# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1@DCB_SQ
_database_code_depnum_ccdc_archive 'CCDC 1415915'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2015-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H52 Cl14 Co N6 S2'
_chemical_formula_weight         1764.66

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'
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      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                   13.593(5)
_cell_length_b                   17.194(5)
_cell_length_c                   18.450(5)
_cell_angle_alpha                99.319(5)
_cell_angle_beta                 100.076(5)
_cell_angle_gamma                107.842(5)
_cell_volume                     3933(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9852
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      20.74

_exptl_crystal_description       cubic/prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             1790
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.797
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59588
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.152
_diffrn_reflns_theta_max         20.925
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.580
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.580
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.580
_reflns_number_total             8262
_reflns_number_gt                5317
_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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] 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         8262
_refine_ls_number_parameters     386
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1824
_refine_ls_R_factor_gt           0.1485
_refine_ls_wR_factor_ref         0.4104
_refine_ls_wR_factor_gt          0.3876
_refine_ls_goodness_of_fit_ref   1.483
_refine_ls_restrained_S_all      1.483
_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
Co1 Co 1.0000 0.0000 0.0000 0.0294(6) Uani 1 2 d S . P . .
Co2 Co 0.0000 0.5000 0.5000 0.0272(6) Uani 1 2 d S . P . .
N1S N 0.9000(8) -0.1191(5) 0.0023(4) 0.069(3) Uani 1 1 d . . . . .
C1S C 0.8277(9) -0.1792(8) -0.0023(6) 0.059(3) Uiso 1 1 d . . . . .
N1 N 0.8979(4) 0.0560(3) 0.0558(3) 0.0115(14) Uiso 1 1 d . . . . .
N2S N 0.0986(6) 0.6205(5) 0.4946(4) 0.037(2) Uani 1 1 d . . . . .
N2 N 0.1096(4) 0.4452(4) 0.4445(3) 0.0139(15) Uiso 1 1 d . . . . .
C2S C 0.1548(6) 0.6911(7) 0.5089(5) 0.038(2) Uani 1 1 d . . . . .
S1 S 0.7171(3) -0.2526(2) -0.0102(3) 0.1197(18) Uani 1 1 d . . . . .
S2 S 0.2237(3) 0.78543(19) 0.5256(2) 0.0785(11) Uani 1 1 d . . . . .
N3 N 0.0978(6) 0.5060(5) 0.6078(5) 0.044(2) Uani 1 1 d . . . . .
N4 N 0.8905(6) -0.0075(5) -0.1104(4) 0.039(2) Uani 1 1 d . . . . .
C1 C 0.8730(10) 0.1239(6) 0.0364(6) 0.069(3) Uani 1 1 d . . . . .
H1A H 0.8981 0.1460 -0.0036 0.083 Uiso 1 1 calc R U . . .
C2 C 0.8171(7) 0.1573(6) 0.0712(5) 0.040(2) Uiso 1 1 d . . . . .
H2A H 0.8111 0.2085 0.0618 0.048 Uiso 1 1 calc R U . . .
C3 C 0.8561(9) 0.0307(10) 0.1076(7) 0.099(5) Uani 1 1 d . . . . .
H3A H 0.8722 -0.0140 0.1251 0.119 Uiso 1 1 calc R U . . .
C4 C 0.7912(7) 0.0618(7) 0.1397(5) 0.057(3) Uani 1 1 d . . . . .
H4A H 0.7623 0.0380 0.1776 0.068 Uiso 1 1 calc R U . . .
C5 C 0.7673(5) 0.1231(4) 0.1201(4) 0.0095(17) Uiso 1 1 d . . . . .
C6 C 0.7009(8) 0.1641(5) 0.1594(6) 0.044(3) Uani 1 1 d . . . . .
C7 C 0.6426(6) 0.1889(6) 0.1855(5) 0.028(2) Uani 1 1 d . . . . .
C8 C 0.5744(5) 0.2236(4) 0.2219(3) 0.064(3) Uiso 1 1 d G . . . .
C9 C 0.5717(5) 0.2191(5) 0.2962(3) 0.072(4) Uani 1 1 d G . . . .
H9A H 0.6158 0.1947 0.3231 0.087 Uiso 1 1 calc R U . . .
C10 C 0.5044(5) 0.2504(4) 0.3309(3) 0.054(3) Uiso 1 1 d G . . . .
H10A H 0.5026 0.2474 0.3816 0.064 Uiso 1 1 calc R U . . .
C11 C 0.4399(5) 0.2862(4) 0.2914(4) 0.066(4) Uani 1 1 d G . . . .
C12 C 0.4426(5) 0.2907(4) 0.2172(4) 0.063(3) Uani 1 1 d G . . . .
H12A H 0.3984 0.3152 0.1902 0.075 Uiso 1 1 calc R U . . .
C13 C 0.5098(5) 0.2594(4) 0.1825(3) 0.043(2) Uiso 1 1 d G . . . .
H13A H 0.5117 0.2624 0.1317 0.051 Uiso 1 1 calc R U . . .
C14 C 0.3740(10) 0.3231(8) 0.3291(7) 0.064(4) Uiso 1 1 d . . . . .
C15 C 0.3217(12) 0.3442(11) 0.3531(7) 0.110(5) Uani 1 1 d . . . . .
C16 C 0.2384(5) 0.3788(4) 0.3845(4) 0.0060(16) Uiso 1 1 d . . . . .
C17 C 0.1922(9) 0.3426(9) 0.4419(6) 0.086(4) Uani 1 1 d . . . . .
H17A H 0.2124 0.3001 0.4608 0.103 Uiso 1 1 calc R U . . .
C18 C 0.1173(8) 0.3720(7) 0.4686(5) 0.054(3) Uani 1 1 d . . . . .
H18A H 0.0753 0.3458 0.4998 0.065 Uiso 1 1 calc R U . . .
C19 C 0.1551(7) 0.4755(6) 0.3997(5) 0.046(3) Uani 1 1 d . . . . .
H19A H 0.1442 0.5232 0.3850 0.056 Uiso 1 1 calc R U . . .
C20 C 0.2209(7) 0.4420(6) 0.3704(7) 0.067(4) Uani 1 1 d . . . . .
H20A H 0.2565 0.4687 0.3363 0.080 Uiso 1 1 calc R U . . .
C21 C 0.2016(8) 0.5540(6) 0.6291(6) 0.055(3) Uani 1 1 d . . . . .
H21A H 0.2304 0.5914 0.5993 0.066 Uiso 1 1 calc R U . . .
C22 C 0.2655(8) 0.5497(6) 0.6925(5) 0.055(3) Uani 1 1 d . . . . .
H22A H 0.3390 0.5819 0.7030 0.066 Uiso 1 1 calc R U . . .
C23 C 0.2324(8) 0.5026(6) 0.7427(6) 0.050(3) Uiso 1 1 d . . . . .
C24 C 0.1327(7) 0.4587(6) 0.7255(5) 0.047(3) Uani 1 1 d . . . . .
H24A H 0.1002 0.4286 0.7590 0.057 Uiso 1 1 calc R U . . .
C25 C 0.0724(8) 0.4579(6) 0.6520(6) 0.050(3) Uani 1 1 d . . . . .
H25A H 0.0043 0.4153 0.6345 0.060 Uiso 1 1 calc R U . . .
C26 C 0.3102(10) 0.5068(6) 0.8081(8) 0.070(4) Uani 1 1 d . . . . .
C27 C 0.3635(8) 0.5033(7) 0.8695(7) 0.068(3) Uani 1 1 d . . . . .
C28 C 0.4320(10) 0.5010(7) 0.9340(5) 0.056(3) Uani 1 1 d . . . . .
C29 C 0.5394(10) 0.5479(7) 0.9597(7) 0.079(4) Uani 1 1 d . . . . .
H29A H 0.5689 0.5843 0.9295 0.095 Uiso 1 1 calc R U . . .
C30 C 0.3958(8) 0.4521(8) 0.9798(8) 0.081(4) Uani 1 1 d . . . . .
H30A H 0.3229 0.4176 0.9681 0.097 Uiso 1 1 calc R U . . .
C31 C 0.7978(13) -0.0605(9) -0.1332(10) 0.098(5) Uani 1 1 d . . . . .
H31A H 0.7768 -0.1012 -0.1045 0.118 Uiso 1 1 calc R U . . .
C32 C 0.7257(9) -0.0638(7) -0.1955(6) 0.059(3) Uani 1 1 d . . . . .
H32A H 0.6543 -0.1010 -0.2058 0.071 Uiso 1 1 calc R U . . .
C33 C 0.7557(10) -0.0146(8) -0.2421(6) 0.063(3) Uani 1 1 d . . . . .
C34 C 0.8578(8) 0.0478(6) -0.2187(7) 0.059(3) Uani 1 1 d . . . . .
H34A H 0.8784 0.0868 -0.2490 0.071 Uiso 1 1 calc R U . . .
C35 C 0.9265(7) 0.0533(6) -0.1545(5) 0.045(3) Uani 1 1 d . . . . .
H35A H 0.9954 0.0951 -0.1388 0.054 Uiso 1 1 calc R U . . .
C36 C 0.6843(9) -0.0135(7) -0.3085(7) 0.065(3) Uiso 1 1 d . . . . .
C37 C 0.6273(8) -0.0014(7) -0.3581(7) 0.087(5) Uani 1 1 d . . . . .
C38 C 0.5616(8) -0.0038(7) -0.4320(7) 0.066(4) Uani 1 1 d . . . . .
C39 C 0.4739(9) -0.0681(9) -0.4652(7) 0.084(4) Uani 1 1 d . . . . .
H39A H 0.4522 -0.1147 -0.4429 0.101 Uiso 1 1 calc R U . . .
C40 C 0.4105(9) -0.0659(7) -0.5375(6) 0.064(3) Uiso 1 1 d . . . . .
H40A H 0.3494 -0.1131 -0.5637 0.077 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 N1S 2.094(9) . ?
Co1 N1S 2.094(9) 2_755 ?
Co1 N1 2.216(6) . ?
Co1 N1 2.216(6) 2_755 ?
Co1 N4 2.263(6) 2_755 ?
Co1 N4 2.263(6) . ?
Co2 N2S 2.124(8) . ?
Co2 N2S 2.124(8) 2_566 ?
Co2 N3 2.158(9) . ?
Co2 N3 2.158(9) 2_566 ?
Co2 N2 2.288(5) 2_566 ?
Co2 N2 2.288(5) . ?
N1S C1S 1.166(13) . ?
C1S S1 1.605(12) . ?
N1 C3 1.264(14) . ?
N1 C1 1.394(12) . ?
N2S C2S 1.176(11) . ?
N2 C19 1.207(10) . ?
N2 C18 1.428(11) . ?
C2S S2 1.553(11) . ?
N3 C25 1.269(12) . ?
N3 C21 1.346(12) . ?
N4 C31 1.258(15) . ?
N4 C35 1.446(11) . ?
C1 C2 1.280(13) . ?
C2 C5 1.326(11) . ?
C3 C4 1.336(14) . ?
C4 C5 1.280(12) . ?
C5 C6 1.514(13) . ?
C6 C7 1.147(12) . ?
C7 C8 1.448(11) . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C11 C14 1.452(13) . ?
C12 C13 1.3900 . ?
C14 C15 1.025(17) . ?
C15 C16 1.582(19) . ?
C16 C20 1.238(12) . ?
C16 C17 1.453(13) . ?
C17 C18 1.394(14) . ?
C19 C20 1.345(12) . ?
C21 C22 1.357(13) . ?
C22 C23 1.373(13) . ?
C23 C24 1.286(13) . ?
C23 C26 1.434(16) . ?
C24 C25 1.452(13) . ?
C26 C27 1.255(16) . ?
C27 C28 1.391(15) . ?
C28 C30 1.336(16) . ?
C28 C29 1.384(16) . ?
C29 C30 1.295(16) 2_667 ?
C30 C29 1.295(16) 2_667 ?
C31 C32 1.355(17) . ?
C32 C33 1.329(14) . ?
C33 C34 1.411(15) . ?
C33 C36 1.430(16) . ?
C34 C35 1.345(13) . ?
C36 C37 1.180(15) . ?
C37 C38 1.481(15) . ?
C38 C39 1.317(15) . ?
C38 C40 1.382(14) 2_654 ?
C39 C40 1.469(15) . ?
C40 C38 1.382(14) 2_654 ?

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
N1S Co1 N1S 180.0(3) . 2_755 ?
N1S Co1 N1 89.0(3) . . ?
N1S Co1 N1 91.0(3) 2_755 . ?
N1S Co1 N1 91.0(3) . 2_755 ?
N1S Co1 N1 89.0(3) 2_755 2_755 ?
N1 Co1 N1 180.0 . 2_755 ?
N1S Co1 N4 90.8(3) . 2_755 ?
N1S Co1 N4 89.2(3) 2_755 2_755 ?
N1 Co1 N4 93.9(2) . 2_755 ?
N1 Co1 N4 86.1(2) 2_755 2_755 ?
N1S Co1 N4 89.2(3) . . ?
N1S Co1 N4 90.8(3) 2_755 . ?
N1 Co1 N4 86.1(2) . . ?
N1 Co1 N4 93.9(2) 2_755 . ?
N4 Co1 N4 180.0(2) 2_755 . ?
N2S Co2 N2S 180.0 . 2_566 ?
N2S Co2 N3 92.5(3) . . ?
N2S Co2 N3 87.5(3) 2_566 . ?
N2S Co2 N3 87.5(3) . 2_566 ?
N2S Co2 N3 92.5(3) 2_566 2_566 ?
N3 Co2 N3 180.0 . 2_566 ?
N2S Co2 N2 92.2(2) . 2_566 ?
N2S Co2 N2 87.8(2) 2_566 2_566 ?
N3 Co2 N2 92.6(2) . 2_566 ?
N3 Co2 N2 87.4(2) 2_566 2_566 ?
N2S Co2 N2 87.8(2) . . ?
N2S Co2 N2 92.2(2) 2_566 . ?
N3 Co2 N2 87.4(2) . . ?
N3 Co2 N2 92.6(2) 2_566 . ?
N2 Co2 N2 180.0 2_566 . ?
C1S N1S Co1 165.7(9) . . ?
N1S C1S S1 171.0(10) . . ?
C3 N1 C1 112.9(9) . . ?
C3 N1 Co1 124.7(7) . . ?
C1 N1 Co1 122.5(6) . . ?
C2S N2S Co2 164.8(7) . . ?
C19 N2 C18 124.4(7) . . ?
C19 N2 Co2 123.0(6) . . ?
C18 N2 Co2 112.6(5) . . ?
N2S C2S S2 176.8(9) . . ?
C25 N3 C21 111.9(9) . . ?
C25 N3 Co2 126.0(7) . . ?
C21 N3 Co2 121.2(7) . . ?
C31 N4 C35 118.9(9) . . ?
C31 N4 Co1 122.2(8) . . ?
C35 N4 Co1 118.9(5) . . ?
C2 C1 N1 121.4(9) . . ?
C1 C2 C5 122.6(9) . . ?
N1 C3 C4 125.3(13) . . ?
C5 C4 C3 121.1(11) . . ?
C4 C5 C2 116.0(8) . . ?
C4 C5 C6 122.4(7) . . ?
C2 C5 C6 120.8(7) . . ?
C7 C6 C5 173.7(9) . . ?
C6 C7 C8 176.6(9) . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C7 119.7(5) . . ?
C13 C8 C7 120.3(5) . . ?
C10 C9 C8 120.0 . . ?
C9 C10 C11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 C14 120.0(6) . . ?
C10 C11 C14 119.9(6) . . ?
C11 C12 C13 120.0 . . ?
C12 C13 C8 120.0 . . ?
C15 C14 C11 174.7(16) . . ?
C14 C15 C16 175.7(14) . . ?
C20 C16 C17 117.7(8) . . ?
C20 C16 C15 123.5(8) . . ?
C17 C16 C15 118.1(8) . . ?
C18 C17 C16 118.1(10) . . ?
C17 C18 N2 113.7(9) . . ?
N2 C19 C20 120.5(9) . . ?
C16 C20 C19 124.7(10) . . ?
N3 C21 C22 120.8(9) . . ?
C21 C22 C23 125.3(10) . . ?
C24 C23 C22 115.2(10) . . ?
C24 C23 C26 126.7(10) . . ?
C22 C23 C26 118.1(10) . . ?
C23 C24 C25 116.1(9) . . ?
N3 C25 C24 129.3(10) . . ?
C27 C26 C23 169.2(12) . . ?
C26 C27 C28 173.8(13) . . ?
C30 C28 C29 112.9(10) . . ?
C30 C28 C27 120.6(12) . . ?
C29 C28 C27 126.5(10) . . ?
C30 C29 C28 127.6(11) 2_667 . ?
C29 C30 C28 119.5(11) 2_667 . ?
N4 C31 C32 124.9(12) . . ?
C33 C32 C31 119.4(11) . . ?
C32 C33 C34 117.9(10) . . ?
C32 C33 C36 123.0(12) . . ?
C34 C33 C36 118.4(10) . . ?
C35 C34 C33 121.5(10) . . ?
C34 C35 N4 116.8(8) . . ?
C37 C36 C33 170.6(13) . . ?
C36 C37 C38 165.3(15) . . ?
C39 C38 C40 120.5(10) . 2_654 ?
C39 C38 C37 120.8(9) . . ?
C40 C38 C37 118.4(9) 2_654 . ?
C38 C39 C40 118.3(10) . . ?
C38 C40 C39 121.1(10) 2_654 . ?

_refine_diff_density_max         1.669
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.139

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.044 -0.022 0.355 2570 1480 ' '
_platon_squeeze_details          
;
;

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichlorobenzene/methanol solution  4:1'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_1@DCB
_database_code_depnum_ccdc_archive 'CCDC 1415916'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2015-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H52 Cl14 Co N6 S2'
_chemical_formula_weight         1764.66

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'
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      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                   13.593(5)
_cell_length_b                   17.194(5)
_cell_length_c                   18.450(5)
_cell_angle_alpha                99.319(5)
_cell_angle_beta                 100.076(5)
_cell_angle_gamma                107.842(5)
_cell_volume                     3933(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9852
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      20.74

_exptl_crystal_description       cubic/prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             1790
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.797
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59588
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.152
_diffrn_reflns_theta_max         20.925
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.580
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.580
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.580
_reflns_number_total             8262
_reflns_number_gt                5878
_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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    CrystalMaker
_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)+(0.2000P)²] 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         8262
_refine_ls_number_parameters     659
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.2422
_refine_ls_R_factor_gt           0.2181
_refine_ls_wR_factor_ref         0.5584
_refine_ls_wR_factor_gt          0.5409
_refine_ls_goodness_of_fit_ref   2.434
_refine_ls_restrained_S_all      2.435
_refine_ls_shift/su_max          0.002
_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
Co1 Co 1.0000 0.0000 0.0000 0.0174(9) Uani 1 2 d S . P . .
Co2 Co 0.0000 0.5000 0.5000 0.0190(9) Uani 1 2 d S . P . .
N1S N 0.8999(11) -0.1181(8) 0.0049(7) 0.025(3) Uani 1 1 d . . . . .
C1S C 0.8297(14) -0.1756(11) -0.0047(9) 0.032(4) Uani 1 1 d . . . . .
N1 N 0.8950(7) 0.0548(6) 0.0568(5) 0.001(2) Uiso 1 1 d . . . . .
N2S N 0.0967(11) 0.6194(9) 0.4984(7) 0.032(3) Uani 1 1 d . . . . .
N2 N 0.1057(8) 0.4431(6) 0.4453(6) 0.006(2) Uiso 1 1 d . . . . .
C2S C 0.1522(12) 0.6882(12) 0.5080(8) 0.028(4) Uani 1 1 d . . . . .
S1 S 0.7178(5) -0.2526(4) -0.0112(4) 0.091(2) Uani 1 1 d . . . . .
S2 S 0.2254(4) 0.7859(3) 0.5238(3) 0.0638(17) Uani 1 1 d . . . . .
N3 N 0.0997(9) 0.5057(8) 0.6102(7) 0.024(3) Uani 1 1 d . . . . .
N4 N 0.8934(9) -0.0078(8) -0.1100(6) 0.021(3) Uani 1 1 d . . . . .
C1 C 0.8827(14) 0.1239(10) 0.0351(9) 0.037(4) Uani 1 1 d . . . . .
H1A H 0.9215 0.1499 0.0022 0.044 Uiso 1 1 calc R U . . .
C2 C 0.8133(15) 0.1533(12) 0.0626(11) 0.049(5) Uani 1 1 d . . . . .
H2A H 0.7945 0.1961 0.0432 0.059 Uiso 1 1 calc R U . . .
C3 C 0.8525(17) 0.0290(12) 0.1089(10) 0.053(5) Uani 1 1 d . . . . .
H3A H 0.8699 -0.0145 0.1279 0.063 Uiso 1 1 calc R U . . .
C4 C 0.7864(14) 0.0589(11) 0.1379(10) 0.042(5) Uani 1 1 d . . . . .
H4A H 0.7526 0.0326 0.1728 0.051 Uiso 1 1 calc R U . . .
C5 C 0.7660 0.1223 0.1207 0.030 Uiso 1 1 d . . . . .
C6 C 0.7010(16) 0.1628(12) 0.1534(11) 0.047(5) Uani 1 1 d . . . . .
C7 C 0.6394(13) 0.1846(10) 0.1808(9) 0.028(4) Uani 1 1 d . . . . .
C8 C 0.5690(12) 0.2203(10) 0.2198(11) 0.043(5) Uani 1 1 d . . . . .
C9 C 0.5686(12) 0.2157(10) 0.2935(10) 0.035(4) Uani 1 1 d . . . . .
H9A H 0.6147 0.1920 0.3196 0.042 Uiso 1 1 calc R U . . .
C10 C 0.5036(12) 0.2444(12) 0.3296(10) 0.045(5) Uani 1 1 d . . . . .
H10A H 0.5010 0.2394 0.3798 0.054 Uiso 1 1 calc R U . . .
C11 C 0.4391(13) 0.2826(10) 0.2888(10) 0.040(5) Uani 1 1 d . . . . .
C12 C 0.4411(12) 0.2877(10) 0.2163(10) 0.033(4) Uani 1 1 d . . . . .
H12A H 0.3987 0.3143 0.1906 0.040 Uiso 1 1 calc R U . . .
C13 C 0.5025(13) 0.2554(10) 0.1813(10) 0.035(4) Uani 1 1 d . . . . .
H13A H 0.5007 0.2563 0.1298 0.043 Uiso 1 1 calc R U . . .
C14 C 0.3612(14) 0.3139(12) 0.3244(12) 0.046(5) Uani 1 1 d . . . . .
C15 C 0.3081(16) 0.3393(13) 0.3545(12) 0.055(6) Uani 1 1 d . . . . .
C16 C 0.2377 0.3771 0.3846 0.030 Uiso 1 1 d . . . . .
C17 C 0.1842(13) 0.3394(12) 0.4395(10) 0.043(5) Uani 1 1 d . . . . .
H17A H 0.1946 0.2920 0.4552 0.052 Uiso 1 1 calc R U . . .
C18 C 0.1203(14) 0.3758(11) 0.4659(10) 0.043(5) Uani 1 1 d . . . . .
H18A H 0.0834 0.3530 0.5010 0.051 Uiso 1 1 calc R U . . .
C19 C 0.1490(13) 0.4728(11) 0.3983(11) 0.043(5) Uani 1 1 d . . . . .
H19A H 0.1346 0.5197 0.3842 0.052 Uiso 1 1 calc R U . . .
C20 C 0.2162(13) 0.4435(12) 0.3648(11) 0.048(5) Uani 1 1 d . . . . .
H20A H 0.2473 0.4690 0.3284 0.057 Uiso 1 1 calc R U . . .
C21 C 0.1969(14) 0.5555(13) 0.6291(10) 0.048(5) Uani 1 1 d . . . . .
H21A H 0.2214 0.5937 0.5989 0.058 Uiso 1 1 calc R U . . .
C22 C 0.2705(14) 0.5539(10) 0.6967(10) 0.037(4) Uiso 1 1 d . . . . .
H22A H 0.3436 0.5870 0.7061 0.045 Uiso 1 1 calc R U . . .
C23 C 0.2393(15) 0.5087(12) 0.7446(9) 0.044(5) Uani 1 1 d . . . . .
C24 C 0.1293(13) 0.4559(10) 0.7236(10) 0.038(4) Uiso 1 1 d . . . . .
H24A H 0.1006 0.4223 0.7561 0.046 Uiso 1 1 calc R U . . .
C25 C 0.0657(13) 0.4542(10) 0.6563(9) 0.033(4) Uani 1 1 d . . . . .
H25A H -0.0052 0.4154 0.6414 0.040 Uiso 1 1 calc R U . . .
C26 C 0.3024(14) 0.5048(9) 0.8079(11) 0.040(5) Uani 1 1 d . . . . .
C27 C 0.3669(15) 0.5055(12) 0.8703(12) 0.052(5) Uani 1 1 d . . . . .
C28 C 0.4305(15) 0.5013(11) 0.9337(9) 0.036(4) Uani 1 1 d . . . . .
C29 C 0.5378(15) 0.5509(12) 0.9561(10) 0.045(5) Uani 1 1 d . . . . .
H29A H 0.5650 0.5871 0.9250 0.053 Uiso 1 1 calc R U . . .
C30 C 0.3926(13) 0.4489(12) 0.9794(10) 0.044(5) Uani 1 1 d . . . . .
H30A H 0.3201 0.4135 0.9669 0.053 Uiso 1 1 calc R U . . .
C31 C 0.7972(14) -0.0602(12) -0.1326(11) 0.046(5) Uani 1 1 d . . . . .
H31A H 0.7742 -0.0995 -0.1030 0.055 Uiso 1 1 calc R U . . .
C32 C 0.7263(15) -0.0630(12) -0.1960(11) 0.051(5) Uani 1 1 d . . . . .
H32A H 0.6564 -0.1032 -0.2084 0.061 Uiso 1 1 calc R U . . .
C33 C 0.7530(12) -0.0104(10) -0.2414(9) 0.031(4) Uiso 1 1 d . . . . .
C34 C 0.8582(12) 0.0464(9) -0.2206(8) 0.026(4) Uani 1 1 d . . . . .
H34A H 0.8829 0.0845 -0.2508 0.032 Uiso 1 1 calc R U . . .
C35 C 0.9251(13) 0.0454(10) -0.1548(9) 0.036(4) Uiso 1 1 d . . . . .
H35A H 0.9962 0.0838 -0.1406 0.043 Uiso 1 1 calc R U . . .
C36 C 0.6829(15) -0.0128(12) -0.3070(11) 0.050(5) Uiso 1 1 d . . . . .
C37 C 0.6242(16) -0.0092(13) -0.3660(12) 0.061(6) Uiso 1 1 d . . . . .
C38 C 0.5585(14) -0.0037(12) -0.4318(10) 0.045(5) Uiso 1 1 d . . . . .
C39 C 0.4777(16) -0.0728(13) -0.4738(11) 0.063(6) Uani 1 1 d . . . . .
H39A H 0.4643 -0.1245 -0.4586 0.076 Uiso 1 1 calc R U . . .
C40 C 0.4136(16) -0.0678(13) -0.5400(11) 0.057(5) Uiso 1 1 d . . . . .
H40A H 0.3507 -0.1138 -0.5657 0.068 Uiso 1 1 calc R U . . .
Cl1 Cl 0.7133(9) 0.2275(7) 0.7749(6) 0.163(5) Uani 1 1 d . . . . .
Cl2 Cl 0.8836(5) 0.2375(4) 0.6810(3) 0.084(2) Uani 1 1 d . . . . .
C1G C 0.851(3) 0.2558(15) 0.8202(14) 0.082(8) Uani 1 1 d . . . . .
C2G C 0.866(3) 0.265(2) 0.892(2) 0.120(11) Uiso 1 1 d . . . . .
H2GA H 0.8114 0.2582 0.9194 0.145 Uiso 1 1 calc R U . . .
C3G C 0.976(4) 0.2886(15) 0.9254(14) 0.146(19) Uani 1 1 d . . . . .
H3GA H 0.9995 0.3066 0.9790 0.176 Uiso 1 1 calc R U . . .
C4G C 1.043(3) 0.287(2) 0.891(2) 0.119(12) Uiso 1 1 d . . . . .
H4GA H 1.1129 0.2976 0.9191 0.143 Uiso 1 1 calc R U . . .
C5G C 1.028(2) 0.2723(17) 0.8189(18) 0.102(9) Uiso 1 1 d . . . . .
H5GA H 1.0825 0.2717 0.7929 0.122 Uiso 1 1 calc R U . . .
C6G C 0.9186(19) 0.2567(14) 0.7816(15) 0.069(7) Uani 1 1 d . . . . .
Cl3 Cl 0.5836(4) 0.5319(4) 0.4229(4) 0.084(2) Uani 1 1 d . . . . .
Cl4 Cl 0.4860(7) 0.5350(5) 0.2566(4) 0.111(3) Uani 1 1 d . . . . .
C7G C 0.4952(14) 0.5810(11) 0.4062(17) 0.070(8) Uani 1 1 d . . . . .
C8G C 0.4666(17) 0.6211(14) 0.4656(14) 0.068(6) Uani 1 1 d . . . . .
H8GA H 0.4930 0.6181 0.5159 0.081 Uiso 1 1 calc R U . . .
C9G C 0.396(2) 0.6677(16) 0.4509(17) 0.098(9) Uani 1 1 d . . . . .
H9GA H 0.3798 0.6984 0.4919 0.117 Uiso 1 1 calc R U . . .
C10G C 0.3522(18) 0.6682(15) 0.3774(14) 0.072(7) Uani 1 1 d . . . . .
H10B H 0.3032 0.6967 0.3675 0.086 Uiso 1 1 calc R U . . .
C11G C 0.381(2) 0.6271(16) 0.3198(14) 0.084(7) Uani 1 1 d . . . . .
H11A H 0.3496 0.6270 0.2695 0.101 Uiso 1 1 calc R U . . .
C12G C 0.4506(17) 0.5862(15) 0.3306(12) 0.066(6) Uani 1 1 d . . . . .
Cl5 Cl 0.2159(6) 0.5033(5) 0.1019(5) 0.116(3) Uani 1 1 d . . . . .
Cl6 Cl 0.0999(7) 0.5200(6) -0.0587(6) 0.134(3) Uani 1 1 d . . . . .
C13G C 0.2856(17) 0.5876(10) 0.0649(12) 0.121(14) Uani 1 1 d G . . . .
C14G C 0.3888(16) 0.6438(13) 0.0945(10) 0.086(7) Uiso 1 1 d G . . . .
H14A H 0.4285 0.6424 0.1418 0.103 Uiso 1 1 calc R U . . .
C15G C 0.4340(14) 0.7022(12) 0.0550(13) 0.154(14) Uiso 1 1 d G . . . .
H15A H 0.5046 0.7406 0.0753 0.185 Uiso 1 1 calc R U . . .
C16G C 0.3760(18) 0.7043(12) -0.0141(13) 0.150(13) Uiso 1 1 d G . . . .
H16A H 0.4069 0.7442 -0.0411 0.180 Uiso 1 1 calc R U . . .
C17G C 0.2728(18) 0.6481(14) -0.0438(10) 0.126(11) Uiso 1 1 d G . . . .
H17B H 0.2331 0.6496 -0.0910 0.151 Uiso 1 1 calc R U . . .
C18G C 0.2275(13) 0.5897(11) -0.0043(13) 0.141(16) Uani 1 1 d G . . . .
Cl8 Cl 0.8746(8) 0.7145(7) 0.8408(6) 0.162(4) Uani 1 1 d D . . . .
Cl7 Cl 1.0372(10) 0.6379(7) 0.7833(9) 0.233(8) Uani 1 1 d D . . . .
C19G C 1.0274(13) 0.7235(9) 0.7420(9) 0.091(8) Uiso 1 1 d DG . . . .
C20G C 1.0678(14) 0.7686(12) 0.6913(10) 0.107(9) Uiso 1 1 d G . . . .
H20B H 1.1187 0.7548 0.6673 0.129 Uiso 1 1 calc R U . . .
C21G C 1.0338(15) 0.8338(11) 0.6756(10) 0.162(14) Uiso 1 1 d G . . . .
H21B H 1.0615 0.8647 0.6409 0.194 Uiso 1 1 calc R U . . .
C22G C 0.9594(14) 0.8540(9) 0.7106(10) 0.068(6) Uiso 1 1 d G . . . .
H22B H 0.9362 0.8986 0.6999 0.081 Uiso 1 1 calc R U . . .
C23G C 0.9190(12) 0.8089(11) 0.7613(9) 0.137(12) Uiso 1 1 d G . . . .
H23A H 0.8681 0.8226 0.7852 0.164 Uiso 1 1 calc R U . . .
C24G C 0.9530(12) 0.7436(9) 0.7770(8) 0.074(7) Uani 1 1 d DG . . . .
Cl11 Cl 0.2179(13) 0.2876(9) 0.6446(11) 0.246(8) Uani 1 1 d . . . . .
Cl12 Cl 0.0301(14) 0.1816(11) 0.5408(9) 0.243(9) Uani 1 1 d . . . . .
C31G C 0.129(2) 0.155(2) 0.5349(19) 0.146(13) Uiso 1 1 d G . . . .
C32G C 0.220(3) 0.2131(15) 0.5847(15) 0.139(12) Uiso 1 1 d G . . . .
C33G C 0.319(2) 0.206(2) 0.5833(18) 0.186(18) Uiso 1 1 d G . . . .
H33A H 0.3813 0.2454 0.6173 0.223 Uiso 1 1 calc R U . . .
C34G C 0.326(3) 0.140(3) 0.532(2) 0.24(2) Uiso 1 1 d G . . . .
H34B H 0.3934 0.1348 0.5311 0.289 Uiso 1 1 calc R U . . .
C35G C 0.235(4) 0.082(2) 0.482(2) 0.25(3) Uiso 1 1 d G . . . .
H35B H 0.2394 0.0368 0.4473 0.302 Uiso 1 1 calc R U . . .
C36G C 0.136(3) 0.089(2) 0.4837(19) 0.46(6) Uiso 1 1 d G . . . .
H36A H 0.0733 0.0493 0.4496 0.547 Uiso 1 1 calc R U . . .
Cl13 Cl 0.2872(17) 0.1984(18) 0.8137(13) 0.410(18) Uani 1 1 d . . . . .
Cl14 Cl 0.0950(9) 0.0778(8) 0.7054(7) 0.166(4) Uani 1 1 d . . . . .
C37G C 0.2210(12) -0.0038(15) 0.6730(15) 0.27(3) Uiso 1 1 d G . . . .
H37A H 0.1566 -0.0478 0.6464 0.329 Uiso 1 1 calc R U . . .
C38G C 0.218(2) 0.0714(19) 0.7121(17) 0.187(17) Uiso 1 1 d G . . . .
C39G C 0.312(3) 0.1357(14) 0.7510(15) 0.146(13) Uiso 1 1 d G . . . .
C40G C 0.409(2) 0.1249(13) 0.7508(16) 0.34(4) Uiso 1 1 d G . . . .
H40B H 0.4737 0.1689 0.7774 0.407 Uiso 1 1 calc R U . . .
C41G C 0.4124(13) 0.0498(14) 0.7118(14) 0.165(15) Uiso 1 1 d G . . . .
H41A H 0.4788 0.0424 0.7117 0.198 Uiso 1 1 calc R U . . .
C42G C 0.3182(14) -0.0146(10) 0.6729(9) 0.049(5) Uiso 1 1 d G . . . .
H42A H 0.3203 -0.0660 0.6462 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 N1S 2.096(15) 2_755 ?
Co1 N1S 2.096(15) . ?
Co1 N4 2.237(11) . ?
Co1 N4 2.237(11) 2_755 ?
Co1 N1 2.248(9) . ?
Co1 N1 2.248(9) 2_755 ?
Co2 N2S 2.079(15) 2_566 ?
Co2 N2S 2.079(15) . ?
Co2 N3 2.207(12) 2_566 ?
Co2 N3 2.207(12) . ?
Co2 N2 2.257(10) 2_566 ?
Co2 N2 2.257(10) . ?
N1S C1S 1.107(18) . ?
C1S S1 1.652(19) . ?
N1 C3 1.277(19) . ?
N1 C1 1.361(18) . ?
N2S C2S 1.158(19) . ?
N2 C19 1.22(2) . ?
N2 C18 1.333(19) . ?
C2S S2 1.62(2) . ?
N3 C21 1.28(2) . ?
N3 C25 1.361(19) . ?
N4 C31 1.29(2) . ?
N4 C35 1.353(19) . ?
C1 C2 1.33(2) . ?
C2 C5 1.435(19) . ?
C3 C4 1.31(2) . ?
C4 C5 1.277(18) . ?
C5 C6 1.43(2) . ?
C6 C7 1.17(2) . ?
C7 C8 1.51(3) . ?
C8 C9 1.38(2) . ?
C8 C13 1.39(2) . ?
C9 C10 1.35(2) . ?
C10 C11 1.43(2) . ?
C11 C12 1.36(2) . ?
C11 C14 1.52(3) . ?
C12 C13 1.33(2) . ?
C14 C15 1.13(2) . ?
C15 C16 1.45(2) . ?
C16 C20 1.351(19) . ?
C16 C17 1.469(17) . ?
C17 C18 1.33(2) . ?
C19 C20 1.36(2) . ?
C21 C22 1.47(2) . ?
C22 C23 1.31(2) . ?
C23 C26 1.35(3) . ?
C23 C24 1.44(3) . ?
C24 C25 1.37(2) . ?
C26 C27 1.32(3) . ?
C27 C28 1.35(3) . ?
C28 C30 1.38(2) . ?
C28 C29 1.39(3) . ?
C29 C30 1.38(2) 2_667 ?
C30 C29 1.38(2) 2_667 ?
C31 C32 1.36(2) . ?
C32 C33 1.34(2) . ?
C33 C36 1.39(2) . ?
C33 C34 1.41(2) . ?
C34 C35 1.39(2) . ?
C36 C37 1.25(3) . ?
C37 C38 1.41(3) . ?
C38 C39 1.35(3) . ?
C38 C40 1.38(3) 2_654 ?
C39 C40 1.40(3) . ?
C40 C38 1.38(3) 2_654 ?
Cl1 C1G 1.79(3) . ?
Cl2 C6G 1.78(3) . ?
C1G C6G 1.25(3) . ?
C1G C2G 1.29(4) . ?
C2G C3G 1.42(5) . ?
C3G C4G 1.20(5) . ?
C4G C5G 1.27(4) . ?
C5G C6G 1.45(3) . ?
Cl3 C7G 1.682(19) . ?
Cl4 C12G 1.72(2) . ?
C7G C8G 1.38(3) . ?
C7G C12G 1.45(3) . ?
C8G C9G 1.44(3) . ?
C9G C10G 1.38(3) . ?
C10G C11G 1.36(3) . ?
C11G C12G 1.35(3) . ?
Cl5 C13G 1.779(16) . ?
Cl6 C18G 1.784(19) . ?
C13G C14G 1.3900 . ?
C13G C18G 1.3900 . ?
C14G C15G 1.3900 . ?
C15G C16G 1.3900 . ?
C16G C17G 1.3900 . ?
C17G C18G 1.3900 . ?
Cl8 C24G 1.754(14) . ?
Cl7 C19G 1.792(17) . ?
C19G C20G 1.3900 . ?
C19G C24G 1.3900 . ?
C20G C21G 1.3900 . ?
C21G C22G 1.3900 . ?
C22G C23G 1.3900 . ?
C23G C24G 1.3900 . ?
Cl11 C32G 1.56(2) . ?
Cl12 C31G 1.56(2) . ?
C31G C32G 1.3900 . ?
C31G C36G 1.3900 . ?
C32G C33G 1.3900 . ?
C33G C34G 1.3900 . ?
C34G C35G 1.3900 . ?
C35G C36G 1.3900 . ?
Cl13 C39G 1.60(2) . ?
Cl14 C38G 1.69(2) . ?
C37G C38G 1.3900 . ?
C37G C42G 1.3900 . ?
C38G C39G 1.3900 . ?
C39G C40G 1.3900 . ?
C40G C41G 1.3900 . ?
C41G C42G 1.3900 . ?

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
N1S Co1 N1S 180.0 2_755 . ?
N1S Co1 N4 89.7(4) 2_755 . ?
N1S Co1 N4 90.3(4) . . ?
N1S Co1 N4 90.3(4) 2_755 2_755 ?
N1S Co1 N4 89.7(4) . 2_755 ?
N4 Co1 N4 180.0 . 2_755 ?
N1S Co1 N1 92.8(4) 2_755 . ?
N1S Co1 N1 87.2(4) . . ?
N4 Co1 N1 87.0(4) . . ?
N4 Co1 N1 93.0(4) 2_755 . ?
N1S Co1 N1 87.2(4) 2_755 2_755 ?
N1S Co1 N1 92.8(4) . 2_755 ?
N4 Co1 N1 93.0(4) . 2_755 ?
N4 Co1 N1 87.0(4) 2_755 2_755 ?
N1 Co1 N1 180.0(4) . 2_755 ?
N2S Co2 N2S 180.0 2_566 . ?
N2S Co2 N3 91.3(5) 2_566 2_566 ?
N2S Co2 N3 88.7(5) . 2_566 ?
N2S Co2 N3 88.7(5) 2_566 . ?
N2S Co2 N3 91.3(5) . . ?
N3 Co2 N3 180.0(6) 2_566 . ?
N2S Co2 N2 90.3(4) 2_566 2_566 ?
N2S Co2 N2 89.7(4) . 2_566 ?
N3 Co2 N2 87.4(4) 2_566 2_566 ?
N3 Co2 N2 92.6(4) . 2_566 ?
N2S Co2 N2 89.7(4) 2_566 . ?
N2S Co2 N2 90.3(4) . . ?
N3 Co2 N2 92.6(4) 2_566 . ?
N3 Co2 N2 87.4(4) . . ?
N2 Co2 N2 180.0 2_566 . ?
C1S N1S Co1 162.5(12) . . ?
N1S C1S S1 171.5(17) . . ?
C3 N1 C1 119.4(13) . . ?
C3 N1 Co1 125.4(11) . . ?
C1 N1 Co1 115.1(9) . . ?
C2S N2S Co2 170.7(12) . . ?
C19 N2 C18 120.6(14) . . ?
C19 N2 Co2 121.4(10) . . ?
C18 N2 Co2 118.0(10) . . ?
N2S C2S S2 177.0(15) . . ?
C21 N3 C25 118.3(14) . . ?
C21 N3 Co2 118.4(11) . . ?
C25 N3 Co2 123.1(10) . . ?
C31 N4 C35 116.3(14) . . ?
C31 N4 Co1 122.1(11) . . ?
C35 N4 Co1 121.5(10) . . ?
C2 C1 N1 116.5(15) . . ?
C1 C2 C5 122.0(15) . . ?
N1 C3 C4 124.0(17) . . ?
C5 C4 C3 122.2(15) . . ?
C4 C5 C2 115.0(11) . . ?
C4 C5 C6 125.9(11) . . ?
C2 C5 C6 119.1(11) . . ?
C7 C6 C5 170.5(19) . . ?
C6 C7 C8 174.6(17) . . ?
C9 C8 C13 120.0(16) . . ?
C9 C8 C7 119.3(15) . . ?
C13 C8 C7 120.6(16) . . ?
C10 C9 C8 121.1(17) . . ?
C9 C10 C11 117.1(17) . . ?
C12 C11 C10 121.3(16) . . ?
C12 C11 C14 118.3(15) . . ?
C10 C11 C14 120.3(15) . . ?
C13 C12 C11 120.1(16) . . ?
C12 C13 C8 120.4(17) . . ?
C15 C14 C11 176(2) . . ?
C14 C15 C16 172(2) . . ?
C20 C16 C15 124.7(12) . . ?
C20 C16 C17 117.7(11) . . ?
C15 C16 C17 117.6(12) . . ?
C18 C17 C16 115.8(15) . . ?
N2 C18 C17 122.9(17) . . ?
N2 C19 C20 124.6(17) . . ?
C16 C20 C19 118.3(17) . . ?
N3 C21 C22 120.7(17) . . ?
C23 C22 C21 122.5(17) . . ?
C22 C23 C26 125.6(19) . . ?
C22 C23 C24 115.4(16) . . ?
C26 C23 C24 119.0(16) . . ?
C25 C24 C23 119.8(16) . . ?
N3 C25 C24 122.9(15) . . ?
C27 C26 C23 176.8(18) . . ?
C26 C27 C28 177(2) . . ?
C27 C28 C30 122.1(17) . . ?
C27 C28 C29 121.1(17) . . ?
C30 C28 C29 116.9(15) . . ?
C30 C29 C28 124.5(16) 2_667 . ?
C29 C30 C28 118.7(16) 2_667 . ?
N4 C31 C32 124.5(17) . . ?
C33 C32 C31 121.4(18) . . ?
C32 C33 C36 122.7(16) . . ?
C32 C33 C34 116.4(15) . . ?
C36 C33 C34 120.8(15) . . ?
C35 C34 C33 118.4(14) . . ?
N4 C35 C34 122.9(15) . . ?
C37 C36 C33 176(2) . . ?
C36 C37 C38 179(2) . . ?
C39 C38 C40 119.3(18) . 2_654 ?
C39 C38 C37 119.6(17) . . ?
C40 C38 C37 120.3(18) 2_654 . ?
C38 C39 C40 119.7(18) . . ?
C38 C40 C39 120.4(19) 2_654 . ?
C6G C1G C2G 128(3) . . ?
C6G C1G Cl1 120(2) . . ?
C2G C1G Cl1 112(3) . . ?
C1G C2G C3G 109(3) . . ?
C4G C3G C2G 125(3) . . ?
C3G C4G C5G 126(4) . . ?
C4G C5G C6G 112(3) . . ?
C1G C6G C5G 120(3) . . ?
C1G C6G Cl2 122(2) . . ?
C5G C6G Cl2 118(2) . . ?
C8G C7G C12G 117.9(18) . . ?
C8G C7G Cl3 120(2) . . ?
C12G C7G Cl3 122.1(19) . . ?
C7G C8G C9G 119(2) . . ?
C10G C9G C8G 121(2) . . ?
C11G C10G C9G 119(2) . . ?
C12G C11G C10G 123(2) . . ?
C11G C12G C7G 120(2) . . ?
C11G C12G Cl4 122.4(18) . . ?
C7G C12G Cl4 117.5(17) . . ?
C14G C13G C18G 120.0 . . ?
C14G C13G Cl5 127.6(14) . . ?
C18G C13G Cl5 112.3(14) . . ?
C13G C14G C15G 120.0 . . ?
C14G C15G C16G 120.0 . . ?
C17G C16G C15G 120.0 . . ?
C16G C17G C18G 120.0 . . ?
C17G C18G C13G 120.0 . . ?
C17G C18G Cl6 110.5(14) . . ?
C13G C18G Cl6 129.2(14) . . ?
C20G C19G C24G 120.0 . . ?
C20G C19G Cl7 141.0(11) . . ?
C24G C19G Cl7 99.0(11) . . ?
C19G C20G C21G 120.0 . . ?
C20G C21G C22G 120.0 . . ?
C21G C22G C23G 120.0 . . ?
C24G C23G C22G 120.0 . . ?
C23G C24G C19G 120.0 . . ?
C23G C24G Cl8 97.3(11) . . ?
C19G C24G Cl8 142.7(11) . . ?
C32G C31G C36G 120.0 . . ?
C32G C31G Cl12 111(3) . . ?
C36G C31G Cl12 129(3) . . ?
C33G C32G C31G 120.0 . . ?
C33G C32G Cl11 117(2) . . ?
C31G C32G Cl11 123(2) . . ?
C32G C33G C34G 120.0 . . ?
C33G C34G C35G 120.0 . . ?
C36G C35G C34G 120.0 . . ?
C35G C36G C31G 120.0 . . ?
C38G C37G C42G 120.0 . . ?
C39G C38G C37G 120.0 . . ?
C39G C38G Cl14 124.6(19) . . ?
C37G C38G Cl14 115(2) . . ?
C38G C39G C40G 120.0 . . ?
C38G C39G Cl13 109(2) . . ?
C40G C39G Cl13 127(2) . . ?
C39G C40G C41G 120.0 . . ?
C42G C41G C40G 120.0 . . ?
C41G C42G C37G 120.0 . . ?

_refine_diff_density_max         4.151
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.310



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichlorobenzene/methanol solution 4:1'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_1@tan_sq
_database_code_depnum_ccdc_archive 'CCDC 1415917'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2015-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H72 Co N6 O4 S10'
_chemical_formula_weight         1729.10

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'
S S 0.1246 0.1234 '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'
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           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   13.8432(9)
_cell_length_b                   20.8218(9)
_cell_length_c                   14.0803(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.987(3)
_cell_angle_gamma                90
_cell_volume                     4028.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4532
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      19.8

_exptl_crystal_description       CUBIC/PRISM
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             1794
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.531
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34324
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.457
_diffrn_reflns_theta_max         22.412
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.717
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.717
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.717
_reflns_number_total             2689
_reflns_number_gt                2472
_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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1327P)²+9.6945P] 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         2689
_refine_ls_number_parameters     141
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_ref         0.2056
_refine_ls_wR_factor_gt          0.2019
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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
Co1 Co 0.5000 0.5000 1.0000 0.0217(4) Uani 1 4 d S T P . .
N1 N 0.3899(3) 0.5000 0.8879(3) 0.0313(10) Uani 1 2 d S T P . .
C1 C 0.3252(4) 0.5000 0.8259(4) 0.0536(17) Uani 1 2 d S T P . .
S1 S 0.23755(17) 0.5000 0.74200(17) 0.1588(18) Uani 1 2 d S T P . .
N2 N 0.5000 0.60430(19) 1.0000 0.0328(10) Uani 1 2 d S T P . .
N3 N 0.6061(3) 0.5000 0.8948(3) 0.0248(9) Uani 1 2 d S T P . .
C2 C 0.4895(3) 0.63815(19) 0.9185(3) 0.0448(10) Uani 1 1 d . . . . .
H2B H 0.4805 0.6154 0.8596 0.054 Uiso 1 1 calc R U . . .
C3 C 0.4910(3) 0.7034(2) 0.9157(3) 0.0492(11) Uani 1 1 d . . . . .
H3A H 0.4859 0.7251 0.8560 0.059 Uiso 1 1 calc R U . . .
C4 C 0.5000 0.7380(2) 1.0000 0.0363(13) Uani 1 2 d S T P . .
C5 C 0.5000 0.8071(3) 1.0000 0.0421(14) Uani 1 2 d S T P . .
C6 C 0.5000 0.8641(3) 1.0000 0.0418(14) Uani 1 2 d S T P . .
C7 C 0.5000 0.9337(2) 1.0000 0.0376(13) Uani 1 2 d S T P . .
C8 C 0.4583(3) 0.96712(18) 1.0697(3) 0.0362(9) Uani 1 1 d . . . . .
H8A H 0.4296 0.9444 1.1176 0.043 Uiso 1 1 calc R U . . .
C9 C 0.7017(4) 0.5000 0.9227(4) 0.0544(18) Uani 1 2 d S T P . .
H9A H 0.7232 0.5000 0.9894 0.065 Uiso 1 2 calc R U P . .
C10 C 0.7700(4) 0.5000 0.8610(4) 0.065(2) Uani 1 2 d S T P . .
H10A H 0.8372 0.5000 0.8851 0.078 Uiso 1 2 calc R U P . .
C11 C 0.7426(4) 0.5000 0.7645(4) 0.0397(13) Uani 1 2 d S T P . .
C12 C 0.6484(5) 0.5000 0.7369(4) 0.075(2) Uani 1 2 d S T P . .
H12A H 0.6255 0.5000 0.6704 0.089 Uiso 1 2 calc R U P . .
C13 C 0.5816(4) 0.5000 0.8033(4) 0.060(2) Uani 1 2 d S T P . .
H13A H 0.5142 0.5000 0.7799 0.072 Uiso 1 2 calc R U P . .
C14 C 0.8127(4) 0.5000 0.6981(4) 0.0505(16) Uani 1 2 d S T P . .
C15 C 0.8688(4) 0.5000 0.6380(4) 0.0545(17) Uani 1 2 d S T P . .
C16 C 0.9349(4) 0.5000 0.5680(4) 0.0544(17) Uani 1 2 d S T P . .
C17 C 0.9041(5) 0.5000 0.4750(5) 0.147(6) Uani 1 2 d S T P . .
H17A H 0.8361 0.5000 0.4545 0.176 Uiso 1 2 calc R U P . .
C18 C 0.9678(5) 0.5000 0.4077(5) 0.161(7) Uani 1 2 d S T P . .
H18A H 0.9426 0.5000 0.3419 0.193 Uiso 1 2 calc R U 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
Co1 N1 2.056(4) 5_667 ?
Co1 N1 2.056(4) . ?
Co1 N2 2.172(4) . ?
Co1 N2 2.172(4) 5_667 ?
Co1 N3 2.209(4) . ?
Co1 N3 2.209(4) 5_667 ?
N1 C1 1.173(7) . ?
C1 S1 1.587(6) . ?
N2 C2 1.339(4) 2_657 ?
N2 C2 1.339(4) . ?
N3 C13 1.292(7) . ?
N3 C9 1.334(7) . ?
C2 C3 1.359(6) . ?
C3 C4 1.381(5) . ?
C4 C3 1.381(5) 2_657 ?
C4 C5 1.439(8) . ?
C5 C6 1.187(8) . ?
C6 C7 1.449(8) . ?
C7 C8 1.386(5) 2_657 ?
C7 C8 1.386(5) . ?
C8 C8 1.369(8) 6_575 ?
C9 C10 1.360(8) . ?
C10 C11 1.366(8) . ?
C11 C12 1.314(9) . ?
C11 C14 1.428(8) . ?
C12 C13 1.393(9) . ?
C14 C15 1.215(8) . ?
C15 C16 1.424(8) . ?
C16 C17 1.327(9) . ?
C16 C18 1.349(10) 5_766 ?
C17 C18 1.371(11) . ?
C18 C16 1.349(10) 5_766 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 180.0 5_667 . ?
N1 Co1 N2 90.000(1) 5_667 . ?
N1 Co1 N2 90.000(1) . . ?
N1 Co1 N2 90.000(1) 5_667 5_667 ?
N1 Co1 N2 90.000(1) . 5_667 ?
N2 Co1 N2 180.0 . 5_667 ?
N1 Co1 N3 91.34(14) 5_667 . ?
N1 Co1 N3 88.66(14) . . ?
N2 Co1 N3 90.000(1) . . ?
N2 Co1 N3 90.0 5_667 . ?
N1 Co1 N3 88.66(14) 5_667 5_667 ?
N1 Co1 N3 91.34(14) . 5_667 ?
N2 Co1 N3 90.0 . 5_667 ?
N2 Co1 N3 90.000(1) 5_667 5_667 ?
N3 Co1 N3 180.0 . 5_667 ?
C1 N1 Co1 178.1(4) . . ?
N1 C1 S1 180.0(5) . . ?
C2 N2 C2 116.5(4) 2_657 . ?
C2 N2 Co1 121.8(2) 2_657 . ?
C2 N2 Co1 121.8(2) . . ?
C13 N3 C9 115.1(4) . . ?
C13 N3 Co1 123.6(3) . . ?
C9 N3 Co1 121.3(3) . . ?
N2 C2 C3 123.4(4) . . ?
C2 C3 C4 119.8(4) . . ?
C3 C4 C3 117.1(5) 2_657 . ?
C3 C4 C5 121.4(2) 2_657 . ?
C3 C4 C5 121.5(2) . . ?
C6 C5 C4 180.0 . . ?
C5 C6 C7 180.0 . . ?
C8 C7 C8 119.7(5) 2_657 . ?
C8 C7 C6 120.2(2) 2_657 . ?
C8 C7 C6 120.2(2) . . ?
C8 C8 C7 120.2(2) 6_575 . ?
N3 C9 C10 123.7(5) . . ?
C9 C10 C11 120.3(6) . . ?
C12 C11 C10 116.2(5) . . ?
C12 C11 C14 122.3(5) . . ?
C10 C11 C14 121.5(5) . . ?
C11 C12 C13 121.1(6) . . ?
N3 C13 C12 123.7(5) . . ?
C15 C14 C11 176.9(6) . . ?
C14 C15 C16 179.7(6) . . ?
C17 C16 C18 116.1(6) . 5_766 ?
C17 C16 C15 121.8(6) . . ?
C18 C16 C15 122.1(6) 5_766 . ?
C16 C17 C18 121.7(6) . . ?
C16 C18 C17 122.2(6) 5_766 . ?

_refine_diff_density_max         0.395
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.095

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.003 0.255 0.402 2677 895 ' '
_platon_squeeze_details          
;
;

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Single-crystal to single-crystal immersing crystals in a solution of tiantrene'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_1@TAN
_database_code_depnum_ccdc_archive 'CCDC 1415918'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2015-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H72 Co N6 O4 S10'
_chemical_formula_weight         1729.10

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'
S S 0.1246 0.1234 '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'
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           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   13.8432(9)
_cell_length_b                   20.8218(9)
_cell_length_c                   14.0803(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.987(3)
_cell_angle_gamma                90
_cell_volume                     4028.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4532
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      19.8

_exptl_crystal_description       CUBIC/PRISM
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             1794
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.531
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34324
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.457
_diffrn_reflns_theta_max         22.412
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.717
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.717
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.717
_reflns_number_total             2689
_reflns_number_gt                2494
_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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    CrystalMaker
_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)+(0.2220P)²+9.9000P] 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         2689
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_gt           0.1372
_refine_ls_wR_factor_ref         0.4001
_refine_ls_wR_factor_gt          0.3916
_refine_ls_goodness_of_fit_ref   1.572
_refine_ls_restrained_S_all      1.572
_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
Co1 Co 0.5000 0.5000 1.0000 0.0216(7) Uani 1 4 d S T P . .
N1 N 0.3898(6) 0.5000 0.8875(6) 0.0291(19) Uani 1 2 d S T P . .
C1 C 0.3263(8) 0.5000 0.8252(8) 0.048(3) Uani 1 2 d S T P . .
S1 S 0.2372(3) 0.5000 0.7416(3) 0.162(4) Uani 1 2 d S T P . .
N2 N 0.5000 0.6037(4) 1.0000 0.0321(19) Uani 1 2 d S T P . .
N3 N 0.6069(5) 0.5000 0.8955(5) 0.0225(17) Uani 1 2 d S T P . .
C2 C 0.4914(6) 0.6383(4) 0.9189(6) 0.0446(19) Uani 1 1 d . . . . .
H2B H 0.4854 0.6158 0.8597 0.054 Uiso 1 1 calc R U . . .
C3 C 0.4907(6) 0.7035(4) 0.9165(6) 0.047(2) Uani 1 1 d . . . . .
H3A H 0.4838 0.7253 0.8567 0.056 Uiso 1 1 calc R U . . .
C4 C 0.5000 0.7380(5) 1.0000 0.038(2) Uani 1 2 d S T P . .
C5 C 0.5000 0.8062(6) 1.0000 0.046(3) Uani 1 2 d S T P . .
C6 C 0.5000 0.8650(5) 1.0000 0.040(3) Uani 1 2 d S T P . .
C7 C 0.5000 0.9331(5) 1.0000 0.038(3) Uani 1 2 d S T P . .
C8 C 0.4595(5) 0.9666(3) 1.0704(5) 0.0372(17) Uani 1 1 d . . . . .
H8A H 0.4316 0.9438 1.1188 0.045 Uiso 1 1 calc R U . . .
C9 C 0.7007(8) 0.5000 0.9235(8) 0.050(3) Uani 1 2 d S T P . .
H9A H 0.7214 0.5000 0.9904 0.060 Uiso 1 2 calc R U P . .
C10 C 0.7713(8) 0.5000 0.8627(8) 0.067(4) Uani 1 2 d S T P . .
H10A H 0.8382 0.5000 0.8878 0.081 Uiso 1 2 calc R U P . .
C11 C 0.7439(7) 0.5000 0.7630(7) 0.036(2) Uani 1 2 d S T P . .
C12 C 0.6468(10) 0.5000 0.7346(9) 0.075(5) Uani 1 2 d S T P . .
H12A H 0.6229 0.5000 0.6684 0.089 Uiso 1 2 calc R U P . .
C13 C 0.5822(8) 0.5000 0.8037(7) 0.058(4) Uani 1 2 d S T P . .
H13A H 0.5146 0.5000 0.7815 0.069 Uiso 1 2 calc R U P . .
C14 C 0.8129(8) 0.5000 0.6998(7) 0.045(3) Uani 1 2 d S T P . .
C15 C 0.8696(8) 0.5000 0.6378(8) 0.053(3) Uani 1 2 d S T P . .
C16 C 0.9359(8) 0.5000 0.5694(7) 0.051(3) Uani 1 2 d S T P . .
C17 C 0.9034(9) 0.5000 0.4748(9) 0.159(13) Uani 1 2 d S T P . .
H17A H 0.8353 0.5000 0.4546 0.191 Uiso 1 2 calc R U P . .
C18 C 0.9686(11) 0.5000 0.4061(10) 0.161(13) Uani 1 2 d S T P . .
H18A H 0.9437 0.5000 0.3402 0.193 Uiso 1 2 calc R U P . .
C11S C 1.0000 0.0000 1.5000 0.129(11) Uiso 1 4 d S . P . .
C7S C 0.9870 0.0932 1.4043 0.208 Uiso 1 1 d . . . . .
C8S C 1.0704 0.0304 1.4579 0.255 Uiso 1 1 d . . . . .
C9S C 0.9023 0.0991 1.4525 0.205 Uiso 1 1 d . . . . .
S2S S 0.8191(5) 0.1541(3) 1.4024(4) 0.0839(19) Uani 0.5 1 d . . P . .
S3S S 1.0461(10) 0.1489(4) 1.3357(5) 0.146(4) Uani 0.5 1 d . . P . .
C1S C 1.0107(15) 0.3340(9) 1.3617(18) 0.136(12) Uiso 0.5 1 d G . P . .
H1SA H 1.0514 0.3696 1.3520 0.163 Uiso 0.5 1 calc R U P . .
C2S C 0.9197(16) 0.3441(7) 1.3912(16) 0.135(12) Uiso 0.5 1 d G . P . .
H2SA H 0.8981 0.3865 1.4017 0.162 Uiso 0.5 1 calc R U P . .
C3S C 0.8601(12) 0.2921(9) 1.4053(15) 0.094(7) Uiso 0.5 1 d G . P . .
H3SA H 0.7979 0.2990 1.4254 0.112 Uiso 0.5 1 calc R U P . .
C4S C 0.8916(14) 0.2300(8) 1.3899(15) 0.116(9) Uiso 0.5 1 d G . P . .
C5S C 0.9826(15) 0.2199(8) 1.3604(15) 0.099(8) Uiso 0.5 1 d G . P . .
C6S C 1.0422(12) 0.2719(11) 1.3463(16) 0.130(11) Uiso 0.5 1 d G . P . .
H6SA H 1.1044 0.2650 1.3261 0.156 Uiso 0.5 1 calc R U 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
Co1 N1 2.061(8) . ?
Co1 N1 2.061(8) 5_667 ?
Co1 N2 2.160(8) 5_667 ?
Co1 N2 2.160(8) . ?
Co1 N3 2.211(7) . ?
Co1 N3 2.211(7) 5_667 ?
N1 C1 1.163(14) . ?
C1 S1 1.599(11) . ?
N2 C2 1.342(9) 2_657 ?
N2 C2 1.343(9) . ?
N3 C13 1.296(13) . ?
N3 C9 1.310(13) . ?
C2 C3 1.360(11) . ?
C3 C4 1.371(10) . ?
C4 C3 1.371(10) 2_657 ?
C4 C5 1.419(16) . ?
C5 C6 1.224(16) . ?
C6 C7 1.418(15) . ?
C7 C8 1.385(9) 2_657 ?
C7 C8 1.385(9) . ?
C8 C8 1.393(15) 6_575 ?
C9 C10 1.374(16) . ?
C10 C11 1.409(15) . ?
C11 C12 1.354(17) . ?
C11 C14 1.384(15) . ?
C12 C13 1.400(17) . ?
C14 C15 1.243(16) . ?
C15 C16 1.408(15) . ?
C16 C18 1.324(19) 5_766 ?
C16 C17 1.353(18) . ?
C17 C18 1.40(2) . ?
C18 C16 1.324(19) 5_766 ?
C11S C8S 1.3574 5_758 ?
C11S C8S 1.3574 6 ?
C11S C8S 1.3574 2_758 ?
C11S C8S 1.3574 . ?
C7S C9S 1.4297 . ?
C7S S3S 1.771(11) . ?
C7S C8S 1.8440 . ?
C8S C8S 1.2668 6 ?
C8S C9S 1.9131 2_758 ?
C9S S2S 1.714(5) . ?
C9S C8S 1.9132 2_758 ?
S2S C4S 1.891(16) . ?
S3S C5S 1.776(17) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 180.0 . 5_667 ?
N1 Co1 N2 90.000(2) . 5_667 ?
N1 Co1 N2 90.000(1) 5_667 5_667 ?
N1 Co1 N2 90.000(1) . . ?
N1 Co1 N2 90.000(2) 5_667 . ?
N2 Co1 N2 180.0 5_667 . ?
N1 Co1 N3 88.9(3) . . ?
N1 Co1 N3 91.1(3) 5_667 . ?
N2 Co1 N3 90.0 5_667 . ?
N2 Co1 N3 90.000(2) . . ?
N1 Co1 N3 91.1(3) . 5_667 ?
N1 Co1 N3 88.9(3) 5_667 5_667 ?
N2 Co1 N3 90.000(2) 5_667 5_667 ?
N2 Co1 N3 90.000(1) . 5_667 ?
N3 Co1 N3 180.0 . 5_667 ?
C1 N1 Co1 178.7(8) . . ?
N1 C1 S1 178.6(10) . . ?
C2 N2 C2 115.3(9) 2_657 . ?
C2 N2 Co1 122.4(4) 2_657 . ?
C2 N2 Co1 122.4(4) . . ?
C13 N3 C9 115.6(9) . . ?
C13 N3 Co1 123.1(6) . . ?
C9 N3 Co1 121.2(6) . . ?
N2 C2 C3 123.8(7) . . ?
C2 C3 C4 120.2(7) . . ?
C3 C4 C3 116.8(9) 2_657 . ?
C3 C4 C5 121.6(5) 2_657 . ?
C3 C4 C5 121.6(5) . . ?
C6 C5 C4 180.0 . . ?
C5 C6 C7 180.0 . . ?
C8 C7 C8 119.5(9) 2_657 . ?
C8 C7 C6 120.2(5) 2_657 . ?
C8 C7 C6 120.2(5) . . ?
C7 C8 C8 120.2(5) . 6_575 ?
N3 C9 C10 124.4(10) . . ?
C9 C10 C11 119.7(10) . . ?
C12 C11 C14 123.2(10) . . ?
C12 C11 C10 115.6(10) . . ?
C14 C11 C10 121.2(9) . . ?
C11 C12 C13 119.3(11) . . ?
N3 C13 C12 125.4(10) . . ?
C15 C14 C11 175.6(12) . . ?
C14 C15 C16 178.6(12) . . ?
C18 C16 C17 117.3(11) 5_766 . ?
C18 C16 C15 122.3(11) 5_766 . ?
C17 C16 C15 120.4(11) . . ?
C18 C17 C16 120.9(12) . . ?
C16 C18 C17 121.8(12) 5_766 . ?
C8S C11S C8S 124.4 5_758 6 ?
C8S C11S C8S 55.6 5_758 2_758 ?
C8S C11S C8S 180.0 6 2_758 ?
C8S C11S C8S 180.0 5_758 . ?
C8S C11S C8S 55.6 6 . ?
C8S C11S C8S 124.4 2_758 . ?
C9S C7S S3S 131.5(4) . . ?
C9S C7S C8S 112.0 . . ?
S3S C7S C8S 112.3(4) . . ?
C8S C8S C11S 62.2 6 . ?
C8S C8S C7S 135.1 6 . ?
C11S C8S C7S 93.6 . . ?
C8S C8S C9S 138.4 6 2_758 ?
C11S C8S C9S 99.0 . 2_758 ?
C7S C8S C9S 78.7 . 2_758 ?
C7S C9S S2S 114.2(2) . . ?
C7S C9S C8S 98.1 . 2_758 ?
S2S C9S C8S 147.1(2) . 2_758 ?
C9S S2S C4S 105.0(7) . . ?
C7S S3S C5S 99.6(9) . . ?
C2S C1S C6S 120.0 . . ?
C1S C2S C3S 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S S2S 114.3(12) . . ?
C3S C4S S2S 125.6(12) . . ?
C4S C5S C6S 120.0 . . ?
C4S C5S S3S 132.2(13) . . ?
C6S C5S S3S 107.7(13) . . ?
C5S C6S C1S 120.0 . . ?

_refine_diff_density_max         1.519
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.198



_exptl_crystal_recrystallization_method 
'SC to SC after immersing crystals in a solutione of tianthrene'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_1@tol_SQ
_database_code_depnum_ccdc_archive 'CCDC 1415919'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2015-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H72 Co N6 S2'
_chemical_formula_weight         1288.52

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'
S S 0.1246 0.1234 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.601(4)
_cell_length_b                   21.039(4)
_cell_length_c                   27.275(5)
_cell_angle_alpha                90
_cell_angle_beta                 121.629(11)
_cell_angle_gamma                90
_cell_volume                     15440(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7466
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      20.59

_exptl_crystal_description       cubic/prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_F_000             5416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.321
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55448
_diffrn_reflns_av_unetI/netI     0.1365
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.229
_diffrn_reflns_theta_max         26.166
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measured_fraction_theta_full 0.920
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_Laue_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_point_group_measured_fraction_full 0.920
_reflns_number_total             13092
_reflns_number_gt                5828
_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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] 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         13092
_refine_ls_number_parameters     467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1581
_refine_ls_R_factor_gt           0.0872
_refine_ls_wR_factor_ref         0.2372
_refine_ls_wR_factor_gt          0.2189
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
Co1 Co 0.2500 0.7500 0.0000 0.0216(3) Uani 1 2 d S . P . .
Co2 Co 1.0000 0.80951(4) 0.2500 0.0384(3) Uani 1 2 d S T P . .
N1 N 0.26933(13) 0.74887(14) 0.08585(18) 0.0263(9) Uani 1 1 d . . . . .
C1 C 0.28921(17) 0.7494(2) 0.1347(3) 0.0400(13) Uani 1 1 d . . . . .
S1 S 0.31823(7) 0.75181(9) 0.20608(8) 0.0945(7) Uani 1 1 d . . . . .
N2 N 0.98178(15) 0.80751(19) 0.1652(2) 0.0507(14) Uani 1 1 d . . . . .
C2 C 0.9615(2) 0.8093(2) 0.1159(3) 0.0597(18) Uani 1 1 d . . . . .
S2 S 0.93229(8) 0.81223(14) 0.04549(9) 0.1318(10) Uani 1 1 d . . . . .
N3 N 0.32876(12) 0.76069(14) 0.02745(17) 0.0303(10) Uani 1 1 d . . . . .
N4 N 0.92020(13) 0.80852(16) 0.22059(18) 0.0376(10) Uani 1 1 d . . . . .
N5 N 1.0000 0.71193(16) 0.2500 0.0055(10) Uani 1 2 d S T P . .
N7 N 0.24616(14) 0.85537(18) 0.00047(19) 0.0472(12) Uani 1 1 d . . . . .
N6 N 1.0000 0.9170(3) 0.2500 0.0503(19) Uani 1 2 d S T P . .
C3 C 0.34582(17) 0.7472(2) -0.0055(2) 0.0493(15) Uani 1 1 d . . . . .
H3 H 0.3227 0.7309 -0.0427 0.059 Uiso 1 1 calc R U . . .
C4 C 0.39463(16) 0.7542(2) 0.0083(2) 0.0492(14) Uani 1 1 d . . . . .
H4 H 0.4049 0.7407 -0.0171 0.059 Uiso 1 1 calc R U . . .
C5 C 0.42876(17) 0.7830(2) 0.0631(2) 0.0483(14) Uani 1 1 d . . . . .
C6 C 0.41175(19) 0.7986(2) 0.0982(3) 0.0554(15) Uani 1 1 d . . . . .
H6 H 0.4334 0.8166 0.1351 0.066 Uiso 1 1 calc R U . . .
C7 C 0.36160(17) 0.7875(2) 0.0789(2) 0.0500(15) Uani 1 1 d . . . . .
H7 H 0.3499 0.7995 0.1034 0.060 Uiso 1 1 calc R U . . .
C8 C 0.48021(19) 0.7941(2) 0.0789(2) 0.0564(16) Uani 1 1 d . . . . .
C9 C 0.5232(2) 0.7999(3) 0.0931(3) 0.0606(16) Uani 1 1 d . . . . .
C10 C 0.57447(17) 0.8046(2) 0.1076(3) 0.0525(15) Uani 1 1 d . . . . .
C11 C 0.5893(2) 0.7761(4) 0.0730(3) 0.096(2) Uani 1 1 d . . . . .
H11 H 0.5654 0.7544 0.0392 0.115 Uiso 1 1 calc R U . . .
C12 C 0.6382(2) 0.7789(4) 0.0870(3) 0.104(3) Uani 1 1 d . . . . .
H12 H 0.6472 0.7623 0.0613 0.124 Uiso 1 1 calc R U . . .
C13 C 0.67254(17) 0.8051(3) 0.1371(3) 0.0557(16) Uani 1 1 d . . . . .
C14 C 0.6607(2) 0.8312(4) 0.1731(3) 0.087(2) Uani 1 1 d . . . . .
H14 H 0.6855 0.8512 0.2076 0.105 Uiso 1 1 calc R U . . .
C15 C 0.61108(19) 0.8287(3) 0.1593(3) 0.086(2) Uani 1 1 d . . . . .
H15 H 0.6029 0.8439 0.1861 0.104 Uiso 1 1 calc R U . . .
C16 C 0.7251(2) 0.8051(3) 0.1521(2) 0.0607(16) Uani 1 1 d . . . . .
C17 C 0.76675(18) 0.8080(3) 0.1661(2) 0.0575(16) Uani 1 1 d . . . . .
C18 C 0.81833(16) 0.8076(2) 0.1834(2) 0.0418(13) Uani 1 1 d . . . . .
C19 C 0.83492(16) 0.7821(3) 0.1506(2) 0.0555(16) Uani 1 1 d . . . . .
H19 H 0.8117 0.7636 0.1145 0.067 Uiso 1 1 calc R U . . .
C20 C 0.88531(17) 0.7826(2) 0.1688(2) 0.0498(14) Uani 1 1 d . . . . .
H20 H 0.8956 0.7646 0.1447 0.060 Uiso 1 1 calc R U . . .
C21 C 0.85367(18) 0.8344(2) 0.2371(2) 0.0516(15) Uani 1 1 d . . . . .
H21 H 0.8434 0.8523 0.2612 0.062 Uiso 1 1 calc R U . . .
C22 C 0.90385(17) 0.8343(2) 0.2544(2) 0.0495(15) Uani 1 1 d . . . . .
H22 H 0.9275 0.8526 0.2904 0.059 Uiso 1 1 calc R U . . .
C23 C 0.9764(2) 0.6727(2) 0.2698(2) 0.0558(16) Uani 1 1 d . . . . .
H23 H 0.9595 0.6935 0.2855 0.067 Uiso 1 1 calc R U . . .
C24 C 0.97492(19) 0.6064(2) 0.2691(3) 0.0604(16) Uani 1 1 d . . . . .
H24 H 0.9563 0.5846 0.2822 0.072 Uiso 1 1 calc R U . . .
C25 C 1.0000 0.5733(3) 0.2500 0.046(2) Uani 1 2 d S T P . .
C26 C 0.9970(2) 0.9503(3) 0.2898(3) 0.0635(18) Uani 1 1 d . . . . .
H26 H 0.9937 0.9277 0.3178 0.076 Uiso 1 1 calc R U . . .
C27 C 0.9983(2) 1.0152(2) 0.2921(2) 0.0599(17) Uani 1 1 d . . . . .
H27 H 0.9981 1.0366 0.3226 0.072 Uiso 1 1 calc R U . . .
C28 C 1.0000 1.0495(3) 0.2500 0.0323(17) Uani 1 2 d S T P . .
C29 C 1.0000 1.1180(4) 0.2500 0.068(3) Uani 1 2 d S T P . .
C30 C 1.0000 1.1759(3) 0.2500 0.0422(19) Uani 1 2 d S T P . .
C31 C 1.0000 1.2403(4) 0.2500 0.067(3) Uani 1 2 d S T P . .
C32 C 0.96520(19) 1.2763(3) 0.2559(2) 0.0605(17) Uani 1 1 d . . . . .
H32 H 0.9406 1.2538 0.2589 0.073 Uiso 1 1 calc R U . . .
C33 C 0.96446(18) 1.3427(2) 0.2577(2) 0.0498(15) Uani 1 1 d . . . . .
H33 H 0.9412 1.3642 0.2639 0.060 Uiso 1 1 calc R U . . .
C34 C 1.0000 1.3781(4) 0.2500 0.066(3) Uani 1 2 d S T P . .
C35 C 1.0000 1.4483(4) 0.2500 0.060(2) Uani 1 2 d S T P . .
C36 C 1.0000 1.5062(4) 0.2500 0.078(3) Uani 1 2 d S T P . .
C37 C 0.23410(17) 0.88729(19) 0.0341(2) 0.0418(13) Uani 1 1 d . . . . .
H37 H 0.2251 0.8649 0.0575 0.050 Uiso 1 1 calc R U . . .
C38 C 0.23491(18) 0.95468(19) 0.0342(2) 0.0461(14) Uani 1 1 d . . . . .
H38 H 0.2265 0.9765 0.0585 0.055 Uiso 1 1 calc R U . . .
C39 C 0.24659(18) 0.9885(2) 0.0028(2) 0.0540(18) Uani 1 1 d . . . . .
C40 C 0.26002(17) 0.95320(18) -0.0318(2) 0.0421(14) Uani 1 1 d . . . . .
H40 H 0.2699 0.9753 -0.0546 0.051 Uiso 1 1 calc R U . . .
C41 C 0.25891(16) 0.88762(19) -0.0327(2) 0.0431(14) Uani 1 1 d . . . . .
H41 H 0.2672 0.8651 -0.0567 0.052 Uiso 1 1 calc R U . . .
C42 C 0.24822(16) 1.05880(17) 0.0023(2) 0.0361(13) Uani 1 1 d . . . . .
C43 C 0.24856(18) 1.1148(2) 0.0021(2) 0.0536(16) Uani 1 1 d . . . . .
C44 C 0.25021(14) 1.18362(17) 0.00232(18) 0.0267(11) Uani 1 1 d . . . . .
C45 C 0.21477(15) 1.21884(18) 0.00631(19) 0.0340(12) Uani 1 1 d . . . . .
H45 H 0.1900 1.1976 0.0100 0.041 Uiso 1 1 calc R U . . .
C46 C 0.28458(15) 1.21579(19) -0.0049(2) 0.0378(13) Uani 1 1 d . . . . .
H46 H 0.3083 1.1924 -0.0090 0.045 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 2.087(4) 7_565 ?
Co1 N1 2.087(4) . ?
Co1 N3 2.203(3) . ?
Co1 N3 2.203(3) 7_565 ?
Co1 N7 2.221(4) . ?
Co1 N7 2.221(4) 7_565 ?
Co2 N5 2.053(4) . ?
Co2 N2 2.070(6) 2_755 ?
Co2 N2 2.070(6) . ?
Co2 N4 2.209(4) . ?
Co2 N4 2.210(4) 2_755 ?
Co2 N6 2.262(6) . ?
N1 C1 1.136(6) . ?
C1 S1 1.663(7) . ?
N2 C2 1.147(7) . ?
C2 S2 1.639(8) . ?
N3 C3 1.299(6) . ?
N3 C7 1.356(6) . ?
N4 C20 1.370(6) . ?
N4 C22 1.382(6) . ?
N5 C23 1.396(6) . ?
N5 C23 1.396(6) 2_755 ?
N7 C37 1.342(6) . ?
N7 C41 1.350(6) . ?
N6 C26 1.336(5) . ?
N6 C26 1.336(5) 2_755 ?
C3 C4 1.391(6) . ?
C4 C5 1.441(7) . ?
C5 C6 1.362(7) . ?
C5 C8 1.466(7) . ?
C6 C7 1.403(7) . ?
C8 C9 1.209(7) . ?
C9 C10 1.455(7) . ?
C10 C15 1.369(7) . ?
C10 C11 1.389(8) . ?
C11 C12 1.386(8) . ?
C12 C13 1.340(7) . ?
C13 C14 1.339(8) . ?
C13 C16 1.487(7) . ?
C14 C15 1.409(8) . ?
C16 C17 1.164(7) . ?
C17 C18 1.439(7) . ?
C18 C19 1.362(7) . ?
C18 C21 1.411(7) . ?
C19 C20 1.398(6) . ?
C21 C22 1.398(6) . ?
C23 C24 1.396(6) . ?
C24 C25 1.349(6) . ?
C25 C24 1.349(6) 2_755 ?
C25 C36 1.412(9) 1_545 ?
C26 C27 1.366(7) . ?
C27 C28 1.381(6) . ?
C28 C27 1.381(6) 2_755 ?
C28 C29 1.441(10) . ?
C29 C30 1.219(9) . ?
C30 C31 1.356(10) . ?
C31 C32 1.412(6) . ?
C31 C32 1.412(6) 2_755 ?
C32 C33 1.399(7) . ?
C33 C34 1.452(6) . ?
C34 C33 1.452(6) 2_755 ?
C34 C35 1.477(11) . ?
C35 C36 1.217(10) . ?
C36 C25 1.412(9) 1_565 ?
C37 C38 1.418(6) . ?
C38 C39 1.307(7) . ?
C39 C40 1.428(8) . ?
C39 C42 1.480(6) . ?
C40 C41 1.380(6) . ?
C42 C43 1.178(6) . ?
C43 C44 1.449(6) . ?
C44 C46 1.379(6) . ?
C44 C45 1.394(6) . ?
C45 C46 1.376(5) 7_575 ?
C46 C45 1.376(5) 7_575 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 180.0 7_565 . ?
N1 Co1 N3 89.65(14) 7_565 . ?
N1 Co1 N3 90.35(14) . . ?
N1 Co1 N3 90.35(14) 7_565 7_565 ?
N1 Co1 N3 89.65(14) . 7_565 ?
N3 Co1 N3 180.0 . 7_565 ?
N1 Co1 N7 90.59(15) 7_565 . ?
N1 Co1 N7 89.40(15) . . ?
N3 Co1 N7 87.22(13) . . ?
N3 Co1 N7 92.78(13) 7_565 . ?
N1 Co1 N7 89.41(15) 7_565 7_565 ?
N1 Co1 N7 90.59(15) . 7_565 ?
N3 Co1 N7 92.78(13) . 7_565 ?
N3 Co1 N7 87.22(13) 7_565 7_565 ?
N7 Co1 N7 180.0(2) . 7_565 ?
N5 Co2 N2 88.83(11) . 2_755 ?
N5 Co2 N2 88.83(11) . . ?
N2 Co2 N2 177.7(2) 2_755 . ?
N5 Co2 N4 89.46(9) . . ?
N2 Co2 N4 90.07(16) 2_755 . ?
N2 Co2 N4 89.91(16) . . ?
N5 Co2 N4 89.46(9) . 2_755 ?
N2 Co2 N4 89.91(16) 2_755 2_755 ?
N2 Co2 N4 90.07(16) . 2_755 ?
N4 Co2 N4 178.92(18) . 2_755 ?
N5 Co2 N6 180.0 . . ?
N2 Co2 N6 91.17(11) 2_755 . ?
N2 Co2 N6 91.17(11) . . ?
N4 Co2 N6 90.54(9) . . ?
N4 Co2 N6 90.54(9) 2_755 . ?
C1 N1 Co1 166.3(4) . . ?
N1 C1 S1 178.8(4) . . ?
C2 N2 Co2 165.0(5) . . ?
N2 C2 S2 179.6(6) . . ?
C3 N3 C7 116.0(4) . . ?
C3 N3 Co1 123.2(3) . . ?
C7 N3 Co1 120.6(3) . . ?
C20 N4 C22 117.7(4) . . ?
C20 N4 Co2 121.7(3) . . ?
C22 N4 Co2 120.6(3) . . ?
C23 N5 C23 107.4(5) . 2_755 ?
C23 N5 Co2 126.3(2) . . ?
C23 N5 Co2 126.3(2) 2_755 . ?
C37 N7 C41 119.8(4) . . ?
C37 N7 Co1 122.6(4) . . ?
C41 N7 Co1 117.5(3) . . ?
C26 N6 C26 116.8(7) . 2_755 ?
C26 N6 Co2 121.6(4) . . ?
C26 N6 Co2 121.6(4) 2_755 . ?
N3 C3 C4 126.4(5) . . ?
C3 C4 C5 116.5(5) . . ?
C6 C5 C4 118.3(5) . . ?
C6 C5 C8 122.7(5) . . ?
C4 C5 C8 118.9(5) . . ?
C5 C6 C7 118.8(5) . . ?
N3 C7 C6 123.9(5) . . ?
C9 C8 C5 176.4(6) . . ?
C8 C9 C10 176.8(6) . . ?
C15 C10 C11 117.1(5) . . ?
C15 C10 C9 121.6(6) . . ?
C11 C10 C9 120.6(5) . . ?
C12 C11 C10 121.4(6) . . ?
C13 C12 C11 119.1(6) . . ?
C14 C13 C12 122.0(5) . . ?
C14 C13 C16 120.0(5) . . ?
C12 C13 C16 118.1(6) . . ?
C13 C14 C15 119.2(6) . . ?
C10 C15 C14 120.7(6) . . ?
C17 C16 C13 175.9(7) . . ?
C16 C17 C18 176.6(6) . . ?
C19 C18 C21 118.0(4) . . ?
C19 C18 C17 123.1(5) . . ?
C21 C18 C17 118.9(5) . . ?
C18 C19 C20 121.6(5) . . ?
N4 C20 C19 121.3(5) . . ?
C22 C21 C18 119.3(5) . . ?
N4 C22 C21 122.0(5) . . ?
C24 C23 N5 127.5(5) . . ?
C25 C24 C23 119.8(6) . . ?
C24 C25 C24 117.8(7) . 2_755 ?
C24 C25 C36 121.1(3) . 1_545 ?
C24 C25 C36 121.1(3) 2_755 1_545 ?
N6 C26 C27 123.2(6) . . ?
C26 C27 C28 119.8(6) . . ?
C27 C28 C27 117.0(7) 2_755 . ?
C27 C28 C29 121.5(3) 2_755 . ?
C27 C28 C29 121.5(3) . . ?
C30 C29 C28 180.0 . . ?
C29 C30 C31 180.0 . . ?
C30 C31 C32 122.4(4) . . ?
C30 C31 C32 122.4(4) . 2_755 ?
C32 C31 C32 115.2(7) . 2_755 ?
C33 C32 C31 124.6(6) . . ?
C32 C33 C34 118.6(5) . . ?
C33 C34 C33 118.3(7) . 2_755 ?
C33 C34 C35 120.9(3) . . ?
C33 C34 C35 120.8(3) 2_755 . ?
C36 C35 C34 180.0 . . ?
C35 C36 C25 180.0 . 1_565 ?
N7 C37 C38 119.4(5) . . ?
C39 C38 C37 123.6(5) . . ?
C38 C39 C40 115.7(4) . . ?
C38 C39 C42 124.9(5) . . ?
C40 C39 C42 119.3(5) . . ?
C41 C40 C39 121.2(5) . . ?
N7 C41 C40 120.3(5) . . ?
C43 C42 C39 178.4(5) . . ?
C42 C43 C44 178.6(5) . . ?
C46 C44 C45 118.4(4) . . ?
C46 C44 C43 121.3(4) . . ?
C45 C44 C43 120.2(4) . . ?
C46 C45 C44 120.3(4) 7_575 . ?
C45 C46 C44 121.3(4) 7_575 . ?

_refine_diff_density_max         0.603
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.089

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.008 0.003 -0.013 9680 4192 ' '
_platon_squeeze_details          
;
;

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'SC to SC after immersing crystals in a solution of Toluene'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_1@TOL
_database_code_depnum_ccdc_archive 'CCDC 1415920'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2015-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H72 Co N6 S2'
_chemical_formula_weight         1288.52

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'
S S 0.1246 0.1234 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.601(4)
_cell_length_b                   21.039(4)
_cell_length_c                   27.275(5)
_cell_angle_alpha                90
_cell_angle_beta                 121.629(11)
_cell_angle_gamma                90
_cell_volume                     15440(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7466
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      20.59

_exptl_crystal_description       cubic/prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_F_000             5416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.321
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55448
_diffrn_reflns_av_unetI/netI     0.1269
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.229
_diffrn_reflns_theta_max         26.166
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measured_fraction_theta_full 0.920
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_Laue_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_point_group_measured_fraction_full 0.920
_reflns_number_total             13092
_reflns_number_gt                6181
_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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    CrystalMaker
_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)+(0.2000P)²] 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         13092
_refine_ls_number_parameters     550
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.2071
_refine_ls_R_factor_gt           0.1359
_refine_ls_wR_factor_ref         0.4006
_refine_ls_wR_factor_gt          0.3739
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_restrained_S_all      1.207
_refine_ls_shift/su_max          0.059
_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
Co1 Co 0.2500 0.7500 0.0000 0.0207(4) Uani 1 2 d S . P . .
Co2 Co 1.0000 0.80967(6) 0.2500 0.0402(5) Uani 1 2 d S T P . .
N1 N 0.2692(2) 0.74873(19) 0.0856(3) 0.0244(13) Uani 1 1 d . . . . .
C1 C 0.2892(3) 0.7490(3) 0.1342(4) 0.041(2) Uani 1 1 d . . . . .
S1 S 0.31874(12) 0.75191(15) 0.20640(12) 0.0924(10) Uani 1 1 d . . . . .
N2 N 0.9818(2) 0.8074(3) 0.1646(4) 0.0485(19) Uani 1 1 d . . . . .
C2 C 0.9618(3) 0.8091(4) 0.1160(5) 0.058(3) Uani 1 1 d . . . . .
S2 S 0.93233(13) 0.8132(2) 0.04539(15) 0.1278(14) Uani 1 1 d . . . . .
N3 N 0.32876(18) 0.7603(2) 0.0270(2) 0.0280(14) Uani 1 1 d . . . . .
N4 N 0.9199(2) 0.8092(3) 0.2204(3) 0.0404(16) Uani 1 1 d . . . . .
N5 N 1.0000 0.7129(2) 0.2500 0.0043(13) Uiso 1 2 d S . P . .
N7 N 0.2460(2) 0.8581(2) 0.0005(3) 0.0397(16) Uani 1 1 d . . . . .
N6 N 1.0000 0.9158(4) 0.2500 0.051(3) Uani 1 2 d S T P . .
C3 C 0.3460(3) 0.7468(3) -0.0060(4) 0.052(2) Uani 1 1 d . . . . .
H3 H 0.3233 0.7300 -0.0431 0.062 Uiso 1 1 calc R U . . .
C4 C 0.3946(3) 0.7549(4) 0.0088(4) 0.051(2) Uani 1 1 d . . . . .
H4 H 0.4050 0.7420 -0.0167 0.061 Uiso 1 1 calc R U . . .
C5 C 0.4296(3) 0.7837(4) 0.0640(4) 0.049(2) Uani 1 1 d . . . . .
C6 C 0.4119(3) 0.7992(4) 0.0983(4) 0.055(2) Uani 1 1 d . . . . .
H6 H 0.4334 0.8179 0.1349 0.066 Uiso 1 1 calc R U . . .
C7 C 0.3624(3) 0.7879(3) 0.0797(4) 0.046(2) Uani 1 1 d . . . . .
H7 H 0.3509 0.7996 0.1044 0.055 Uiso 1 1 calc R U . . .
C8 C 0.4804(3) 0.7940(4) 0.0792(4) 0.057(2) Uani 1 1 d . . . . .
C9 C 0.5233(3) 0.8005(4) 0.0936(4) 0.059(2) Uani 1 1 d . . . . .
C10 C 0.5740(3) 0.8039(4) 0.1073(4) 0.050(2) Uani 1 1 d . . . . .
C11 C 0.5883(3) 0.7758(6) 0.0730(5) 0.097(4) Uani 1 1 d . . . . .
H11 H 0.5642 0.7538 0.0393 0.117 Uiso 1 1 calc R U . . .
C12 C 0.6371(3) 0.7788(6) 0.0861(5) 0.099(4) Uani 1 1 d . . . . .
H12 H 0.6456 0.7620 0.0600 0.119 Uiso 1 1 calc R U . . .
C13 C 0.6726(3) 0.8058(4) 0.1364(4) 0.052(2) Uani 1 1 d . . . . .
C14 C 0.6598(3) 0.8291(5) 0.1729(5) 0.076(3) Uani 1 1 d . . . . .
H14 H 0.6845 0.8479 0.2081 0.091 Uiso 1 1 calc R U . . .
C15 C 0.6112(3) 0.8261(5) 0.1597(5) 0.087(3) Uani 1 1 d . . . . .
H15 H 0.6034 0.8396 0.1874 0.105 Uiso 1 1 calc R U . . .
C16 C 0.7247(3) 0.8059(4) 0.1524(4) 0.057(2) Uani 1 1 d . . . . .
C17 C 0.7665(3) 0.8085(4) 0.1654(4) 0.053(2) Uani 1 1 d . . . . .
C18 C 0.8188(3) 0.8083(4) 0.1834(4) 0.050(2) Uani 1 1 d . . . . .
C19 C 0.8352(2) 0.7818(4) 0.1496(4) 0.055(2) Uani 1 1 d . . . . .
H19 H 0.8124 0.7626 0.1137 0.066 Uiso 1 1 calc R U . . .
C20 C 0.8863(3) 0.7841(3) 0.1698(4) 0.049(2) Uani 1 1 d . . . . .
H20 H 0.8974 0.7670 0.1462 0.059 Uiso 1 1 calc R U . . .
C21 C 0.8547(3) 0.8346(4) 0.2376(4) 0.050(2) Uani 1 1 d . . . . .
H21 H 0.8448 0.8520 0.2621 0.059 Uiso 1 1 calc R U . . .
C22 C 0.9045(2) 0.8345(3) 0.2544(3) 0.0418(19) Uani 1 1 d . . . . .
H22 H 0.9283 0.8525 0.2904 0.050 Uiso 1 1 calc R U . . .
C23 C 0.9769(3) 0.6716(3) 0.2708(4) 0.057(2) Uani 1 1 d . . . . .
H23 H 0.9599 0.6925 0.2863 0.069 Uiso 1 1 calc R U . . .
C24 C 0.9756(3) 0.6066(3) 0.2720(4) 0.060(2) Uani 1 1 d . . . . .
H24 H 0.9585 0.5851 0.2872 0.072 Uiso 1 1 calc R U . . .
C25 C 1.0000 0.5733(6) 0.2500 0.062(4) Uani 1 2 d S T P . .
C26 C 0.9965(3) 0.9498(4) 0.2875(4) 0.066(3) Uani 1 1 d . . . . .
H26 H 0.9918 0.9276 0.3147 0.079 Uiso 1 1 calc R U . . .
C27 C 0.9989(3) 1.0144(4) 0.2912(4) 0.060(2) Uani 1 1 d . . . . .
H27 H 0.9997 1.0349 0.3228 0.071 Uiso 1 1 calc R U . . .
C28 C 1.0000 1.0503(5) 0.2500 0.039(3) Uani 1 2 d S T P . .
C29 C 1.0000 1.1140(6) 0.2500 0.074(4) Uani 1 2 d S T P . .
C30 C 1.0000 1.1748(4) 0.2500 0.048(3) Uani 1 2 d S T P . .
C31 C 1.0000 1.2424(5) 0.2500 0.066(4) Uani 1 2 d S T P . .
C32 C 0.9663(3) 1.2768(4) 0.2572(4) 0.053(2) Uani 1 1 d . . . . .
H32 H 0.9426 1.2540 0.2618 0.064 Uiso 1 1 calc R U . . .
C33 C 0.9651(3) 1.3427(3) 0.2581(4) 0.052(2) Uani 1 1 d . . . . .
H33 H 0.9416 1.3640 0.2639 0.062 Uiso 1 1 calc R U . . .
C34 C 1.0000 1.3784(6) 0.2500 0.068(4) Uani 1 2 d S T P . .
C35 C 1.0000 1.4462(6) 0.2500 0.059(4) Uani 1 2 d S T P . .
C36 C 1.0000 1.5054(5) 0.2500 0.070(4) Uani 1 2 d S T P . .
C37 C 0.2337(3) 0.8868(3) 0.0348(3) 0.0392(19) Uani 1 1 d . . . . .
H37 H 0.2249 0.8635 0.0580 0.047 Uiso 1 1 calc R U . . .
C38 C 0.2343(3) 0.9536(3) 0.0346(3) 0.0409(18) Uiso 1 1 d . . . . .
H38 H 0.2254 0.9755 0.0583 0.049 Uiso 1 1 calc R U . . .
C39 C 0.2468(3) 0.9878(3) 0.0029(3) 0.046(2) Uani 1 1 d . . . . .
C40 C 0.2607(3) 0.9537(3) -0.0311(3) 0.041(2) Uani 1 1 d . . . . .
H40 H 0.2710 0.9757 -0.0535 0.050 Uiso 1 1 calc R U . . .
C41 C 0.2591(3) 0.8866(3) -0.0317(4) 0.043(2) Uani 1 1 d . . . . .
H41 H 0.2674 0.8628 -0.0551 0.051 Uiso 1 1 calc R U . . .
C42 C 0.2484(2) 1.0579(3) 0.0024(3) 0.0327(18) Uani 1 1 d . . . . .
C43 C 0.2485(3) 1.1152(3) 0.0023(3) 0.048(2) Uani 1 1 d . . . . .
C44 C 0.2499(2) 1.1835(2) 0.0014(3) 0.0273(17) Uani 1 1 d . . . . .
C45 C 0.2147(2) 1.2184(3) 0.0073(3) 0.0372(19) Uani 1 1 d . . . . .
H45 H 0.1909 1.1969 0.0125 0.045 Uiso 1 1 calc R U . . .
C46 C 0.2851(2) 1.2155(3) -0.0055(3) 0.0344(18) Uani 1 1 d . . . . .
H46 H 0.3091 1.1921 -0.0090 0.041 Uiso 1 1 calc R U . . .
C7S C 0.3856(11) 0.6194(13) 0.3579(15) 0.359(18) Uiso 1 1 d DG . . . .
C8S C 0.3387(14) 0.6332(17) 0.3108(11) 1.34(16) Uiso 1 1 d G . . . .
H8S H 0.3352 0.6470 0.2757 1.605 Uiso 1 1 calc R U . . .
C9S C 0.2970(9) 0.6268(15) 0.3151(9) 0.54(3) Uiso 1 1 d G . . . .
H9S H 0.2650 0.6362 0.2829 0.653 Uiso 1 1 calc R U . . .
C10S C 0.3021(6) 0.6066(11) 0.3665(11) 0.38(2) Uiso 1 1 d G . . . .
H10S H 0.2736 0.6022 0.3694 0.461 Uiso 1 1 calc R U . . .
C11S C 0.3490(8) 0.5928(8) 0.4136(8) 0.180(7) Uiso 1 1 d G . . . .
H11S H 0.3525 0.5790 0.4487 0.216 Uiso 1 1 calc R U . . .
C12S C 0.3907(5) 0.5992(10) 0.4093(11) 0.39(2) Uiso 1 1 d G . . . .
H12S H 0.4228 0.5898 0.4415 0.467 Uiso 1 1 calc R U . . .
C7S1 C 0.4308(5) 0.6350(7) 0.3430(6) 0.137(5) Uiso 1 1 d D . . . .
H7S1 H 0.4261 0.6779 0.3271 0.206 Uiso 1 1 calc R U . . .
H7S2 H 0.4286 0.6040 0.3150 0.206 Uiso 1 1 calc R U . . .
H7S3 H 0.4635 0.6320 0.3785 0.206 Uiso 1 1 calc R U . . .
C19S C 0.1548(9) 0.7824(7) 0.1456(7) 0.44(3) Uani 1 1 d G . . . .
H19S H 0.1682 0.7410 0.1580 0.522 Uiso 1 1 calc R U . . .
C20S C 0.1856(5) 0.8325(11) 0.1508(5) 0.43(4) Uani 1 1 d G . . . .
H20S H 0.2201 0.8253 0.1668 0.521 Uiso 1 1 calc R U . . .
C21S C 0.1659(6) 0.8930(9) 0.1326(7) 0.35(3) Uani 1 1 d G . . . .
H21S H 0.1870 0.9272 0.1362 0.423 Uiso 1 1 calc R U . . .
C22S C 0.1155(7) 0.9035(7) 0.1092(7) 0.29(2) Uani 1 1 d G . . . .
H22S H 0.1020 0.9449 0.0968 0.349 Uiso 1 1 calc R U . . .
C23S C 0.0847(5) 0.8535(10) 0.1040(6) 0.252(16) Uani 1 1 d G . . . .
H23S H 0.0502 0.8606 0.0880 0.302 Uiso 1 1 calc R U . . .
C24S C 0.1043(8) 0.7929(8) 0.1221(7) 0.253(13) Uiso 1 1 d DG . . . .
C25S C 0.0825(10) 0.7209(11) 0.1232(13) 0.295(14) Uiso 1 1 d D . . . .
H25A H 0.0466 0.7235 0.1072 0.442 Uiso 1 1 calc R U . . .
H25B H 0.0990 0.7055 0.1630 0.442 Uiso 1 1 calc R U . . .
H25C H 0.0890 0.6914 0.1001 0.442 Uiso 1 1 calc R U . . .
C26S C 0.8185(8) 0.5327(7) 0.2041(9) 0.64(5) Uiso 1 1 d G . . . .
H26S H 0.8058 0.5640 0.2182 0.771 Uiso 1 1 calc R U . . .
C27S C 0.8166(7) 0.4688(8) 0.2157(8) 0.44(3) Uiso 1 1 d G . . . .
H27S H 0.8026 0.4563 0.2376 0.533 Uiso 1 1 calc R U . . .
C28S C 0.8353(5) 0.4231(5) 0.1951(6) 0.148(6) Uiso 1 1 d G . . . .
H28S H 0.8340 0.3794 0.2030 0.177 Uiso 1 1 calc R U . . .
C29S C 0.8559(5) 0.4414(7) 0.1631(6) 0.192(8) Uiso 1 1 d G . . . .
H29S H 0.8686 0.4102 0.1490 0.231 Uiso 1 1 calc R U . . .
C30S C 0.8578(6) 0.5053(8) 0.1515(7) 0.363(19) Uiso 1 1 d G . . . .
H30S H 0.8718 0.5178 0.1296 0.436 Uiso 1 1 calc R U . . .
C31S C 0.8391(6) 0.5510(5) 0.1721(7) 0.164(6) Uiso 1 1 d G . . . .
C32S C 0.8205(8) 0.6248(10) 0.1739(10) 0.223(9) Uiso 1 1 d . . . . .
H32A H 0.7841 0.6262 0.1528 0.335 Uiso 1 1 calc R U . . .
H32B H 0.8326 0.6540 0.1559 0.335 Uiso 1 1 calc R U . . .
H32C H 0.8339 0.6375 0.2140 0.335 Uiso 1 1 calc R U . . .
C33S C 0.7865(5) 0.4104(8) 0.8505(6) 0.196(8) Uiso 1 1 d G . . . .
H33S H 0.7614 0.3825 0.8235 0.235 Uiso 1 1 calc R U . . .
C34S C 0.8282(6) 0.3860(6) 0.8993(7) 0.186(7) Uiso 1 1 d G . . . .
H34S H 0.8316 0.3413 0.9056 0.223 Uiso 1 1 calc R U . . .
C35S C 0.8648(5) 0.4268(9) 0.9388(6) 0.235(10) Uiso 1 1 d G . . . .
H35S H 0.8933 0.4101 0.9722 0.281 Uiso 1 1 calc R U . . .
C36S C 0.8598(6) 0.4920(8) 0.9296(7) 0.239(10) Uiso 1 1 d G . . . .
H36S H 0.8848 0.5199 0.9566 0.286 Uiso 1 1 calc R U . . .
C37S C 0.8181(8) 0.5165(6) 0.8808(9) 0.275(13) Uiso 1 1 d G . . . .
H37S H 0.8146 0.5611 0.8745 0.330 Uiso 1 1 calc R U . . .
C38S C 0.7814(5) 0.4757(9) 0.8413(6) 0.220(9) Uiso 1 1 d G . . . .
C39S C 0.7361(9) 0.4975(12) 0.7855(11) 0.251(11) Uiso 1 1 d . . . . .
H39A H 0.7361 0.5440 0.7833 0.377 Uiso 1 1 calc R U . . .
H39B H 0.7060 0.4834 0.7842 0.377 Uiso 1 1 calc R U . . .
H39C H 0.7367 0.4793 0.7528 0.377 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 2.082(6) 7_565 ?
Co1 N1 2.082(6) . ?
Co1 N3 2.205(5) 7_565 ?
Co1 N3 2.205(5) . ?
Co1 N7 2.277(5) . ?
Co1 N7 2.277(5) 7_565 ?
Co2 N5 2.035(6) . ?
Co2 N2 2.087(9) 2_755 ?
Co2 N2 2.087(9) . ?
Co2 N4 2.216(6) 2_755 ?
Co2 N4 2.216(6) . ?
Co2 N6 2.234(8) . ?
N1 C1 1.130(9) . ?
C1 S1 1.681(10) . ?
N2 C2 1.129(10) . ?
C2 S2 1.645(12) . ?
N3 C3 1.306(10) . ?
N3 C7 1.388(9) . ?
N4 C20 1.332(9) . ?
N4 C22 1.362(9) . ?
N5 C23 1.429(9) . ?
N5 C23 1.429(9) 2_755 ?
N7 C41 1.296(9) . ?
N7 C37 1.333(9) . ?
N6 C26 1.300(8) 2_755 ?
N6 C26 1.300(8) . ?
C3 C4 1.378(10) . ?
C4 C5 1.452(11) . ?
C5 C6 1.358(11) . ?
C5 C8 1.447(10) . ?
C6 C7 1.390(10) . ?
C8 C9 1.205(10) . ?
C9 C10 1.444(11) . ?
C10 C11 1.369(12) . ?
C10 C15 1.372(12) . ?
C11 C12 1.389(12) . ?
C12 C13 1.360(12) . ?
C13 C14 1.350(12) . ?
C13 C16 1.463(11) . ?
C14 C15 1.385(12) . ?
C16 C17 1.177(10) . ?
C17 C18 1.457(11) . ?
C18 C19 1.388(11) . ?
C18 C21 1.421(11) . ?
C19 C20 1.409(10) . ?
C21 C22 1.388(10) . ?
C23 C24 1.368(10) . ?
C24 C25 1.390(10) . ?
C25 C24 1.391(10) 2_755 ?
C25 C36 1.427(15) 1_545 ?
C26 C27 1.362(11) . ?
C27 C28 1.370(10) . ?
C28 C29 1.341(15) . ?
C28 C27 1.370(10) 2_755 ?
C29 C30 1.278(15) . ?
C30 C31 1.422(13) . ?
C31 C32 1.385(9) 2_755 ?
C31 C32 1.385(9) . ?
C32 C33 1.387(10) . ?
C33 C34 1.444(10) . ?
C34 C35 1.426(17) . ?
C34 C33 1.444(10) 2_755 ?
C35 C36 1.246(14) . ?
C36 C25 1.427(15) 1_565 ?
C37 C38 1.405(9) . ?
C38 C39 1.332(11) . ?
C39 C40 1.415(11) . ?
C39 C42 1.475(9) . ?
C40 C41 1.413(8) . ?
C42 C43 1.207(9) . ?
C43 C44 1.437(9) . ?
C44 C46 1.397(9) . ?
C44 C45 1.410(9) . ?
C45 C46 1.390(8) 7_575 ?
C46 C45 1.390(8) 7_575 ?
C7S C8S 1.3900 . ?
C7S C12S 1.3900 . ?
C7S C7S1 1.708(15) . ?
C8S C9S 1.3900 . ?
C9S C10S 1.3900 . ?
C10S C11S 1.3900 . ?
C11S C12S 1.3900 . ?
C19S C20S 1.3900 . ?
C19S C24S 1.3900 . ?
C20S C21S 1.3900 . ?
C21S C22S 1.3900 . ?
C22S C23S 1.3900 . ?
C23S C24S 1.3900 . ?
C24S C25S 1.672(17) . ?
C26S C27S 1.3900 . ?
C26S C31S 1.3900 . ?
C27S C28S 1.3900 . ?
C28S C29S 1.3900 . ?
C29S C30S 1.3900 . ?
C30S C31S 1.3900 . ?
C31S C32S 1.67(2) . ?
C33S C34S 1.3900 . ?
C33S C38S 1.3900 . ?
C34S C35S 1.3900 . ?
C35S C36S 1.3900 . ?
C36S C37S 1.3900 . ?
C37S C38S 1.3900 . ?
C38S C39S 1.51(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 180.0(3) 7_565 . ?
N1 Co1 N3 90.7(2) 7_565 7_565 ?
N1 Co1 N3 89.3(2) . 7_565 ?
N1 Co1 N3 89.3(2) 7_565 . ?
N1 Co1 N3 90.7(2) . . ?
N3 Co1 N3 180.0 7_565 . ?
N1 Co1 N7 90.5(2) 7_565 . ?
N1 Co1 N7 89.5(2) . . ?
N3 Co1 N7 92.51(19) 7_565 . ?
N3 Co1 N7 87.49(19) . . ?
N1 Co1 N7 89.5(2) 7_565 7_565 ?
N1 Co1 N7 90.5(2) . 7_565 ?
N3 Co1 N7 87.49(19) 7_565 7_565 ?
N3 Co1 N7 92.51(19) . 7_565 ?
N7 Co1 N7 180.0 . 7_565 ?
N5 Co2 N2 88.68(17) . 2_755 ?
N5 Co2 N2 88.68(17) . . ?
N2 Co2 N2 177.4(3) 2_755 . ?
N5 Co2 N4 89.75(14) . 2_755 ?
N2 Co2 N4 90.0(2) 2_755 2_755 ?
N2 Co2 N4 90.0(2) . 2_755 ?
N5 Co2 N4 89.76(14) . . ?
N2 Co2 N4 90.0(2) 2_755 . ?
N2 Co2 N4 90.0(2) . . ?
N4 Co2 N4 179.5(3) 2_755 . ?
N5 Co2 N6 180.0 . . ?
N2 Co2 N6 91.32(17) 2_755 . ?
N2 Co2 N6 91.32(17) . . ?
N4 Co2 N6 90.25(14) 2_755 . ?
N4 Co2 N6 90.24(14) . . ?
C1 N1 Co1 165.9(6) . . ?
N1 C1 S1 178.2(6) . . ?
C2 N2 Co2 164.7(7) . . ?
N2 C2 S2 178.8(9) . . ?
C3 N3 C7 115.7(6) . . ?
C3 N3 Co1 123.7(5) . . ?
C7 N3 Co1 120.3(5) . . ?
C20 N4 C22 118.9(6) . . ?
C20 N4 Co2 121.1(5) . . ?
C22 N4 Co2 119.9(4) . . ?
C23 N5 C23 105.0(7) . 2_755 ?
C23 N5 Co2 127.5(4) . . ?
C23 N5 Co2 127.5(4) 2_755 . ?
C41 N7 C37 125.4(6) . . ?
C41 N7 Co1 114.8(5) . . ?
C37 N7 Co1 119.6(5) . . ?
C26 N6 C26 113.4(11) 2_755 . ?
C26 N6 Co2 123.3(5) 2_755 . ?
C26 N6 Co2 123.3(5) . . ?
N3 C3 C4 125.1(8) . . ?
C3 C4 C5 118.8(8) . . ?
C6 C5 C8 124.1(8) . . ?
C6 C5 C4 116.6(7) . . ?
C8 C5 C4 119.2(8) . . ?
C5 C6 C7 120.0(8) . . ?
N3 C7 C6 123.7(8) . . ?
C9 C8 C5 177.1(10) . . ?
C8 C9 C10 175.0(10) . . ?
C11 C10 C15 116.8(8) . . ?
C11 C10 C9 121.4(8) . . ?
C15 C10 C9 121.0(9) . . ?
C10 C11 C12 121.6(9) . . ?
C13 C12 C11 119.8(9) . . ?
C14 C13 C12 119.1(8) . . ?
C14 C13 C16 120.3(8) . . ?
C12 C13 C16 120.5(8) . . ?
C13 C14 C15 120.9(9) . . ?
C10 C15 C14 120.9(10) . . ?
C17 C16 C13 177.4(9) . . ?
C16 C17 C18 176.7(9) . . ?
C19 C18 C21 118.4(7) . . ?
C19 C18 C17 121.9(7) . . ?
C21 C18 C17 119.7(8) . . ?
C18 C19 C20 118.5(7) . . ?
N4 C20 C19 123.1(8) . . ?
C22 C21 C18 119.4(7) . . ?
N4 C22 C21 121.6(7) . . ?
C24 C23 N5 130.3(8) . . ?
C23 C24 C25 117.5(9) . . ?
C24 C25 C24 119.4(11) . 2_755 ?
C24 C25 C36 120.3(5) . 1_545 ?
C24 C25 C36 120.3(5) 2_755 1_545 ?
N6 C26 C27 125.5(10) . . ?
C26 C27 C28 120.9(9) . . ?
C29 C28 C27 123.4(5) . 2_755 ?
C29 C28 C27 123.4(5) . . ?
C27 C28 C27 113.1(10) 2_755 . ?
C30 C29 C28 180.0 . . ?
C29 C30 C31 180.0 . . ?
C32 C31 C32 117.0(10) 2_755 . ?
C32 C31 C30 121.5(5) 2_755 . ?
C32 C31 C30 121.5(5) . . ?
C31 C32 C33 123.6(8) . . ?
C32 C33 C34 119.3(8) . . ?
C35 C34 C33 121.4(5) . . ?
C35 C34 C33 121.4(5) . 2_755 ?
C33 C34 C33 117.2(11) . 2_755 ?
C36 C35 C34 180.0 . . ?
C35 C36 C25 180.0 . 1_565 ?
N7 C37 C38 116.1(7) . . ?
C39 C38 C37 123.6(7) . . ?
C38 C39 C40 116.8(6) . . ?
C38 C39 C42 124.8(7) . . ?
C40 C39 C42 118.4(7) . . ?
C41 C40 C39 119.5(7) . . ?
N7 C41 C40 118.6(7) . . ?
C43 C42 C39 177.9(8) . . ?
C42 C43 C44 177.9(8) . . ?
C46 C44 C45 119.6(5) . . ?
C46 C44 C43 121.2(6) . . ?
C45 C44 C43 119.2(6) . . ?
C46 C45 C44 119.9(6) 7_575 . ?
C45 C46 C44 120.5(6) 7_575 . ?
C8S C7S C12S 120.0 . . ?
C8S C7S C7S1 111(2) . . ?
C12S C7S C7S1 129(2) . . ?
C7S C8S C9S 120.0 . . ?
C10S C9S C8S 120.0 . . ?
C9S C10S C11S 120.0 . . ?
C10S C11S C12S 120.0 . . ?
C11S C12S C7S 120.0 . . ?
C20S C19S C24S 120.0 . . ?
C21S C20S C19S 120.0 . . ?
C22S C21S C20S 120.0 . . ?
C21S C22S C23S 120.0 . . ?
C24S C23S C22S 120.0 . . ?
C23S C24S C19S 120.0 . . ?
C23S C24S C25S 136.5(18) . . ?
C19S C24S C25S 103.5(18) . . ?
C27S C26S C31S 120.0 . . ?
C28S C27S C26S 120.0 . . ?
C27S C28S C29S 120.0 . . ?
C30S C29S C28S 120.0 . . ?
C29S C30S C31S 120.0 . . ?
C30S C31S C26S 120.0 . . ?
C30S C31S C32S 152.3(14) . . ?
C26S C31S C32S 87.2(14) . . ?
C34S C33S C38S 120.0 . . ?
C33S C34S C35S 120.0 . . ?
C36S C35S C34S 120.0 . . ?
C35S C36S C37S 120.0 . . ?
C38S C37S C36S 120.0 . . ?
C37S C38S C33S 120.0 . . ?
C37S C38S C39S 123.8(18) . . ?
C33S C38S C39S 116.1(18) . . ?

_refine_diff_density_max         1.249
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.136



_exptl_crystal_recrystallization_method 
'sc to sc after immersing crsystals in a solution of toluene'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_1@PYR_SQ
_database_code_depnum_ccdc_archive 'CCDC 1415921'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2015-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H64 Co N14 S2'
_chemical_formula_weight         1272.44

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'
S S 0.1246 0.1234 '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      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                   11.653(4)
_cell_length_b                   13.567(6)
_cell_length_c                   13.662(6)
_cell_angle_alpha                94.50(2)
_cell_angle_beta                 94.78(2)
_cell_angle_gamma                111.12(2)
_cell_volume                     1994.0(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2749
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      19.14

_exptl_crystal_description       CUBIC
_exptl_crystal_colour            ORANGE/BROWN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_F_000             665
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.313
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11175
_diffrn_reflns_av_unetI/netI     0.1435
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.620
_diffrn_reflns_theta_max         20.846
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.563
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.563
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.563
_reflns_number_total             4058
_reflns_number_gt                2223
_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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] 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         4058
_refine_ls_number_parameters     143
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.2098
_refine_ls_R_factor_gt           0.1702
_refine_ls_wR_factor_ref         0.4078
_refine_ls_wR_factor_gt          0.3830
_refine_ls_goodness_of_fit_ref   1.884
_refine_ls_restrained_S_all      1.886
_refine_ls_shift/su_max          4.237
_refine_ls_shift/su_mean         0.030

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 0.5000 0.0313(9) Uani 1 2 d S . P . .
N1 N 0.6145(9) 0.5935(8) 0.6187(8) 0.041(3) Uani 1 1 d . . . . .
C1 C 0.6935(14) 0.6572(12) 0.6762(12) 0.061(4) Uiso 1 1 d . . . . .
S1 S 0.7922(6) 0.7520(6) 0.7543(4) 0.194(4) Uani 1 1 d . . . . .
N2 N 0.6179(6) 0.5994(6) 0.3972(5) 0.032(3) Uani 1 1 d G . . . .
C2 C 0.6044(7) 0.5633(5) 0.2973(6) 0.049(4) Uani 1 1 d G . . . .
H2A H 0.5475 0.4939 0.2727 0.059 Uiso 1 1 calc R U . . .
C3 C 0.6743(9) 0.6286(7) 0.2334(5) 0.069(5) Uiso 1 1 d G . . . .
H3A H 0.6651 0.6039 0.1651 0.083 Uiso 1 1 calc R U . . .
C4 C 0.7576(8) 0.7302(7) 0.2693(6) 0.070(5) Uiso 1 1 d DG . . . .
C5 C 0.7711(9) 0.7663(5) 0.3692(7) 0.109(8) Uani 1 1 d G . . . .
H5A H 0.8281 0.8357 0.3938 0.130 Uiso 1 1 calc R U . . .
C6 C 0.7013(8) 0.7009(7) 0.4332(5) 0.132(9) Uani 1 1 d G . . . .
H6A H 0.7105 0.7257 0.5015 0.159 Uiso 1 1 calc R U . . .
C7 C 0.8322(18) 0.7972(15) 0.1997(12) 0.133(10) Uani 1 1 d D . . . .
C8 C 0.8801(17) 0.8556(17) 0.1493(14) 0.165(12) Uani 1 1 d D . . . .
C9 C 0.9496(19) 0.9210(14) 0.0791(15) 0.37(3) Uani 1 1 d D . . . .
C10 C 1.069(2) 0.994(2) 0.109(2) 0.200(12) Uiso 1 1 d D . . . .
H10 H 1.1237 0.9939 0.1642 0.240 Uiso 1 1 calc R U . . .
C11 C 0.901(3) 0.907(3) -0.019(2) 0.280(19) Uiso 1 1 d D . . . .
H11 H 0.8444 0.8372 -0.0431 0.336 Uiso 1 1 calc R U . . .
N3 N 0.6076(5) 0.3949(4) 0.5002(4) -0.0010(18) Uiso 1 1 d G . . . .
C12 C 0.6237(7) 0.3458(6) 0.4121(3) 0.062(4) Uiso 1 1 d G . . . .
H12 H 0.5895 0.3581 0.3508 0.075 Uiso 1 1 calc R U . . .
C13 C 0.6899(7) 0.2786(6) 0.4136(4) 0.057(4) Uiso 1 1 d G . . . .
H13 H 0.7009 0.2450 0.3534 0.068 Uiso 1 1 calc R U . . .
C14 C 0.7400(6) 0.2606(5) 0.5033(6) 0.020(3) Uiso 1 1 d G . . . .
C15 C 0.7239(7) 0.3098(6) 0.5914(4) 0.054(4) Uiso 1 1 d G . . . .
H15 H 0.7581 0.2975 0.6528 0.064 Uiso 1 1 calc R U . . .
C16 C 0.6577(7) 0.3769(5) 0.5899(3) 0.041(3) Uiso 1 1 d G . . . .
H16 H 0.6467 0.4105 0.6501 0.049 Uiso 1 1 calc R U . . .
C17 C 0.8132(9) 0.1886(8) 0.5047(8) 0.023(3) Uani 1 1 d . . . . .
C18 C 0.8610(10) 0.1367(9) 0.5066(8) 0.028(3) Uiso 1 1 d . . . . .
C19 C 0.9327(9) 0.0614(8) 0.5031(8) 0.020(3) Uiso 1 1 d . . . . .
C20 C 1.0047(10) 0.0665(8) 0.4289(8) 0.029(3) Uani 1 1 d . . . . .
H20 H 1.0079 0.1130 0.3798 0.035 Uiso 1 1 calc R U . . .
C21 C 0.9250(11) -0.0001(9) 0.5728(9) 0.043(4) Uani 1 1 d . . . . .
H21 H 0.8738 -0.0005 0.6234 0.052 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 2.029(10) . ?
Co1 N1 2.029(10) 2_666 ?
Co1 N3 2.212(4) 2_666 ?
Co1 N3 2.212(4) . ?
Co1 N2 2.228(6) . ?
Co1 N2 2.228(6) 2_666 ?
N1 C1 1.188(16) . ?
C1 S1 1.621(17) . ?
N2 C2 1.3900 . ?
N2 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 C7 1.480(13) . ?
C5 C6 1.3900 . ?
C7 C8 1.116(16) . ?
C8 C9 1.452(16) . ?
C9 C11 1.378(19) . ?
C9 C10 1.390(17) . ?
C10 C11 1.85(4) 2_775 ?
C11 C10 1.85(4) 2_775 ?
N3 C12 1.3900 . ?
N3 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C14 C17 1.511(11) . ?
C15 C16 1.3900 . ?
C17 C18 1.044(13) . ?
C18 C19 1.536(16) . ?
C19 C21 1.302(15) . ?
C19 C20 1.359(14) . ?
C20 C21 1.419(15) 2_756 ?
C21 C20 1.419(15) 2_756 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 180.0(5) . 2_666 ?
N1 Co1 N3 89.9(3) . 2_666 ?
N1 Co1 N3 90.1(3) 2_666 2_666 ?
N1 Co1 N3 90.1(3) . . ?
N1 Co1 N3 89.9(3) 2_666 . ?
N3 Co1 N3 180.0(3) 2_666 . ?
N1 Co1 N2 90.9(3) . . ?
N1 Co1 N2 89.1(3) 2_666 . ?
N3 Co1 N2 88.6(2) 2_666 . ?
N3 Co1 N2 91.4(2) . . ?
N1 Co1 N2 89.1(3) . 2_666 ?
N1 Co1 N2 90.9(3) 2_666 2_666 ?
N3 Co1 N2 91.4(2) 2_666 2_666 ?
N3 Co1 N2 88.6(2) . 2_666 ?
N2 Co1 N2 180.0 . 2_666 ?
C1 N1 Co1 168.6(11) . . ?
N1 C1 S1 173.8(14) . . ?
C2 N2 C6 120.0 . . ?
C2 N2 Co1 120.8(4) . . ?
C6 N2 Co1 119.1(4) . . ?
C3 C2 N2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C7 118.7(9) . . ?
C5 C4 C7 121.3(9) . . ?
C4 C5 C6 120.0 . . ?
C5 C6 N2 120.0 . . ?
C8 C7 C4 171(3) . . ?
C7 C8 C9 172(3) . . ?
C11 C9 C10 119(2) . . ?
C11 C9 C8 120(2) . . ?
C10 C9 C8 120(2) . . ?
C9 C10 C11 106(2) . 2_775 ?
C9 C11 C10 129(3) . 2_775 ?
C12 N3 C16 120.0 . . ?
C12 N3 Co1 120.8(3) . . ?
C16 N3 Co1 119.2(3) . . ?
N3 C12 C13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 C17 120.1(6) . . ?
C13 C14 C17 119.9(6) . . ?
C14 C15 C16 120.0 . . ?
C15 C16 N3 120.0 . . ?
C18 C17 C14 177.8(12) . . ?
C17 C18 C19 176.6(13) . . ?
C21 C19 C20 124.0(11) . . ?
C21 C19 C18 118.6(11) . . ?
C20 C19 C18 117.3(10) . . ?
C19 C20 C21 117.7(10) . 2_756 ?
C19 C21 C20 118.3(11) . 2_756 ?

_refine_diff_density_max         2.124
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.166

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.186 0.290 0.045 1279 617 ' '
_platon_squeeze_details          
;
;

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'SC to SC after immersing crystals in a solution of pyrrole'
_exptl_crystal_preparation       'Magnetic properties'
