# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_matrix_0m
_database_code_depnum_ccdc_archive 'CCDC 1479868'
_audit_update_record             
;
2016-05-16 deposited with the CCDC.
2016-06-09 downloaded from the CCDC.
;
_audit_creation_date             2016-05-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        'tetrabutylammonium cobalt bis-dmit'
_chemical_formula_moiety         'C6 Co S10, 2(C16 H36 N)'
_chemical_formula_sum            'C38 H72 Co N2 S10'
_chemical_formula_weight         936.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.3767(16)
_cell_length_b                   8.6094(7)
_cell_length_c                   31.158(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.972(5)
_cell_angle_gamma                90
_cell_volume                     4839.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8137
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.67
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0985 before and 0.0769 after correction.
The Ratio of minimum to maximum transmission is 0.8977.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2004
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 
'Crystallized from vapor diffusions of diethyl ether into acetonitrile.'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.785
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            26262
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.785
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.340
_diffrn_reflns_theta_min         2.393
_diffrn_ambient_temperature      99.95
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.785
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          None
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4198
_reflns_number_total             5725
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5725
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0586
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0198P)²+12.5589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1069
_refine_special_details          None
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C008(H00A,H00B), C009(H00C,H00D), C00A(H00E,H00F), C00B(H00G,H00H), C00D(H00I,
 H00J), C00E(H00K,H00L), C00F(H00M,H00N), C00G(H00O,H00P), C00H(H00Q,H00R),
 C00I(H00S,H00T), C00J(H00U,H00V), C00K(H00W,H00X)
2.b Idealised Me refined as rotating group:
 C00M(H00Y,H,HA), C00O(H00Z,HB,HC), C00P(H00,HD,HE), C00Q(H0AA,HF,HG)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co01 Co 0.0000 0.91951(7) 0.2500 0.01755(15) Uani 1 2 d S T P . .
S002 S 0.01829(4) 0.79731(9) 0.31712(2) 0.01916(18) Uani 1 1 d . . . . .
S003 S 0.11370(4) 1.03984(9) 0.26331(2) 0.02004(18) Uani 1 1 d . . . . .
S004 S 0.14536(4) 0.84027(9) 0.39263(2) 0.02124(19) Uani 1 1 d . . . . .
S005 S 0.23182(4) 1.02356(9) 0.34458(2) 0.02153(19) Uani 1 1 d . . . . .
S006 S 0.29432(5) 0.94767(11) 0.43767(3) 0.0316(2) Uani 1 1 d . . . . .
N007 N 0.33765(14) 0.4905(3) 0.38083(7) 0.0170(5) Uani 1 1 d . . . . .
C008 C 0.28350(17) 0.5074(4) 0.41163(9) 0.0194(7) Uani 1 1 d . . . . .
H00A H 0.3119 0.5353 0.4409 0.023 Uiso 1 1 calc R . . . .
H00B H 0.2500 0.5954 0.4014 0.023 Uiso 1 1 calc R . . . .
C009 C 0.37678(17) 0.6463(3) 0.38159(9) 0.0184(7) Uani 1 1 d . . . . .
H00C H 0.3388 0.7270 0.3719 0.022 Uiso 1 1 calc R . . . .
H00D H 0.3998 0.6700 0.4123 0.022 Uiso 1 1 calc R . . . .
C00A C 0.23805(18) 0.5600(4) 0.31240(9) 0.0223(7) Uani 1 1 d . . . . .
H00E H 0.2608 0.6596 0.3060 0.027 Uiso 1 1 calc R . . . .
H00F H 0.2023 0.5814 0.3317 0.027 Uiso 1 1 calc R . . . .
C00B C 0.39149(16) 0.3582(3) 0.39436(9) 0.0183(6) Uani 1 1 d . . . . .
H00G H 0.4211 0.3439 0.3712 0.022 Uiso 1 1 calc R . . . .
H00H H 0.3624 0.2620 0.3955 0.022 Uiso 1 1 calc R . . . .
C00C C 0.14354(16) 0.9708(3) 0.31587(9) 0.0182(6) Uani 1 1 d . . . . .
C00D C 0.19835(17) 0.4851(4) 0.26994(9) 0.0223(7) Uani 1 1 d . . . . .
H00I H 0.2355 0.4547 0.2523 0.027 Uiso 1 1 calc R . . . .
H00J H 0.1730 0.3896 0.2770 0.027 Uiso 1 1 calc R . . . .
C00E C 0.23627(18) 0.3669(4) 0.41663(10) 0.0232(7) Uani 1 1 d . . . . .
H00K H 0.2685 0.2799 0.4294 0.028 Uiso 1 1 calc R . . . .
H00L H 0.2090 0.3340 0.3875 0.028 Uiso 1 1 calc R . . . .
C00F C 0.29742(17) 0.4492(3) 0.33467(9) 0.0185(7) Uani 1 1 d . . . . .
H00M H 0.3351 0.4393 0.3159 0.022 Uiso 1 1 calc R . . . .
H00N H 0.2744 0.3458 0.3359 0.022 Uiso 1 1 calc R . . . .
C00G C 0.48695(17) 0.2227(4) 0.44781(10) 0.0231(7) Uani 1 1 d . . . . .
H00O H 0.4515 0.1398 0.4517 0.028 Uiso 1 1 calc R . . . .
H00P H 0.5096 0.1942 0.4225 0.028 Uiso 1 1 calc R . . . .
C00H C 0.47094(18) 0.8215(4) 0.36016(11) 0.0255(7) Uani 1 1 d . . . . .
H00Q H 0.4921 0.8378 0.3915 0.031 Uiso 1 1 calc R . . . .
H00R H 0.4322 0.9011 0.3512 0.031 Uiso 1 1 calc R . . . .
C00I C 0.44484(17) 0.3751(4) 0.43780(9) 0.0218(7) Uani 1 1 d . . . . .
H00S H 0.4171 0.3993 0.4613 0.026 Uiso 1 1 calc R . . . .
H00T H 0.4800 0.4610 0.4361 0.026 Uiso 1 1 calc R . . . .
C00J C 0.18135(19) 0.4051(4) 0.44612(11) 0.0292(8) Uani 1 1 d . . . . .
H00U H 0.2083 0.4530 0.4734 0.035 Uiso 1 1 calc R . . . .
H00V H 0.1450 0.4818 0.4313 0.035 Uiso 1 1 calc R . . . .
C00K C 0.43578(18) 0.6610(4) 0.35416(10) 0.0232(7) Uani 1 1 d . . . . .
H00W H 0.4135 0.6445 0.3230 0.028 Uiso 1 1 calc R . . . .
H00X H 0.4742 0.5806 0.3630 0.028 Uiso 1 1 calc R . . . .
C00L C 0.22776(18) 0.9388(4) 0.39418(10) 0.0219(7) Uani 1 1 d . . . . .
C00M C 0.1404(2) 0.2627(4) 0.45737(12) 0.0363(9) Uani 1 1 d . . . . .
H00Y H 0.1140 0.2143 0.4304 0.055 Uiso 1 1 calc GR . . . .
H H 0.1048 0.2931 0.4756 0.055 Uiso 1 1 calc GR . . . .
HA H 0.1760 0.1885 0.4734 0.055 Uiso 1 1 calc GR . . . .
C00N C 0.10427(17) 0.8783(3) 0.33833(9) 0.0184(7) Uani 1 1 d . . . . .
C00O C 0.5318(2) 0.8424(4) 0.33357(12) 0.0362(9) Uani 1 1 d . . . . .
H00Z H 0.5110 0.8269 0.3025 0.054 Uiso 1 1 calc GR . . . .
HB H 0.5712 0.7663 0.3431 0.054 Uiso 1 1 calc GR . . . .
HC H 0.5522 0.9476 0.3381 0.054 Uiso 1 1 calc GR . . . .
C00P C 0.54738(19) 0.2313(4) 0.48859(11) 0.0331(8) Uani 1 1 d . . . . .
H00 H 0.5843 0.3090 0.4843 0.050 Uiso 1 1 calc GR . . . .
HD H 0.5714 0.1296 0.4940 0.050 Uiso 1 1 calc GR . . . .
HE H 0.5254 0.2607 0.5137 0.050 Uiso 1 1 calc GR . . . .
C00Q C 0.14191(19) 0.5921(4) 0.24305(10) 0.0330(9) Uani 1 1 d . . . . .
H0AA H 0.1206 0.5414 0.2154 0.049 Uiso 1 1 calc GR . . . .
HF H 0.1662 0.6890 0.2371 0.049 Uiso 1 1 calc GR . . . .
HG H 0.1025 0.6152 0.2593 0.049 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 S002 2.3079(8) 2 ?
Co01 S002 2.3078(8) . ?
Co01 S003 2.2981(8) 2 ?
Co01 S003 2.2981(8) . ?
S002 C00N 1.739(3) . ?
S003 C00C 1.730(3) . ?
S004 C00L 1.729(3) . ?
S004 C00N 1.748(3) . ?
S005 C00C 1.757(3) . ?
S005 C00L 1.723(3) . ?
S006 C00L 1.645(3) . ?
N007 C008 1.515(4) . ?
N007 C009 1.520(4) . ?
N007 C00B 1.515(4) . ?
N007 C00F 1.529(3) . ?
C008 H00A 0.9900 . ?
C008 H00B 0.9900 . ?
C008 C00E 1.514(4) . ?
C009 H00C 0.9900 . ?
C009 H00D 0.9900 . ?
C009 C00K 1.508(4) . ?
C00A H00E 0.9900 . ?
C00A H00F 0.9900 . ?
C00A C00D 1.526(4) . ?
C00A C00F 1.514(4) . ?
C00B H00G 0.9900 . ?
C00B H00H 0.9900 . ?
C00B C00I 1.520(4) . ?
C00C C00N 1.355(4) . ?
C00D H00I 0.9900 . ?
C00D H00J 0.9900 . ?
C00D C00Q 1.515(4) . ?
C00E H00K 0.9900 . ?
C00E H00L 0.9900 . ?
C00E C00J 1.524(4) . ?
C00F H00M 0.9900 . ?
C00F H00N 0.9900 . ?
C00G H00O 0.9900 . ?
C00G H00P 0.9900 . ?
C00G C00I 1.525(4) . ?
C00G C00P 1.522(4) . ?
C00H H00Q 0.9900 . ?
C00H H00R 0.9900 . ?
C00H C00K 1.522(4) . ?
C00H C00O 1.523(4) . ?
C00I H00S 0.9900 . ?
C00I H00T 0.9900 . ?
C00J H00U 0.9900 . ?
C00J H00V 0.9900 . ?
C00J C00M 1.514(5) . ?
C00K H00W 0.9900 . ?
C00K H00X 0.9900 . ?
C00M H00Y 0.9800 . ?
C00M H 0.9800 . ?
C00M HA 0.9800 . ?
C00O H00Z 0.9800 . ?
C00O HB 0.9800 . ?
C00O HC 0.9800 . ?
C00P H00 0.9800 . ?
C00P HD 0.9800 . ?
C00P HE 0.9800 . ?
C00Q H0AA 0.9800 . ?
C00Q HF 0.9800 . ?
C00Q HG 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S002 Co01 S002 125.76(5) . 2 ?
S003 Co01 S002 94.09(3) 2 2 ?
S003 Co01 S002 94.09(3) . . ?
S003 Co01 S002 109.85(3) . 2 ?
S003 Co01 S002 109.86(3) 2 . ?
S003 Co01 S003 126.41(5) . 2 ?
C00N S002 Co01 97.27(10) . . ?
C00C S003 Co01 97.44(11) . . ?
C00L S004 C00N 98.61(15) . . ?
C00L S005 C00C 98.85(15) . . ?
C008 N007 C009 105.8(2) . . ?
C008 N007 C00B 111.6(2) . . ?
C008 N007 C00F 111.1(2) . . ?
C009 N007 C00F 111.3(2) . . ?
C00B N007 C009 112.2(2) . . ?
C00B N007 C00F 105.1(2) . . ?
N007 C008 H00A 108.1 . . ?
N007 C008 H00B 108.1 . . ?
H00A C008 H00B 107.3 . . ?
C00E C008 N007 116.6(2) . . ?
C00E C008 H00A 108.1 . . ?
C00E C008 H00B 108.1 . . ?
N007 C009 H00C 108.0 . . ?
N007 C009 H00D 108.0 . . ?
H00C C009 H00D 107.3 . . ?
C00K C009 N007 117.0(2) . . ?
C00K C009 H00C 108.0 . . ?
C00K C009 H00D 108.0 . . ?
H00E C00A H00F 108.4 . . ?
C00D C00A H00E 110.0 . . ?
C00D C00A H00F 110.0 . . ?
C00F C00A H00E 110.0 . . ?
C00F C00A H00F 110.0 . . ?
C00F C00A C00D 108.4(2) . . ?
N007 C00B H00G 108.1 . . ?
N007 C00B H00H 108.1 . . ?
N007 C00B C00I 116.9(2) . . ?
H00G C00B H00H 107.3 . . ?
C00I C00B H00G 108.1 . . ?
C00I C00B H00H 108.1 . . ?
S003 C00C S005 119.25(18) . . ?
C00N C00C S003 125.9(2) . . ?
C00N C00C S005 114.8(2) . . ?
C00A C00D H00I 109.0 . . ?
C00A C00D H00J 109.0 . . ?
H00I C00D H00J 107.8 . . ?
C00Q C00D C00A 112.7(3) . . ?
C00Q C00D H00I 109.0 . . ?
C00Q C00D H00J 109.0 . . ?
C008 C00E H00K 109.6 . . ?
C008 C00E H00L 109.6 . . ?
C008 C00E C00J 110.4(3) . . ?
H00K C00E H00L 108.1 . . ?
C00J C00E H00K 109.6 . . ?
C00J C00E H00L 109.6 . . ?
N007 C00F H00M 107.9 . . ?
N007 C00F H00N 107.9 . . ?
C00A C00F N007 117.5(2) . . ?
C00A C00F H00M 107.9 . . ?
C00A C00F H00N 107.9 . . ?
H00M C00F H00N 107.2 . . ?
H00O C00G H00P 107.8 . . ?
C00I C00G H00O 109.0 . . ?
C00I C00G H00P 109.0 . . ?
C00P C00G H00O 109.0 . . ?
C00P C00G H00P 109.0 . . ?
C00P C00G C00I 113.0(3) . . ?
H00Q C00H H00R 107.9 . . ?
C00K C00H H00Q 109.1 . . ?
C00K C00H H00R 109.1 . . ?
C00K C00H C00O 112.3(3) . . ?
C00O C00H H00Q 109.1 . . ?
C00O C00H H00R 109.1 . . ?
C00B C00I C00G 108.4(2) . . ?
C00B C00I H00S 110.0 . . ?
C00B C00I H00T 110.0 . . ?
C00G C00I H00S 110.0 . . ?
C00G C00I H00T 110.0 . . ?
H00S C00I H00T 108.4 . . ?
C00E C00J H00U 109.1 . . ?
C00E C00J H00V 109.1 . . ?
H00U C00J H00V 107.9 . . ?
C00M C00J C00E 112.3(3) . . ?
C00M C00J H00U 109.1 . . ?
C00M C00J H00V 109.1 . . ?
C009 C00K C00H 109.9(3) . . ?
C009 C00K H00W 109.7 . . ?
C009 C00K H00X 109.7 . . ?
C00H C00K H00W 109.7 . . ?
C00H C00K H00X 109.7 . . ?
H00W C00K H00X 108.2 . . ?
S005 C00L S004 111.72(17) . . ?
S006 C00L S004 123.75(19) . . ?
S006 C00L S005 124.5(2) . . ?
C00J C00M H00Y 109.5 . . ?
C00J C00M H 109.5 . . ?
C00J C00M HA 109.5 . . ?
H00Y C00M H 109.5 . . ?
H00Y C00M HA 109.5 . . ?
H C00M HA 109.5 . . ?
S002 C00N S004 119.12(17) . . ?
C00C C00N S002 125.1(2) . . ?
C00C C00N S004 115.8(2) . . ?
C00H C00O H00Z 109.5 . . ?
C00H C00O HB 109.5 . . ?
C00H C00O HC 109.5 . . ?
H00Z C00O HB 109.5 . . ?
H00Z C00O HC 109.5 . . ?
HB C00O HC 109.5 . . ?
C00G C00P H00 109.5 . . ?
C00G C00P HD 109.5 . . ?
C00G C00P HE 109.5 . . ?
H00 C00P HD 109.5 . . ?
H00 C00P HE 109.5 . . ?
HD C00P HE 109.5 . . ?
C00D C00Q H0AA 109.5 . . ?
C00D C00Q HF 109.5 . . ?
C00D C00Q HG 109.5 . . ?
H0AA C00Q HF 109.5 . . ?
H0AA C00Q HG 109.5 . . ?
HF C00Q HG 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co01 S002 C00N S004 174.69(15) . . . . ?
Co01 S002 C00N C00C -5.5(3) . . . . ?
Co01 S003 C00C S005 179.24(15) . . . . ?
Co01 S003 C00C C00N -1.6(3) . . . . ?
S003 C00C C00N S002 5.4(4) . . . . ?
S003 C00C C00N S004 -174.70(17) . . . . ?
S005 C00C C00N S002 -175.40(17) . . . . ?
S005 C00C C00N S004 4.5(3) . . . . ?
N007 C008 C00E C00J -176.3(3) . . . . ?
N007 C009 C00K C00H -177.8(2) . . . . ?
N007 C00B C00I C00G 173.0(2) . . . . ?
C008 N007 C009 C00K 178.6(3) . . . . ?
C008 N007 C00B C00I -65.1(3) . . . . ?
C008 N007 C00F C00A 58.0(3) . . . . ?
C008 C00E C00J C00M -171.8(3) . . . . ?
C009 N007 C008 C00E 179.5(2) . . . . ?
C009 N007 C00B C00I 53.4(3) . . . . ?
C009 N007 C00F C00A -59.6(3) . . . . ?
C00B N007 C008 C00E -58.3(3) . . . . ?
C00B N007 C009 C00K 56.7(3) . . . . ?
C00B N007 C00F C00A 178.8(3) . . . . ?
C00C S005 C00L S004 2.19(19) . . . . ?
C00C S005 C00L S006 -178.7(2) . . . . ?
C00D C00A C00F N007 -172.1(2) . . . . ?
C00F N007 C008 C00E 58.7(3) . . . . ?
C00F N007 C009 C00K -60.6(3) . . . . ?
C00F N007 C00B C00I 174.4(2) . . . . ?
C00F C00A C00D C00Q -175.2(3) . . . . ?
C00L S004 C00N S002 177.28(18) . . . . ?
C00L S004 C00N C00C -2.6(3) . . . . ?
C00L S005 C00C S003 175.13(18) . . . . ?
C00L S005 C00C C00N -4.1(3) . . . . ?
C00N S004 C00L S005 -0.26(19) . . . . ?
C00N S004 C00L S006 -179.4(2) . . . . ?
C00O C00H C00K C009 179.3(3) . . . . ?
C00P C00G C00I C00B 174.5(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted under paratone oil'
_olex2_submission_original_sample_id (Bu4N)2Co(C3S5)2
_olex2_submission_special_instructions 'No special instructions were received'

_chemical_properties_physical    Air-sensitive,Hygroscopic,Oxygen-sensitive
####################################################################### 
# 
# 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_cu_scc69_0m
_database_code_depnum_ccdc_archive 'CCDC 1480094'
_audit_update_record             
;
2016-05-16 deposited with the CCDC.
2016-06-09 downloaded from the CCDC.
;
_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        '[bis(triphenylphosphine)iminium]2[Co(dmit)2]'
_chemical_formula_moiety         '0.08(C6 Co S10), 0.15(C36 H30 N P2)'
_chemical_formula_sum            'C5.89 H4.53 Co0.08 N0.15 P0.30 S0.75'
_chemical_formula_weight         115.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.6545(4)
_cell_length_b                   20.7093(10)
_cell_length_c                   35.6868(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.969(3)
_cell_angle_gamma                90
_cell_volume                     7134.1(5)
_cell_formula_units_Z            53
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.019
_cell_measurement_theta_min      4.269
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.240
_exptl_absorpt_coefficient_mu    5.832
_exptl_absorpt_correction_T_max  0.3030
_exptl_absorpt_correction_T_min  0.1833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.0835 before and 0.0596 after correction. The Ratio of minimum to maximum transmission is 0.6050. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3156
_exptl_crystal_preparation       
'Prepared by ligating the sodium salt of dmit to cobalt dichloride in methanol followed by addition of bis(triphenylphosphine)iminium chloride.'
_exptl_crystal_recrystallization_method 
'Crystallized by allowing diethyl ether to diffuse into a concentrated solution of the product in acetonitrile.'
_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.025
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.664
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            30065
_diffrn_reflns_point_group_measured_fraction_full 0.664
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         55.139
_diffrn_reflns_theta_min         3.269
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.664
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6631
_reflns_number_total             8581
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 V2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         8581
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0444P)²+11.2781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1180
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00J(H00J), C00K(H00K), C00P(H00P), C00Q(H00Q), C00T(H00T),
 C00U(H00U), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C012(H012), C013(H013), C015(H015), C016(H016), C019(H019), C01A(H01A),
 C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01H(H01H),
 C01I(H01I), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01V(H01V), C01X(H01X),
 C01Z(H01Z), C020(H020), C021(H021), C023(H023), C024(H024), C025(H025),
 C026(H026), C027(H027), C028(H028), C029(H029), C02A(H02A), C02B(H02B),
 C02C(H02C), C02D(H02D), C02E(H02E), C02F(H02F), C02G(H02G), C02H(H02H),
 C02I(H02I), C02J(H02J), C02K(H02K), C02L(H02L), C02M(H02M), C02N(H02N)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co01 Co 0.90286(7) 0.13496(4) 0.74136(2) 0.0329(2) Uani 1 1 d . . . . .
P002 P 0.61256(11) 0.89158(6) 0.66681(3) 0.0266(3) Uani 1 1 d . . . . .
S003 S 0.71481(11) 0.13247(6) 0.70073(3) 0.0339(3) Uani 1 1 d . . . . .
P004 P 0.69550(11) 0.35857(6) 0.61599(3) 0.0274(3) Uani 1 1 d . . . . .
P005 P 0.52645(11) 0.87644(6) 0.58523(3) 0.0279(3) Uani 1 1 d . . . . .
S006 S 0.92570(12) 0.20982(6) 0.78919(3) 0.0345(3) Uani 1 1 d . . . . .
P007 P 0.47842(11) 0.45648(6) 0.60785(3) 0.0285(3) Uani 1 1 d . . . . .
S008 S 1.05868(11) 0.15173(6) 0.69371(4) 0.0358(3) Uani 1 1 d . . . . .
S009 S 0.71779(12) 0.11059(6) 0.61750(3) 0.0364(3) Uani 1 1 d . . . . .
S00A S 1.01098(12) 0.12451(6) 0.61174(4) 0.0374(3) Uani 1 1 d . . . . .
S00B S 0.84629(13) 0.09343(7) 0.54237(4) 0.0433(3) Uani 1 1 d . . . . .
S00C S 0.91418(13) 0.04804(6) 0.78108(4) 0.0430(3) Uani 1 1 d . . . . .
S00D S 0.99590(13) 0.18482(7) 0.86990(4) 0.0430(3) Uani 1 1 d . . . . .
S00E S 0.99068(12) 0.04740(6) 0.86331(4) 0.0418(3) Uani 1 1 d . . . . .
S00F S 1.05553(15) 0.10523(8) 0.93811(4) 0.0553(4) Uani 1 1 d . . . . .
N00G N 0.5334(4) 0.87313(17) 0.62917(10) 0.0272(9) Uani 1 1 d . . . . .
N00H N 0.6271(3) 0.42460(17) 0.60306(10) 0.0291(9) Uani 1 1 d . . . . .
C00I C 0.4445(5) 0.7631(2) 0.73821(13) 0.0304(12) Uani 1 1 d . . . . .
H00I H 0.3545 0.7543 0.7473 0.036 Uiso 1 1 calc R . . . .
C00J C 0.4639(4) 0.8123(2) 0.71330(13) 0.0299(11) Uani 1 1 d . . . . .
H00J H 0.3868 0.8373 0.7051 0.036 Uiso 1 1 calc R . . . .
C00K C 0.9022(4) 0.3958(2) 0.56789(12) 0.0284(11) Uani 1 1 d . . . . .
H00K H 0.8742 0.4386 0.5735 0.034 Uiso 1 1 calc R . . . .
C00L C 0.4960(4) 0.5347(2) 0.62889(12) 0.0253(11) Uani 1 1 d . . . . .
C00M C 0.3629(4) 0.4103(2) 0.63581(12) 0.0264(11) Uani 1 1 d . . . . .
C00N C 0.7668(4) 0.3636(2) 0.66245(12) 0.0273(11) Uani 1 1 d . . . . .
C00O C 0.8350(4) 0.3433(2) 0.58425(12) 0.0278(11) Uani 1 1 d . . . . .
C00P C 0.8785(4) 0.2805(2) 0.57621(12) 0.0293(11) Uani 1 1 d . . . . .
H00P H 0.8337 0.2447 0.5873 0.035 Uiso 1 1 calc R . . . .
C00Q C 0.8296(4) 0.3095(2) 0.67954(12) 0.0283(11) Uani 1 1 d . . . . .
H00Q H 0.8333 0.2694 0.6666 0.034 Uiso 1 1 calc R . . . .
C00R C 0.7949(4) 0.9070(2) 0.66227(12) 0.0275(11) Uani 1 1 d . . . . .
C00S C 0.5961(4) 0.8263(2) 0.69971(12) 0.0259(11) Uani 1 1 d . . . . .
C00T C 0.3952(5) 0.5601(2) 0.65244(13) 0.0325(12) Uani 1 1 d . . . . .
H00T H 0.3152 0.5353 0.6578 0.039 Uiso 1 1 calc R . . . .
C00U C 0.7648(4) 0.4222(2) 0.68176(13) 0.0320(12) Uani 1 1 d . . . . .
H00U H 0.7249 0.4593 0.6702 0.038 Uiso 1 1 calc R . . . .
C00V C 0.4225(4) 0.8107(2) 0.56799(13) 0.0297(11) Uani 1 1 d . . . . .
C00W C 1.0204(5) 0.8690(2) 0.64402(13) 0.0332(12) Uani 1 1 d . . . . .
H00W H 1.0772 0.8376 0.6325 0.040 Uiso 1 1 calc R . . . .
C00X C 0.8782(4) 0.8601(2) 0.64541(13) 0.0332(12) Uani 1 1 d . . . . .
H00X H 0.8372 0.8224 0.6349 0.040 Uiso 1 1 calc R . . . .
C00Y C 0.8801(5) 0.3734(3) 0.73436(14) 0.0369(13) Uani 1 1 d . . . . .
H00Y H 0.9175 0.3765 0.7591 0.044 Uiso 1 1 calc R . . . .
C00Z C 0.4107(5) 0.6207(2) 0.66788(13) 0.0334(12) Uani 1 1 d . . . . .
H00Z H 0.3423 0.6372 0.6841 0.040 Uiso 1 1 calc R . . . .
C010 C 0.8857(4) 0.3152(2) 0.71524(14) 0.0339(12) Uani 1 1 d . . . . .
H010 H 0.9285 0.2788 0.7268 0.041 Uiso 1 1 calc R . . . .
C011 C 0.5301(4) 0.9594(2) 0.68868(13) 0.0268(11) Uani 1 1 d . . . . .
C012 C 0.7077(5) 0.7887(2) 0.71228(12) 0.0284(11) Uani 1 1 d . . . . .
H012 H 0.7982 0.7978 0.7037 0.034 Uiso 1 1 calc R . . . .
C013 C 1.0090(5) 0.3850(2) 0.54369(13) 0.0325(12) Uani 1 1 d . . . . .
H013 H 1.0536 0.4207 0.5323 0.039 Uiso 1 1 calc R . . . .
C014 C 0.5810(4) 0.2901(2) 0.61288(13) 0.0292(12) Uani 1 1 d . . . . .
C015 C 0.4342(4) 0.9955(2) 0.66878(14) 0.0317(12) Uani 1 1 d . . . . .
H015 H 0.4199 0.9875 0.6428 0.038 Uiso 1 1 calc R . . . .
C016 C 0.5555(5) 0.7263(2) 0.75008(13) 0.0316(12) Uani 1 1 d . . . . .
H016 H 0.5415 0.6922 0.7674 0.038 Uiso 1 1 calc R . . . .
C017 C 0.8061(4) 0.1290(2) 0.65926(13) 0.0282(11) Uani 1 1 d . . . . .
C018 C 0.9451(4) 0.1360(2) 0.65655(13) 0.0286(11) Uani 1 1 d . . . . .
C019 C 0.2074(5) 0.3268(2) 0.67877(14) 0.0345(12) Uani 1 1 d . . . . .
H019 H 0.1542 0.2980 0.6934 0.041 Uiso 1 1 calc R . . . .
C01A C 0.3897(4) 0.4048(2) 0.67435(13) 0.0308(12) Uani 1 1 d . . . . .
H01A H 0.4606 0.4300 0.6859 0.037 Uiso 1 1 calc R . . . .
C01B C 0.8209(5) 0.4265(3) 0.71772(14) 0.0377(13) Uani 1 1 d . . . . .
H01B H 0.8182 0.4663 0.7308 0.045 Uiso 1 1 calc R . . . .
C01C C 0.8555(4) 0.9624(2) 0.67732(13) 0.0313(12) Uani 1 1 d . . . . .
H01C H 0.7996 0.9945 0.6887 0.038 Uiso 1 1 calc R . . . .
C01D C 0.3117(5) 0.3623(2) 0.69558(14) 0.0327(12) Uani 1 1 d . . . . .
H01D H 0.3305 0.3577 0.7217 0.039 Uiso 1 1 calc R . . . .
C01E C 0.5339(4) 0.2705(2) 0.57723(13) 0.0310(12) Uani 1 1 d . . . . .
H01E H 0.5698 0.2905 0.5555 0.037 Uiso 1 1 calc R . . . .
C01F C 0.3578(5) 1.0434(2) 0.68632(15) 0.0358(12) Uani 1 1 d . . . . .
H01F H 0.2916 1.0680 0.6724 0.043 Uiso 1 1 calc R . . . .
C01G C 0.4008(4) 0.4673(2) 0.56227(13) 0.0309(12) Uani 1 1 d . . . . .
C01H C 1.0521(5) 0.3233(3) 0.53578(13) 0.0346(12) Uani 1 1 d . . . . .
H01H H 1.1265 0.3166 0.5191 0.042 Uiso 1 1 calc R . . . .
C01I C 0.9985(5) 0.9706(2) 0.67564(14) 0.0385(13) Uani 1 1 d . . . . .
H01I H 1.0404 1.0086 0.6856 0.046 Uiso 1 1 calc R . . . .
C01J C 0.4402(4) 0.9478(2) 0.56790(12) 0.0298(12) Uani 1 1 d . . . . .
C01K C 0.6874(5) 0.7384(2) 0.73719(13) 0.0321(12) Uani 1 1 d . . . . .
H01K H 0.7633 0.7124 0.7453 0.039 Uiso 1 1 calc R . . . .
C01L C 0.6114(5) 0.5717(2) 0.62069(13) 0.0348(12) Uani 1 1 d . . . . .
H01L H 0.6805 0.5551 0.6047 0.042 Uiso 1 1 calc R . . . .
C01M C 0.9872(5) 0.2708(3) 0.55204(13) 0.0347(12) Uani 1 1 d . . . . .
H01M H 1.0174 0.2282 0.5466 0.042 Uiso 1 1 calc R . . . .
C01N C 0.5542(5) 0.9730(2) 0.72641(14) 0.0343(12) Uani 1 1 d . . . . .
H01N H 0.6223 0.9494 0.7402 0.041 Uiso 1 1 calc R . . . .
C01O C 0.4286(4) 0.2121(2) 0.64034(15) 0.0353(12) Uani 1 1 d . . . . .
H01O H 0.3919 0.1916 0.6618 0.042 Uiso 1 1 calc R . . . .
C01P C 0.5273(4) 0.2599(2) 0.64467(13) 0.0300(12) Uani 1 1 d . . . . .
H01P H 0.5586 0.2722 0.6690 0.036 Uiso 1 1 calc R . . . .
C01Q C 0.1793(5) 0.3325(3) 0.64115(14) 0.0390(13) Uani 1 1 d . . . . .
H01Q H 0.1068 0.3079 0.6299 0.047 Uiso 1 1 calc R . . . .
C01R C 0.5260(5) 0.6573(2) 0.65966(13) 0.0363(12) Uani 1 1 d . . . . .
H01R H 0.5370 0.6991 0.6703 0.044 Uiso 1 1 calc R . . . .
C01S C 0.3788(5) 1.0549(2) 0.72388(16) 0.0392(13) Uani 1 1 d . . . . .
H01S H 0.3243 1.0864 0.7362 0.047 Uiso 1 1 calc R . . . .
C01T C 0.9585(4) 0.1553(2) 0.82505(13) 0.0325(12) Uani 1 1 d . . . . .
C01U C 0.9552(4) 0.0896(2) 0.82192(14) 0.0355(12) Uani 1 1 d . . . . .
C01V C 0.2563(5) 0.3741(2) 0.61954(14) 0.0356(12) Uani 1 1 d . . . . .
H01V H 0.2364 0.3780 0.5935 0.043 Uiso 1 1 calc R . . . .
C01W C 0.6934(5) 0.8667(2) 0.56412(13) 0.0346(12) Uani 1 1 d . . . . .
C01X C 0.4356(5) 0.2225(2) 0.57366(15) 0.0381(13) Uani 1 1 d . . . . .
H01X H 0.4044 0.2093 0.5495 0.046 Uiso 1 1 calc R . . . .
C01Y C 0.8577(5) 0.1080(2) 0.58830(14) 0.0342(12) Uani 1 1 d . . . . .
C01Z C 0.2995(5) 0.5137(2) 0.55546(14) 0.0334(12) Uani 1 1 d . . . . .
H01Z H 0.2681 0.5401 0.5754 0.040 Uiso 1 1 calc R . . . .
C020 C 1.0788(5) 0.9238(2) 0.65952(14) 0.0390(13) Uani 1 1 d . . . . .
H020 H 1.1765 0.9292 0.6591 0.047 Uiso 1 1 calc R . . . .
C021 C 0.3784(4) 0.8102(2) 0.53060(14) 0.0352(12) Uani 1 1 d . . . . .
H021 H 0.4011 0.8450 0.5145 0.042 Uiso 1 1 calc R . . . .
C022 C 1.0158(5) 0.1119(3) 0.89285(14) 0.0411(13) Uani 1 1 d . . . . .
C023 C 0.4422(5) 0.4280(2) 0.53269(13) 0.0373(13) Uani 1 1 d . . . . .
H023 H 0.5111 0.3959 0.5369 0.045 Uiso 1 1 calc R . . . .
C024 C 0.2864(5) 0.4827(3) 0.49092(14) 0.0406(13) Uani 1 1 d . . . . .
H024 H 0.2482 0.4885 0.4664 0.049 Uiso 1 1 calc R . . . .
C025 C 0.6255(5) 0.6332(2) 0.63586(15) 0.0408(13) Uani 1 1 d . . . . .
H025 H 0.7037 0.6588 0.6299 0.049 Uiso 1 1 calc R . . . .
C026 C 0.2444(5) 0.5215(2) 0.51972(14) 0.0375(13) Uani 1 1 d . . . . .
H026 H 0.1768 0.5540 0.5151 0.045 Uiso 1 1 calc R . . . .
C027 C 0.3829(5) 0.1939(2) 0.60510(15) 0.0406(13) Uani 1 1 d . . . . .
H027 H 0.3144 0.1612 0.6025 0.049 Uiso 1 1 calc R . . . .
C028 C 0.4788(5) 1.0211(2) 0.74392(14) 0.0410(13) Uani 1 1 d . . . . .
H028 H 0.4959 1.0307 0.7696 0.049 Uiso 1 1 calc R . . . .
C029 C 0.3014(5) 0.7585(3) 0.51699(16) 0.0448(14) Uani 1 1 d . . . . .
H029 H 0.2690 0.7584 0.4917 0.054 Uiso 1 1 calc R . . . .
C02A C 0.3842(5) 0.4352(2) 0.49748(14) 0.0407(13) Uani 1 1 d . . . . .
H02A H 0.4114 0.4075 0.4777 0.049 Uiso 1 1 calc R . . . .
C02B C 0.7387(5) 0.8050(3) 0.55674(15) 0.0491(15) Uani 1 1 d . . . . .
H02B H 0.6783 0.7693 0.5601 0.059 Uiso 1 1 calc R . . . .
C02C C 0.2724(6) 0.7078(3) 0.53988(18) 0.0558(16) Uani 1 1 d . . . . .
H02C H 0.2215 0.6720 0.5302 0.067 Uiso 1 1 calc R . . . .
C02D C 0.3892(5) 0.7593(3) 0.59103(15) 0.0468(14) Uani 1 1 d . . . . .
H02D H 0.4171 0.7596 0.6167 0.056 Uiso 1 1 calc R . . . .
C02E C 0.3158(6) 0.7078(3) 0.57670(18) 0.0613(17) Uani 1 1 d . . . . .
H02E H 0.2950 0.6721 0.5923 0.074 Uiso 1 1 calc R . . . .
C02F C 0.8734(6) 0.7949(4) 0.54428(17) 0.0664(19) Uani 1 1 d . . . . .
H02F H 0.9046 0.7523 0.5394 0.080 Uiso 1 1 calc R . . . .
C02G C 0.9601(6) 0.8457(4) 0.53904(17) 0.067(2) Uani 1 1 d . . . . .
H02G H 1.0513 0.8388 0.5303 0.080 Uiso 1 1 calc R . . . .
C02H C 0.7839(6) 0.9178(3) 0.5595(2) 0.081(2) Uani 1 1 d . . . . .
H02H H 0.7560 0.9606 0.5653 0.098 Uiso 1 1 calc R . . . .
C02I C 0.2945(11) 1.0558(4) 0.54407(18) 0.087(3) Uani 1 1 d . . . . .
H02I H 0.2446 1.0923 0.5351 0.104 Uiso 1 1 calc R . . . .
C02J C 0.4996(7) 0.9997(3) 0.5527(2) 0.097(3) Uani 1 1 d . . . . .
H02J H 0.5973 1.0003 0.5500 0.116 Uiso 1 1 calc R . . . .
C02K C 0.4243(10) 1.0517(4) 0.5409(3) 0.116(4) Uani 1 1 d . . . . .
H02K H 0.4719 1.0868 0.5297 0.139 Uiso 1 1 calc R . . . .
C02L C 0.9155(6) 0.9059(4) 0.5463(2) 0.094(3) Uani 1 1 d . . . . .
H02L H 0.9761 0.9413 0.5423 0.113 Uiso 1 1 calc R . . . .
C02M C 0.3001(6) 0.9508(3) 0.5731(3) 0.116(4) Uani 1 1 d . . . . .
H02M H 0.2538 0.9160 0.5849 0.140 Uiso 1 1 calc R . . . .
C02N C 0.2266(8) 1.0040(4) 0.5615(4) 0.163(6) Uani 1 1 d . . . . .
H02N H 0.1294 1.0058 0.5651 0.196 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 S003 2.3049(14) . ?
Co01 S006 2.3134(15) . ?
Co01 S008 2.3155(14) . ?
Co01 S00C 2.2926(15) . ?
P002 N00G 1.581(4) . ?
P002 C00R 1.799(4) . ?
P002 C00S 1.799(5) . ?
P002 C011 1.798(4) . ?
S003 C017 1.737(4) . ?
P004 N00H 1.584(4) . ?
P004 C00N 1.787(5) . ?
P004 C00O 1.803(4) . ?
P004 C014 1.799(5) . ?
P005 N00G 1.570(4) . ?
P005 C00V 1.794(5) . ?
P005 C01J 1.800(5) . ?
P005 C01W 1.802(5) . ?
S006 C01T 1.732(5) . ?
P007 N00H 1.592(4) . ?
P007 C00L 1.792(5) . ?
P007 C00M 1.787(4) . ?
P007 C01G 1.793(5) . ?
S008 C018 1.737(5) . ?
S009 C017 1.747(5) . ?
S009 C01Y 1.721(5) . ?
S00A C018 1.747(5) . ?
S00A C01Y 1.722(5) . ?
S00B C01Y 1.668(5) . ?
S00C C01U 1.732(5) . ?
S00D C01T 1.746(5) . ?
S00D C022 1.728(5) . ?
S00E C01U 1.745(5) . ?
S00E C022 1.716(6) . ?
S00F C022 1.660(5) . ?
C00I H00I 0.9500 . ?
C00I C00J 1.367(6) . ?
C00I C016 1.376(6) . ?
C00J H00J 0.9500 . ?
C00J C00S 1.404(6) . ?
C00K H00K 0.9500 . ?
C00K C00O 1.398(6) . ?
C00K C013 1.374(6) . ?
C00L C00T 1.399(6) . ?
C00L C01L 1.388(6) . ?
C00M C01A 1.400(6) . ?
C00M C01V 1.392(6) . ?
C00N C00Q 1.408(6) . ?
C00N C00U 1.397(6) . ?
C00O C00P 1.397(6) . ?
C00P H00P 0.9500 . ?
C00P C01M 1.385(6) . ?
C00Q H00Q 0.9500 . ?
C00Q C010 1.381(6) . ?
C00R C00X 1.402(6) . ?
C00R C01C 1.392(6) . ?
C00S C012 1.396(6) . ?
C00T H00T 0.9500 . ?
C00T C00Z 1.378(7) . ?
C00U H00U 0.9500 . ?
C00U C01B 1.387(7) . ?
C00V C021 1.394(6) . ?
C00V C02D 1.387(7) . ?
C00W H00W 0.9500 . ?
C00W C00X 1.387(6) . ?
C00W C020 1.378(7) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Y C010 1.388(7) . ?
C00Y C01B 1.369(7) . ?
C00Z H00Z 0.9500 . ?
C00Z C01R 1.383(7) . ?
C010 H010 0.9500 . ?
C011 C015 1.378(6) . ?
C011 C01N 1.392(6) . ?
C012 H012 0.9500 . ?
C012 C01K 1.387(6) . ?
C013 H013 0.9500 . ?
C013 C01H 1.374(7) . ?
C014 C01E 1.404(6) . ?
C014 C01P 1.403(6) . ?
C015 H015 0.9500 . ?
C015 C01F 1.392(6) . ?
C016 H016 0.9500 . ?
C016 C01K 1.384(6) . ?
C017 C018 1.355(6) . ?
C019 H019 0.9500 . ?
C019 C01D 1.376(6) . ?
C019 C01Q 1.370(7) . ?
C01A H01A 0.9500 . ?
C01A C01D 1.392(6) . ?
C01B H01B 0.9500 . ?
C01C H01C 0.9500 . ?
C01C C01I 1.394(6) . ?
C01D H01D 0.9500 . ?
C01E H01E 0.9500 . ?
C01E C01X 1.379(6) . ?
C01F H01F 0.9500 . ?
C01F C01S 1.373(7) . ?
C01G C01Z 1.390(6) . ?
C01G C023 1.397(6) . ?
C01H H01H 0.9500 . ?
C01H C01M 1.387(7) . ?
C01I H01I 0.9500 . ?
C01I C020 1.375(7) . ?
C01J C02J 1.338(7) . ?
C01J C02M 1.370(8) . ?
C01K H01K 0.9500 . ?
C01L H01L 0.9500 . ?
C01L C025 1.388(7) . ?
C01M H01M 0.9500 . ?
C01N H01N 0.9500 . ?
C01N C028 1.388(7) . ?
C01O H01O 0.9500 . ?
C01O C01P 1.381(6) . ?
C01O C027 1.378(7) . ?
C01P H01P 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01Q C01V 1.380(7) . ?
C01R H01R 0.9500 . ?
C01R C025 1.387(7) . ?
C01S H01S 0.9500 . ?
C01S C028 1.383(7) . ?
C01T C01U 1.365(7) . ?
C01V H01V 0.9500 . ?
C01W C02B 1.377(7) . ?
C01W C02H 1.383(7) . ?
C01X H01X 0.9500 . ?
C01X C027 1.374(7) . ?
C01Z H01Z 0.9500 . ?
C01Z C026 1.383(6) . ?
C020 H020 0.9500 . ?
C021 H021 0.9500 . ?
C021 C029 1.387(7) . ?
C023 H023 0.9500 . ?
C023 C02A 1.375(7) . ?
C024 H024 0.9500 . ?
C024 C026 1.371(7) . ?
C024 C02A 1.382(7) . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C027 H027 0.9500 . ?
C028 H028 0.9500 . ?
C029 H029 0.9500 . ?
C029 C02C 1.361(8) . ?
C02A H02A 0.9500 . ?
C02B H02B 0.9500 . ?
C02B C02F 1.397(8) . ?
C02C H02C 0.9500 . ?
C02C C02E 1.372(8) . ?
C02D H02D 0.9500 . ?
C02D C02E 1.374(7) . ?
C02E H02E 0.9500 . ?
C02F H02F 0.9500 . ?
C02F C02G 1.360(9) . ?
C02G H02G 0.9500 . ?
C02G C02L 1.345(10) . ?
C02H H02H 0.9500 . ?
C02H C02L 1.384(8) . ?
C02I H02I 0.9500 . ?
C02I C02K 1.263(10) . ?
C02I C02N 1.407(13) . ?
C02J H02J 0.9500 . ?
C02J C02K 1.363(9) . ?
C02K H02K 0.9500 . ?
C02L H02L 0.9500 . ?
C02M H02M 0.9500 . ?
C02M C02N 1.370(10) . ?
C02N H02N 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S003 Co01 S006 122.92(5) . . ?
S003 Co01 S008 93.21(5) . . ?
S006 Co01 S008 112.73(5) . . ?
S00C Co01 S003 113.59(5) . . ?
S00C Co01 S006 93.85(5) . . ?
S00C Co01 S008 123.16(5) . . ?
N00G P002 C00R 115.2(2) . . ?
N00G P002 C00S 109.0(2) . . ?
N00G P002 C011 110.3(2) . . ?
C00S P002 C00R 106.8(2) . . ?
C011 P002 C00R 110.0(2) . . ?
C011 P002 C00S 105.0(2) . . ?
C017 S003 Co01 97.53(16) . . ?
N00H P004 C00N 111.9(2) . . ?
N00H P004 C00O 106.3(2) . . ?
N00H P004 C014 114.1(2) . . ?
C00N P004 C00O 108.24(19) . . ?
C00N P004 C014 109.2(2) . . ?
C014 P004 C00O 106.7(2) . . ?
N00G P005 C00V 108.9(2) . . ?
N00G P005 C01J 113.0(2) . . ?
N00G P005 C01W 112.9(2) . . ?
C00V P005 C01J 104.6(2) . . ?
C00V P005 C01W 105.7(2) . . ?
C01J P005 C01W 111.1(2) . . ?
C01T S006 Co01 97.01(18) . . ?
N00H P007 C00L 109.9(2) . . ?
N00H P007 C00M 114.2(2) . . ?
N00H P007 C01G 108.5(2) . . ?
C00L P007 C01G 107.6(2) . . ?
C00M P007 C00L 107.8(2) . . ?
C00M P007 C01G 108.5(2) . . ?
C018 S008 Co01 97.08(16) . . ?
C01Y S009 C017 98.4(2) . . ?
C01Y S00A C018 98.6(2) . . ?
C01U S00C Co01 97.94(17) . . ?
C022 S00D C01T 98.5(3) . . ?
C022 S00E C01U 98.9(2) . . ?
P005 N00G P002 148.2(2) . . ?
P004 N00H P007 134.4(2) . . ?
C00J C00I H00I 120.1 . . ?
C00J C00I C016 119.8(4) . . ?
C016 C00I H00I 120.1 . . ?
C00I C00J H00J 119.5 . . ?
C00I C00J C00S 121.0(4) . . ?
C00S C00J H00J 119.5 . . ?
C00O C00K H00K 120.2 . . ?
C013 C00K H00K 120.2 . . ?
C013 C00K C00O 119.7(4) . . ?
C00T C00L P007 122.0(3) . . ?
C01L C00L P007 118.8(3) . . ?
C01L C00L C00T 119.2(4) . . ?
C01A C00M P007 119.0(3) . . ?
C01V C00M P007 121.3(4) . . ?
C01V C00M C01A 119.3(4) . . ?
C00Q C00N P004 120.8(4) . . ?
C00U C00N P004 120.0(4) . . ?
C00U C00N C00Q 119.2(4) . . ?
C00K C00O P004 118.9(4) . . ?
C00P C00O P004 121.5(3) . . ?
C00P C00O C00K 119.6(4) . . ?
C00O C00P H00P 120.1 . . ?
C01M C00P C00O 119.8(4) . . ?
C01M C00P H00P 120.1 . . ?
C00N C00Q H00Q 120.3 . . ?
C010 C00Q C00N 119.4(4) . . ?
C010 C00Q H00Q 120.3 . . ?
C00X C00R P002 119.0(3) . . ?
C01C C00R P002 121.1(3) . . ?
C01C C00R C00X 119.7(4) . . ?
C00J C00S P002 118.2(3) . . ?
C012 C00S P002 123.5(3) . . ?
C012 C00S C00J 118.3(4) . . ?
C00L C00T H00T 119.6 . . ?
C00Z C00T C00L 120.7(4) . . ?
C00Z C00T H00T 119.6 . . ?
C00N C00U H00U 119.9 . . ?
C01B C00U C00N 120.2(5) . . ?
C01B C00U H00U 119.9 . . ?
C021 C00V P005 119.6(4) . . ?
C02D C00V P005 120.9(4) . . ?
C02D C00V C021 119.4(4) . . ?
C00X C00W H00W 120.2 . . ?
C020 C00W H00W 120.2 . . ?
C020 C00W C00X 119.6(5) . . ?
C00R C00X H00X 120.0 . . ?
C00W C00X C00R 119.9(5) . . ?
C00W C00X H00X 120.0 . . ?
C010 C00Y H00Y 119.9 . . ?
C01B C00Y H00Y 119.9 . . ?
C01B C00Y C010 120.2(5) . . ?
C00T C00Z H00Z 120.1 . . ?
C00T C00Z C01R 119.9(4) . . ?
C01R C00Z H00Z 120.1 . . ?
C00Q C010 C00Y 120.7(5) . . ?
C00Q C010 H010 119.7 . . ?
C00Y C010 H010 119.7 . . ?
C015 C011 P002 119.9(3) . . ?
C015 C011 C01N 119.2(4) . . ?
C01N C011 P002 120.7(4) . . ?
C00S C012 H012 119.7 . . ?
C01K C012 C00S 120.6(4) . . ?
C01K C012 H012 119.7 . . ?
C00K C013 H013 119.6 . . ?
C01H C013 C00K 120.8(4) . . ?
C01H C013 H013 119.6 . . ?
C01E C014 P004 118.2(4) . . ?
C01P C014 P004 122.5(4) . . ?
C01P C014 C01E 119.0(4) . . ?
C011 C015 H015 119.6 . . ?
C011 C015 C01F 120.8(5) . . ?
C01F C015 H015 119.6 . . ?
C00I C016 H016 119.5 . . ?
C00I C016 C01K 121.0(4) . . ?
C01K C016 H016 119.5 . . ?
S003 C017 S009 119.2(3) . . ?
C018 C017 S003 125.0(4) . . ?
C018 C017 S009 115.6(3) . . ?
S008 C018 S00A 119.3(2) . . ?
C017 C018 S008 125.4(4) . . ?
C017 C018 S00A 115.3(4) . . ?
C01D C019 H019 119.6 . . ?
C01Q C019 H019 119.6 . . ?
C01Q C019 C01D 120.8(5) . . ?
C00M C01A H01A 120.2 . . ?
C01D C01A C00M 119.6(4) . . ?
C01D C01A H01A 120.2 . . ?
C00U C01B H01B 119.9 . . ?
C00Y C01B C00U 120.3(5) . . ?
C00Y C01B H01B 119.9 . . ?
C00R C01C H01C 120.2 . . ?
C00R C01C C01I 119.6(4) . . ?
C01I C01C H01C 120.2 . . ?
C019 C01D C01A 120.0(5) . . ?
C019 C01D H01D 120.0 . . ?
C01A C01D H01D 120.0 . . ?
C014 C01E H01E 119.9 . . ?
C01X C01E C014 120.3(4) . . ?
C01X C01E H01E 119.9 . . ?
C015 C01F H01F 120.3 . . ?
C01S C01F C015 119.5(5) . . ?
C01S C01F H01F 120.3 . . ?
C01Z C01G P007 121.8(4) . . ?
C01Z C01G C023 118.7(4) . . ?
C023 C01G P007 119.5(4) . . ?
C013 C01H H01H 119.9 . . ?
C013 C01H C01M 120.2(4) . . ?
C01M C01H H01H 119.9 . . ?
C01C C01I H01I 120.1 . . ?
C020 C01I C01C 119.9(5) . . ?
C020 C01I H01I 120.1 . . ?
C02J C01J P005 126.9(4) . . ?
C02J C01J C02M 116.7(5) . . ?
C02M C01J P005 116.3(4) . . ?
C012 C01K H01K 120.4 . . ?
C016 C01K C012 119.3(4) . . ?
C016 C01K H01K 120.4 . . ?
C00L C01L H01L 120.1 . . ?
C00L C01L C025 119.9(4) . . ?
C025 C01L H01L 120.1 . . ?
C00P C01M C01H 119.9(5) . . ?
C00P C01M H01M 120.0 . . ?
C01H C01M H01M 120.0 . . ?
C011 C01N H01N 120.0 . . ?
C028 C01N C011 120.1(5) . . ?
C028 C01N H01N 120.0 . . ?
C01P C01O H01O 119.7 . . ?
C027 C01O H01O 119.7 . . ?
C027 C01O C01P 120.5(5) . . ?
C014 C01P H01P 120.2 . . ?
C01O C01P C014 119.6(5) . . ?
C01O C01P H01P 120.2 . . ?
C019 C01Q H01Q 119.9 . . ?
C019 C01Q C01V 120.1(5) . . ?
C01V C01Q H01Q 119.9 . . ?
C00Z C01R H01R 120.0 . . ?
C00Z C01R C025 120.0(5) . . ?
C025 C01R H01R 120.0 . . ?
C01F C01S H01S 119.8 . . ?
C01F C01S C028 120.5(5) . . ?
C028 C01S H01S 119.8 . . ?
S006 C01T S00D 118.8(3) . . ?
C01U C01T S006 125.8(4) . . ?
C01U C01T S00D 115.4(4) . . ?
S00C C01U S00E 120.2(3) . . ?
C01T C01U S00C 124.6(4) . . ?
C01T C01U S00E 115.2(4) . . ?
C00M C01V H01V 119.9 . . ?
C01Q C01V C00M 120.3(5) . . ?
C01Q C01V H01V 119.9 . . ?
C02B C01W P005 118.2(4) . . ?
C02B C01W C02H 118.9(5) . . ?
C02H C01W P005 122.4(4) . . ?
C01E C01X H01X 120.0 . . ?
C027 C01X C01E 120.0(5) . . ?
C027 C01X H01X 120.0 . . ?
S009 C01Y S00A 112.1(3) . . ?
S00B C01Y S009 124.1(3) . . ?
S00B C01Y S00A 123.7(3) . . ?
C01G C01Z H01Z 120.0 . . ?
C026 C01Z C01G 120.1(5) . . ?
C026 C01Z H01Z 120.0 . . ?
C00W C020 H020 119.4 . . ?
C01I C020 C00W 121.3(4) . . ?
C01I C020 H020 119.4 . . ?
C00V C021 H021 120.2 . . ?
C029 C021 C00V 119.7(5) . . ?
C029 C021 H021 120.2 . . ?
S00E C022 S00D 112.1(3) . . ?
S00F C022 S00D 123.8(3) . . ?
S00F C022 S00E 124.2(3) . . ?
C01G C023 H023 119.7 . . ?
C02A C023 C01G 120.7(5) . . ?
C02A C023 H023 119.7 . . ?
C026 C024 H024 120.0 . . ?
C026 C024 C02A 120.0(5) . . ?
C02A C024 H024 120.0 . . ?
C01L C025 H025 119.8 . . ?
C01R C025 C01L 120.3(5) . . ?
C01R C025 H025 119.8 . . ?
C01Z C026 H026 119.7 . . ?
C024 C026 C01Z 120.6(5) . . ?
C024 C026 H026 119.7 . . ?
C01O C027 H027 119.7 . . ?
C01X C027 C01O 120.6(5) . . ?
C01X C027 H027 119.7 . . ?
C01N C028 H028 120.1 . . ?
C01S C028 C01N 119.8(5) . . ?
C01S C028 H028 120.1 . . ?
C021 C029 H029 120.0 . . ?
C02C C029 C021 119.9(5) . . ?
C02C C029 H029 120.0 . . ?
C023 C02A C024 119.9(5) . . ?
C023 C02A H02A 120.0 . . ?
C024 C02A H02A 120.0 . . ?
C01W C02B H02B 120.0 . . ?
C01W C02B C02F 120.0(6) . . ?
C02F C02B H02B 120.0 . . ?
C029 C02C H02C 119.6 . . ?
C029 C02C C02E 120.8(5) . . ?
C02E C02C H02C 119.6 . . ?
C00V C02D H02D 120.0 . . ?
C02E C02D C00V 119.9(5) . . ?
C02E C02D H02D 120.0 . . ?
C02C C02E C02D 120.2(6) . . ?
C02C C02E H02E 119.9 . . ?
C02D C02E H02E 119.9 . . ?
C02B C02F H02F 119.8 . . ?
C02G C02F C02B 120.4(6) . . ?
C02G C02F H02F 119.8 . . ?
C02F C02G H02G 120.3 . . ?
C02L C02G C02F 119.4(6) . . ?
C02L C02G H02G 120.3 . . ?
C01W C02H H02H 120.3 . . ?
C01W C02H C02L 119.3(6) . . ?
C02L C02H H02H 120.3 . . ?
C02K C02I H02I 121.3 . . ?
C02K C02I C02N 117.4(7) . . ?
C02N C02I H02I 121.3 . . ?
C01J C02J H02J 119.0 . . ?
C01J C02J C02K 122.1(6) . . ?
C02K C02J H02J 119.0 . . ?
C02I C02K C02J 123.3(7) . . ?
C02I C02K H02K 118.4 . . ?
C02J C02K H02K 118.4 . . ?
C02G C02L C02H 121.9(6) . . ?
C02G C02L H02L 119.0 . . ?
C02H C02L H02L 119.0 . . ?
C01J C02M H02M 119.9 . . ?
C01J C02M C02N 120.2(8) . . ?
C02N C02M H02M 119.9 . . ?
C02I C02N H02N 119.9 . . ?
C02M C02N C02I 120.2(8) . . ?
C02M C02N H02N 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co01 S003 C017 S009 167.9(2) . . . . ?
Co01 S003 C017 C018 -8.3(4) . . . . ?
Co01 S006 C01T S00D 176.4(2) . . . . ?
Co01 S006 C01T C01U -5.1(4) . . . . ?
Co01 S008 C018 S00A -166.8(2) . . . . ?
Co01 S008 C018 C017 10.2(4) . . . . ?
Co01 S00C C01U S00E -175.4(2) . . . . ?
Co01 S00C C01U C01T 6.7(4) . . . . ?
P002 C00R C00X C00W -175.4(4) . . . . ?
P002 C00R C01C C01I 175.4(4) . . . . ?
P002 C00S C012 C01K -178.9(3) . . . . ?
P002 C011 C015 C01F 172.7(3) . . . . ?
P002 C011 C01N C028 -173.0(4) . . . . ?
S003 C017 C018 S008 -1.5(6) . . . . ?
S003 C017 C018 S00A 175.6(3) . . . . ?
P004 C00N C00Q C010 178.9(3) . . . . ?
P004 C00N C00U C01B -179.5(3) . . . . ?
P004 C00O C00P C01M -179.2(3) . . . . ?
P004 C014 C01E C01X -173.6(3) . . . . ?
P004 C014 C01P C01O 173.1(3) . . . . ?
P005 C00V C021 C029 178.1(3) . . . . ?
P005 C00V C02D C02E -176.5(4) . . . . ?
P005 C01J C02J C02K -179.1(7) . . . . ?
P005 C01J C02M C02N 178.7(8) . . . . ?
P005 C01W C02B C02F -172.9(4) . . . . ?
P005 C01W C02H C02L 174.0(5) . . . . ?
S006 C01T C01U S00C -1.1(6) . . . . ?
S006 C01T C01U S00E -179.2(2) . . . . ?
P007 C00L C00T C00Z -179.2(4) . . . . ?
P007 C00L C01L C025 178.3(4) . . . . ?
P007 C00M C01A C01D -171.5(3) . . . . ?
P007 C00M C01V C01Q 171.9(4) . . . . ?
P007 C01G C01Z C026 178.5(4) . . . . ?
P007 C01G C023 C02A 179.9(4) . . . . ?
S009 C017 C018 S008 -177.8(3) . . . . ?
S009 C017 C018 S00A -0.7(5) . . . . ?
S00D C01T C01U S00C 177.4(3) . . . . ?
S00D C01T C01U S00E -0.6(5) . . . . ?
N00G P002 C00R C00X -53.9(4) . . . . ?
N00G P002 C00R C01C 130.3(4) . . . . ?
N00G P002 C00S C00J -65.9(4) . . . . ?
N00G P002 C00S C012 113.7(4) . . . . ?
N00G P002 C011 C015 -13.6(4) . . . . ?
N00G P002 C011 C01N 161.5(4) . . . . ?
N00G P005 C00V C021 167.6(3) . . . . ?
N00G P005 C00V C02D -14.6(5) . . . . ?
N00G P005 C01J C02J 105.3(6) . . . . ?
N00G P005 C01J C02M -70.0(6) . . . . ?
N00G P005 C01W C02B 87.1(4) . . . . ?
N00G P005 C01W C02H -84.7(5) . . . . ?
N00H P004 C00N C00Q 178.5(3) . . . . ?
N00H P004 C00N C00U -3.7(4) . . . . ?
N00H P004 C00O C00K 29.2(4) . . . . ?
N00H P004 C00O C00P -151.9(4) . . . . ?
N00H P004 C014 C01E 65.4(4) . . . . ?
N00H P004 C014 C01P -108.4(4) . . . . ?
N00H P007 C00L C00T -148.2(4) . . . . ?
N00H P007 C00L C01L 33.6(4) . . . . ?
N00H P007 C00M C01A 69.5(4) . . . . ?
N00H P007 C00M C01V -103.4(4) . . . . ?
N00H P007 C01G C01Z -155.6(4) . . . . ?
N00H P007 C01G C023 24.7(4) . . . . ?
C00I C00J C00S P002 179.7(4) . . . . ?
C00I C00J C00S C012 0.0(7) . . . . ?
C00I C016 C01K C012 0.8(7) . . . . ?
C00J C00I C016 C01K 0.0(7) . . . . ?
C00J C00S C012 C01K 0.8(6) . . . . ?
C00K C00O C00P C01M -0.3(6) . . . . ?
C00K C013 C01H C01M 0.5(7) . . . . ?
C00L P007 N00H P004 124.8(3) . . . . ?
C00L P007 C00M C01A -52.9(4) . . . . ?
C00L P007 C00M C01V 134.2(4) . . . . ?
C00L P007 C01G C01Z -36.6(4) . . . . ?
C00L P007 C01G C023 143.6(4) . . . . ?
C00L C00T C00Z C01R 1.0(7) . . . . ?
C00L C01L C025 C01R 1.0(7) . . . . ?
C00M P007 N00H P004 3.5(4) . . . . ?
C00M P007 C00L C00T -23.1(4) . . . . ?
C00M P007 C00L C01L 158.7(4) . . . . ?
C00M P007 C01G C01Z 79.7(4) . . . . ?
C00M P007 C01G C023 -100.0(4) . . . . ?
C00M C01A C01D C019 -1.2(7) . . . . ?
C00N P004 N00H P007 -85.6(4) . . . . ?
C00N P004 C00O C00K -91.2(4) . . . . ?
C00N P004 C00O C00P 87.8(4) . . . . ?
C00N P004 C014 C01E -168.6(3) . . . . ?
C00N P004 C014 C01P 17.6(4) . . . . ?
C00N C00Q C010 C00Y 0.3(6) . . . . ?
C00N C00U C01B C00Y 0.8(7) . . . . ?
C00O P004 N00H P007 156.4(3) . . . . ?
C00O P004 C00N C00Q -64.7(4) . . . . ?
C00O P004 C00N C00U 113.1(4) . . . . ?
C00O P004 C014 C01E -51.8(4) . . . . ?
C00O P004 C014 C01P 134.4(4) . . . . ?
C00O C00K C013 C01H -1.0(7) . . . . ?
C00O C00P C01M C01H -0.3(7) . . . . ?
C00Q C00N C00U C01B -1.7(6) . . . . ?
C00R P002 N00G P005 -24.3(6) . . . . ?
C00R P002 C00S C00J 169.0(3) . . . . ?
C00R P002 C00S C012 -11.4(4) . . . . ?
C00R P002 C011 C015 114.5(4) . . . . ?
C00R P002 C011 C01N -70.4(4) . . . . ?
C00R C01C C01I C020 -0.7(7) . . . . ?
C00S P002 N00G P005 -144.4(5) . . . . ?
C00S P002 C00R C00X 67.3(4) . . . . ?
C00S P002 C00R C01C -108.5(4) . . . . ?
C00S P002 C011 C015 -130.9(4) . . . . ?
C00S P002 C011 C01N 44.1(4) . . . . ?
C00S C012 C01K C016 -1.2(7) . . . . ?
C00T C00L C01L C025 0.1(7) . . . . ?
C00T C00Z C01R C025 0.2(7) . . . . ?
C00U C00N C00Q C010 1.1(6) . . . . ?
C00V P005 N00G P002 157.1(4) . . . . ?
C00V P005 C01J C02J -136.4(6) . . . . ?
C00V P005 C01J C02M 48.2(6) . . . . ?
C00V P005 C01W C02B -31.9(5) . . . . ?
C00V P005 C01W C02H 156.3(5) . . . . ?
C00V C021 C029 C02C -1.7(7) . . . . ?
C00V C02D C02E C02C -1.6(9) . . . . ?
C00X C00R C01C C01I -0.3(7) . . . . ?
C00X C00W C020 C01I -1.5(7) . . . . ?
C00Z C01R C025 C01L -1.1(7) . . . . ?
C010 C00Y C01B C00U 0.6(7) . . . . ?
C011 P002 N00G P005 100.9(5) . . . . ?
C011 P002 C00R C00X -179.2(4) . . . . ?
C011 P002 C00R C01C 5.0(4) . . . . ?
C011 P002 C00S C00J 52.2(4) . . . . ?
C011 P002 C00S C012 -128.1(4) . . . . ?
C011 C015 C01F C01S 0.2(7) . . . . ?
C011 C01N C028 C01S 0.6(7) . . . . ?
C013 C00K C00O P004 179.9(3) . . . . ?
C013 C00K C00O C00P 0.9(6) . . . . ?
C013 C01H C01M C00P 0.2(7) . . . . ?
C014 P004 N00H P007 39.0(4) . . . . ?
C014 P004 C00N C00Q 51.1(4) . . . . ?
C014 P004 C00N C00U -131.1(3) . . . . ?
C014 P004 C00O C00K 151.4(3) . . . . ?
C014 P004 C00O C00P -29.7(4) . . . . ?
C014 C01E C01X C027 0.3(7) . . . . ?
C015 C011 C01N C028 2.1(7) . . . . ?
C015 C01F C01S C028 2.6(7) . . . . ?
C016 C00I C00J C00S -0.4(7) . . . . ?
C017 S009 C01Y S00A -0.7(3) . . . . ?
C017 S009 C01Y S00B -178.9(3) . . . . ?
C018 S00A C01Y S009 0.4(3) . . . . ?
C018 S00A C01Y S00B 178.6(3) . . . . ?
C019 C01Q C01V C00M 0.1(7) . . . . ?
C01A C00M C01V C01Q -1.0(7) . . . . ?
C01B C00Y C010 C00Q -1.2(7) . . . . ?
C01C C00R C00X C00W 0.4(7) . . . . ?
C01C C01I C020 C00W 1.6(8) . . . . ?
C01D C019 C01Q C01V 0.2(7) . . . . ?
C01E C014 C01P C01O -0.6(6) . . . . ?
C01E C01X C027 C01O -0.8(7) . . . . ?
C01F C01S C028 C01N -3.0(7) . . . . ?
C01G P007 N00H P004 -117.7(3) . . . . ?
C01G P007 C00L C00T 93.8(4) . . . . ?
C01G P007 C00L C01L -84.4(4) . . . . ?
C01G P007 C00M C01A -169.2(4) . . . . ?
C01G P007 C00M C01V 17.9(4) . . . . ?
C01G C01Z C026 C024 1.5(7) . . . . ?
C01G C023 C02A C024 1.5(7) . . . . ?
C01J P005 N00G P002 -87.1(5) . . . . ?
C01J P005 C00V C021 46.6(4) . . . . ?
C01J P005 C00V C02D -135.7(4) . . . . ?
C01J P005 C01W C02B -144.8(4) . . . . ?
C01J P005 C01W C02H 43.4(5) . . . . ?
C01J C02J C02K C02I 1.7(15) . . . . ?
C01J C02M C02N C02I -0.1(15) . . . . ?
C01L C00L C00T C00Z -1.1(7) . . . . ?
C01N C011 C015 C01F -2.5(7) . . . . ?
C01P C014 C01E C01X 0.4(6) . . . . ?
C01P C01O C027 C01X 0.6(7) . . . . ?
C01Q C019 C01D C01A 0.3(7) . . . . ?
C01T S00D C022 S00E -0.3(3) . . . . ?
C01T S00D C022 S00F 179.3(3) . . . . ?
C01U S00E C022 S00D 0.0(3) . . . . ?
C01U S00E C022 S00F -179.6(3) . . . . ?
C01V C00M C01A C01D 1.5(6) . . . . ?
C01W P005 N00G P002 40.1(6) . . . . ?
C01W P005 C00V C021 -70.8(4) . . . . ?
C01W P005 C00V C02D 106.9(4) . . . . ?
C01W P005 C01J C02J -22.8(7) . . . . ?
C01W P005 C01J C02M 161.9(5) . . . . ?
C01W C02B C02F C02G -0.6(9) . . . . ?
C01W C02H C02L C02G -2.3(12) . . . . ?
C01Y S009 C017 S003 -175.7(3) . . . . ?
C01Y S009 C017 C018 0.9(4) . . . . ?
C01Y S00A C018 S008 177.5(3) . . . . ?
C01Y S00A C018 C017 0.2(4) . . . . ?
C01Z C01G C023 C02A 0.2(7) . . . . ?
C020 C00W C00X C00R 0.5(7) . . . . ?
C021 C00V C02D C02E 1.3(8) . . . . ?
C021 C029 C02C C02E 1.5(8) . . . . ?
C022 S00D C01T S006 179.2(3) . . . . ?
C022 S00D C01T C01U 0.6(4) . . . . ?
C022 S00E C01U S00C -177.8(3) . . . . ?
C022 S00E C01U C01T 0.4(4) . . . . ?
C023 C01G C01Z C026 -1.7(7) . . . . ?
C026 C024 C02A C023 -1.8(7) . . . . ?
C027 C01O C01P C014 0.1(7) . . . . ?
C029 C02C C02E C02D 0.1(9) . . . . ?
C02A C024 C026 C01Z 0.2(7) . . . . ?
C02B C01W C02H C02L 2.3(10) . . . . ?
C02B C02F C02G C02L 0.7(10) . . . . ?
C02D C00V C021 C029 0.3(7) . . . . ?
C02F C02G C02L C02H 0.8(11) . . . . ?
C02H C01W C02B C02F -0.9(8) . . . . ?
C02J C01J C02M C02N 2.9(13) . . . . ?
C02K C02I C02N C02M -2.0(15) . . . . ?
C02M C01J C02J C02K -3.7(12) . . . . ?
C02N C02I C02K C02J 1.3(15) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted using paratone oil on a loop.'
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_cu_scc69_0m         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: While using longer exposure times, the crystal would not diffract well past 0.95 Angstroms.
;
# end Validation Reply Form

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_scc76_0m
_database_code_depnum_ccdc_archive 'CCDC 1480095'
_audit_update_record             
;
2016-05-16 deposited with the CCDC.
2016-06-09 downloaded from the CCDC.
;
_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        '[(18-crown-6)K]2[Co(dmit)2]'
_chemical_formula_moiety         
'0.5(C6 Co S10), 0.5(C20 H40 K O8), 0.5(C20 H39 K O8)'
_chemical_formula_sum            'C23 H39.50 Co0.50 K O8 S5'
_chemical_formula_weight         672.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.8761(16)
_cell_length_b                   17.519(3)
_cell_length_c                   37.155(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.211(5)
_cell_angle_gamma                90
_cell_volume                     6423.7(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5660
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.782
_cell_measurement_theta_min      2.577
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  0.2594
_exptl_absorpt_correction_T_min  0.1916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1290 before and 0.0621 after correction.
The Ratio of minimum to maximum transmission is 0.7386.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2832
_exptl_crystal_preparation       
'Synthesized in methanol by ligating the sodium salt of dmit to cobalt dichloride.'
_exptl_crystal_recrystallization_method 
'Crystallized by allowing diethyl ether to diffuse into a concentrated solution of tetrahydrofuran.'
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.046
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.1004
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.001
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            40791
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.001
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.646
_diffrn_reflns_theta_min         1.097
_diffrn_ambient_temperature      99.88
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.001
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8264
_reflns_number_total             12230
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         12230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0888
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2647
_refine_ls_wR_factor_ref         0.3075
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8557(15) 0.1443(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C00T(H00A,H00B), C00V(H00C,H00D), C00W(H00E,H00F), C00X(H00G,H00H), C00Y(H00I,
 H00J), C00Z(H00K,H00L), C010(H01A,H01B), C012(H01C,H01D), C014(H01E,H01F),
 C015(H01G,H01H), C016(H01I,H01J), C017(H2AA,H), C018(H3AA,HA), C019(H01K,H01L),
  C01B(H4AA,HB), C01C(H01M,H01N), C01D(H5AA,HC), C01E(H6AA,HD), C01F(H7AA,HE),
 C01G(H8AA,HF), C01H(H9AA,HG), C01I(H01O,H01P), C01K(H01Q,H01R), C01L(H01S,
 H01T), C01M(H0BA,HH), C01N(H01U,H01V), C01Q(H1BA,HI), C01R(H2BA,HJ), C01S(H01W,
 H01X), C01T(H3BA,HK), C01U(H01Y,HL), C01V(H01Z,HM), C01W(H01,HN), C01X(H4BA,
 HO), C01Y(H0AA,HP), C01Z(H1AA,HQ), C021(H02A,H02B), C022(H02C,H02D), C023(H02E,
 H02F)
3.b Aromatic/amide H refined with riding coordinates:
 C020(H020)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co01 Co 1.01396(12) 0.75652(7) 0.62774(3) 0.0197(3) Uani 1 1 d . . . . .
K002 K 0.48821(19) 0.75048(11) 0.49221(5) 0.0211(4) Uani 1 1 d . . . . .
K003 K 0.6092(2) 0.99886(12) 0.24694(5) 0.0242(5) Uani 1 1 d . . . . .
S004 S 0.9066(2) 0.65816(13) 0.59617(6) 0.0197(5) Uani 1 1 d . . . . .
S005 S 1.1192(2) 0.85591(13) 0.59907(7) 0.0273(6) Uani 1 1 d . . . . .
S006 S 0.8619(2) 0.83501(13) 0.65546(6) 0.0237(5) Uani 1 1 d . . . . .
S007 S 1.1575(2) 0.67628(13) 0.66051(6) 0.0240(5) Uani 1 1 d . . . . .
S008 S 0.9660(2) 0.48957(14) 0.60108(7) 0.0280(6) Uani 1 1 d . . . . .
S009 S 1.1867(2) 0.50572(14) 0.65288(6) 0.0260(5) Uani 1 1 d . . . . .
S00A S 1.0559(3) 1.02361(14) 0.60299(7) 0.0301(6) Uani 1 1 d . . . . .
S00B S 0.8336(2) 1.00627(14) 0.64922(7) 0.0276(6) Uani 1 1 d . . . . .
S00C S 0.9138(3) 1.16445(15) 0.62604(7) 0.0354(6) Uani 1 1 d . . . . .
S00D S 1.1154(3) 0.34917(15) 0.62507(8) 0.0441(8) Uani 1 1 d . . . . .
O00E O 0.6109(6) 0.7678(4) 0.42575(16) 0.0216(14) Uani 1 1 d . . . . .
O00F O 0.7603(6) 0.8611(4) 0.25268(16) 0.0259(15) Uani 1 1 d . . . . .
O00G O 0.5065(7) 1.0471(3) 0.18069(15) 0.0241(14) Uani 1 1 d . . . . .
O00H O 0.7438(6) 0.8194(4) 0.49006(16) 0.0241(14) Uani 1 1 d . . . . .
O00I O 0.3333(6) 0.7315(4) 0.42863(16) 0.0232(14) Uani 1 1 d . . . . .
O00J O 0.3688(6) 0.7269(4) 0.55834(16) 0.0244(14) Uani 1 1 d . . . . .
O00K O 0.4627(7) 1.1376(4) 0.24170(16) 0.0271(15) Uani 1 1 d . . . . .
O00L O 0.2382(6) 0.6764(4) 0.49430(16) 0.0252(15) Uani 1 1 d . . . . .
O00M O 0.5099(7) 1.0664(4) 0.30912(15) 0.0287(16) Uani 1 1 d . . . . .
O00N O 0.6977(7) 0.9312(4) 0.18422(16) 0.0256(14) Uani 1 1 d . . . . .
O00O O 0.7037(7) 0.9484(4) 0.31545(17) 0.0286(15) Uani 1 1 d . . . . .
O00P O 0.6371(6) 0.7760(4) 0.55607(16) 0.0253(15) Uani 1 1 d . . . . .
O00Q O 0.3860(9) 0.8951(5) 0.4857(2) 0.050(2) Uani 1 1 d . . . . .
O00R O 0.5918(9) 0.6073(5) 0.4877(2) 0.056(2) Uani 1 1 d . . . . .
C00S C 0.9166(9) 0.9211(5) 0.6377(2) 0.0201(19) Uani 1 1 d . . . . .
C00T C 0.5151(10) 0.7831(6) 0.3964(2) 0.026(2) Uani 1 1 d . . . . .
H00A H 0.5611 0.7820 0.3732 0.032 Uiso 1 1 calc R . . . .
H00B H 0.4742 0.8343 0.3994 0.032 Uiso 1 1 calc R . . . .
O00U O 0.3941(9) 0.9079(5) 0.2440(2) 0.054(2) Uani 1 1 d . . . . .
C00V C 0.4084(10) 0.7235(6) 0.3968(2) 0.026(2) Uani 1 1 d . . . . .
H00C H 0.3470 0.7289 0.3752 0.032 Uiso 1 1 calc R . . . .
H00D H 0.4505 0.6722 0.3962 0.032 Uiso 1 1 calc R . . . .
C00W C 0.4624(11) 1.1240(5) 0.1777(2) 0.029(2) Uani 1 1 d . . . . .
H00E H 0.4084 1.1312 0.1549 0.035 Uiso 1 1 calc R . . . .
H00F H 0.5415 1.1586 0.1775 0.035 Uiso 1 1 calc R . . . .
C00X C 0.6123(12) 0.9642(6) 0.3432(3) 0.038(3) Uani 1 1 d . . . . .
H00G H 0.6543 0.9500 0.3669 0.046 Uiso 1 1 calc R . . . .
H00H H 0.5284 0.9338 0.3394 0.046 Uiso 1 1 calc R . . . .
C00Y C 0.6056(10) 0.9382(5) 0.1540(2) 0.027(2) Uani 1 1 d . . . . .
H00I H 0.5231 0.9076 0.1579 0.032 Uiso 1 1 calc R . . . .
H00J H 0.6481 0.9190 0.1321 0.032 Uiso 1 1 calc R . . . .
C00Z C 0.8405(9) 0.8585(6) 0.2857(2) 0.027(2) Uani 1 1 d . . . . .
H00K H 0.9112 0.8986 0.2856 0.032 Uiso 1 1 calc R . . . .
H00L H 0.8857 0.8083 0.2882 0.032 Uiso 1 1 calc R . . . .
C010 C 0.7415(9) 0.8318(6) 0.5540(2) 0.027(2) Uani 1 1 d . . . . .
H01A H 0.7986 0.8318 0.5764 0.032 Uiso 1 1 calc R . . . .
H01B H 0.7014 0.8832 0.5506 0.032 Uiso 1 1 calc R . . . .
C011 C 1.0208(9) 0.9291(5) 0.6156(2) 0.0204(19) Uani 1 1 d . . . . .
C012 C 0.2680(10) 0.6679(6) 0.5580(3) 0.030(2) Uani 1 1 d . . . . .
H01C H 0.2206 0.6675 0.5810 0.036 Uiso 1 1 calc R . . . .
H01D H 0.3106 0.6173 0.5546 0.036 Uiso 1 1 calc R . . . .
C013 C 1.1041(10) 0.5911(5) 0.6404(2) 0.023(2) Uani 1 1 d . . . . .
C014 C 0.8140(9) 0.8027(6) 0.4580(2) 0.025(2) Uani 1 1 d . . . . .
H01E H 0.8411 0.7482 0.4580 0.030 Uiso 1 1 calc R . . . .
H01F H 0.8970 0.8342 0.4572 0.030 Uiso 1 1 calc R . . . .
C015 C 0.7229(9) 0.8193(6) 0.4259(2) 0.027(2) Uani 1 1 d . . . . .
H01G H 0.6900 0.8726 0.4269 0.032 Uiso 1 1 calc R . . . .
H01H H 0.7732 0.8130 0.4035 0.032 Uiso 1 1 calc R . . . .
C016 C 0.8269(10) 0.8114(6) 0.5219(2) 0.028(2) Uani 1 1 d . . . . .
H01I H 0.9061 0.8459 0.5210 0.034 Uiso 1 1 calc R . . . .
H01J H 0.8602 0.7582 0.5241 0.034 Uiso 1 1 calc R . . . .
C017 C 0.7482(10) 0.8714(6) 0.3167(2) 0.028(2) Uani 1 1 d . . . . .
H2AA H 0.6694 0.8365 0.3146 0.034 Uiso 1 1 calc R . . . .
H H 0.7977 0.8611 0.3398 0.034 Uiso 1 1 calc R . . . .
C018 C 0.5687(12) 1.0207(6) 0.1493(3) 0.035(3) Uani 1 1 d . . . . .
H3AA H 0.6512 1.0511 0.1452 0.042 Uiso 1 1 calc R . . . .
HA H 0.5057 1.0269 0.1281 0.042 Uiso 1 1 calc R . . . .
C019 C 0.2276(10) 0.6770(5) 0.4305(3) 0.027(2) Uani 1 1 d . . . . .
H01K H 0.2660 0.6248 0.4308 0.033 Uiso 1 1 calc R . . . .
H01L H 0.1653 0.6818 0.4090 0.033 Uiso 1 1 calc R . . . .
C01A C 1.0012(9) 0.5838(5) 0.6153(2) 0.0177(18) Uani 1 1 d . . . . .
C01B C 0.4786(10) 1.1448(5) 0.3063(3) 0.028(2) Uani 1 1 d . . . . .
H4AA H 0.5625 1.1751 0.3042 0.034 Uiso 1 1 calc R . . . .
HB H 0.4316 1.1622 0.3279 0.034 Uiso 1 1 calc R . . . .
C01C C 0.4597(10) 0.7202(6) 0.5890(2) 0.033(2) Uani 1 1 d . . . . .
H01M H 0.5069 0.6704 0.5886 0.040 Uiso 1 1 calc R . . . .
H01N H 0.4087 0.7231 0.6114 0.040 Uiso 1 1 calc R . . . .
C01D C 0.2051(10) 0.8534(6) 0.2721(3) 0.035(2) Uani 1 1 d . . . . .
H5AA H 0.1398 0.8279 0.2552 0.042 Uiso 1 1 calc R . . . .
HC H 0.1602 0.8641 0.2949 0.042 Uiso 1 1 calc R . . . .
C01E C 0.3879(11) 1.1549(6) 0.2730(2) 0.032(2) Uani 1 1 d . . . . .
H6AA H 0.3086 1.1205 0.2742 0.038 Uiso 1 1 calc R . . . .
HD H 0.3544 1.2081 0.2717 0.038 Uiso 1 1 calc R . . . .
C01F C 0.8412(10) 0.8520(6) 0.2216(2) 0.031(2) Uani 1 1 d . . . . .
H7AA H 0.8888 0.8023 0.2227 0.038 Uiso 1 1 calc R . . . .
HE H 0.9099 0.8931 0.2209 0.038 Uiso 1 1 calc R . . . .
C01G C 0.3769(11) 1.1420(5) 0.2095(3) 0.032(2) Uani 1 1 d . . . . .
H8AA H 0.3378 1.1938 0.2069 0.038 Uiso 1 1 calc R . . . .
HF H 0.3016 1.1048 0.2108 0.038 Uiso 1 1 calc R . . . .
C01H C 0.5788(11) 1.0484(6) 0.3427(2) 0.032(2) Uani 1 1 d . . . . .
H9AA H 0.5203 1.0609 0.3630 0.039 Uiso 1 1 calc R . . . .
HG H 0.6631 1.0788 0.3455 0.039 Uiso 1 1 calc R . . . .
C01I C 0.6621(16) 0.5766(7) 0.4582(3) 0.057(4) Uani 1 1 d . . . . .
H01O H 0.6750 0.6157 0.4395 0.068 Uiso 1 1 calc R . . . .
H01P H 0.6127 0.5326 0.4474 0.068 Uiso 1 1 calc R . . . .
C01J C 1.0895(11) 0.4438(5) 0.6264(2) 0.030(2) Uani 1 1 d . . . . .
C01K C 0.5628(10) 0.7853(7) 0.5880(2) 0.033(2) Uani 1 1 d . . . . .
H01Q H 0.5157 0.8352 0.5877 0.040 Uiso 1 1 calc R . . . .
H01R H 0.6249 0.7833 0.6096 0.040 Uiso 1 1 calc R . . . .
C01L C 0.1532(10) 0.6902(6) 0.4633(3) 0.030(2) Uani 1 1 d . . . . .
H01S H 0.1201 0.7435 0.4637 0.036 Uiso 1 1 calc R . . . .
H01T H 0.0735 0.6559 0.4636 0.036 Uiso 1 1 calc R . . . .
C01M C 0.7484(11) 0.8557(5) 0.1882(2) 0.030(2) Uani 1 1 d . . . . .
H0BA H 0.7989 0.8413 0.1668 0.036 Uiso 1 1 calc R . . . .
HH H 0.6722 0.8195 0.1905 0.036 Uiso 1 1 calc R . . . .
C01N C 0.1703(10) 0.6850(6) 0.5272(2) 0.029(2) Uani 1 1 d . . . . .
H01U H 0.0922 0.6496 0.5276 0.034 Uiso 1 1 calc R . . . .
H01V H 0.1359 0.7379 0.5293 0.034 Uiso 1 1 calc R . . . .
O01O O 0.8765(11) 1.0372(7) 0.2439(2) 0.084(4) Uani 1 1 d . . . . .
C01P C 0.9304(11) 1.0691(5) 0.6264(2) 0.028(2) Uani 1 1 d . . . . .
C01Q C 0.2605(12) 0.9263(7) 0.2558(3) 0.044(3) Uani 1 1 d . . . . .
H1BA H 0.2015 0.9433 0.2352 0.053 Uiso 1 1 calc R . . . .
HI H 0.2654 0.9675 0.2741 0.053 Uiso 1 1 calc R . . . .
C01R C 0.3329(11) 0.8045(7) 0.2787(3) 0.048(3) Uani 1 1 d . . . . .
H2BA H 0.3802 0.8174 0.3019 0.058 Uiso 1 1 calc R . . . .
HJ H 0.3116 0.7493 0.2782 0.058 Uiso 1 1 calc R . . . .
C01S C 0.2945(13) 0.9232(7) 0.4593(3) 0.049(3) Uani 1 1 d . . . . .
H01W H 0.2676 0.8827 0.4419 0.059 Uiso 1 1 calc R . . . .
H01X H 0.3345 0.9662 0.4461 0.059 Uiso 1 1 calc R . . . .
C01T C 0.4157(11) 0.8280(7) 0.2466(3) 0.047(3) Uani 1 1 d . . . . .
H3BA H 0.5130 0.8162 0.2510 0.056 Uiso 1 1 calc R . . . .
HK H 0.3829 0.8017 0.2243 0.056 Uiso 1 1 calc R . . . .
C01U C 0.3651(16) 0.9289(8) 0.5198(4) 0.065(4) Uani 1 1 d . . . . .
H01Y H 0.4445 0.9602 0.5275 0.078 Uiso 1 1 calc R . . . .
HL H 0.3515 0.8889 0.5382 0.078 Uiso 1 1 calc R . . . .
C01V C 0.7914(16) 0.5528(8) 0.4747(5) 0.086(6) Uani 1 1 d . . . . .
H01Z H 0.8567 0.5958 0.4756 0.103 Uiso 1 1 calc R . . . .
HM H 0.8306 0.5101 0.4612 0.103 Uiso 1 1 calc R . . . .
C01W C 0.2399(19) 0.9783(8) 0.5153(4) 0.079(5) Uani 1 1 d . . . . .
H01 H 0.2638 1.0331 0.5138 0.095 Uiso 1 1 calc R . . . .
HN H 0.1778 0.9706 0.5353 0.095 Uiso 1 1 calc R . . . .
C01X C 0.927(2) 1.0835(8) 0.2729(4) 0.086(6) Uani 1 1 d . . . . .
H4BA H 1.0241 1.0724 0.2785 0.104 Uiso 1 1 calc R . . . .
HO H 0.8753 1.0749 0.2948 0.104 Uiso 1 1 calc R . . . .
C01Y C 0.6459(18) 0.5767(8) 0.5197(3) 0.068(4) Uani 1 1 d . . . . .
H0AA H 0.5760 0.5464 0.5318 0.082 Uiso 1 1 calc R . . . .
HP H 0.6764 0.6182 0.5362 0.082 Uiso 1 1 calc R . . . .
C01Z C 0.759(3) 0.5285(10) 0.5115(4) 0.124(10) Uani 1 1 d . . . . .
H1AA H 0.7334 0.4739 0.5120 0.149 Uiso 1 1 calc R . . . .
HQ H 0.8367 0.5371 0.5286 0.149 Uiso 1 1 calc R . . . .
C020 C 0.956(2) 1.1522(9) 0.2191(5) 0.097(6) Uani 1 1 d . . . . .
H020 H 1.0064 1.1856 0.2047 0.116 Uiso 1 1 calc R . . . .
C021 C 0.1774(15) 0.9490(10) 0.4795(5) 0.080(5) Uani 1 1 d . . . . .
H02A H 0.1143 0.9062 0.4835 0.097 Uiso 1 1 calc R . . . .
H02B H 0.1278 0.9902 0.4664 0.097 Uiso 1 1 calc R . . . .
C022 C 0.910(3) 1.1607(9) 0.2599(5) 0.145(12) Uani 1 1 d . . . . .
H02C H 0.9682 1.1969 0.2737 0.174 Uiso 1 1 calc R . . . .
H02D H 0.8139 1.1773 0.2608 0.174 Uiso 1 1 calc R . . . .
C023 C 0.901(2) 1.0844(10) 0.2115(4) 0.117(9) Uani 1 1 d . . . . .
H02E H 0.9627 1.0561 0.1958 0.141 Uiso 1 1 calc R . . . .
H02F H 0.8145 1.0920 0.1978 0.141 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 S004 2.318(2) . ?
Co01 S005 2.309(3) . ?
Co01 S006 2.308(3) . ?
Co01 S007 2.310(3) . ?
S004 C01A 1.739(9) . ?
S005 C011 1.735(9) . ?
S006 C00S 1.741(9) . ?
S007 C013 1.742(9) . ?
S008 C01A 1.765(9) . ?
S008 C01J 1.711(10) . ?
S009 C013 1.757(10) . ?
S009 C01J 1.730(10) . ?
S00A C011 1.759(9) . ?
S00A C01P 1.734(10) . ?
S00B C00S 1.762(9) . ?
S00B C01P 1.706(10) . ?
S00C C01P 1.678(10) . ?
S00D C01J 1.678(10) . ?
O00E C00T 1.440(11) . ?
O00E C015 1.427(11) . ?
O00F C00Z 1.434(11) . ?
O00F C01F 1.438(10) . ?
O00G C00W 1.418(11) . ?
O00G C018 1.416(11) . ?
O00H C014 1.430(10) . ?
O00H C016 1.419(11) . ?
O00I C00V 1.428(10) . ?
O00I C019 1.418(11) . ?
O00J C012 1.435(11) . ?
O00J C01C 1.429(11) . ?
O00K C01E 1.436(11) . ?
O00K C01G 1.442(12) . ?
O00L C01L 1.418(11) . ?
O00L C01N 1.424(10) . ?
O00M C01B 1.410(11) . ?
O00M C01H 1.434(11) . ?
O00N C00Y 1.424(11) . ?
O00N C01M 1.419(11) . ?
O00O C00X 1.425(11) . ?
O00O C017 1.419(11) . ?
O00P C010 1.425(11) . ?
O00P C01K 1.429(11) . ?
O00Q C01S 1.398(14) . ?
O00Q C01U 1.419(15) . ?
O00R C01I 1.423(15) . ?
O00R C01Y 1.394(15) . ?
C00S C011 1.349(12) . ?
C00T H00A 0.9900 . ?
C00T H00B 0.9900 . ?
C00T C00V 1.484(13) . ?
O00U C01Q 1.443(14) . ?
O00U C01T 1.419(14) . ?
C00V H00C 0.9900 . ?
C00V H00D 0.9900 . ?
C00W H00E 0.9900 . ?
C00W H00F 0.9900 . ?
C00W C01G 1.513(13) . ?
C00X H00G 0.9900 . ?
C00X H00H 0.9900 . ?
C00X C01H 1.512(14) . ?
C00Y H00I 0.9900 . ?
C00Y H00J 0.9900 . ?
C00Y C018 1.500(13) . ?
C00Z H00K 0.9900 . ?
C00Z H00L 0.9900 . ?
C00Z C017 1.514(13) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C010 C016 1.530(13) . ?
C012 H01C 0.9900 . ?
C012 H01D 0.9900 . ?
C012 C01N 1.498(14) . ?
C013 C01A 1.358(13) . ?
C014 H01E 0.9900 . ?
C014 H01F 0.9900 . ?
C014 C015 1.498(13) . ?
C015 H01G 0.9900 . ?
C015 H01H 0.9900 . ?
C016 H01I 0.9900 . ?
C016 H01J 0.9900 . ?
C017 H2AA 0.9900 . ?
C017 H 0.9900 . ?
C018 H3AA 0.9900 . ?
C018 HA 0.9900 . ?
C019 H01K 0.9900 . ?
C019 H01L 0.9900 . ?
C019 C01L 1.468(13) . ?
C01B H4AA 0.9900 . ?
C01B HB 0.9900 . ?
C01B C01E 1.508(14) . ?
C01C H01M 0.9900 . ?
C01C H01N 0.9900 . ?
C01C C01K 1.531(15) . ?
C01D H5AA 0.9900 . ?
C01D HC 0.9900 . ?
C01D C01Q 1.523(15) . ?
C01D C01R 1.537(14) . ?
C01E H6AA 0.9900 . ?
C01E HD 0.9900 . ?
C01F H7AA 0.9900 . ?
C01F HE 0.9900 . ?
C01F C01M 1.514(14) . ?
C01G H8AA 0.9900 . ?
C01G HF 0.9900 . ?
C01H H9AA 0.9900 . ?
C01H HG 0.9900 . ?
C01I H01O 0.9900 . ?
C01I H01P 0.9900 . ?
C01I C01V 1.46(2) . ?
C01K H01Q 0.9900 . ?
C01K H01R 0.9900 . ?
C01L H01S 0.9900 . ?
C01L H01T 0.9900 . ?
C01M H0BA 0.9900 . ?
C01M HH 0.9900 . ?
C01N H01U 0.9900 . ?
C01N H01V 0.9900 . ?
O01O C01X 1.424(15) . ?
O01O C023 1.487(18) . ?
C01Q H1BA 0.9900 . ?
C01Q HI 0.9900 . ?
C01R H2BA 0.9900 . ?
C01R HJ 0.9900 . ?
C01R C01T 1.528(16) . ?
C01S H01W 0.9900 . ?
C01S H01X 0.9900 . ?
C01S C021 1.472(19) . ?
C01T H3BA 0.9900 . ?
C01T HK 0.9900 . ?
C01U H01Y 0.9900 . ?
C01U HL 0.9900 . ?
C01U C01W 1.51(2) . ?
C01V H01Z 0.9900 . ?
C01V HM 0.9900 . ?
C01V C01Z 1.48(2) . ?
C01W H01 0.9900 . ?
C01W HN 0.9900 . ?
C01W C021 1.53(2) . ?
C01X H4BA 0.9900 . ?
C01X HO 0.9900 . ?
C01X C022 1.44(2) . ?
C01Y H0AA 0.9900 . ?
C01Y HP 0.9900 . ?
C01Y C01Z 1.44(2) . ?
C01Z H1AA 0.9900 . ?
C01Z HQ 0.9900 . ?
C020 H020 0.9500 . ?
C020 C022 1.61(3) . ?
C020 C023 1.33(2) . ?
C021 H02A 0.9900 . ?
C021 H02B 0.9900 . ?
C022 H02C 0.9900 . ?
C022 H02D 0.9900 . ?
C023 H02E 0.9900 . ?
C023 H02F 0.9900 . ?

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
S005 Co01 S004 122.16(9) . . ?
S005 Co01 S007 115.10(10) . . ?
S006 Co01 S004 112.08(9) . . ?
S006 Co01 S005 93.93(9) . . ?
S006 Co01 S007 121.61(10) . . ?
S007 Co01 S004 94.24(9) . . ?
C01A S004 Co01 97.0(3) . . ?
C011 S005 Co01 97.2(3) . . ?
C00S S006 Co01 97.5(3) . . ?
C013 S007 Co01 97.3(3) . . ?
C01J S008 C01A 98.4(4) . . ?
C01J S009 C013 98.2(5) . . ?
C01P S00A C011 98.5(4) . . ?
C01P S00B C00S 98.6(5) . . ?
C015 O00E C00T 111.8(6) . . ?
C00Z O00F C01F 112.2(7) . . ?
C018 O00G C00W 112.7(7) . . ?
C016 O00H C014 112.9(7) . . ?
C019 O00I C00V 112.4(7) . . ?
C01C O00J C012 111.2(7) . . ?
C01E O00K C01G 110.9(7) . . ?
C01L O00L C01N 113.2(7) . . ?
C01B O00M C01H 112.0(7) . . ?
C01M O00N C00Y 112.0(7) . . ?
C017 O00O C00X 111.4(7) . . ?
C010 O00P C01K 111.3(7) . . ?
C01S O00Q C01U 111.6(9) . . ?
C01Y O00R C01I 109.3(10) . . ?
S006 C00S S00B 119.2(5) . . ?
C011 C00S S006 125.1(7) . . ?
C011 C00S S00B 115.7(7) . . ?
O00E C00T H00A 110.1 . . ?
O00E C00T H00B 110.1 . . ?
O00E C00T C00V 108.0(7) . . ?
H00A C00T H00B 108.4 . . ?
C00V C00T H00A 110.1 . . ?
C00V C00T H00B 110.1 . . ?
C01T O00U C01Q 109.7(9) . . ?
O00I C00V C00T 109.2(7) . . ?
O00I C00V H00C 109.8 . . ?
O00I C00V H00D 109.8 . . ?
C00T C00V H00C 109.8 . . ?
C00T C00V H00D 109.8 . . ?
H00C C00V H00D 108.3 . . ?
O00G C00W H00E 110.0 . . ?
O00G C00W H00F 110.0 . . ?
O00G C00W C01G 108.4(7) . . ?
H00E C00W H00F 108.4 . . ?
C01G C00W H00E 110.0 . . ?
C01G C00W H00F 110.0 . . ?
O00O C00X H00G 109.9 . . ?
O00O C00X H00H 109.9 . . ?
O00O C00X C01H 108.9(8) . . ?
H00G C00X H00H 108.3 . . ?
C01H C00X H00G 109.9 . . ?
C01H C00X H00H 109.9 . . ?
O00N C00Y H00I 110.0 . . ?
O00N C00Y H00J 110.0 . . ?
O00N C00Y C018 108.6(8) . . ?
H00I C00Y H00J 108.4 . . ?
C018 C00Y H00I 110.0 . . ?
C018 C00Y H00J 110.0 . . ?
O00F C00Z H00K 110.0 . . ?
O00F C00Z H00L 110.0 . . ?
O00F C00Z C017 108.5(7) . . ?
H00K C00Z H00L 108.4 . . ?
C017 C00Z H00K 110.0 . . ?
C017 C00Z H00L 110.0 . . ?
O00P C010 H01A 110.2 . . ?
O00P C010 H01B 110.2 . . ?
O00P C010 C016 107.8(8) . . ?
H01A C010 H01B 108.5 . . ?
C016 C010 H01A 110.2 . . ?
C016 C010 H01B 110.2 . . ?
S005 C011 S00A 118.8(5) . . ?
C00S C011 S005 126.2(7) . . ?
C00S C011 S00A 115.0(7) . . ?
O00J C012 H01C 110.4 . . ?
O00J C012 H01D 110.4 . . ?
O00J C012 C01N 106.8(8) . . ?
H01C C012 H01D 108.6 . . ?
C01N C012 H01C 110.4 . . ?
C01N C012 H01D 110.4 . . ?
S007 C013 S009 119.1(5) . . ?
C01A C013 S007 125.5(7) . . ?
C01A C013 S009 115.4(7) . . ?
O00H C014 H01E 109.8 . . ?
O00H C014 H01F 109.8 . . ?
O00H C014 C015 109.2(7) . . ?
H01E C014 H01F 108.3 . . ?
C015 C014 H01E 109.8 . . ?
C015 C014 H01F 109.8 . . ?
O00E C015 C014 108.7(7) . . ?
O00E C015 H01G 109.9 . . ?
O00E C015 H01H 109.9 . . ?
C014 C015 H01G 109.9 . . ?
C014 C015 H01H 109.9 . . ?
H01G C015 H01H 108.3 . . ?
O00H C016 C010 107.9(8) . . ?
O00H C016 H01I 110.1 . . ?
O00H C016 H01J 110.1 . . ?
C010 C016 H01I 110.1 . . ?
C010 C016 H01J 110.1 . . ?
H01I C016 H01J 108.4 . . ?
O00O C017 C00Z 108.2(8) . . ?
O00O C017 H2AA 110.1 . . ?
O00O C017 H 110.1 . . ?
C00Z C017 H2AA 110.1 . . ?
C00Z C017 H 110.1 . . ?
H2AA C017 H 108.4 . . ?
O00G C018 C00Y 109.3(8) . . ?
O00G C018 H3AA 109.8 . . ?
O00G C018 HA 109.8 . . ?
C00Y C018 H3AA 109.8 . . ?
C00Y C018 HA 109.8 . . ?
H3AA C018 HA 108.3 . . ?
O00I C019 H01K 109.9 . . ?
O00I C019 H01L 109.9 . . ?
O00I C019 C01L 109.1(7) . . ?
H01K C019 H01L 108.3 . . ?
C01L C019 H01K 109.9 . . ?
C01L C019 H01L 109.9 . . ?
S004 C01A S008 118.8(5) . . ?
C013 C01A S004 126.0(7) . . ?
C013 C01A S008 115.3(7) . . ?
O00M C01B H4AA 110.3 . . ?
O00M C01B HB 110.3 . . ?
O00M C01B C01E 107.3(8) . . ?
H4AA C01B HB 108.5 . . ?
C01E C01B H4AA 110.3 . . ?
C01E C01B HB 110.3 . . ?
O00J C01C H01M 110.0 . . ?
O00J C01C H01N 110.0 . . ?
O00J C01C C01K 108.5(8) . . ?
H01M C01C H01N 108.4 . . ?
C01K C01C H01M 110.0 . . ?
C01K C01C H01N 110.0 . . ?
H5AA C01D HC 109.1 . . ?
C01Q C01D H5AA 111.2 . . ?
C01Q C01D HC 111.2 . . ?
C01Q C01D C01R 103.1(9) . . ?
C01R C01D H5AA 111.2 . . ?
C01R C01D HC 111.2 . . ?
O00K C01E C01B 109.4(8) . . ?
O00K C01E H6AA 109.8 . . ?
O00K C01E HD 109.8 . . ?
C01B C01E H6AA 109.8 . . ?
C01B C01E HD 109.8 . . ?
H6AA C01E HD 108.3 . . ?
O00F C01F H7AA 110.0 . . ?
O00F C01F HE 110.0 . . ?
O00F C01F C01M 108.4(8) . . ?
H7AA C01F HE 108.4 . . ?
C01M C01F H7AA 110.0 . . ?
C01M C01F HE 110.0 . . ?
O00K C01G C00W 108.0(8) . . ?
O00K C01G H8AA 110.1 . . ?
O00K C01G HF 110.1 . . ?
C00W C01G H8AA 110.1 . . ?
C00W C01G HF 110.1 . . ?
H8AA C01G HF 108.4 . . ?
O00M C01H C00X 108.8(8) . . ?
O00M C01H H9AA 109.9 . . ?
O00M C01H HG 109.9 . . ?
C00X C01H H9AA 109.9 . . ?
C00X C01H HG 109.9 . . ?
H9AA C01H HG 108.3 . . ?
O00R C01I H01O 111.1 . . ?
O00R C01I H01P 111.1 . . ?
O00R C01I C01V 103.3(11) . . ?
H01O C01I H01P 109.1 . . ?
C01V C01I H01O 111.1 . . ?
C01V C01I H01P 111.1 . . ?
S008 C01J S009 112.7(5) . . ?
S00D C01J S008 123.6(6) . . ?
S00D C01J S009 123.7(6) . . ?
O00P C01K C01C 107.4(8) . . ?
O00P C01K H01Q 110.2 . . ?
O00P C01K H01R 110.2 . . ?
C01C C01K H01Q 110.2 . . ?
C01C C01K H01R 110.2 . . ?
H01Q C01K H01R 108.5 . . ?
O00L C01L C019 110.4(8) . . ?
O00L C01L H01S 109.6 . . ?
O00L C01L H01T 109.6 . . ?
C019 C01L H01S 109.6 . . ?
C019 C01L H01T 109.6 . . ?
H01S C01L H01T 108.1 . . ?
O00N C01M C01F 109.0(8) . . ?
O00N C01M H0BA 109.9 . . ?
O00N C01M HH 109.9 . . ?
C01F C01M H0BA 109.9 . . ?
C01F C01M HH 109.9 . . ?
H0BA C01M HH 108.3 . . ?
O00L C01N C012 108.9(8) . . ?
O00L C01N H01U 109.9 . . ?
O00L C01N H01V 109.9 . . ?
C012 C01N H01U 109.9 . . ?
C012 C01N H01V 109.9 . . ?
H01U C01N H01V 108.3 . . ?
C01X O01O C023 103.4(12) . . ?
S00B C01P S00A 112.2(5) . . ?
S00C C01P S00A 121.7(6) . . ?
S00C C01P S00B 126.1(6) . . ?
O00U C01Q C01D 106.2(9) . . ?
O00U C01Q H1BA 110.5 . . ?
O00U C01Q HI 110.5 . . ?
C01D C01Q H1BA 110.5 . . ?
C01D C01Q HI 110.5 . . ?
H1BA C01Q HI 108.7 . . ?
C01D C01R H2BA 111.6 . . ?
C01D C01R HJ 111.6 . . ?
H2BA C01R HJ 109.4 . . ?
C01T C01R C01D 100.7(9) . . ?
C01T C01R H2BA 111.6 . . ?
C01T C01R HJ 111.6 . . ?
O00Q C01S H01W 110.9 . . ?
O00Q C01S H01X 110.9 . . ?
O00Q C01S C021 104.5(11) . . ?
H01W C01S H01X 108.9 . . ?
C021 C01S H01W 110.9 . . ?
C021 C01S H01X 110.9 . . ?
O00U C01T C01R 103.6(9) . . ?
O00U C01T H3BA 111.0 . . ?
O00U C01T HK 111.0 . . ?
C01R C01T H3BA 111.0 . . ?
C01R C01T HK 111.0 . . ?
H3BA C01T HK 109.0 . . ?
O00Q C01U H01Y 110.4 . . ?
O00Q C01U HL 110.4 . . ?
O00Q C01U C01W 106.6(10) . . ?
H01Y C01U HL 108.6 . . ?
C01W C01U H01Y 110.4 . . ?
C01W C01U HL 110.4 . . ?
C01I C01V H01Z 110.8 . . ?
C01I C01V HM 110.8 . . ?
C01I C01V C01Z 104.7(14) . . ?
H01Z C01V HM 108.9 . . ?
C01Z C01V H01Z 110.8 . . ?
C01Z C01V HM 110.8 . . ?
C01U C01W H01 111.4 . . ?
C01U C01W HN 111.4 . . ?
C01U C01W C021 101.8(12) . . ?
H01 C01W HN 109.3 . . ?
C021 C01W H01 111.4 . . ?
C021 C01W HN 111.4 . . ?
O01O C01X H4BA 110.9 . . ?
O01O C01X HO 110.9 . . ?
O01O C01X C022 104.2(13) . . ?
H4BA C01X HO 108.9 . . ?
C022 C01X H4BA 110.9 . . ?
C022 C01X HO 110.9 . . ?
O00R C01Y H0AA 110.0 . . ?
O00R C01Y HP 110.0 . . ?
O00R C01Y C01Z 108.5(12) . . ?
H0AA C01Y HP 108.4 . . ?
C01Z C01Y H0AA 110.0 . . ?
C01Z C01Y HP 110.0 . . ?
C01V C01Z H1AA 111.2 . . ?
C01V C01Z HQ 111.2 . . ?
C01Y C01Z C01V 103.0(12) . . ?
C01Y C01Z H1AA 111.2 . . ?
C01Y C01Z HQ 111.2 . . ?
H1AA C01Z HQ 109.1 . . ?
C022 C020 H020 130.5 . . ?
C023 C020 H020 130.5 . . ?
C023 C020 C022 99.0(15) . . ?
C01S C021 C01W 104.3(12) . . ?
C01S C021 H02A 110.9 . . ?
C01S C021 H02B 110.9 . . ?
C01W C021 H02A 110.9 . . ?
C01W C021 H02B 110.9 . . ?
H02A C021 H02B 108.9 . . ?
C01X C022 C020 101.2(16) . . ?
C01X C022 H02C 111.5 . . ?
C01X C022 H02D 111.5 . . ?
C020 C022 H02C 111.5 . . ?
C020 C022 H02D 111.5 . . ?
H02C C022 H02D 109.4 . . ?
O01O C023 H02E 108.8 . . ?
O01O C023 H02F 108.8 . . ?
C020 C023 O01O 113.8(15) . . ?
C020 C023 H02E 108.8 . . ?
C020 C023 H02F 108.8 . . ?
H02E C023 H02F 107.7 . . ?

_olex2_exptl_crystal_mounting_method 
'Crystals mounted using paratone oil on a loop.'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8557(15)
2 0.1443(15)

