# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_s3036a
_database_code_depnum_ccdc_archive 'CCDC 1994620'
loop_
_audit_author_name
_audit_author_address
'Franz A. Mautner'
;Technische Universitaet Graz
Austria
;
_audit_update_record             
;
2020-04-03 deposited with the CCDC.	2020-07-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            '[Co(LN5)(NCS)])(ClO4)(MeOH)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H32 Co N7 O2 S, C H4 O, Cl O4'
_chemical_formula_sum            'C24 H36 Cl Co N7 O7 S'
_chemical_formula_weight         661.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.7995(11)
_cell_length_b                   30.469(2)
_cell_length_c                   10.9422(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.595(2)
_cell_angle_gamma                90
_cell_volume                     2930.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9856
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      26.30

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_F_000             1380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.803
_shelx_estimated_absorpt_T_min   0.789
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7622
_exptl_absorpt_correction_T_max  0.9879
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23245
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.337
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5970
_reflns_number_gt                5401
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0397P)²+13.1629P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5970
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0982
_refine_ls_wR_factor_ref         0.1919
_refine_ls_wR_factor_gt          0.1881
_refine_ls_goodness_of_fit_ref   1.362
_refine_ls_restrained_S_all      1.362
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
O1 O -0.0388(14) 0.3433(3) 0.2110(12) 0.061(3) Uani 0.683(12) 1 d . . P A 1
O2 O 0.2115(11) 0.3215(4) 0.2255(12) 0.062(3) Uani 0.683(12) 1 d . . P A 1
O3 O 0.0283(9) 0.2771(3) 0.1274(7) 0.041(2) Uani 0.683(12) 1 d . . P A 1
O4 O 0.0291(9) 0.2861(3) 0.3401(7) 0.053(3) Uani 0.683(12) 1 d . . P A 1
O8 O 0.083(3) 0.3283(8) 0.3359(18) 0.083(9) Uani 0.317(12) 1 d . . P A 2
O9 O 0.114(3) 0.2661(6) 0.226(3) 0.096(12) Uani 0.317(12) 1 d . . P A 2
O10 O -0.067(3) 0.3210(12) 0.170(2) 0.084(12) Uani 0.317(12) 1 d . . P A 2
O11 O 0.1931(18) 0.3335(6) 0.151(2) 0.041(5) Uani 0.317(12) 1 d . . P A 2
Co1 Co 0.38824(8) 0.62670(2) 0.21319(7) 0.0180(2) Uani 1 1 d . . . . .
S1 S 0.86385(16) 0.55326(5) 0.29503(14) 0.0276(4) Uani 1 1 d . . . . .
Cl1 Cl 0.06523(18) 0.30773(5) 0.22388(14) 0.0320(4) Uani 1 1 d . . . . .
O5 O 0.3577(5) 0.79903(14) 0.1586(4) 0.0285(9) Uani 1 1 d . . . . .
O6 O 0.5909(5) 0.80503(16) 0.0095(4) 0.0369(11) Uani 1 1 d . . . . .
O7 O 0.3149(7) 0.40697(19) 0.3281(6) 0.0637(17) Uani 1 1 d . . . . .
H7 H 0.285530 0.380773 0.323162 0.096 Uiso 1 1 calc R U . . .
N1 N 0.2970(5) 0.60547(17) 0.0477(4) 0.0231(10) Uani 1 1 d . . . . .
N2 N 0.1428(5) 0.60085(16) 0.0312(4) 0.0216(10) Uani 1 1 d . . . . .
N3 N 0.1986(5) 0.67304(15) 0.2407(4) 0.0188(10) Uani 1 1 d . . . . .
N4 N 0.4859(5) 0.68564(16) 0.1624(4) 0.0220(10) Uani 1 1 d . . . . .
N5 N 0.2148(5) 0.59859(15) 0.4353(4) 0.0190(10) Uani 1 1 d . . . . .
N6 N 0.2963(5) 0.58525(15) 0.3389(4) 0.0199(10) Uani 1 1 d . . . . .
N7 N 0.5979(5) 0.59930(16) 0.2350(5) 0.0245(11) Uani 1 1 d . . . . .
C1 C 0.1053(7) 0.5688(2) -0.0496(5) 0.0260(13) Uani 1 1 d . . . . .
C2 C 0.2414(7) 0.5522(2) -0.0877(5) 0.0309(14) Uani 1 1 d . . . . .
H2 H 0.253553 0.528858 -0.144098 0.037 Uiso 1 1 calc R U . . .
C3 C -0.0542(7) 0.5564(2) -0.0836(6) 0.0333(15) Uani 1 1 d . . . . .
H3A H -0.109955 0.551577 -0.009264 0.050 Uiso 1 1 calc R U . . .
H3B H -0.055134 0.529461 -0.132399 0.050 Uiso 1 1 calc R U . . .
H3C H -0.102926 0.580134 -0.131626 0.050 Uiso 1 1 calc R U . . .
C4 C 0.5247(7) 0.5715(2) -0.0410(6) 0.0318(15) Uani 1 1 d . . . . .
H4A H 0.576487 0.597394 -0.005997 0.048 Uiso 1 1 calc R U . . .
H4B H 0.546141 0.569056 -0.127804 0.048 Uiso 1 1 calc R U . . .
H4C H 0.561426 0.545150 0.002398 0.048 Uiso 1 1 calc R U . . .
C5 C 0.3569(7) 0.5760(2) -0.0279(5) 0.0245(13) Uani 1 1 d . . . . .
C6 C 0.1037(6) 0.6749(2) 0.1244(5) 0.0248(13) Uani 1 1 d . . . . .
H6A H 0.166992 0.686118 0.058772 0.030 Uiso 1 1 calc R U . . .
H6B H 0.019820 0.696018 0.134537 0.030 Uiso 1 1 calc R U . . .
C7 C 0.0363(6) 0.6314(2) 0.0842(5) 0.0259(13) Uani 1 1 d . . . . .
H7A H -0.007793 0.617163 0.155817 0.031 Uiso 1 1 calc R U . . .
H7B H -0.047938 0.637018 0.023213 0.031 Uiso 1 1 calc R U . . .
C8 C 0.1868(6) 0.64486(18) 0.4543(5) 0.0210(12) Uani 1 1 d . . . . .
H8A H 0.285194 0.660315 0.467531 0.025 Uiso 1 1 calc R U . . .
H8B H 0.128256 0.648685 0.528745 0.025 Uiso 1 1 calc R U . . .
C9 C 0.0992(6) 0.66507(19) 0.3457(5) 0.0217(12) Uani 1 1 d . . . . .
H9A H 0.014978 0.645217 0.319130 0.026 Uiso 1 1 calc R U . . .
H9B H 0.054086 0.693238 0.370941 0.026 Uiso 1 1 calc R U . . .
C10 C 0.1666(6) 0.56423(19) 0.5004(5) 0.0218(12) Uani 1 1 d . . . . .
C11 C 0.2214(6) 0.52756(19) 0.4466(5) 0.0232(12) Uani 1 1 d . . . . .
H11 H 0.208499 0.498131 0.472883 0.028 Uiso 1 1 calc R U . . .
C12 C 0.2998(6) 0.5413(2) 0.3457(5) 0.0249(13) Uani 1 1 d . . . . .
C13 C 0.0708(7) 0.5693(2) 0.6082(6) 0.0311(14) Uani 1 1 d . . . . .
H13A H 0.122280 0.588705 0.668283 0.047 Uiso 1 1 calc R U . . .
H13B H 0.054678 0.540498 0.645276 0.047 Uiso 1 1 calc R U . . .
H13C H -0.027586 0.582033 0.581895 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3757(8) 0.5133(2) 0.2550(6) 0.0362(16) Uani 1 1 d . . . . .
H14A H 0.351357 0.524293 0.172286 0.054 Uiso 1 1 calc R U . . .
H14B H 0.339495 0.483005 0.261749 0.054 Uiso 1 1 calc R U . . .
H14C H 0.486029 0.514133 0.271447 0.054 Uiso 1 1 calc R U . . .
C15 C 0.2717(6) 0.71647(19) 0.2616(5) 0.0228(12) Uani 1 1 d . . . . .
H15A H 0.305635 0.719132 0.348760 0.027 Uiso 1 1 calc R U . . .
H15B H 0.196481 0.739959 0.242945 0.027 Uiso 1 1 calc R U . . .
C16 C 0.4063(6) 0.72242(19) 0.1828(5) 0.0208(12) Uani 1 1 d . . . . .
C17 C 0.4431(6) 0.7628(2) 0.1359(5) 0.0241(12) Uani 1 1 d . . . . .
C18 C 0.5668(6) 0.7655(2) 0.0587(5) 0.0279(14) Uani 1 1 d . . . . .
C19 C 0.6507(6) 0.7279(2) 0.0404(5) 0.0289(14) Uani 1 1 d . . . . .
H19 H 0.737421 0.728660 -0.008209 0.035 Uiso 1 1 calc R U . . .
C20 C 0.6071(7) 0.6895(2) 0.0934(5) 0.0275(13) Uani 1 1 d . . . . .
H20 H 0.666491 0.664047 0.080534 0.033 Uiso 1 1 calc R U . . .
C21 C 0.7209(8) 0.8085(3) -0.0667(7) 0.049(2) Uani 1 1 d . . . . .
H21A H 0.813452 0.800267 -0.018922 0.074 Uiso 1 1 calc R U . . .
H21B H 0.730114 0.838742 -0.095641 0.074 Uiso 1 1 calc R U . . .
H21C H 0.706930 0.788716 -0.136960 0.074 Uiso 1 1 calc R U . . .
C22 C 0.4032(8) 0.8220(3) 0.2681(8) 0.050(2) Uani 1 1 d . . . . .
H22A H 0.382644 0.803771 0.339226 0.075 Uiso 1 1 calc R U . . .
H22B H 0.345882 0.849509 0.272332 0.075 Uiso 1 1 calc R U . . .
H22C H 0.512237 0.828517 0.267764 0.075 Uiso 1 1 calc R U . . .
C23 C 0.7069(6) 0.58002(18) 0.2593(5) 0.0211(12) Uani 1 1 d . . . . .
C25 C 0.4294(11) 0.4107(3) 0.4197(9) 0.069(3) Uani 1 1 d . . . . .
H25A H 0.494003 0.435939 0.402627 0.103 Uiso 1 1 calc R U . . .
H25B H 0.491217 0.383886 0.421921 0.103 Uiso 1 1 calc R U . . .
H25C H 0.383636 0.414748 0.498844 0.103 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
O1 Cl1 1.421(11) . ?
O2 Cl1 1.353(9) . ?
O3 Cl1 1.435(7) . ?
O4 Cl1 1.480(8) . ?
O8 Cl1 1.38(2) . ?
O9 Cl1 1.34(2) . ?
O10 Cl1 1.35(2) . ?
O11 Cl1 1.611(16) . ?
Co1 N7 2.029(5) . ?
Co1 N1 2.052(5) . ?
Co1 N6 2.060(5) . ?
Co1 N4 2.077(5) . ?
Co1 N3 2.217(4) . ?
S1 C23 1.636(6) . ?
O5 C17 1.365(7) . ?
O5 C22 1.429(8) . ?
O6 C18 1.339(7) . ?
O6 C21 1.449(8) . ?
O7 C25 1.393(9) . ?
N1 C5 1.346(7) . ?
N1 N2 1.368(6) . ?
N2 C1 1.349(8) . ?
N2 C7 1.459(7) . ?
N3 C15 1.485(7) . ?
N3 C6 1.491(7) . ?
N3 C9 1.495(7) . ?
N4 C20 1.340(7) . ?
N4 C16 1.345(7) . ?
N5 C10 1.346(7) . ?
N5 N6 1.364(6) . ?
N5 C8 1.448(7) . ?
N6 C12 1.341(7) . ?
N7 C23 1.146(7) . ?
C1 C2 1.382(9) . ?
C1 C3 1.484(8) . ?
C2 C5 1.388(9) . ?
C4 C5 1.496(8) . ?
C6 C7 1.508(8) . ?
C8 C9 1.518(8) . ?
C10 C11 1.362(8) . ?
C10 C13 1.488(8) . ?
C11 C12 1.393(8) . ?
C12 C14 1.489(8) . ?
C15 C16 1.507(7) . ?
C16 C17 1.377(8) . ?
C17 C18 1.410(8) . ?
C18 C19 1.384(9) . ?
C19 C20 1.367(9) . ?

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
N7 Co1 N1 106.94(19) . . ?
N7 Co1 N6 92.96(19) . . ?
N1 Co1 N6 104.26(19) . . ?
N7 Co1 N4 90.14(19) . . ?
N1 Co1 N4 100.74(19) . . ?
N6 Co1 N4 152.69(19) . . ?
N7 Co1 N3 158.76(19) . . ?
N1 Co1 N3 93.08(18) . . ?
N6 Co1 N3 88.80(17) . . ?
N4 Co1 N3 78.97(17) . . ?
O9 Cl1 O10 124.4(19) . . ?
O9 Cl1 O8 113.0(18) . . ?
O10 Cl1 O8 108.5(19) . . ?
O2 Cl1 O1 111.9(7) . . ?
O2 Cl1 O3 113.2(5) . . ?
O1 Cl1 O3 107.4(6) . . ?
O2 Cl1 O4 111.6(7) . . ?
O1 Cl1 O4 105.3(6) . . ?
O3 Cl1 O4 107.0(5) . . ?
O9 Cl1 O11 103.7(11) . . ?
O10 Cl1 O11 104.3(11) . . ?
O8 Cl1 O11 99.4(13) . . ?
C17 O5 C22 114.4(5) . . ?
C18 O6 C21 116.1(5) . . ?
C5 N1 N2 105.3(5) . . ?
C5 N1 Co1 127.2(4) . . ?
N2 N1 Co1 119.7(3) . . ?
C1 N2 N1 111.9(5) . . ?
C1 N2 C7 125.5(5) . . ?
N1 N2 C7 122.2(5) . . ?
C15 N3 C6 108.7(4) . . ?
C15 N3 C9 106.9(4) . . ?
C6 N3 C9 109.7(4) . . ?
C15 N3 Co1 105.3(3) . . ?
C6 N3 Co1 107.7(3) . . ?
C9 N3 Co1 118.1(3) . . ?
C20 N4 C16 117.0(5) . . ?
C20 N4 Co1 125.2(4) . . ?
C16 N4 Co1 116.8(4) . . ?
C10 N5 N6 111.5(5) . . ?
C10 N5 C8 128.4(5) . . ?
N6 N5 C8 120.0(4) . . ?
C12 N6 N5 105.5(5) . . ?
C12 N6 Co1 129.8(4) . . ?
N5 N6 Co1 124.7(4) . . ?
C23 N7 Co1 170.2(5) . . ?
N2 C1 C2 105.9(5) . . ?
N2 C1 C3 123.3(6) . . ?
C2 C1 C3 130.9(6) . . ?
C1 C2 C5 107.0(5) . . ?
N1 C5 C2 109.9(5) . . ?
N1 C5 C4 122.3(5) . . ?
C2 C5 C4 127.8(6) . . ?
N3 C6 C7 114.4(5) . . ?
N2 C7 C6 115.2(5) . . ?
N5 C8 C9 111.5(4) . . ?
N3 C9 C8 111.9(4) . . ?
N5 C10 C11 106.5(5) . . ?
N5 C10 C13 122.8(5) . . ?
C11 C10 C13 130.7(6) . . ?
C10 C11 C12 107.1(5) . . ?
N6 C12 C11 109.5(5) . . ?
N6 C12 C14 123.1(5) . . ?
C11 C12 C14 127.5(6) . . ?
N3 C15 C16 111.5(5) . . ?
N4 C16 C17 123.3(5) . . ?
N4 C16 C15 115.0(5) . . ?
C17 C16 C15 121.6(5) . . ?
O5 C17 C16 121.0(5) . . ?
O5 C17 C18 120.5(5) . . ?
C16 C17 C18 118.5(6) . . ?
O6 C18 C19 126.3(5) . . ?
O6 C18 C17 115.8(6) . . ?
C19 C18 C17 117.9(6) . . ?
C20 C19 C18 119.0(5) . . ?
N4 C20 C19 124.1(6) . . ?
N7 C23 S1 179.0(6) . . ?

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
C5 N1 N2 C1 1.6(6) . . . . ?
Co1 N1 N2 C1 -149.8(4) . . . . ?
C5 N1 N2 C7 -171.1(5) . . . . ?
Co1 N1 N2 C7 37.6(6) . . . . ?
C10 N5 N6 C12 -0.7(6) . . . . ?
C8 N5 N6 C12 -179.1(5) . . . . ?
C10 N5 N6 Co1 178.8(4) . . . . ?
C8 N5 N6 Co1 0.4(6) . . . . ?
N1 N2 C1 C2 -0.4(6) . . . . ?
C7 N2 C1 C2 171.9(5) . . . . ?
N1 N2 C1 C3 179.3(5) . . . . ?
C7 N2 C1 C3 -8.3(9) . . . . ?
N2 C1 C2 C5 -0.8(7) . . . . ?
C3 C1 C2 C5 179.4(6) . . . . ?
N2 N1 C5 C2 -2.1(6) . . . . ?
Co1 N1 C5 C2 146.4(4) . . . . ?
N2 N1 C5 C4 177.8(5) . . . . ?
Co1 N1 C5 C4 -33.8(8) . . . . ?
C1 C2 C5 N1 1.8(7) . . . . ?
C1 C2 C5 C4 -178.0(6) . . . . ?
C15 N3 C6 C7 173.5(4) . . . . ?
C9 N3 C6 C7 -69.9(6) . . . . ?
Co1 N3 C6 C7 59.8(5) . . . . ?
C1 N2 C7 C6 -153.9(5) . . . . ?
N1 N2 C7 C6 17.8(7) . . . . ?
N3 C6 C7 N2 -75.6(6) . . . . ?
C10 N5 C8 C9 -117.9(6) . . . . ?
N6 N5 C8 C9 60.1(6) . . . . ?
C15 N3 C9 C8 -85.5(5) . . . . ?
C6 N3 C9 C8 156.8(5) . . . . ?
Co1 N3 C9 C8 32.9(6) . . . . ?
N5 C8 C9 N3 -76.7(6) . . . . ?
N6 N5 C10 C11 1.5(6) . . . . ?
C8 N5 C10 C11 179.6(5) . . . . ?
N6 N5 C10 C13 -177.9(5) . . . . ?
C8 N5 C10 C13 0.2(9) . . . . ?
N5 C10 C11 C12 -1.6(6) . . . . ?
C13 C10 C11 C12 177.7(6) . . . . ?
N5 N6 C12 C11 -0.3(6) . . . . ?
Co1 N6 C12 C11 -179.8(4) . . . . ?
N5 N6 C12 C14 178.7(5) . . . . ?
Co1 N6 C12 C14 -0.7(9) . . . . ?
C10 C11 C12 N6 1.2(7) . . . . ?
C10 C11 C12 C14 -177.8(6) . . . . ?
C6 N3 C15 C16 -77.9(5) . . . . ?
C9 N3 C15 C16 163.8(4) . . . . ?
Co1 N3 C15 C16 37.3(5) . . . . ?
C20 N4 C16 C17 0.5(8) . . . . ?
Co1 N4 C16 C17 -168.6(4) . . . . ?
C20 N4 C16 C15 -179.6(5) . . . . ?
Co1 N4 C16 C15 11.2(6) . . . . ?
N3 C15 C16 N4 -34.2(7) . . . . ?
N3 C15 C16 C17 145.7(5) . . . . ?
C22 O5 C17 C16 88.1(7) . . . . ?
C22 O5 C17 C18 -95.1(7) . . . . ?
N4 C16 C17 O5 179.4(5) . . . . ?
C15 C16 C17 O5 -0.5(8) . . . . ?
N4 C16 C17 C18 2.5(8) . . . . ?
C15 C16 C17 C18 -177.3(5) . . . . ?
C21 O6 C18 C19 -2.1(9) . . . . ?
C21 O6 C18 C17 178.0(6) . . . . ?
O5 C17 C18 O6 -1.1(8) . . . . ?
C16 C17 C18 O6 175.8(5) . . . . ?
O5 C17 C18 C19 179.0(5) . . . . ?
C16 C17 C18 C19 -4.0(8) . . . . ?
O6 C18 C19 C20 -177.2(6) . . . . ?
C17 C18 C19 C20 2.6(9) . . . . ?
C16 N4 C20 C19 -2.1(9) . . . . ?
Co1 N4 C20 C19 166.0(5) . . . . ?
C18 C19 C20 N4 0.5(9) . . . . ?

_refine_diff_density_max         0.910
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_s3038a
_database_code_depnum_ccdc_archive 'CCDC 1994621'
loop_
_audit_author_name
_audit_author_address
'Franz A. Mautner'
;Technische Universitaet Graz
Austria
;
_audit_update_record             
;
2020-04-03 deposited with the CCDC.	2020-07-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_s3038a              
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.16 Report
RESPONSE: Possible unresolved S atom of disordered  NCS group with low split occpancy
;
# Added during the CSD deposition process: Friday 03 April 2020 10:11 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            '[Co(LN5)(NCS)]2(ClO4)2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H34 Co N7 O S, Cl O4'
_chemical_formula_sum            'C24 H34 Cl Co N7 O5 S'
_chemical_formula_weight         627.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.695(3)
_cell_length_b                   15.611(4)
_cell_length_c                   16.090(4)
_cell_angle_alpha                90.601(4)
_cell_angle_beta                 90.574(4)
_cell_angle_gamma                102.657(4)
_cell_volume                     2865.8(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7846
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      26.30

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             1308
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.812
_shelx_estimated_absorpt_T_min   0.829
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8011
_exptl_absorpt_correction_T_max  0.9546
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22934
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.266
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             11541
_reflns_number_gt                8983
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0643P)²+4.0559P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11541
_refine_ls_number_parameters     736
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0696
_refine_ls_wR_factor_ref         0.1637
_refine_ls_wR_factor_gt          0.1534
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S2 S 0.96825(17) 0.39068(15) 0.05193(12) 0.0408(7) Uani 0.675(4) 1 d . . P A 1
C25 C 0.8872(6) 0.3555(5) 0.1319(4) 0.0233(15) Uani 0.675(4) 1 d . . P A 1
S3 S 0.8622(4) 0.4975(3) 0.0947(2) 0.0380(13) Uani 0.325(4) 1 d . . P A 2
C49 C 0.8423(12) 0.4093(11) 0.1513(9) 0.031(4) Uani 0.325(4) 1 d . . P A 2
C1 C -0.1659(4) 0.7132(3) 0.1724(3) 0.0222(9) Uani 1 1 d . . . . .
C2 C -0.1051(4) 0.7606(3) 0.0998(3) 0.0276(10) Uani 1 1 d . . . . .
H2A H -0.089881 0.717360 0.058231 0.033 Uiso 1 1 calc R U . . .
H2B H -0.156724 0.795284 0.073351 0.033 Uiso 1 1 calc R U . . .
C3 C -0.3352(4) 0.6366(3) 0.2432(3) 0.0245(10) Uani 1 1 d . . . . .
C4 C -0.2884(4) 0.6853(3) 0.1755(3) 0.0260(10) Uani 1 1 d . . . . .
C5 C -0.3652(4) 0.7079(4) 0.1067(3) 0.0426(14) Uani 1 1 d . . . . .
H5A H -0.446255 0.675938 0.114560 0.064 Uiso 1 1 calc R U . . .
H5B H -0.337334 0.691324 0.052894 0.064 Uiso 1 1 calc R U . . .
H5C H -0.361809 0.771227 0.107955 0.064 Uiso 1 1 calc R U . . .
C6 C -0.5156(5) 0.6667(5) 0.2845(5) 0.068(2) Uani 1 1 d . . . . .
H6A H -0.482852 0.684101 0.340027 0.101 Uiso 1 1 calc R U . . .
H6B H -0.598891 0.638876 0.288951 0.101 Uiso 1 1 calc R U . . .
H6C H -0.506658 0.718802 0.249629 0.101 Uiso 1 1 calc R U . . .
C7 C -0.3146(4) 0.5564(3) 0.3772(3) 0.0321(11) Uani 1 1 d . . . . .
H7A H -0.250950 0.542783 0.411112 0.048 Uiso 1 1 calc R U . . .
H7B H -0.365079 0.501726 0.356254 0.048 Uiso 1 1 calc R U . . .
H7C H -0.360897 0.588376 0.411279 0.048 Uiso 1 1 calc R U . . .
C8 C -0.2636(4) 0.6125(3) 0.3049(3) 0.0220(9) Uani 1 1 d . . . . .
C9 C -0.1444(4) 0.6426(3) 0.2959(3) 0.0206(9) Uani 1 1 d . . . . .
H9 H -0.093970 0.627473 0.337271 0.025 Uiso 1 1 calc R U . . .
C10 C -0.0122(4) 0.9059(3) 0.1572(3) 0.0259(10) Uani 1 1 d . . . . .
H10A H -0.080750 0.919165 0.127458 0.031 Uiso 1 1 calc R U . . .
H10B H 0.056802 0.952690 0.143635 0.031 Uiso 1 1 calc R U . . .
C11 C -0.0332(4) 0.9096(3) 0.2500(3) 0.0239(10) Uani 1 1 d . . . . .
H11A H -0.069870 0.959535 0.263126 0.029 Uiso 1 1 calc R U . . .
H11B H -0.087354 0.854869 0.267291 0.029 Uiso 1 1 calc R U . . .
C12 C 0.1316(4) 0.9854(3) 0.3474(3) 0.0231(10) Uani 1 1 d . . . . .
C13 C 0.2393(4) 0.9681(3) 0.3683(3) 0.0229(10) Uani 1 1 d . . . . .
H13 H 0.296760 1.001778 0.404780 0.027 Uiso 1 1 calc R U . . .
C14 C 0.0798(4) 1.0605(3) 0.3715(3) 0.0326(11) Uani 1 1 d . . . . .
H14A H 0.079413 1.098628 0.323574 0.049 Uiso 1 1 calc R U . . .
H14B H 0.126569 1.093962 0.416764 0.049 Uiso 1 1 calc R U . . .
H14C H -0.000673 1.038558 0.390169 0.049 Uiso 1 1 calc R U . . .
C15 C 0.2468(4) 0.8914(3) 0.3253(3) 0.0189(9) Uani 1 1 d . . . . .
C16 C 0.3459(4) 0.8446(3) 0.3217(3) 0.0233(10) Uani 1 1 d . . . . .
H16A H 0.330425 0.794697 0.359621 0.035 Uiso 1 1 calc R U . . .
H16B H 0.419145 0.885114 0.338386 0.035 Uiso 1 1 calc R U . . .
H16C H 0.352860 0.823251 0.264905 0.035 Uiso 1 1 calc R U . . .
C17 C 0.0835(4) 0.8402(3) 0.0503(3) 0.0195(9) Uani 1 1 d . . . . .
H17A H 0.065953 0.891890 0.021931 0.023 Uiso 1 1 calc R U . . .
H17B H 0.065105 0.789715 0.010986 0.023 Uiso 1 1 calc R U . . .
C18 C 0.2129(4) 0.8587(3) 0.0729(3) 0.0213(9) Uani 1 1 d . . . . .
H18A H 0.258696 0.893268 0.028462 0.026 Uiso 1 1 calc R U . . .
H18B H 0.226887 0.893761 0.125101 0.026 Uiso 1 1 calc R U . . .
C19 C 0.3256(4) 0.7426(3) 0.0352(3) 0.0222(10) Uani 1 1 d . . . . .
C20 C 0.2331(4) 0.6416(3) 0.1235(3) 0.0204(9) Uani 1 1 d . . . . .
C21 C 0.1867(4) 0.5578(3) 0.1680(3) 0.0272(10) Uani 1 1 d . . . . .
H21A H 0.235376 0.554952 0.217404 0.041 Uiso 1 1 calc R U . . .
H21B H 0.188438 0.507910 0.130977 0.041 Uiso 1 1 calc R U . . .
H21C H 0.105823 0.555674 0.184894 0.041 Uiso 1 1 calc R U . . .
C22 C 0.3162(4) 0.6573(3) 0.0610(3) 0.0241(10) Uani 1 1 d . . . . .
H22 H 0.358784 0.616710 0.039857 0.029 Uiso 1 1 calc R U . . .
C23 C 0.3948(4) 0.7914(3) -0.0326(3) 0.0261(10) Uani 1 1 d . . . . .
H23A H 0.344930 0.789311 -0.082252 0.039 Uiso 1 1 calc R U . . .
H23B H 0.460984 0.764552 -0.045434 0.039 Uiso 1 1 calc R U . . .
H23C H 0.424344 0.852655 -0.015153 0.039 Uiso 1 1 calc R U . . .
C24 C 0.1735(4) 0.6385(3) 0.3725(3) 0.0197(9) Uani 1 1 d . . . . .
C26 C 0.4695(4) 0.3878(3) 0.1937(3) 0.0260(10) Uani 1 1 d . . . . .
C27 C 0.4483(5) 0.4359(4) 0.1159(3) 0.0389(13) Uani 1 1 d . . . . .
H27A H 0.378413 0.402680 0.086662 0.058 Uiso 1 1 calc R U . . .
H27B H 0.516293 0.441960 0.079571 0.058 Uiso 1 1 calc R U . . .
H27C H 0.436497 0.494294 0.131095 0.058 Uiso 1 1 calc R U . . .
C28 C 0.5733(4) 0.3604(3) 0.2056(3) 0.0250(10) Uani 1 1 d . . . . .
H28 H 0.632351 0.374503 0.164786 0.030 Uiso 1 1 calc R U . . .
C29 C 0.3857(4) 0.3671(3) 0.2548(3) 0.0271(10) Uani 1 1 d . . . . .
C30 C 0.1787(4) 0.3279(4) 0.2288(4) 0.0409(13) Uani 1 1 d . . . . .
H30A H 0.189072 0.293171 0.179500 0.061 Uiso 1 1 calc R U . . .
H30B H 0.111961 0.355384 0.219884 0.061 Uiso 1 1 calc R U . . .
H30C H 0.164045 0.289495 0.277144 0.061 Uiso 1 1 calc R U . . .
C31 C 0.4066(4) 0.3241(3) 0.3274(3) 0.0235(10) Uani 1 1 d . . . . .
C32 C 0.3212(5) 0.3104(4) 0.3970(3) 0.0393(13) Uani 1 1 d . . . . .
H32A H 0.265013 0.254356 0.388749 0.059 Uiso 1 1 calc R U . . .
H32B H 0.279295 0.358334 0.398149 0.059 Uiso 1 1 calc R U . . .
H32C H 0.363385 0.309680 0.449881 0.059 Uiso 1 1 calc R U . . .
C33 C 0.5133(4) 0.2970(3) 0.3319(3) 0.0204(9) Uani 1 1 d . . . . .
C34 C 0.5473(4) 0.1037(3) 0.3478(3) 0.0226(9) Uani 1 1 d . . . . .
H34A H 0.471131 0.092907 0.376497 0.027 Uiso 1 1 calc R U . . .
H34B H 0.586014 0.055400 0.362294 0.027 Uiso 1 1 calc R U . . .
C35 C 0.5239(4) 0.1001(3) 0.2544(3) 0.0217(9) Uani 1 1 d . . . . .
H35A H 0.456940 0.050815 0.240933 0.026 Uiso 1 1 calc R U . . .
H35B H 0.502814 0.155227 0.236690 0.026 Uiso 1 1 calc R U . . .
C36 C 0.7562(4) 0.0401(3) 0.1343(3) 0.0239(10) Uani 1 1 d . . . . .
H36 H 0.792032 0.006565 0.097140 0.029 Uiso 1 1 calc R U . . .
C37 C 0.6383(4) 0.0231(3) 0.1562(3) 0.0219(9) Uani 1 1 d . . . . .
C38 C 0.5411(4) -0.0508(3) 0.1315(3) 0.0323(11) Uani 1 1 d . . . . .
H38A H 0.519223 -0.089454 0.178999 0.048 Uiso 1 1 calc R U . . .
H38B H 0.566258 -0.083993 0.085721 0.048 Uiso 1 1 calc R U . . .
H38C H 0.473462 -0.027879 0.113365 0.048 Uiso 1 1 calc R U . . .
C39 C 0.8103(4) 0.1150(3) 0.1774(3) 0.0230(10) Uani 1 1 d . . . . .
C40 C 0.9378(4) 0.1617(4) 0.1792(3) 0.0321(12) Uani 1 1 d . . . . .
H40A H 0.950695 0.208844 0.138243 0.048 Uiso 1 1 calc R U . . .
H40B H 0.986466 0.119905 0.165662 0.048 Uiso 1 1 calc R U . . .
H40C H 0.958975 0.186846 0.234747 0.048 Uiso 1 1 calc R U . . .
C41 C 0.8018(4) 0.1450(3) 0.4335(3) 0.0212(9) Uani 1 1 d . . . . .
H41A H 0.826584 0.108978 0.477683 0.025 Uiso 1 1 calc R U . . .
H41B H 0.793392 0.110764 0.380833 0.025 Uiso 1 1 calc R U . . .
C42 C 0.6854(4) 0.1663(3) 0.4559(3) 0.0200(9) Uani 1 1 d . . . . .
H42A H 0.636360 0.115521 0.484223 0.024 Uiso 1 1 calc R U . . .
H42B H 0.699342 0.217038 0.494974 0.024 Uiso 1 1 calc R U . . .
C43 C 0.9857(4) 0.2590(3) 0.4732(3) 0.0198(9) Uani 1 1 d . . . . .
C44 C 1.0265(4) 0.2068(3) 0.5404(3) 0.0230(10) Uani 1 1 d . . . . .
H44A H 0.979574 0.208651 0.590236 0.035 Uiso 1 1 calc R U . . .
H44B H 1.109206 0.231766 0.553480 0.035 Uiso 1 1 calc R U . . .
H44C H 1.017497 0.145752 0.521524 0.035 Uiso 1 1 calc R U . . .
C45 C 1.0271(4) 0.3439(3) 0.4504(3) 0.0208(9) Uani 1 1 d . . . . .
H45 H 1.094338 0.383274 0.472619 0.025 Uiso 1 1 calc R U . . .
C46 C 0.9523(4) 0.3620(3) 0.3883(3) 0.0207(9) Uani 1 1 d . . . . .
C47 C 0.9563(4) 0.4468(3) 0.3465(3) 0.0286(11) Uani 1 1 d . . . . .
H47A H 1.016389 0.455309 0.303524 0.043 Uiso 1 1 calc R U . . .
H47B H 0.975422 0.494857 0.387490 0.043 Uiso 1 1 calc R U . . .
H47C H 0.879796 0.446317 0.320882 0.043 Uiso 1 1 calc R U . . .
C48 C 0.5477(4) 0.2501(3) 0.4060(3) 0.0224(10) Uani 1 1 d . . . . .
H48A H 0.592110 0.293583 0.446276 0.027 Uiso 1 1 calc R U . . .
H48B H 0.476296 0.217594 0.433686 0.027 Uiso 1 1 calc R U . . .
Co1 Co 0.08264(5) 0.74200(4) 0.22500(3) 0.01660(15) Uani 1 1 d . . . . .
Co2 Co 0.74212(5) 0.26397(4) 0.28271(3) 0.01767(15) Uani 1 1 d . . . . .
N1 N -0.0951(3) 0.6920(2) 0.2325(2) 0.0199(8) Uani 1 1 d . . . . .
N2 N 0.0078(3) 0.8203(2) 0.1248(2) 0.0206(8) Uani 1 1 d . . . . .
N3 N 0.0785(3) 0.9202(2) 0.2956(2) 0.0187(8) Uani 1 1 d . . . . .
N4 N 0.1471(3) 0.8613(2) 0.2808(2) 0.0171(7) Uani 1 1 d . . . . .
N5 N 0.2518(3) 0.7767(2) 0.0837(2) 0.0193(8) Uani 1 1 d . . . . .
N6 N 0.1935(3) 0.7152(2) 0.1377(2) 0.0191(8) Uani 1 1 d . . . . .
N7 N 0.1284(3) 0.6720(2) 0.3212(2) 0.0209(8) Uani 1 1 d . . . . .
N8 N 0.6211(3) 0.1876(2) 0.3804(2) 0.0190(8) Uani 1 1 d . . . . .
N9 N 0.5942(3) 0.3147(2) 0.2724(2) 0.0204(8) Uani 1 1 d . . . . .
N10 N 0.7316(3) 0.1463(2) 0.2233(2) 0.0204(8) Uani 1 1 d . . . . .
N11 N 0.6275(3) 0.0881(2) 0.2095(2) 0.0192(8) Uani 1 1 d . . . . .
N12 N 0.8287(3) 0.3358(3) 0.1906(2) 0.0319(10) Uani 1 1 d . . . . .
N13 N 0.8689(3) 0.2897(2) 0.3720(2) 0.0187(8) Uani 1 1 d . . . . .
N14 N 0.8909(3) 0.2271(2) 0.4244(2) 0.0184(8) Uani 1 1 d . . . . .
Cl1 Cl 0.68885(9) 0.89017(7) 0.40511(7) 0.0234(2) Uani 1 1 d . . . . .
Cl2 Cl 0.25744(9) 0.11254(7) 0.09395(7) 0.0237(2) Uani 1 1 d . . . . .
O1 O 0.8066(3) 0.9365(2) 0.4257(2) 0.0387(9) Uani 1 1 d . . . . .
O2 O 0.6790(3) 0.7982(2) 0.4164(3) 0.0509(11) Uani 1 1 d . . . . .
O3 O 0.6621(4) 0.9072(3) 0.3211(2) 0.0524(11) Uani 1 1 d . . . . .
O4 O 0.6080(3) 0.9203(3) 0.4594(2) 0.0414(9) Uani 1 1 d . . . . .
O5 O 0.2968(4) 0.2060(2) 0.0872(3) 0.0508(11) Uani 1 1 d . . . . .
O6 O 0.1584(3) 0.0809(3) 0.0395(2) 0.0443(10) Uani 1 1 d . . . . .
O7 O 0.3504(3) 0.0714(3) 0.0704(3) 0.0467(10) Uani 1 1 d . . . . .
O8 O 0.2236(3) 0.0902(3) 0.1775(2) 0.0507(11) Uani 1 1 d . . . . .
O9 O 0.2830(3) 0.3949(2) 0.2435(2) 0.0391(9) Uani 1 1 d . . . . .
O10 O -0.4550(3) 0.6063(2) 0.2481(2) 0.0325(8) Uani 1 1 d . . . . .
S1 S 0.23714(10) 0.59077(8) 0.44338(7) 0.0272(3) Uani 1 1 d . . . . .


_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
S2 C25 1.633(7) . ?
C25 N12 1.175(8) . ?
S3 C49 1.634(17) . ?
C49 N12 1.296(17) . ?
C1 N1 1.357(5) . ?
C1 C4 1.404(6) . ?
C1 C2 1.492(6) . ?
C2 N2 1.489(6) . ?
C3 O10 1.380(5) . ?
C3 C4 1.383(7) . ?
C3 C8 1.399(6) . ?
C4 C5 1.512(6) . ?
C6 O10 1.423(6) . ?
C7 C8 1.512(6) . ?
C8 C9 1.380(6) . ?
C9 N1 1.342(5) . ?
C10 N2 1.495(6) . ?
C10 C11 1.519(6) . ?
C11 N3 1.468(5) . ?
C12 N3 1.346(6) . ?
C12 C13 1.384(6) . ?
C12 C14 1.483(6) . ?
C13 C15 1.397(6) . ?
C15 N4 1.352(5) . ?
C15 C16 1.502(6) . ?
C17 N2 1.493(5) . ?
C17 C18 1.516(6) . ?
C18 N5 1.461(5) . ?
C19 N5 1.357(5) . ?
C19 C22 1.380(6) . ?
C19 C23 1.481(6) . ?
C20 N6 1.348(5) . ?
C20 C22 1.392(6) . ?
C20 C21 1.496(6) . ?
C24 N7 1.163(5) . ?
C24 S1 1.630(4) . ?
C26 C28 1.384(6) . ?
C26 C29 1.385(7) . ?
C26 C27 1.513(6) . ?
C28 N9 1.346(6) . ?
C29 O9 1.374(5) . ?
C29 C31 1.400(6) . ?
C30 O9 1.437(6) . ?
C31 C33 1.404(6) . ?
C31 C32 1.494(7) . ?
C33 N9 1.341(6) . ?
C33 C48 1.502(6) . ?
C34 N8 1.489(5) . ?
C34 C35 1.522(6) . ?
C35 N11 1.463(5) . ?
C36 C39 1.378(7) . ?
C36 C37 1.395(6) . ?
C37 N11 1.349(6) . ?
C37 C38 1.478(6) . ?
C39 N10 1.355(5) . ?
C39 C40 1.509(6) . ?
C41 N14 1.474(5) . ?
C41 C42 1.516(6) . ?
C42 N8 1.500(5) . ?
C43 N14 1.352(5) . ?
C43 C45 1.364(6) . ?
C43 C44 1.496(6) . ?
C45 C46 1.393(6) . ?
C46 N13 1.342(5) . ?
C46 C47 1.483(6) . ?
C48 N8 1.492(5) . ?
Co1 N6 2.022(4) . ?
Co1 N7 2.037(4) . ?
Co1 N4 2.044(4) . ?
Co1 N1 2.060(4) . ?
Co1 N2 2.311(3) . ?
Co2 N12 2.012(4) . ?
Co2 N13 2.026(3) . ?
Co2 N10 2.040(4) . ?
Co2 N9 2.061(3) . ?
Co2 N8 2.289(4) . ?
N3 N4 1.367(5) . ?
N5 N6 1.372(5) . ?
N10 N11 1.365(5) . ?
N13 N14 1.362(5) . ?
Cl1 O3 1.425(4) . ?
Cl1 O2 1.429(4) . ?
Cl1 O1 1.441(3) . ?
Cl1 O4 1.443(4) . ?
Cl2 O8 1.431(4) . ?
Cl2 O7 1.431(4) . ?
Cl2 O5 1.436(4) . ?
Cl2 O6 1.440(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N12 C25 S2 175.7(6) . . ?
N12 C49 S3 175.0(13) . . ?
N1 C1 C4 121.7(4) . . ?
N1 C1 C2 115.7(4) . . ?
C4 C1 C2 122.3(4) . . ?
N2 C2 C1 111.6(4) . . ?
O10 C3 C4 119.6(4) . . ?
O10 C3 C8 118.7(4) . . ?
C4 C3 C8 121.5(4) . . ?
C3 C4 C1 117.6(4) . . ?
C3 C4 C5 121.8(4) . . ?
C1 C4 C5 120.7(4) . . ?
C9 C8 C3 116.4(4) . . ?
C9 C8 C7 122.0(4) . . ?
C3 C8 C7 121.5(4) . . ?
N1 C9 C8 124.1(4) . . ?
N2 C10 C11 115.3(4) . . ?
N3 C11 C10 109.8(4) . . ?
N3 C12 C13 106.6(4) . . ?
N3 C12 C14 123.6(4) . . ?
C13 C12 C14 129.8(4) . . ?
C12 C13 C15 106.4(4) . . ?
N4 C15 C13 109.8(4) . . ?
N4 C15 C16 120.5(4) . . ?
C13 C15 C16 129.6(4) . . ?
N2 C17 C18 112.1(3) . . ?
N5 C18 C17 110.6(3) . . ?
N5 C19 C22 106.0(4) . . ?
N5 C19 C23 123.6(4) . . ?
C22 C19 C23 130.4(4) . . ?
N6 C20 C22 109.1(4) . . ?
N6 C20 C21 122.6(4) . . ?
C22 C20 C21 128.3(4) . . ?
C19 C22 C20 107.6(4) . . ?
N7 C24 S1 179.3(4) . . ?
C28 C26 C29 117.1(4) . . ?
C28 C26 C27 120.9(4) . . ?
C29 C26 C27 121.9(4) . . ?
N9 C28 C26 122.9(4) . . ?
O9 C29 C26 117.3(4) . . ?
O9 C29 C31 120.9(4) . . ?
C26 C29 C31 121.7(4) . . ?
C29 C31 C33 116.3(4) . . ?
C29 C31 C32 121.5(4) . . ?
C33 C31 C32 122.2(4) . . ?
N9 C33 C31 122.6(4) . . ?
N9 C33 C48 115.1(4) . . ?
C31 C33 C48 122.3(4) . . ?
N8 C34 C35 115.5(4) . . ?
N11 C35 C34 110.5(3) . . ?
C39 C36 C37 106.5(4) . . ?
N11 C37 C36 105.9(4) . . ?
N11 C37 C38 124.2(4) . . ?
C36 C37 C38 129.8(4) . . ?
N10 C39 C36 110.6(4) . . ?
N10 C39 C40 120.0(4) . . ?
C36 C39 C40 129.3(4) . . ?
N14 C41 C42 109.5(3) . . ?
N8 C42 C41 111.7(3) . . ?
N14 C43 C45 106.5(4) . . ?
N14 C43 C44 123.1(4) . . ?
C45 C43 C44 130.3(4) . . ?
C43 C45 C46 107.1(4) . . ?
N13 C46 C45 109.3(4) . . ?
N13 C46 C47 122.8(4) . . ?
C45 C46 C47 127.8(4) . . ?
N8 C48 C33 110.8(3) . . ?
N6 Co1 N7 99.57(14) . . ?
N6 Co1 N4 111.16(14) . . ?
N7 Co1 N4 94.34(14) . . ?
N6 Co1 N1 127.74(14) . . ?
N7 Co1 N1 95.94(14) . . ?
N4 Co1 N1 117.01(14) . . ?
N6 Co1 N2 87.43(13) . . ?
N7 Co1 N2 172.49(13) . . ?
N4 Co1 N2 85.57(13) . . ?
N1 Co1 N2 77.50(13) . . ?
N12 Co2 N13 98.92(15) . . ?
N12 Co2 N10 94.74(16) . . ?
N13 Co2 N10 113.34(14) . . ?
N12 Co2 N9 95.23(16) . . ?
N13 Co2 N9 128.07(14) . . ?
N10 Co2 N9 114.89(14) . . ?
N12 Co2 N8 172.14(14) . . ?
N13 Co2 N8 87.53(13) . . ?
N10 Co2 N8 86.74(13) . . ?
N9 Co2 N8 77.18(13) . . ?
C9 N1 C1 118.6(4) . . ?
C9 N1 Co1 123.0(3) . . ?
C1 N1 Co1 118.4(3) . . ?
C2 N2 C17 109.1(3) . . ?
C2 N2 C10 110.8(3) . . ?
C17 N2 C10 107.0(3) . . ?
C2 N2 Co1 103.5(3) . . ?
C17 N2 Co1 113.6(2) . . ?
C10 N2 Co1 112.8(2) . . ?
C12 N3 N4 111.9(3) . . ?
C12 N3 C11 129.3(4) . . ?
N4 N3 C11 118.6(3) . . ?
C15 N4 N3 105.3(3) . . ?
C15 N4 Co1 130.9(3) . . ?
N3 N4 Co1 122.2(3) . . ?
C19 N5 N6 111.1(3) . . ?
C19 N5 C18 128.2(4) . . ?
N6 N5 C18 119.4(3) . . ?
C20 N6 N5 106.2(3) . . ?
C20 N6 Co1 130.3(3) . . ?
N5 N6 Co1 123.3(3) . . ?
C24 N7 Co1 168.6(3) . . ?
C34 N8 C48 111.2(3) . . ?
C34 N8 C42 107.4(3) . . ?
C48 N8 C42 108.2(3) . . ?
C34 N8 Co2 113.3(3) . . ?
C48 N8 Co2 103.3(2) . . ?
C42 N8 Co2 113.3(2) . . ?
C33 N9 C28 119.2(4) . . ?
C33 N9 Co2 118.7(3) . . ?
C28 N9 Co2 122.0(3) . . ?
C39 N10 N11 104.8(3) . . ?
C39 N10 Co2 131.6(3) . . ?
N11 N10 Co2 122.4(3) . . ?
C37 N11 N10 112.1(3) . . ?
C37 N11 C35 128.9(4) . . ?
N10 N11 C35 118.9(3) . . ?
C25 N12 Co2 161.1(5) . . ?
C49 N12 Co2 144.6(8) . . ?
C46 N13 N14 105.9(3) . . ?
C46 N13 Co2 131.2(3) . . ?
N14 N13 Co2 122.6(3) . . ?
C43 N14 N13 111.1(4) . . ?
C43 N14 C41 128.3(4) . . ?
N13 N14 C41 119.2(3) . . ?
O3 Cl1 O2 110.3(3) . . ?
O3 Cl1 O1 109.5(2) . . ?
O2 Cl1 O1 109.4(2) . . ?
O3 Cl1 O4 109.3(2) . . ?
O2 Cl1 O4 109.2(3) . . ?
O1 Cl1 O4 109.1(2) . . ?
O8 Cl2 O7 109.9(3) . . ?
O8 Cl2 O5 110.0(3) . . ?
O7 Cl2 O5 109.0(2) . . ?
O8 Cl2 O6 108.8(2) . . ?
O7 Cl2 O6 108.6(2) . . ?
O5 Cl2 O6 110.5(3) . . ?
C29 O9 C30 116.7(4) . . ?
C3 O10 C6 114.7(4) . . ?

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
N1 C1 C2 N2 -34.1(6) . . . . ?
C4 C1 C2 N2 151.2(4) . . . . ?
O10 C3 C4 C1 -178.7(4) . . . . ?
C8 C3 C4 C1 -2.7(7) . . . . ?
O10 C3 C4 C5 1.1(7) . . . . ?
C8 C3 C4 C5 177.1(5) . . . . ?
N1 C1 C4 C3 1.3(7) . . . . ?
C2 C1 C4 C3 175.6(4) . . . . ?
N1 C1 C4 C5 -178.5(4) . . . . ?
C2 C1 C4 C5 -4.2(7) . . . . ?
O10 C3 C8 C9 178.3(4) . . . . ?
C4 C3 C8 C9 2.3(7) . . . . ?
O10 C3 C8 C7 -1.7(7) . . . . ?
C4 C3 C8 C7 -177.7(4) . . . . ?
C3 C8 C9 N1 -0.5(7) . . . . ?
C7 C8 C9 N1 179.5(4) . . . . ?
N2 C10 C11 N3 77.3(5) . . . . ?
N3 C12 C13 C15 1.1(5) . . . . ?
C14 C12 C13 C15 -176.7(4) . . . . ?
C12 C13 C15 N4 -1.2(5) . . . . ?
C12 C13 C15 C16 177.2(4) . . . . ?
N2 C17 C18 N5 81.3(4) . . . . ?
N5 C19 C22 C20 1.8(5) . . . . ?
C23 C19 C22 C20 -175.7(4) . . . . ?
N6 C20 C22 C19 -1.3(5) . . . . ?
C21 C20 C22 C19 176.2(4) . . . . ?
C29 C26 C28 N9 0.7(7) . . . . ?
C27 C26 C28 N9 -177.6(4) . . . . ?
C28 C26 C29 O9 179.5(4) . . . . ?
C27 C26 C29 O9 -2.3(7) . . . . ?
C28 C26 C29 C31 3.1(7) . . . . ?
C27 C26 C29 C31 -178.7(4) . . . . ?
O9 C29 C31 C33 178.8(4) . . . . ?
C26 C29 C31 C33 -4.9(7) . . . . ?
O9 C29 C31 C32 -2.9(7) . . . . ?
C26 C29 C31 C32 173.4(5) . . . . ?
C29 C31 C33 N9 3.3(6) . . . . ?
C32 C31 C33 N9 -175.0(4) . . . . ?
C29 C31 C33 C48 -179.9(4) . . . . ?
C32 C31 C33 C48 1.8(7) . . . . ?
N8 C34 C35 N11 75.9(5) . . . . ?
C39 C36 C37 N11 0.7(5) . . . . ?
C39 C36 C37 C38 -177.1(4) . . . . ?
C37 C36 C39 N10 -1.3(5) . . . . ?
C37 C36 C39 C40 178.2(4) . . . . ?
N14 C41 C42 N8 82.3(4) . . . . ?
N14 C43 C45 C46 1.6(5) . . . . ?
C44 C43 C45 C46 -175.5(4) . . . . ?
C43 C45 C46 N13 -1.5(5) . . . . ?
C43 C45 C46 C47 176.5(4) . . . . ?
N9 C33 C48 N8 -34.7(5) . . . . ?
C31 C33 C48 N8 148.3(4) . . . . ?
C8 C9 N1 C1 -0.9(6) . . . . ?
C8 C9 N1 Co1 176.2(3) . . . . ?
C4 C1 N1 C9 0.4(7) . . . . ?
C2 C1 N1 C9 -174.2(4) . . . . ?
C4 C1 N1 Co1 -176.7(3) . . . . ?
C2 C1 N1 Co1 8.6(5) . . . . ?
C1 C2 N2 C17 159.6(4) . . . . ?
C1 C2 N2 C10 -82.9(4) . . . . ?
C1 C2 N2 Co1 38.3(4) . . . . ?
C18 C17 N2 C2 -150.9(4) . . . . ?
C18 C17 N2 C10 89.2(4) . . . . ?
C18 C17 N2 Co1 -35.9(4) . . . . ?
C11 C10 N2 C2 89.7(4) . . . . ?
C11 C10 N2 C17 -151.5(4) . . . . ?
C11 C10 N2 Co1 -25.9(5) . . . . ?
C13 C12 N3 N4 -0.6(5) . . . . ?
C14 C12 N3 N4 177.3(4) . . . . ?
C13 C12 N3 C11 -175.0(4) . . . . ?
C14 C12 N3 C11 2.9(7) . . . . ?
C10 C11 N3 C12 119.7(5) . . . . ?
C10 C11 N3 N4 -54.4(5) . . . . ?
C13 C15 N4 N3 0.8(4) . . . . ?
C16 C15 N4 N3 -177.7(4) . . . . ?
C13 C15 N4 Co1 -165.0(3) . . . . ?
C16 C15 N4 Co1 16.5(6) . . . . ?
C12 N3 N4 C15 -0.1(4) . . . . ?
C11 N3 N4 C15 174.9(4) . . . . ?
C12 N3 N4 Co1 167.2(3) . . . . ?
C11 N3 N4 Co1 -17.7(5) . . . . ?
C22 C19 N5 N6 -1.7(5) . . . . ?
C23 C19 N5 N6 176.0(4) . . . . ?
C22 C19 N5 C18 -168.2(4) . . . . ?
C23 C19 N5 C18 9.5(7) . . . . ?
C17 C18 N5 C19 111.5(5) . . . . ?
C17 C18 N5 N6 -54.0(5) . . . . ?
C22 C20 N6 N5 0.2(4) . . . . ?
C21 C20 N6 N5 -177.4(4) . . . . ?
C22 C20 N6 Co1 -174.7(3) . . . . ?
C21 C20 N6 Co1 7.6(6) . . . . ?
C19 N5 N6 C20 0.9(4) . . . . ?
C18 N5 N6 C20 168.7(3) . . . . ?
C19 N5 N6 Co1 176.3(3) . . . . ?
C18 N5 N6 Co1 -15.9(5) . . . . ?
C35 C34 N8 C48 91.0(4) . . . . ?
C35 C34 N8 C42 -150.8(4) . . . . ?
C35 C34 N8 Co2 -24.9(4) . . . . ?
C33 C48 N8 C34 -81.2(4) . . . . ?
C33 C48 N8 C42 161.1(3) . . . . ?
C33 C48 N8 Co2 40.7(4) . . . . ?
C41 C42 N8 C34 89.3(4) . . . . ?
C41 C42 N8 C48 -150.6(4) . . . . ?
C41 C42 N8 Co2 -36.7(4) . . . . ?
C31 C33 N9 C28 0.2(6) . . . . ?
C48 C33 N9 C28 -176.8(4) . . . . ?
C31 C33 N9 Co2 -175.9(3) . . . . ?
C48 C33 N9 Co2 7.1(5) . . . . ?
C26 C28 N9 C33 -2.3(7) . . . . ?
C26 C28 N9 Co2 173.6(3) . . . . ?
C36 C39 N10 N11 1.4(5) . . . . ?
C40 C39 N10 N11 -178.2(4) . . . . ?
C36 C39 N10 Co2 -166.4(3) . . . . ?
C40 C39 N10 Co2 14.0(6) . . . . ?
C36 C37 N11 N10 0.2(5) . . . . ?
C38 C37 N11 N10 178.1(4) . . . . ?
C36 C37 N11 C35 -176.9(4) . . . . ?
C38 C37 N11 C35 1.0(7) . . . . ?
C39 N10 N11 C37 -1.0(4) . . . . ?
Co2 N10 N11 C37 168.3(3) . . . . ?
C39 N10 N11 C35 176.4(4) . . . . ?
Co2 N10 N11 C35 -14.3(5) . . . . ?
C34 C35 N11 C37 121.6(4) . . . . ?
C34 C35 N11 N10 -55.3(5) . . . . ?
C45 C46 N13 N14 0.8(5) . . . . ?
C47 C46 N13 N14 -177.3(4) . . . . ?
C45 C46 N13 Co2 -173.1(3) . . . . ?
C47 C46 N13 Co2 8.8(6) . . . . ?
C45 C43 N14 N13 -1.1(4) . . . . ?
C44 C43 N14 N13 176.2(4) . . . . ?
C45 C43 N14 C41 -167.7(4) . . . . ?
C44 C43 N14 C41 9.6(6) . . . . ?
C46 N13 N14 C43 0.2(4) . . . . ?
Co2 N13 N14 C43 174.7(3) . . . . ?
C46 N13 N14 C41 168.2(3) . . . . ?
Co2 N13 N14 C41 -17.3(5) . . . . ?
C42 C41 N14 C43 112.0(4) . . . . ?
C42 C41 N14 N13 -53.6(5) . . . . ?
C26 C29 O9 C30 112.3(5) . . . . ?
C31 C29 O9 C30 -71.3(6) . . . . ?
C4 C3 O10 C6 -86.5(6) . . . . ?
C8 C3 O10 C6 97.5(6) . . . . ?

_refine_diff_density_max         1.632
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.100

