  ω     30.00  63.00   1.00   35.00    --  100.40-103.00 -18.13   33
 20  ω     34.00  61.00   1.00   35.00    --  100.40 -61.00-120.00   27
 21  ω     34.00  62.00   1.00   35.00    --  100.40 -61.00-180.00   28
 22  ω    -66.00  16.00   1.00    9.57    --    0.75 -38.00   0.00   82
 23  ω    -67.00  15.00   1.00    9.57    --   -0.75 -38.00 150.00   82
 24  ω   -150.00 -60.00   1.00   35.00    --  -82.50 -61.00-150.00   90
 25  ω   -159.00  -7.00   1.00   35.00    --  -82.50   0.00-150.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1643021000
_diffrn_orient_matrix_UB_12      0.0344803000
_diffrn_orient_matrix_UB_13      -0.0091537000
_diffrn_orient_matrix_UB_21      0.0289267000
_diffrn_orient_matrix_UB_22      -0.0860827000
_diffrn_orient_matrix_UB_23      -0.0390050000
_diffrn_orient_matrix_UB_31      -0.0521145000
_diffrn_orient_matrix_UB_32      0.0603423000
_diffrn_orient_matrix_UB_33      -0.0502284000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.756
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                5634
_reflns_number_total             5954
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.09(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5954
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.123
_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)+(0.0298P)²+2.9067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0896
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.91(3)
 0.09(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid body (RIGU) restrains
 N1S, C1S, C2S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Sof(N1S)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(H1SC)=Sof(C2S)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C25(H25),
  C26(H26), C27(H27), C28(H28)
5.b Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC)
;
_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
Zn1 Zn 0.34931(7) 0.52976(4) 0.60798(2) 0.02133(14) Uani 1 1 d . . . . .
S1 S 0.52786(12) 0.72462(8) 0.57809(4) 0.0200(2) Uani 1 1 d . . . . .
S2 S 0.35604(15) 0.32521(8) 0.67182(5) 0.0273(2) Uani 1 1 d . . . . .
O1 O 0.5352(4) 0.7783(2) 0.52678(13) 0.0288(7) Uani 1 1 d . . . . .
O2 O 0.5920(4) 0.7746(2) 0.62538(13) 0.0280(7) Uani 1 1 d . . . . .
O3 O 0.2412(5) 0.2783(3) 0.70387(15) 0.0455(10) Uani 1 1 d . . . . .
O4 O 0.4852(4) 0.2641(3) 0.65807(15) 0.0390(9) Uani 1 1 d . . . . .
N1 N 0.1430(5) 0.5848(3) 0.64124(15) 0.0260(8) Uani 1 1 d . . . . .
N2 N 0.3703(4) 0.6774(3) 0.59093(15) 0.0231(8) Uani 1 1 d . . . . .
N3 N 0.5846(4) 0.5348(3) 0.58240(14) 0.0205(7) Uani 1 1 d . . . . .
N4 N 0.2714(4) 0.4850(3) 0.52691(15) 0.0225(8) Uani 1 1 d . . . . .
N5 N 0.2965(5) 0.3835(3) 0.62047(16) 0.0267(9) Uani 1 1 d . . . . .
N6 N 0.4380(4) 0.5082(3) 0.69343(15) 0.0229(8) Uani 1 1 d . . . . .
C1 C 0.0377(5) 0.5353(4) 0.66760(19) 0.0314(10) Uani 1 1 d . . . . .
H1 H 0.050492 0.469271 0.671378 0.038 Uiso 1 1 calc R U . . .
C2 C -0.0925(6) 0.5776(4) 0.6902(2) 0.0357(12) Uani 1 1 d . . . . .
H2 H -0.164186 0.540764 0.708920 0.043 Uiso 1 1 calc R U . . .
C3 C -0.1119(5) 0.6743(4) 0.6840(2) 0.0353(12) Uani 1 1 d . . . . .
H3 H -0.198105 0.703624 0.698562 0.042 Uiso 1 1 calc R U . . .
C4 C -0.0152(6) 0.8305(4) 0.6479(2) 0.0378(12) Uani 1 1 d . . . . .
H4 H -0.099734 0.863537 0.660916 0.045 Uiso 1 1 calc R U . . .
C5 C 0.0980(6) 0.8785(4) 0.6208(2) 0.0365(12) Uani 1 1 d . . . . .
H5 H 0.089274 0.944430 0.615585 0.044 Uiso 1 1 calc R U . . .
C6 C 0.2285(5) 0.8304(4) 0.6006(2) 0.0291(10) Uani 1 1 d . . . . .
H6 H 0.303321 0.864938 0.581949 0.035 Uiso 1 1 calc R U . . .
C7 C 0.2453(5) 0.7331(3) 0.60827(19) 0.0244(9) Uani 1 1 d . . . . .
C8 C -0.0027(5) 0.7302(4) 0.65586(19) 0.0296(10) Uani 1 1 d . . . . .
C9 C 0.1261(5) 0.6821(3) 0.63506(18) 0.0241(10) Uani 1 1 d . . . . .
C10 C 0.6401(5) 0.6197(3) 0.56726(16) 0.0205(8) Uani 1 1 d . . . . .
C11 C 0.7849(5) 0.6309(4) 0.54507(18) 0.0238(9) Uani 1 1 d . . . . .
H11 H 0.821270 0.691244 0.535224 0.029 Uiso 1 1 calc R U . . .
C12 C 0.8727(5) 0.5501(3) 0.53813(19) 0.0266(10) Uani 1 1 d . . . . .
H12 H 0.968940 0.555021 0.522524 0.032 Uiso 1 1 calc R U . . .
C13 C 0.8176(5) 0.4618(4) 0.5543(2) 0.0299(11) Uani 1 1 d . . . . .
H13 H 0.876503 0.406799 0.550466 0.036 Uiso 1 1 calc R U . . .
C14 C 0.6725(5) 0.4566(3) 0.57659(19) 0.0252(10) Uani 1 1 d . . . . .
H14 H 0.635030 0.397178 0.587801 0.030 Uiso 1 1 calc R U . . .
C15 C 0.2664(5) 0.5372(4) 0.48114(18) 0.0258(9) Uani 1 1 d . . . . .
H15 H 0.309871 0.598043 0.481585 0.031 Uiso 1 1 calc R U . . .
C16 C 0.1977(6) 0.5046(4) 0.4314(2) 0.0291(11) Uani 1 1 d . . . . .
H16 H 0.199106 0.542386 0.399445 0.035 Uiso 1 1 calc R U . . .
C17 C 0.1289(6) 0.4163(4) 0.4311(2) 0.0302(10) Uani 1 1 d . . . . .
H17 H 0.081289 0.394475 0.398879 0.036 Uiso 1 1 calc R U . . .
C18 C 0.0598(6) 0.2675(4) 0.4830(2) 0.0312(11) Uani 1 1 d . . . . .
H18 H 0.008485 0.242713 0.452340 0.037 Uiso 1 1 calc R U . . .
C19 C 0.0670(6) 0.2163(4) 0.5313(2) 0.0339(12) Uani 1 1 d . . . . .
H19 H 0.019884 0.156575 0.533213 0.041 Uiso 1 1 calc R U . . .
C20 C 0.1438(6) 0.2515(3) 0.5784(2) 0.0309(10) Uani 1 1 d . . . . .
H20 H 0.146023 0.214989 0.610841 0.037 Uiso 1 1 calc R U . . .
C21 C 0.2169(5) 0.3402(3) 0.57716(19) 0.0233(9) Uani 1 1 d . . . . .
C22 C 0.1302(5) 0.3583(3) 0.47954(19) 0.0251(9) Uani 1 1 d . . . . .
C23 C 0.2060(5) 0.3957(3) 0.52699(18) 0.0218(9) Uani 1 1 d . . . . .
C24 C 0.4311(5) 0.4200(4) 0.71467(19) 0.0246(10) Uani 1 1 d . . . . .
C25 C 0.4790(6) 0.3959(4) 0.7672(2) 0.0328(11) Uani 1 1 d . . . . .
H25 H 0.470351 0.333388 0.780533 0.039 Uiso 1 1 calc R U . . .
C26 C 0.5406(6) 0.4681(4) 0.7995(2) 0.0360(11) Uani 1 1 d . . . . .
H26 H 0.575100 0.454677 0.835335 0.043 Uiso 1 1 calc R U . . .
C27 C 0.5509(6) 0.5604(4) 0.7786(2) 0.0333(12) Uani 1 1 d . . . . .
H27 H 0.592817 0.609552 0.799845 0.040 Uiso 1 1 calc R U . . .
C28 C 0.4973(6) 0.5780(4) 0.7252(2) 0.0285(10) Uani 1 1 d . . . . .
H28 H 0.502653 0.640090 0.710989 0.034 Uiso 1 1 calc R U . . .
N1S N 0.874(3) 0.0709(15) 0.6875(10) 0.123(10) Uani 0.404(11) 1 d . . P . .
C1S C 0.839(2) 0.2524(13) 0.7052(8) 0.066(5) Uani 0.404(11) 1 d . . P . .
H1SA H 0.756219 0.275603 0.683072 0.098 Uiso 0.404(11) 1 calc R U P . .
H1SB H 0.930052 0.286313 0.695375 0.098 Uiso 0.404(11) 1 calc R U P . .
H1SC H 0.817261 0.262621 0.744009 0.098 Uiso 0.404(11) 1 calc R U P . .
C2S C 0.860(3) 0.1530(15) 0.6953(7) 0.070(5) Uani 0.404(11) 1 d . . P . .


_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
Zn1 N1 2.129(4) . ?
Zn1 N2 2.104(4) . ?
Zn1 N3 2.164(3) . ?
Zn1 N4 2.154(4) . ?
Zn1 N5 2.110(4) . ?
Zn1 N6 2.214(4) . ?
S1 O1 1.441(3) . ?
S1 O2 1.446(3) . ?
S1 N2 1.567(4) . ?
S1 C10 1.782(5) . ?
S2 O3 1.429(4) . ?
S2 O4 1.459(4) . ?
S2 N5 1.565(4) . ?
S2 C24 1.799(5) . ?
N1 C1 1.318(6) . ?
N1 C9 1.371(6) . ?
N2 C7 1.410(6) . ?
N3 C10 1.330(6) . ?
N3 C14 1.344(6) . ?
N4 C15 1.317(6) . ?
N4 C23 1.371(6) . ?
N5 C21 1.391(6) . ?
N6 C24 1.330(6) . ?
N6 C28 1.341(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.400(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.365(8) . ?
C3 H3 0.9300 . ?
C3 C8 1.410(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.364(8) . ?
C4 C8 1.413(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.417(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.376(7) . ?
C7 C9 1.422(7) . ?
C8 C9 1.410(6) . ?
C10 C11 1.392(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.412(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.370(7) . ?
C17 H17 0.9300 . ?
C17 C22 1.415(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.363(7) . ?
C18 C22 1.411(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.404(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.393(6) . ?
C21 C23 1.433(6) . ?
C22 C23 1.418(6) . ?
C24 C25 1.370(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.382(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.387(7) . ?
C28 H28 0.9300 . ?
N1S C2S 1.16(3) . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?
C1S C2S 1.42(3) . ?

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 Zn1 N3 156.00(15) . . ?
N1 Zn1 N4 99.77(14) . . ?
N1 Zn1 N6 90.22(14) . . ?
N2 Zn1 N1 78.25(15) . . ?
N2 Zn1 N3 80.16(14) . . ?
N2 Zn1 N4 97.77(14) . . ?
N2 Zn1 N5 171.79(15) . . ?
N2 Zn1 N6 106.34(14) . . ?
N3 Zn1 N6 85.88(13) . . ?
N4 Zn1 N3 93.40(13) . . ?
N4 Zn1 N6 155.36(14) . . ?
N5 Zn1 N1 96.05(16) . . ?
N5 Zn1 N3 106.43(15) . . ?
N5 Zn1 N4 77.21(15) . . ?
N5 Zn1 N6 79.38(14) . . ?
O1 S1 O2 113.7(2) . . ?
O1 S1 N2 115.2(2) . . ?
O1 S1 C10 106.00(19) . . ?
O2 S1 N2 113.2(2) . . ?
O2 S1 C10 106.9(2) . . ?
N2 S1 C10 100.2(2) . . ?
O3 S2 O4 114.1(2) . . ?
O3 S2 N5 115.0(2) . . ?
O3 S2 C24 106.8(2) . . ?
O4 S2 N5 112.7(2) . . ?
O4 S2 C24 105.7(2) . . ?
N5 S2 C24 101.1(2) . . ?
C1 N1 Zn1 126.4(3) . . ?
C1 N1 C9 119.5(4) . . ?
C9 N1 Zn1 114.1(3) . . ?
S1 N2 Zn1 121.7(2) . . ?
C7 N2 Zn1 114.3(3) . . ?
C7 N2 S1 121.3(3) . . ?
C10 N3 Zn1 117.3(3) . . ?
C10 N3 C14 118.7(4) . . ?
C14 N3 Zn1 123.8(3) . . ?
C15 N4 Zn1 127.1(3) . . ?
C15 N4 C23 119.2(4) . . ?
C23 N4 Zn1 113.3(3) . . ?
S2 N5 Zn1 122.6(2) . . ?
C21 N5 Zn1 115.1(3) . . ?
C21 N5 S2 122.1(3) . . ?
C24 N6 Zn1 117.6(3) . . ?
C24 N6 C28 118.0(4) . . ?
C28 N6 Zn1 124.4(3) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.9(5) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.5(5) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C8 120.7(5) . . ?
C8 C3 H3 119.7 . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C8 119.4(5) . . ?
C8 C4 H4 120.3 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.7(5) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.4(5) . . ?
C7 C6 H6 119.8 . . ?
N2 C7 C9 115.9(4) . . ?
C6 C7 N2 125.9(4) . . ?
C6 C7 C9 118.2(4) . . ?
C3 C8 C4 123.9(5) . . ?
C3 C8 C9 117.2(5) . . ?
C9 C8 C4 118.9(5) . . ?
N1 C9 C7 117.5(4) . . ?
N1 C9 C8 121.2(4) . . ?
C8 C9 C7 121.2(4) . . ?
N3 C10 S1 119.0(3) . . ?
N3 C10 C11 122.7(4) . . ?
C11 C10 S1 118.3(3) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 C10 118.1(4) . . ?
C12 C11 H11 120.9 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.7(5) . . ?
C14 C13 H13 120.6 . . ?
N3 C14 C13 121.9(4) . . ?
N3 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
N4 C15 H15 118.6 . . ?
N4 C15 C16 122.7(5) . . ?
C16 C15 H15 118.6 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.9(4) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C22 120.2(4) . . ?
C22 C17 H17 119.9 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C22 119.9(4) . . ?
C22 C18 H18 120.0 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.5(5) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.1(5) . . ?
C21 C20 H20 119.5 . . ?
N5 C21 C20 127.0(4) . . ?
N5 C21 C23 115.3(4) . . ?
C20 C21 C23 117.6(4) . . ?
C17 C22 C23 117.0(4) . . ?
C18 C22 C17 123.8(4) . . ?
C18 C22 C23 119.2(4) . . ?
N4 C23 C21 117.5(4) . . ?
N4 C23 C22 122.0(4) . . ?
C22 C23 C21 120.5(4) . . ?
N6 C24 S2 118.4(3) . . ?
N6 C24 C25 124.3(5) . . ?
C25 C24 S2 117.3(4) . . ?
C24 C25 H25 121.4 . . ?
C24 C25 C26 117.3(5) . . ?
C26 C25 H25 121.4 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 119.9(5) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.5(5) . . ?
C28 C27 H27 120.7 . . ?
N6 C28 C27 121.9(5) . . ?
N6 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
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(3) . . ?

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
Zn1 N1 C1 C2 177.5(4) . . . . ?
Zn1 N1 C9 C7 -0.3(5) . . . . ?
Zn1 N1 C9 C8 -178.6(3) . . . . ?
Zn1 N2 C7 C6 -177.9(4) . . . . ?
Zn1 N2 C7 C9 0.8(5) . . . . ?
Zn1 N3 C10 S1 8.6(4) . . . . ?
Zn1 N3 C10 C11 -173.8(3) . . . . ?
Zn1 N3 C14 C13 172.9(3) . . . . ?
Zn1 N4 C15 C16 -172.8(3) . . . . ?
Zn1 N4 C23 C21 -8.4(5) . . . . ?
Zn1 N4 C23 C22 171.7(3) . . . . ?
Zn1 N5 C21 C20 -167.2(4) . . . . ?
Zn1 N5 C21 C23 10.4(5) . . . . ?
Zn1 N6 C24 S2 1.9(5) . . . . ?
Zn1 N6 C24 C25 -178.9(4) . . . . ?
Zn1 N6 C28 C27 179.8(4) . . . . ?
S1 N2 C7 C6 20.4(6) . . . . ?
S1 N2 C7 C9 -161.0(3) . . . . ?
S1 C10 C11 C12 178.3(3) . . . . ?
S2 N5 C21 C20 18.6(7) . . . . ?
S2 N5 C21 C23 -163.8(3) . . . . ?
S2 C24 C25 C26 178.2(4) . . . . ?
O1 S1 N2 Zn1 126.1(2) . . . . ?
O1 S1 N2 C7 -73.5(4) . . . . ?
O1 S1 C10 N3 -133.4(3) . . . . ?
O1 S1 C10 C11 49.0(4) . . . . ?
O2 S1 N2 Zn1 -100.7(2) . . . . ?
O2 S1 N2 C7 59.7(4) . . . . ?
O2 S1 C10 N3 105.0(3) . . . . ?
O2 S1 C10 C11 -72.7(4) . . . . ?
O3 S2 N5 Zn1 125.8(3) . . . . ?
O3 S2 N5 C21 -60.5(4) . . . . ?
O3 S2 C24 N6 -128.4(4) . . . . ?
O3 S2 C24 C25 52.3(4) . . . . ?
O4 S2 N5 Zn1 -101.2(3) . . . . ?
O4 S2 N5 C21 72.6(4) . . . . ?
O4 S2 C24 N6 109.8(4) . . . . ?
O4 S2 C24 C25 -69.5(4) . . . . ?
N1 C1 C2 C3 0.7(8) . . . . ?
N2 S1 C10 N3 -13.3(4) . . . . ?
N2 S1 C10 C11 169.0(3) . . . . ?
N2 C7 C9 N1 -0.3(6) . . . . ?
N2 C7 C9 C8 178.0(4) . . . . ?
N3 C10 C11 C12 0.7(7) . . . . ?
N4 C15 C16 C17 2.2(7) . . . . ?
N5 S2 C24 N6 -7.8(4) . . . . ?
N5 S2 C24 C25 172.9(4) . . . . ?
N5 C21 C23 N4 -1.1(6) . . . . ?
N5 C21 C23 C22 178.7(4) . . . . ?
N6 C24 C25 C26 -1.1(8) . . . . ?
C1 N1 C9 C7 177.6(4) . . . . ?
C1 N1 C9 C8 -0.7(7) . . . . ?
C1 C2 C3 C8 -0.4(8) . . . . ?
C2 C3 C8 C4 180.0(5) . . . . ?
C2 C3 C8 C9 -0.5(7) . . . . ?
C3 C8 C9 N1 1.0(6) . . . . ?
C3 C8 C9 C7 -177.2(4) . . . . ?
C4 C5 C6 C7 -0.7(8) . . . . ?
C4 C8 C9 N1 -179.4(4) . . . . ?
C4 C8 C9 C7 2.4(7) . . . . ?
C5 C4 C8 C3 178.9(5) . . . . ?
C5 C4 C8 C9 -0.7(7) . . . . ?
C5 C6 C7 N2 -179.0(4) . . . . ?
C5 C6 C7 C9 2.3(7) . . . . ?
C6 C7 C9 N1 178.5(4) . . . . ?
C6 C7 C9 C8 -3.2(7) . . . . ?
C8 C4 C5 C6 -0.2(8) . . . . ?
C9 N1 C1 C2 -0.2(7) . . . . ?
C10 S1 N2 Zn1 12.9(3) . . . . ?
C10 S1 N2 C7 173.3(3) . . . . ?
C10 N3 C14 C13 -1.3(6) . . . . ?
C10 C11 C12 C13 -1.6(7) . . . . ?
C11 C12 C13 C14 1.1(7) . . . . ?
C12 C13 C14 N3 0.4(7) . . . . ?
C14 N3 C10 S1 -176.9(3) . . . . ?
C14 N3 C10 C11 0.7(6) . . . . ?
C15 N4 C23 C21 178.6(4) . . . . ?
C15 N4 C23 C22 -1.3(6) . . . . ?
C15 C16 C17 C22 -1.4(7) . . . . ?
C16 C17 C22 C18 178.8(5) . . . . ?
C16 C17 C22 C23 -0.5(7) . . . . ?
C17 C22 C23 N4 1.9(7) . . . . ?
C17 C22 C23 C21 -177.9(4) . . . . ?
C18 C19 C20 C21 -0.5(8) . . . . ?
C18 C22 C23 N4 -177.4(4) . . . . ?
C18 C22 C23 C21 2.8(7) . . . . ?
C19 C18 C22 C17 179.8(5) . . . . ?
C19 C18 C22 C23 -0.9(7) . . . . ?
C19 C20 C21 N5 179.9(5) . . . . ?
C19 C20 C21 C23 2.3(7) . . . . ?
C20 C21 C23 N4 176.7(4) . . . . ?
C20 C21 C23 C22 -3.4(6) . . . . ?
C22 C18 C19 C20 -0.2(8) . . . . ?
C23 N4 C15 C16 -0.8(7) . . . . ?
C24 S2 N5 Zn1 11.2(3) . . . . ?
C24 S2 N5 C21 -175.0(4) . . . . ?
C24 N6 C28 C27 0.2(7) . . . . ?
C24 C25 C26 C27 0.4(8) . . . . ?
C25 C26 C27 C28 0.5(8) . . . . ?
C26 C27 C28 N6 -0.8(8) . . . . ?
C28 N6 C24 S2 -178.5(3) . . . . ?
C28 N6 C24 C25 0.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.464
_oxdiff_exptl_absorpt_empirical_full_min 0.783
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.91(3)
2 0.09(3)

# start Validation Reply Form
_vrf_PLAT077_znml53              
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check 
RESPONSE: A molecule of acetonitrile solvent with partial occupancy was found
in the structure. 
;

# end Validation Reply Form

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_coml53pf6
_database_code_depnum_ccdc_archive 'CCDC 2125218'
loop_
_audit_author_name
_audit_author_address
'James N. McPherson'
;University of Southern Denmark
Denmark
;
_audit_update_record             
;
2021-11-30 deposited with the CCDC.	2022-03-24 downloaded from the CCDC.
;
_audit_creation_date             2021-07-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            '[Co(psq)2]PF6'
_chemical_name_systematic        
'bis(N-(quinolin-8-yl)pyridine-2-sulfonamido)cobalt(III) hexafluorophosphate'
_chemical_formula_moiety         
'C28 H20 Co N6 O4 S2, F5.333 P, 0.667(F), C2 H3 N'
_chemical_formula_sum            'C30 H23 Co F6 N7 O4 P S2'
_chemical_formula_weight         813.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co C30 H23 N7 S2 O4 P F6'
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'
O O 0.0492 0.0322 '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'
P P 0.2955 0.4335 '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'
Co Co -2.3653 3.6143 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.63680(10)
_cell_length_b                   8.69800(10)
_cell_length_c                   31.4543(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.3370(10)
_cell_angle_gamma                90
_cell_volume                     3157.64(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40147
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.5130
_cell_measurement_theta_min      4.2430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.758
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.301
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Lath
_exptl_crystal_F_000             1648
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -5 0.0270
-1 0 5 0.0190
2 5 2 0.2024
-2 -5 -2 0.1941
1 0 1 0.0069
-1 0 -1 0.0180
4 1 -19 0.0460

_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.025
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9998 -0.0001 -5.0006 0.0492 0.2603 0.0142
-0.9998 0.0001 5.0006 -0.0492 -0.2603 -0.0142
2.0011 5.0001 2.0009 0.0054 -0.0350 0.9330
-2.0011 -5.0001 -2.0009 -0.0054 0.0350 -0.9330
1.0003 -0.0002 0.9995 0.1396 -0.0202 0.0454
-1.0003 0.0002 -0.9995 -0.1396 0.0202 -0.0454
3.9995 0.9996 -19.0020 0.1572 0.9955 0.2306

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            87217
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.645
_diffrn_reflns_theta_min         2.833
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2923
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  69.00   1.00    1.74    --    0.58  77.00  60.00   96
  2  ω    -15.00  67.00   1.00    1.74    --    0.58  38.00-150.00   82
  3  ω     74.00 169.00   1.00    6.97    --  100.40  77.00 -60.00   95
  4  ω    107.00 164.00   1.00    6.97    --  100.40  77.00   0.00   57
  5  ω     78.00 155.00   1.00    6.97    --  100.40  77.00  90.00   77
  6  ω     77.00 152.00   1.00    6.97    --  100.40  77.00 -30.00   75
  7  ω     74.00 168.00   1.00    6.97    --  100.40  77.00-120.00   94
  8  ω     76.00 155.00   1.00    6.97    --  100.40  77.00-150.00   79
  9  ω     73.00 151.00   1.00    6.97    --  100.40  77.00 -90.00   78
 10  ω     74.00 157.00   1.00    6.97    --  100.40  77.00  30.00   83
 11  ω     74.00 162.00   1.00    6.97    --  100.40  77.00 120.00   88
 12  ω     73.00 153.00   1.00    6.97    --  100.40  77.00  60.00   80
 13  ω     73.00 156.00   1.00    6.97    --  100.40  77.00 150.00   83
 14  ω     73.00  99.00   1.00    6.97    --  100.40  77.00   0.00   26
 15  ω     74.00 168.00   1.00    6.97    --  100.40  77.00-180.00   94
 16  ω     80.00 107.00   1.00    6.97    --  100.40 -94.00-120.00   27
 17  ω     45.00 111.00   1.00    6.97    --  100.40-125.00   0.00   66
 18  ω     47.00 106.00   1.00    6.97    --  100.40-121.00  66.00   59
 19  ω     40.00  67.00   1.00    6.97    --  100.40 -61.00 -30.00   27
 20  ω     33.00  66.00   1.00    6.97    --  100.40 -61.00 -90.00   33
 21  ω     45.00  77.00   1.00    6.97    --  100.40 -94.00-120.00   32
 22  ω     33.00  61.00   1.00    6.97    --  100.40 -61.00-120.00   28
 23  ω     34.00 109.00   1.00    6.97    --  100.40-112.00-137.03   75
 24  ω     34.00 105.00   1.00    6.97    --  100.40 -94.00  90.00   71
 25  ω     30.00  83.00   1.00    6.97    --  100.40 -94.00 150.00   53
 26  ω    -67.00  15.00   1.00    1.74    --   -0.58 -38.00 -90.00   82
 27  ω    -51.00 -20.00   1.00    6.97    --  -82.50  45.00 120.00   31
 28  ω    -72.00  15.00   1.00    1.74    --    0.58 -19.00 120.00   87
 29  ω    -69.00  27.00   1.00    1.74    --   -0.58 -77.00  60.00   96
 30  ω    -69.00  21.00   1.00    1.74    --   -0.58 -57.00 -90.00   90
 31  ω    -69.00  21.00   1.00    1.74    --   -0.58 -57.00 -60.00   90
 32  ω    -87.00 -60.00   1.00    6.97    --  -82.50 -61.00 -90.00   27
 33  ω    -81.00 -55.00   1.00    6.97    --  -82.50 -78.00-111.14   26
 34  ω    -82.00 -56.00   1.00    6.97    --  -82.50 -75.00-102.35   26
 35  ω    -80.00 -54.00   1.00    6.97    --  -82.50 -80.00 -46.76   26
 36  ω    -84.00 -57.00   1.00    6.97    --  -82.50 -70.00 -30.88   27
 37  ω    -80.00 -54.00   1.00    6.97    --  -82.50 -80.00 -79.89   26
 38  ω    -81.00 -55.00   1.00    6.97    --  -82.50 -78.00-120.31   26
 39  ω    -84.00 -57.00   1.00    6.97    --  -82.50 -70.00-155.86   27
 40  ω    -87.00 -60.00   1.00    6.97    --  -82.50 -61.00-150.00   27
 41  ω    -84.00 -57.00   1.00    6.97    --  -82.50 -70.00 -87.69   27
 42  ω    -82.00 -55.00   1.00    6.97    --  -82.50 -77.00 -30.00   27
 43  ω    -82.00 -56.00   1.00    6.97    --  -82.50 -74.00 -69.90   26
 44  ω    -87.00 -60.00   1.00    6.97    --  -82.50 -61.00-120.00   27
 45  ω    -86.00 -60.00   1.00    6.97    --  -82.50 -61.00-180.00   26
 46  ω    -84.00 -58.00   1.00    6.97    --  -82.50 -67.00 -57.28   26
 47  ω    -84.00 -57.00   1.00    6.97    --  -82.50 -76.00   4.30   27
 48  ω    -86.00 -60.00   1.00    6.97    --  -82.50 -61.00  60.00   26
 49  ω    -86.00 -59.00   1.00    6.97    --  -82.50 -65.00  44.70   27
 50  ω    -83.00 -57.00   1.00    6.97    --  -82.50 -72.00  66.36   26
 51  ω    -81.00 -55.00   1.00    6.97    --  -82.50 -79.00 102.61   26
 52  ω    -86.00 -60.00   1.00    6.97    --  -82.50 -61.00 150.00   26
 53  ω    -81.00 -55.00   1.00    6.97    --  -82.50 -79.00 168.54   26
 54  ω    -86.00 -59.00   1.00    6.97    --  -82.50 -64.00 163.32   27
 55  ω    -85.00 -60.00   1.00    6.97    --  -82.50 -61.00 171.94   25
 56  ω    -81.00 -55.00   1.00    6.97    --  -82.50 -79.00 160.43   26
 57  ω    -83.00 -57.00   1.00    6.97    --  -82.50 -70.00 113.81   26
 58  ω    -85.00 -59.00   1.00    6.97    --  -82.50 -65.00 117.71   26
 59  ω    -80.00 -54.00   1.00    6.97    --  -82.50 -80.00  59.01   26
 60  ω    -82.00 -56.00   1.00    6.97    --  -82.50 -74.00  39.39   26
 61  ω    -83.00 -57.00   1.00    6.97    --  -82.50 -71.00  18.44   26
 62  ω    -96.00 -58.00   1.00    6.97    --  -82.50 -69.00  98.39   38
 63  ω    -91.00 -64.00   1.00    6.97    --  -82.50 -50.00 -35.36   27
 64  ω   -151.00 -56.00   1.00    6.97    --  -82.50 -74.00-141.96   95
 65  ω   -151.00 -58.00   1.00    6.97    --  -82.50 -68.00  -1.65   93
 66  ω   -149.00 -64.00   1.00    6.97    --  -82.50 -46.00-160.35   85
 67  ω   -152.00 -56.00   1.00    6.97    --  -82.50 -75.00-166.02   96
 68  ω   -152.00 -55.00   1.00    6.97    --  -82.50 -78.00  -6.87   97
 69  ω   -141.00-113.00   1.00    6.97    --  -82.50 -61.00 171.94   28
 70  ω   -151.00 -55.00   1.00    6.97    --  -82.50 -77.00 150.00   96
 71  ω    -86.00 -47.00   1.00    6.97    --  -82.50 125.00-150.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1244753000
_diffrn_orient_matrix_UB_12      -0.0547635000
_diffrn_orient_matrix_UB_13      0.0150442000
_diffrn_orient_matrix_UB_21      0.0265051000
_diffrn_orient_matrix_UB_22      0.0011123000
_diffrn_orient_matrix_UB_23      -0.0467543000
_diffrn_orient_matrix_UB_31      0.0402559000
_diffrn_orient_matrix_UB_32      0.1684097000
_diffrn_orient_matrix_UB_33      0.0051957000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6186
_reflns_number_total             6425
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         6425
_refine_ls_number_restraints     1055
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.056
_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)+(0.0313P)²+3.1008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0756
_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. Restrained distances
 P1-F1 = P1-F2 = P1-F3A = P1-F3B = P1-F3C = P1-F4A = P1-F4B = P1-F4C = P1-F5A =
  P1-F5B = P1-F5C = P1-F6A = P1-F6B = P1-F6C
 1.58513 with sigma of 0.01
 F1-F3A = F1-F4A = F1-F5A = F1-F6A = F2-F3A = F2-F4A = F2-F5A = F2-F6A = F3A-
 F5A = F5A-F4A = F4A-F6A = F6A-F3A = F1-F3B = F1-F4B = F1-F5B = F1-F6B = F2-F3B
 = F2-F4B = F2-F5B = F2-F6B = F3B-F5B = F5B-F4B = F4B-F6B = F6B-F3B = F1-F3C =
 F1-F4C = F1-F5C = F1-F6C = F2-F3C = F2-F4C = F2-F5C = F2-F6C = F3C-F5C = F5C-
 F4C = F4C-F6C = F6C-F3C
 2.241374 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1A
Uanis(F3B) = Uanis(F4B)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{S1, O1, O2, N1, C1, C2, C3, C4, C5, C6, C7, C8, C9, N2, N3, C10, C11, C12,
C13, C14} sigma for 1-2: 0.02, 1-3: 0.04
as in
{S2, O3, O4, N4, C15, C16, C17, C18, C19, C20, C21, C22, C23, N5, N6, C24, C25,
C26, C27, C28}
{S1, O1, O2, N1, C1, C2, C3, C4, C5, C6, C7, C8, C9, N2, N3, C10, C11, C12,
C13, C14} sigma for 1-2: 0.02, 1-3: 0.04
as in
{S3, O5, O6, N7, C29, C30, C31, C32, C33, C34, C35, C36, C37, N8, N9, C38, C39,
C40, C41, C42}
6. Others
 Sof(S3)=Sof(O5)=Sof(O6)=Sof(N7)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=
 Sof(H31)=Sof(C32)=Sof(C33)=Sof(C34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=
 Sof(C37)=Sof(H37)=Sof(N8)=Sof(N9)=Sof(C38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=
 Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42)=Sof(C3S)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=
 Sof(H4SC)=1-FVAR(1)
 Sof(S2)=Sof(O3)=Sof(O4)=Sof(N4)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=
 Sof(H17)=Sof(C18)=Sof(C19)=Sof(C20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=
 Sof(C23)=Sof(H23)=Sof(N5)=Sof(N6)=Sof(C24)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=
 Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=Sof(C1S)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=
 Sof(H2SC)=FVAR(1)
 1(DFIX)=FVAR(2)
 1(DANG)=1.414*FVAR(3)
 Fixed Sof: F6B(0.33333) F5B(0.33333) F3B(0.33333) F4B(0.33333) F4A(0.33333)
 F6A(0.33333) F3A(0.33333) F5A(0.33333) F6C(0.33333) F4C(0.33333) F3C(0.33333)
 F5C(0.33333)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C35(H35),
 C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42)
7.b Naphthalene refined as free rotating group:
 N7(C29,C30,C31,C32,C33,C34,C35,C36,C37)
7.c Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC)
;
_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
Co01 Co 0.75662(2) 0.54742(3) 0.62804(2) 0.01581(8) Uani 1 1 d . . . . .
S1 S 0.69570(4) 0.73747(5) 0.70378(2) 0.01920(10) Uani 1 1 d D . . . .
O1 O 0.59167(12) 0.82785(16) 0.70017(4) 0.0284(3) Uani 1 1 d D . . . .
O2 O 0.75279(13) 0.71714(16) 0.74679(4) 0.0277(3) Uani 1 1 d D . . . .
N1 N 0.67939(12) 0.34905(17) 0.62731(5) 0.0182(3) Uani 1 1 d D . . . .
C1 C 0.68538(16) 0.2326(2) 0.60024(6) 0.0211(4) Uani 1 1 d D . . . .
H1 H 0.736351 0.238985 0.579816 0.025 Uiso 1 1 calc R U . . .
C2 C 0.61685(17) 0.1003(2) 0.60169(6) 0.0249(4) Uani 1 1 d D . . . .
H2 H 0.623231 0.020309 0.582528 0.030 Uiso 1 1 calc R U . . .
C3 C 0.54071(16) 0.0891(2) 0.63127(6) 0.0239(4) Uani 1 1 d D . . . .
H3 H 0.494588 0.002094 0.631992 0.029 Uiso 1 1 calc R U . . .
C4 C 0.53223(15) 0.2100(2) 0.66070(6) 0.0210(4) Uani 1 1 d D . . . .
C5 C 0.60438(14) 0.3391(2) 0.65764(5) 0.0179(3) Uani 1 1 d D . . . .
C6 C 0.60097(15) 0.4670(2) 0.68524(6) 0.0178(3) Uani 1 1 d D . . . .
C7 C 0.52290(15) 0.4675(2) 0.71461(6) 0.0215(4) Uani 1 1 d D . . . .
H7 H 0.516907 0.552849 0.731989 0.026 Uiso 1 1 calc R U . . .
C8 C 0.45195(16) 0.3377(2) 0.71822(6) 0.0260(4) Uani 1 1 d D . . . .
H8 H 0.401161 0.337832 0.738773 0.031 Uiso 1 1 calc R U . . .
C9 C 0.45568(16) 0.2116(2) 0.69237(6) 0.0253(4) Uani 1 1 d D . . . .
H9 H 0.408234 0.127482 0.695548 0.030 Uiso 1 1 calc R U . . .
N2 N 0.68149(13) 0.58005(17) 0.67762(5) 0.0186(3) Uani 1 1 d D . . . .
N3 N 0.81836(13) 0.75537(17) 0.63725(5) 0.0199(3) Uani 1 1 d D . . . .
C10 C 0.79179(15) 0.8291(2) 0.67242(6) 0.0198(3) Uani 1 1 d D . . . .
C11 C 0.83011(17) 0.9740(2) 0.68418(6) 0.0246(4) Uani 1 1 d D . . . .
H11 H 0.809403 1.020828 0.708668 0.029 Uiso 1 1 calc R U . . .
C12 C 0.90055(18) 1.0482(2) 0.65842(7) 0.0288(4) Uani 1 1 d D . . . .
H12 H 0.929666 1.145604 0.665696 0.035 Uiso 1 1 calc R U . . .
C13 C 0.92709(17) 0.9764(2) 0.62190(7) 0.0289(4) Uani 1 1 d D . . . .
H13 H 0.972869 1.025825 0.603939 0.035 Uiso 1 1 calc R U . . .
C14 C 0.88516(17) 0.8300(2) 0.61212(6) 0.0253(4) Uani 1 1 d D . . . .
H14 H 0.903687 0.781951 0.587472 0.030 Uiso 1 1 calc R U . . .
S2 S 0.95003(7) 0.44361(11) 0.57692(3) 0.0201(2) Uani 0.7519(17) 1 d D U P A 1
O3 O 0.95307(17) 0.2910(2) 0.55936(6) 0.0278(4) Uani 0.7519(17) 1 d D . P A 1
O4 O 1.02659(16) 0.5533(2) 0.56121(6) 0.0294(4) Uani 0.7519(17) 1 d D . P A 1
N4 N 0.6254(8) 0.6302(19) 0.5884(2) 0.0182(11) Uani 0.7519(17) 1 d D U P A 1
C15 C 0.5245(6) 0.6862(11) 0.5971(2) 0.0217(12) Uani 0.7519(17) 1 d D U P A 1
H15 H 0.507981 0.686618 0.625212 0.026 Uiso 0.7519(17) 1 calc R U P A 1
C16 C 0.4425(9) 0.7445(19) 0.5645(3) 0.0297(13) Uani 0.7519(17) 1 d D U P A 1
H16 H 0.374429 0.788364 0.571405 0.036 Uiso 0.7519(17) 1 calc R U P A 1
C17 C 0.4623(8) 0.7372(15) 0.5223(3) 0.033(2) Uani 0.7519(17) 1 d D U P A 1
H17 H 0.407267 0.774764 0.500777 0.040 Uiso 0.7519(17) 1 calc R U P A 1
C18 C 0.5659(8) 0.6729(14) 0.5119(2) 0.030(2) Uani 0.7519(17) 1 d D U P A 1
C19 C 0.6459(5) 0.6184(9) 0.5461(2) 0.0228(12) Uani 0.7519(17) 1 d D U P A 1
C20 C 0.7530(4) 0.5547(9) 0.5387(2) 0.0239(11) Uani 0.7519(17) 1 d D U P A 1
C21 C 0.7787(3) 0.5424(4) 0.49703(9) 0.0351(7) Uani 0.7519(17) 1 d D . P A 1
H21 H 0.847955 0.498124 0.491470 0.042 Uiso 0.7519(17) 1 calc R U P A 1
C22 C 0.6983(3) 0.5981(5) 0.46314(9) 0.0474(9) Uani 0.7519(17) 1 d D . P A 1
H22 H 0.715495 0.589357 0.435166 0.057 Uiso 0.7519(17) 1 calc R U P A 1
C23 C 0.5963(3) 0.6645(4) 0.47019(9) 0.0453(8) Uani 0.7519(17) 1 d D . P A 1
H23 H 0.546681 0.704209 0.447295 0.054 Uiso 0.7519(17) 1 calc R U P A 1
N5 N 0.8207(5) 0.5082(12) 0.57627(15) 0.0191(9) Uani 0.7519(17) 1 d D U P A 1
N6 N 0.9006(4) 0.4648(6) 0.65730(12) 0.0173(8) Uani 0.7519(17) 1 d D U P A 1
C24 C 0.9847(3) 0.4280(5) 0.63362(11) 0.0209(10) Uani 0.7519(17) 1 d D U P A 1
C25 C 1.0934(3) 0.3751(6) 0.65019(11) 0.0255(8) Uani 0.7519(17) 1 d D U P A 1
H25 H 1.148566 0.349844 0.632419 0.031 Uiso 0.7519(17) 1 calc R U P A 1
C26 C 1.1167(4) 0.3611(7) 0.69457(11) 0.0268(10) Uani 0.7519(17) 1 d D U P A 1
H26 H 1.188585 0.326541 0.707300 0.032 Uiso 0.7519(17) 1 calc R U P A 1
C27 C 1.0318(4) 0.3991(7) 0.71915(13) 0.0252(12) Uani 0.7519(17) 1 d D U P A 1
H27 H 1.045893 0.390402 0.748831 0.030 Uiso 0.7519(17) 1 calc R U P A 1
C28 C 0.9247(3) 0.4504(5) 0.69987(13) 0.0165(8) Uani 0.7519(17) 1 d D U P A 1
H28 H 0.868099 0.475608 0.717042 0.020 Uiso 0.7519(17) 1 calc R U P A 1
S3 S 0.7879(3) 0.5537(7) 0.53425(15) 0.0235(8) Uani 0.2481(17) 1 d D U P A 2
O5 O 0.8521(5) 0.6753(7) 0.51711(18) 0.0325(14) Uani 0.2481(17) 1 d D . P A 2
O6 O 0.7627(5) 0.4237(8) 0.50665(18) 0.0346(15) Uani 0.2481(17) 1 d D . P A 2
N7 N 0.9028(8) 0.4702(15) 0.6636(2) 0.015(3) Uani 0.2481(17) 1 d DG U P A 2
C29 C 0.9318(10) 0.4540(18) 0.7076(2) 0.019(3) Uiso 0.2481(17) 1 d DG U P A 2
H29 H 0.880961 0.487912 0.726133 0.023 Uiso 0.2481(17) 1 calc R U P A 2
C30 C 1.0367(11) 0.3872(18) 0.72390(16) 0.014(3) Uiso 0.2481(17) 1 d DG U P A 2
H30 H 1.056111 0.376417 0.753363 0.017 Uiso 0.2481(17) 1 calc R U P A 2
C31 C 1.1127(9) 0.3366(15) 0.69619(15) 0.024(3) Uani 0.2481(17) 1 d DG U P A 2
H31 H 1.182897 0.291900 0.707107 0.029 Uiso 0.2481(17) 1 calc R U P A 2
C32 C 1.0837(6) 0.3528(10) 0.65216(15) 0.024(3) Uani 0.2481(17) 1 d DG U P A 2
C33 C 0.9788(6) 0.4196(10) 0.63585(18) 0.018(3) Uani 0.2481(17) 1 d DG U P A 2
C34 C 0.9498(5) 0.4357(11) 0.59182(19) 0.021(2) Uani 0.2481(17) 1 d DG U P A 2
C35 C 1.0258(5) 0.3851(10) 0.56411(15) 0.041(3) Uani 0.2481(17) 1 d DG . P A 2
H35 H 1.006364 0.395906 0.534647 0.049 Uiso 0.2481(17) 1 calc R U P A 2
C36 C 1.1307(5) 0.3183(9) 0.58042(17) 0.054(3) Uani 0.2481(17) 1 d DG . P A 2
H36 H 1.181514 0.284410 0.561875 0.065 Uiso 0.2481(17) 1 calc R U P A 2
C37 C 1.1597(5) 0.3021(10) 0.62445(18) 0.044(3) Uani 0.2481(17) 1 d DG . P A 2
H37 H 1.229882 0.257428 0.635361 0.053 Uiso 0.2481(17) 1 calc R U P A 2
N8 N 0.8426(15) 0.506(4) 0.5813(4) 0.019(3) Uani 0.2481(17) 1 d D U P A 2
N9 N 0.637(3) 0.617(6) 0.5881(7) 0.018(3) Uani 0.2481(17) 1 d D U P A 2
C38 C 0.6573(15) 0.636(3) 0.5472(6) 0.020(4) Uiso 0.2481(17) 1 d D U P A 2
C39 C 0.579(2) 0.700(4) 0.5156(7) 0.025(4) Uani 0.2481(17) 1 d D U P A 2
H39 H 0.593739 0.702450 0.487237 0.030 Uiso 0.2481(17) 1 calc R U P A 2
C40 C 0.477(2) 0.759(5) 0.5276(8) 0.030(4) Uani 0.2481(17) 1 d D U P A 2
H40 H 0.424844 0.812854 0.508058 0.036 Uiso 0.2481(17) 1 calc R U P A 2
C41 C 0.455(3) 0.738(5) 0.5691(9) 0.030(4) Uani 0.2481(17) 1 d D U P A 2
H41 H 0.382884 0.762833 0.577101 0.036 Uiso 0.2481(17) 1 calc R U P A 2
C42 C 0.5400(19) 0.678(3) 0.5983(8) 0.020(4) Uiso 0.2481(17) 1 d D U P A 2
H42 H 0.529263 0.680727 0.627138 0.024 Uiso 0.2481(17) 1 calc R U P A 2
P1 P 0.22668(4) 0.79178(7) 0.66688(2) 0.03090(13) Uani 1 1 d D . . . .
F6B F 0.1777(6) 0.9510(9) 0.6422(3) 0.064(3) Uani 0.3333 1 d D U P B 4
F5B F 0.2729(9) 0.6528(10) 0.6942(4) 0.081(4) Uani 0.3333 1 d D U P C 4
F1 F 0.09990(11) 0.7368(2) 0.67299(5) 0.0563(4) Uani 1 1 d D . . . .
F2 F 0.35413(13) 0.84613(19) 0.66078(7) 0.0682(5) Uani 1 1 d D . . . .
F3B F 0.2046(9) 0.7034(11) 0.6241(2) 0.090(2) Uani 0.3333 1 d D U P C 4
F4B F 0.2424(10) 0.8965(12) 0.7088(2) 0.090(2) Uani 0.3333 1 d D U P C 4
N1S N 0.2487(2) 0.9977(3) 0.48072(8) 0.0565(6) Uani 1 1 d . . . . .
C1S C 0.1818(3) 0.9557(5) 0.50214(11) 0.0465(9) Uani 0.7519(17) 1 d . U P A 1
C2S C 0.0995(5) 0.8961(8) 0.53009(16) 0.101(2) Uani 0.7519(17) 1 d . . P A 1
H2SA H 0.046380 0.826512 0.514116 0.151 Uiso 0.7519(17) 1 calc R U P A 1
H2SB H 0.057211 0.980127 0.540391 0.151 Uiso 0.7519(17) 1 calc R U P A 1
H2SC H 0.141288 0.842898 0.553965 0.151 Uiso 0.7519(17) 1 calc R U P A 1
C3S C 0.2297(11) 1.0337(15) 0.5129(4) 0.049(2) Uani 0.2481(17) 1 d . U P A 2
C4S C 0.2010(16) 1.066(2) 0.5561(5) 0.103(7) Uani 0.2481(17) 1 d . . P A 2
H4SA H 0.153631 1.156935 0.555329 0.154 Uiso 0.2481(17) 1 calc R U P A 2
H4SB H 0.271127 1.082828 0.575210 0.154 Uiso 0.2481(17) 1 calc R U P A 2
H4SC H 0.159648 0.980846 0.566008 0.154 Uiso 0.2481(17) 1 calc R U P A 2
F4A F 0.2126(11) 0.9322(8) 0.6979(3) 0.064(3) Uani 0.3333 1 d D U P C 3
F6A F 0.1875(8) 0.8885(10) 0.6259(2) 0.056(2) Uani 0.3333 1 d D U P C 3
F3A F 0.2524(8) 0.6456(8) 0.6389(2) 0.0393(19) Uani 0.3333 1 d D U P C 3
F5A F 0.2700(8) 0.6915(8) 0.7087(2) 0.0306(17) Uani 0.3333 1 d D U P C 3
F6C F 0.1785(8) 0.8147(14) 0.6167(2) 0.081(3) Uani 0.3333 1 d D U P C 5
F4C F 0.1886(8) 0.9536(8) 0.6782(4) 0.092(4) Uani 0.3333 1 d D U P C 5
F3C F 0.2669(6) 0.6215(7) 0.6535(3) 0.0397(18) Uani 0.3333 1 d D U P D 5
F5C F 0.2714(9) 0.7476(13) 0.7144(2) 0.077(4) Uani 0.3333 1 d D U P C 5


_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
Co01 N1 1.9442(15) . ?
Co01 N2 1.9040(15) . ?
Co01 N3 1.9541(16) . ?
Co01 N4 1.980(6) . ?
Co01 N5 1.906(5) . ?
Co01 N6 1.943(4) . ?
Co01 N7 2.027(9) . ?
Co01 N8 1.915(15) . ?
Co01 N9 1.851(19) . ?
S1 O1 1.4357(14) . ?
S1 O2 1.4398(13) . ?
S1 N2 1.5952(15) . ?
S1 C10 1.7719(19) . ?
N1 C1 1.331(2) . ?
N1 C5 1.376(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.404(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.368(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.412(3) . ?
C4 C5 1.413(2) . ?
C4 C9 1.418(3) . ?
C5 C6 1.415(2) . ?
C6 C7 1.376(2) . ?
C6 N2 1.400(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.412(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.369(3) . ?
C9 H9 0.9300 . ?
N3 C10 1.348(2) . ?
N3 C14 1.345(2) . ?
C10 C11 1.372(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(3) . ?
C14 H14 0.9300 . ?
S2 O3 1.440(2) . ?
S2 O4 1.435(2) . ?
S2 N5 1.604(4) . ?
S2 C24 1.783(4) . ?
N4 C15 1.330(6) . ?
N4 C19 1.386(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.403(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.405(6) . ?
C18 C19 1.411(6) . ?
C18 C23 1.405(8) . ?
C19 C20 1.411(6) . ?
C20 C21 1.384(6) . ?
C20 N5 1.394(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.411(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.364(4) . ?
C23 H23 0.9300 . ?
N6 C24 1.342(4) . ?
N6 C28 1.339(5) . ?
C24 C25 1.384(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.393(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.371(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.388(4) . ?
C28 H28 0.9300 . ?
S3 O5 1.439(7) . ?
S3 O6 1.433(8) . ?
S3 N8 1.591(12) . ?
S3 C38 1.773(13) . ?
N7 C29 1.3900 . ?
N7 C33 1.3900 . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C30 H30 0.9300 . ?
C30 C31 1.3900 . ?
C31 H31 0.9300 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C34 N8 1.390(12) . ?
C35 H35 0.9300 . ?
C35 C36 1.3900 . ?
C36 H36 0.9300 . ?
C36 C37 1.3900 . ?
C37 H37 0.9300 . ?
N9 C38 1.348(15) . ?
N9 C42 1.328(15) . ?
C38 C39 1.374(15) . ?
C39 H39 0.9300 . ?
C39 C40 1.394(16) . ?
C40 H40 0.9300 . ?
C40 C41 1.375(16) . ?
C41 H41 0.9300 . ?
C41 C42 1.366(15) . ?
C42 H42 0.9300 . ?
P1 F5B 1.540(7) . ?
P1 F1 1.5858(13) . ?
P1 F2 1.5913(14) . ?
P1 F3B 1.543(5) . ?
P1 F4B 1.594(6) . ?
P1 F4A 1.586(6) . ?
P1 F6A 1.559(6) . ?
P1 F3A 1.596(6) . ?
P1 F5A 1.604(6) . ?
P1 F6C 1.617(6) . ?
P1 F4C 1.532(6) . ?
P1 F5C 1.565(7) . ?
N1S C1S 1.152(5) . ?
N1S C3S 1.108(12) . ?
C1S C2S 1.474(6) . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C3S C4S 1.468(17) . ?
C4S H4SA 0.9600 . ?
C4S H4SB 0.9600 . ?
C4S H4SC 0.9600 . ?

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 Co01 N3 169.69(6) . . ?
N1 Co01 N4 89.8(5) . . ?
N1 Co01 N7 93.8(4) . . ?
N2 Co01 N1 83.23(6) . . ?
N2 Co01 N3 86.51(6) . . ?
N2 Co01 N4 93.62(18) . . ?
N2 Co01 N5 175.5(3) . . ?
N2 Co01 N6 97.21(11) . . ?
N2 Co01 N7 92.22(15) . . ?
N2 Co01 N8 175.1(4) . . ?
N3 Co01 N4 89.8(5) . . ?
N3 Co01 N7 87.6(4) . . ?
N5 Co01 N1 93.5(3) . . ?
N5 Co01 N3 96.7(3) . . ?
N5 Co01 N4 83.2(2) . . ?
N5 Co01 N6 86.04(16) . . ?
N6 Co01 N1 92.66(17) . . ?
N6 Co01 N3 89.65(17) . . ?
N6 Co01 N4 169.1(2) . . ?
N8 Co01 N1 96.2(11) . . ?
N8 Co01 N3 94.1(11) . . ?
N8 Co01 N7 82.9(4) . . ?
N9 Co01 N1 88.6(18) . . ?
N9 Co01 N2 97.1(6) . . ?
N9 Co01 N3 91.6(18) . . ?
N9 Co01 N7 170.5(6) . . ?
N9 Co01 N8 87.8(7) . . ?
O1 S1 O2 115.14(9) . . ?
O1 S1 N2 113.47(8) . . ?
O1 S1 C10 107.18(8) . . ?
O2 S1 N2 112.60(8) . . ?
O2 S1 C10 109.27(8) . . ?
N2 S1 C10 97.47(8) . . ?
C1 N1 Co01 128.41(12) . . ?
C1 N1 C5 119.03(15) . . ?
C5 N1 Co01 112.40(11) . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.77(17) . . ?
C2 C1 H1 119.1 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.04(17) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.90(17) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 117.05(17) . . ?
C3 C4 C9 124.80(17) . . ?
C5 C4 C9 118.14(17) . . ?
N1 C5 C4 122.19(16) . . ?
N1 C5 C6 116.46(15) . . ?
C4 C5 C6 121.33(16) . . ?
C7 C6 C5 119.12(16) . . ?
C7 C6 N2 128.82(17) . . ?
N2 C6 C5 112.06(15) . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.66(17) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 121.96(17) . . ?
C9 C8 H8 119.0 . . ?
C4 C9 H9 120.1 . . ?
C8 C9 C4 119.72(17) . . ?
C8 C9 H9 120.1 . . ?
S1 N2 Co01 121.48(9) . . ?
C6 N2 Co01 115.03(11) . . ?
C6 N2 S1 122.83(12) . . ?
C10 N3 Co01 116.31(12) . . ?
C14 N3 Co01 126.08(13) . . ?
C14 N3 C10 117.60(16) . . ?
N3 C10 S1 118.05(13) . . ?
N3 C10 C11 123.87(17) . . ?
C11 C10 S1 118.00(15) . . ?
C10 C11 H11 121.1 . . ?
C10 C11 C12 117.86(18) . . ?
C12 C11 H11 121.1 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.30(18) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.52(19) . . ?
C14 C13 H13 120.2 . . ?
N3 C14 C13 121.83(19) . . ?
N3 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
O3 S2 N5 112.8(4) . . ?
O3 S2 C24 107.46(15) . . ?
O4 S2 O3 115.71(12) . . ?
O4 S2 N5 112.7(4) . . ?
O4 S2 C24 108.90(16) . . ?
N5 S2 C24 97.5(2) . . ?
C15 N4 Co01 129.4(5) . . ?
C15 N4 C19 119.2(5) . . ?
C19 N4 Co01 111.3(4) . . ?
N4 C15 H15 119.4 . . ?
N4 C15 C16 121.2(6) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(7) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(6) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 117.3(6) . . ?
C17 C18 C23 124.4(6) . . ?
C23 C18 C19 118.3(6) . . ?
N4 C19 C18 121.9(5) . . ?
N4 C19 C20 116.9(5) . . ?
C20 C19 C18 121.1(6) . . ?
C21 C20 C19 119.3(5) . . ?
C21 C20 N5 127.9(4) . . ?
N5 C20 C19 112.8(5) . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 119.1(3) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 122.0(3) . . ?
C23 C22 H22 119.0 . . ?
C18 C23 H23 119.9 . . ?
C22 C23 C18 120.2(4) . . ?
C22 C23 H23 119.9 . . ?
S2 N5 Co01 121.4(3) . . ?
C20 N5 Co01 115.6(3) . . ?
C20 N5 S2 122.6(4) . . ?
C24 N6 Co01 118.1(2) . . ?
C28 N6 Co01 124.5(2) . . ?
C28 N6 C24 117.3(2) . . ?
N6 C24 S2 116.7(2) . . ?
N6 C24 C25 124.5(3) . . ?
C25 C24 S2 118.7(2) . . ?
C24 C25 H25 121.4 . . ?
C24 C25 C26 117.3(3) . . ?
C26 C25 H25 121.4 . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.8(3) . . ?
C27 C26 H26 120.6 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
N6 C28 C27 122.0(3) . . ?
N6 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
O5 S3 N8 112.1(12) . . ?
O5 S3 C38 106.9(9) . . ?
O6 S3 O5 115.4(5) . . ?
O6 S3 N8 112.5(13) . . ?
O6 S3 C38 110.0(9) . . ?
N8 S3 C38 98.4(8) . . ?
C29 N7 Co01 131.5(3) . . ?
C29 N7 C33 120.0 . . ?
C33 N7 Co01 108.4(3) . . ?
N7 C29 H29 120.0 . . ?
C30 C29 N7 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 C37 120.0 . . ?
C33 C32 C37 120.0 . . ?
C32 C33 N7 120.0 . . ?
C32 C33 C34 120.0 . . ?
C34 C33 N7 120.0 . . ?
C35 C34 C33 120.0 . . ?
N8 C34 C33 112.2(6) . . ?
N8 C34 C35 127.8(6) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 120.0 . . ?
C36 C37 H37 120.0 . . ?
S3 N8 Co01 118.6(7) . . ?
C34 N8 Co01 116.2(8) . . ?
C34 N8 S3 125.2(10) . . ?
C38 N9 Co01 118.9(14) . . ?
C42 N9 Co01 123.7(17) . . ?
C42 N9 C38 116.0(16) . . ?
N9 C38 S3 115.2(13) . . ?
N9 C38 C39 124.1(14) . . ?
C39 C38 S3 120.3(14) . . ?
C38 C39 H39 121.2 . . ?
C38 C39 C40 117.6(17) . . ?
C40 C39 H39 121.2 . . ?
C39 C40 H40 120.8 . . ?
C41 C40 C39 118.3(19) . . ?
C41 C40 H40 120.8 . . ?
C40 C41 H41 120.5 . . ?
C42 C41 C40 119.0(18) . . ?
C42 C41 H41 120.5 . . ?
N9 C42 C41 123.8(19) . . ?
N9 C42 H42 118.1 . . ?
C41 C42 H42 118.1 . . ?
F5B P1 F1 87.7(4) . . ?
F5B P1 F2 92.1(4) . . ?
F5B P1 F3B 95.9(5) . . ?
F5B P1 F4B 89.5(5) . . ?
F1 P1 F2 179.72(11) . . ?
F1 P1 F4B 94.7(4) . . ?
F1 P1 F3A 94.0(3) . . ?
F1 P1 F5A 86.4(3) . . ?
F1 P1 F6C 86.8(4) . . ?
F2 P1 F4B 85.4(4) . . ?
F2 P1 F3A 85.8(3) . . ?
F2 P1 F5A 93.5(3) . . ?
F2 P1 F6C 93.3(4) . . ?
F3B P1 F1 84.4(3) . . ?
F3B P1 F2 95.5(3) . . ?
F3B P1 F4B 174.4(6) . . ?
F4A P1 F1 89.2(4) . . ?
F4A P1 F2 91.0(4) . . ?
F4A P1 F3A 174.1(5) . . ?
F4A P1 F5A 87.7(4) . . ?
F6A P1 F1 94.9(4) . . ?
F6A P1 F2 85.3(4) . . ?
F6A P1 F4A 93.0(4) . . ?
F6A P1 F3A 91.7(4) . . ?
F6A P1 F5A 178.6(5) . . ?
F3A P1 F5A 87.5(3) . . ?
F4C P1 F1 87.0(3) . . ?
F4C P1 F2 93.3(3) . . ?
F4C P1 F6C 92.2(5) . . ?
F4C P1 F5C 94.3(5) . . ?
F5C P1 F1 90.7(4) . . ?
F5C P1 F2 89.2(4) . . ?
F5C P1 F6C 172.9(5) . . ?
N1S C1S C2S 177.4(5) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N1S C3S C4S 174.6(15) . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?

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
Co01 N1 C1 C2 -174.74(13) . . . . ?
Co01 N1 C5 C4 174.98(13) . . . . ?
Co01 N1 C5 C6 -3.57(19) . . . . ?
Co01 N3 C10 S1 -4.92(18) . . . . ?
Co01 N3 C10 C11 178.49(14) . . . . ?
Co01 N3 C14 C13 -178.43(14) . . . . ?
Co01 N4 C15 C16 178.1(13) . . . . ?
Co01 N4 C19 C18 -178.6(9) . . . . ?
Co01 N4 C19 C20 -1.0(15) . . . . ?
Co01 N6 C24 S2 -5.3(4) . . . . ?
Co01 N6 C24 C25 176.8(4) . . . . ?
Co01 N6 C28 C27 -176.1(3) . . . . ?
Co01 N7 C29 C30 175.5(8) . . . . ?
Co01 N7 C33 C32 -176.5(7) . . . . ?
Co01 N7 C33 C34 3.5(7) . . . . ?
Co01 N9 C38 S3 13(5) . . . . ?
Co01 N9 C38 C39 -174(3) . . . . ?
Co01 N9 C42 C41 176(4) . . . . ?
S1 C10 C11 C12 -176.87(15) . . . . ?
O1 S1 N2 Co01 110.93(10) . . . . ?
O1 S1 N2 C6 -59.27(16) . . . . ?
O1 S1 C10 N3 -113.47(14) . . . . ?
O1 S1 C10 C11 63.33(16) . . . . ?
O2 S1 N2 Co01 -116.03(10) . . . . ?
O2 S1 N2 C6 73.77(16) . . . . ?
O2 S1 C10 N3 121.14(14) . . . . ?
O2 S1 C10 C11 -62.07(16) . . . . ?
N1 Co01 N9 C38 -106(4) . . . . ?
N1 Co01 N9 C42 88(5) . . . . ?
N1 C1 C2 C3 0.5(3) . . . . ?
N1 C5 C6 C7 176.32(16) . . . . ?
N1 C5 C6 N2 -3.1(2) . . . . ?
C1 N1 C5 C4 -0.8(2) . . . . ?
C1 N1 C5 C6 -179.39(15) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C2 C3 C4 C9 179.27(18) . . . . ?
C3 C4 C5 N1 0.5(2) . . . . ?
C3 C4 C5 C6 178.99(16) . . . . ?
C3 C4 C9 C8 -177.64(18) . . . . ?
C4 C5 C6 C7 -2.2(3) . . . . ?
C4 C5 C6 N2 178.30(15) . . . . ?
C5 N1 C1 C2 0.3(3) . . . . ?
C5 C4 C9 C8 1.3(3) . . . . ?
C5 C6 C7 C8 3.2(3) . . . . ?
C5 C6 N2 Co01 8.65(18) . . . . ?
C5 C6 N2 S1 179.43(12) . . . . ?
C6 C7 C8 C9 -2.0(3) . . . . ?
C7 C6 N2 Co01 -170.75(15) . . . . ?
C7 C6 N2 S1 0.0(3) . . . . ?
C7 C8 C9 C4 -0.3(3) . . . . ?
C9 C4 C5 N1 -178.50(16) . . . . ?
C9 C4 C5 C6 0.0(3) . . . . ?
N2 Co01 N9 C38 171(4) . . . . ?
N2 Co01 N9 C42 5(5) . . . . ?
N2 S1 C10 N3 3.98(15) . . . . ?
N2 S1 C10 C11 -179.23(15) . . . . ?
N2 C6 C7 C8 -177.44(17) . . . . ?
N3 Co01 N9 C38 84(4) . . . . ?
N3 Co01 N9 C42 -82(5) . . . . ?
N3 C10 C11 C12 -0.3(3) . . . . ?
C10 S1 N2 Co01 -1.51(11) . . . . ?
C10 S1 N2 C6 -171.70(14) . . . . ?
C10 N3 C14 C13 0.9(3) . . . . ?
C10 C11 C12 C13 1.5(3) . . . . ?
C11 C12 C13 C14 -1.5(3) . . . . ?
C12 C13 C14 N3 0.3(3) . . . . ?
C14 N3 C10 S1 175.70(13) . . . . ?
C14 N3 C10 C11 -0.9(3) . . . . ?
S2 C24 C25 C26 -178.6(3) . . . . ?
O3 S2 N5 Co01 114.2(6) . . . . ?
O3 S2 N5 C20 -72.9(9) . . . . ?
O3 S2 C24 N6 -114.5(3) . . . . ?
O3 S2 C24 C25 63.5(4) . . . . ?
O4 S2 N5 Co01 -112.5(6) . . . . ?
O4 S2 N5 C20 60.3(9) . . . . ?
O4 S2 C24 N6 119.5(3) . . . . ?
O4 S2 C24 C25 -62.5(4) . . . . ?
N4 C15 C16 C17 4(2) . . . . ?
N4 C19 C20 C21 -179.0(10) . . . . ?
N4 C19 C20 N5 2.0(13) . . . . ?
C15 N4 C19 C18 4(2) . . . . ?
C15 N4 C19 C20 -178.4(12) . . . . ?
C15 C16 C17 C18 -1(2) . . . . ?
C16 C17 C18 C19 -0.2(19) . . . . ?
C16 C17 C18 C23 -177.8(12) . . . . ?
C17 C18 C19 N4 -1.3(18) . . . . ?
C17 C18 C19 C20 -178.8(10) . . . . ?
C17 C18 C23 C22 -179.2(10) . . . . ?
C18 C19 C20 C21 -1.4(12) . . . . ?
C18 C19 C20 N5 179.7(10) . . . . ?
C19 N4 C15 C16 -5(2) . . . . ?
C19 C18 C23 C22 3.2(13) . . . . ?
C19 C20 C21 C22 1.8(9) . . . . ?
C19 C20 N5 Co01 -2.1(10) . . . . ?
C19 C20 N5 S2 -175.3(7) . . . . ?
C20 C21 C22 C23 0.3(7) . . . . ?
C21 C20 N5 Co01 179.0(6) . . . . ?
C21 C20 N5 S2 5.8(14) . . . . ?
C21 C22 C23 C18 -2.9(8) . . . . ?
C23 C18 C19 N4 176.4(11) . . . . ?
C23 C18 C19 C20 -1.1(15) . . . . ?
N5 S2 C24 N6 2.3(5) . . . . ?
N5 S2 C24 C25 -179.7(5) . . . . ?
N5 C20 C21 C22 -179.4(8) . . . . ?
N6 C24 C25 C26 -0.8(6) . . . . ?
C24 S2 N5 Co01 1.6(7) . . . . ?
C24 S2 N5 C20 174.5(8) . . . . ?
C24 N6 C28 C27 -0.3(4) . . . . ?
C24 C25 C26 C27 0.4(6) . . . . ?
C25 C26 C27 C28 0.0(6) . . . . ?
C26 C27 C28 N6 -0.1(5) . . . . ?
C28 N6 C24 S2 178.6(3) . . . . ?
C28 N6 C24 C25 0.8(5) . . . . ?
S3 C38 C39 C40 179(3) . . . . ?
O5 S3 N8 Co01 112.8(17) . . . . ?
O5 S3 N8 C34 -67(3) . . . . ?
O5 S3 C38 N9 -124(3) . . . . ?
O5 S3 C38 C39 62(3) . . . . ?
O6 S3 N8 Co01 -115.1(17) . . . . ?
O6 S3 N8 C34 65(3) . . . . ?
O6 S3 C38 N9 110(3) . . . . ?
O6 S3 C38 C39 -64(3) . . . . ?
N7 C29 C30 C31 0.0 . . . . ?
N7 C33 C34 C35 180.0 . . . . ?
N7 C33 C34 N8 0.5(17) . . . . ?
C29 N7 C33 C32 0.0 . . . . ?
C29 N7 C33 C34 180.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C30 C31 C32 C37 180.0 . . . . ?
C31 C32 C33 N7 0.0 . . . . ?
C31 C32 C33 C34 180.0 . . . . ?
C31 C32 C37 C36 180.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C32 C33 C34 N8 -179.5(17) . . . . ?
C33 N7 C29 C30 0.0 . . . . ?
C33 C32 C37 C36 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C33 C34 N8 Co01 -5(3) . . . . ?
C33 C34 N8 S3 175(2) . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C34 N8 Co01 175.8(9) . . . . ?
C35 C34 N8 S3 -5(4) . . . . ?
C35 C36 C37 C32 0.0 . . . . ?
C37 C32 C33 N7 180.0 . . . . ?
C37 C32 C33 C34 0.0 . . . . ?
N8 Co01 N9 C38 -10(4) . . . . ?
N8 Co01 N9 C42 -176(5) . . . . ?
N8 S3 C38 N9 -8(4) . . . . ?
N8 S3 C38 C39 179(3) . . . . ?
N8 C34 C35 C36 179(2) . . . . ?
N9 C38 C39 C40 6(6) . . . . ?
C38 S3 N8 Co01 1(2) . . . . ?
C38 S3 N8 C34 -179(3) . . . . ?
C38 N9 C42 C41 10(7) . . . . ?
C38 C39 C40 C41 -7(6) . . . . ?
C39 C40 C41 C42 9(7) . . . . ?
C40 C41 C42 N9 -11(7) . . . . ?
C42 N9 C38 S3 180(4) . . . . ?
C42 N9 C38 C39 -7(7) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.202
_oxdiff_exptl_absorpt_empirical_full_min 0.907
# start Validation Reply Form
_vrf_PLAT088_coml53pf6           
;
PROBLEM: Poor Data / Parameter Ratio ....................       9.39 Note  
RESPONSE: Positional disorder in one ligand, the acetonitrile solvent, and
PF6 anion required a large number of parameters to arrive at a satisfactory
model.
;
_vrf_PLAT220_coml53pf6           
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.9 Ratio 
RESPONSE: Some C atoms in the disordered ligand overlapped with other C, S
or O atoms.
;
