# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
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#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1470952'
_audit_update_record             
;
2016-06-02 deposited with the CCDC.
2016-06-21 downloaded from the CCDC.
;
_audit_creation_date             2016-05-10
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C40 H36 Co10 N16 O36 S4), 1.5(O)'
_chemical_formula_sum            'C20 H21 Co5 N8 O19.50 S2'
_chemical_formula_weight         1044.22
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   12.8439(17)
_cell_length_b                   9.3329(13)
_cell_length_c                   14.231(2)
_cell_angle_alpha                90
_cell_angle_beta                 115.225(2)
_cell_angle_gamma                90
_cell_volume                     1543.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2483
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.689
_shelx_estimated_absorpt_T_min   0.626
_exptl_absorpt_coefficient_mu    2.870
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0553 before and 0.0326 after correction.
The Ratio of minimum to maximum transmission is 0.9083.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.247
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7832
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.753
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2103
_reflns_number_total             2727
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2727
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.014
_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)+(0.0445P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0846
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O10) \\sim Ueq, Uanis(O10') \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O10) = Uanis(O10')
3. Others
 Sof(O10')=0.75*(1-FVAR(2))
 Sof(O10)=0.75*FVAR(2)
4.a Riding coordinates:
 O7(H8), O9W(H9WA,H9WB), N4(H4A,H4B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C7(H7), C8(H8A)
;
_atom_sites_solution_hydrogens   mixed
_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
Co1 Co 1.0000 -0.11495(8) 0.7500 0.0163(2) Uani 1 2 d S T P . .
Co2 Co 1.10185(4) 0.39286(6) 1.05908(4) 0.01610(16) Uani 1 1 d . . . . .
Co3 Co 0.81911(5) 0.29666(6) 0.98478(5) 0.02040(17) Uani 1 1 d . . . . .
S1 S 0.77306(9) 0.40326(11) 0.73030(9) 0.0207(3) Uani 1 1 d . . . . .
O1 O 0.8491(2) 0.7873(3) 0.6500(2) 0.0223(7) Uani 1 1 d . . . . .
O2 O 0.8790(2) 0.7290(3) 0.8075(2) 0.0232(7) Uani 1 1 d . . . . .
O3 O 0.2665(2) 0.6400(3) 0.5677(2) 0.0240(7) Uani 1 1 d . . . . .
O4 O 0.3217(2) 0.4159(3) 0.5483(2) 0.0274(7) Uani 1 1 d . . . . .
O5 O 0.8208(2) 0.4223(3) 0.8437(2) 0.0235(7) Uani 1 1 d . . . . .
O6 O 0.8569(3) 0.4352(3) 0.6912(2) 0.0337(8) Uani 1 1 d . . . . .
O7 O 0.7166(3) 0.2656(3) 0.6998(3) 0.0321(8) Uani 1 1 d . . . . .
H8 H 0.9461 0.4873 1.1061 0.048 Uiso 1 1 d R . . . .
O8 O 0.9403(2) 0.4457(3) 1.0512(2) 0.0176(6) Uani 1 1 d . . . . .
O9W O 0.7035(3) 0.1182(3) 0.9379(3) 0.0412(9) Uani 1 1 d . . . . .
H9WA H 0.6305 0.1156 0.9129 0.062 Uiso 1 1 d R . . . .
H9WB H 0.7289 0.0456 0.9772 0.062 Uiso 1 1 d R . . . .
N1 N 1.0340(3) 0.2104(3) 0.9659(3) 0.0173(8) Uani 1 1 d . . . . .
N2 N 0.9230(3) 0.1653(4) 0.9460(3) 0.0185(8) Uani 1 1 d . . . . .
N3 N 0.9858(3) 0.0306(3) 0.8513(3) 0.0177(8) Uani 1 1 d . . . . .
N4 N 1.1796(3) 0.1237(4) 0.9194(3) 0.0336(10) Uani 1 1 d . . . . .
H4A H 1.1709 0.1166 0.8533 0.040 Uiso 1 1 d R . . . .
H4B H 1.2244 0.1979 0.9536 0.040 Uiso 1 1 d R . . . .
C1 C 1.0680(3) 0.1256(4) 0.9099(3) 0.0183(10) Uani 1 1 d . . . . .
C2 C 0.8989(3) 0.0605(4) 0.8783(3) 0.0188(9) Uani 1 1 d . . . . .
H2 H 0.8291 0.0117 0.8515 0.023 Uiso 1 1 calc R . . . .
C3 C 0.6914(3) 0.6795(4) 0.6731(3) 0.0195(9) Uani 1 1 d . . . . .
C4 C 0.6633(3) 0.5351(4) 0.6784(3) 0.0170(9) Uani 1 1 d . . . . .
C5 C 0.5500(3) 0.4953(5) 0.6438(3) 0.0206(10) Uani 1 1 d . . . . .
H5 H 0.5317 0.3991 0.6450 0.025 Uiso 1 1 calc R . . . .
C6 C 0.4630(3) 0.5957(4) 0.6075(3) 0.0203(10) Uani 1 1 d . . . . .
C7 C 0.4907(4) 0.7385(5) 0.6043(4) 0.0376(13) Uani 1 1 d . . . . .
H7 H 0.4329 0.8074 0.5805 0.045 Uiso 1 1 calc R . . . .
C8 C 0.6040(4) 0.7787(5) 0.6361(4) 0.0359(13) Uani 1 1 d . . . . .
H8A H 0.6217 0.8747 0.6326 0.043 Uiso 1 1 calc R . . . .
C9 C 0.8143(3) 0.7305(4) 0.7130(3) 0.0182(10) Uani 1 1 d . . . . .
C10 C 0.3398(3) 0.5477(5) 0.5716(3) 0.0219(10) Uani 1 1 d . . . . .
O10 O 0.5234(13) 0.8967(15) 0.1045(16) 0.075(3) Uani 0.294(7) 1 d . U . A 1
O10' O 0.5295(8) 0.8960(10) 0.1900(10) 0.075(3) Uani 0.456(7) 1 d . U . A 2


_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 O1 2.065(3) 1_545 ?
Co1 O1 2.065(3) 2_746 ?
Co1 N3 2.045(3) 2_756 ?
Co1 N3 2.045(3) . ?
Co2 O2 2.136(3) 3_767 ?
Co2 O3 2.088(3) 4_666 ?
Co2 O5 2.169(3) 3_767 ?
Co2 O8 2.088(2) . ?
Co2 O8 2.074(3) 3_767 ?
Co2 N1 2.105(3) . ?
Co3 O1 2.349(3) 4_566 ?
Co3 O4 2.001(3) 2_656 ?
Co3 O5 2.333(3) . ?
Co3 O8 1.999(3) . ?
Co3 O9W 2.140(3) . ?
Co3 N2 2.053(3) . ?
S1 O5 1.473(3) . ?
S1 O6 1.438(3) . ?
S1 O7 1.448(3) . ?
S1 C4 1.777(4) . ?
O1 Co1 2.065(3) 1_565 ?
O1 Co3 2.349(3) 4_565 ?
O1 C9 1.275(5) . ?
O2 Co2 2.136(3) 3_767 ?
O2 C9 1.243(5) . ?
O3 Co2 2.088(3) 4_465 ?
O3 C10 1.260(5) . ?
O4 Co3 2.001(3) 2_656 ?
O4 C10 1.269(5) . ?
O5 Co2 2.169(3) 3_767 ?
O8 Co2 2.074(3) 3_767 ?
O8 H8 0.8473 . ?
O9W H9WA 0.8500 . ?
O9W H9WB 0.8499 . ?
N1 N2 1.396(4) . ?
N1 C1 1.322(5) . ?
N2 C2 1.315(5) . ?
N3 C1 1.359(5) . ?
N3 C2 1.355(5) . ?
N4 H4A 0.9002 . ?
N4 H4B 0.8999 . ?
N4 C1 1.381(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.405(6) . ?
C3 C8 1.375(6) . ?
C3 C9 1.508(5) . ?
C4 C5 1.374(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(6) . ?
C6 C7 1.385(6) . ?
C6 C10 1.509(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.379(6) . ?
C8 H8A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 127.55(16) 1_545 2_746 ?
N3 Co1 O1 98.47(12) 2_756 1_545 ?
N3 Co1 O1 116.10(12) 2_756 2_746 ?
N3 Co1 O1 116.10(12) . 1_545 ?
N3 Co1 O1 98.47(12) . 2_746 ?
N3 Co1 N3 96.74(18) . 2_756 ?
O2 Co2 O5 90.50(11) 3_767 3_767 ?
O3 Co2 O2 98.00(11) 4_666 3_767 ?
O3 Co2 O5 84.38(11) 4_666 3_767 ?
O3 Co2 O8 174.80(11) 4_666 . ?
O3 Co2 N1 93.15(11) 4_666 . ?
O8 Co2 O2 84.78(10) . 3_767 ?
O8 Co2 O2 162.46(10) 3_767 3_767 ?
O8 Co2 O3 94.75(11) 3_767 4_666 ?
O8 Co2 O5 78.79(11) 3_767 3_767 ?
O8 Co2 O5 91.21(10) . 3_767 ?
O8 Co2 O8 81.64(10) 3_767 . ?
O8 Co2 N1 101.91(12) 3_767 . ?
O8 Co2 N1 91.27(11) . . ?
N1 Co2 O2 89.40(12) . 3_767 ?
N1 Co2 O5 177.49(11) . 3_767 ?
O4 Co3 O1 99.63(11) 2_656 4_566 ?
O4 Co3 O5 81.75(11) 2_656 . ?
O4 Co3 O9W 85.54(12) 2_656 . ?
O4 Co3 N2 153.44(14) 2_656 . ?
O5 Co3 O1 166.22(10) . 4_566 ?
O8 Co3 O1 89.79(10) . 4_566 ?
O8 Co3 O4 99.67(12) . 2_656 ?
O8 Co3 O5 76.49(11) . . ?
O8 Co3 O9W 170.33(13) . . ?
O8 Co3 N2 94.47(12) . . ?
O9W Co3 O1 81.27(12) . 4_566 ?
O9W Co3 O5 112.51(12) . . ?
N2 Co3 O1 102.80(11) . 4_566 ?
N2 Co3 O5 79.85(11) . . ?
N2 Co3 O9W 84.01(12) . . ?
O5 S1 C4 104.92(18) . . ?
O6 S1 O5 111.60(18) . . ?
O6 S1 O7 115.46(19) . . ?
O6 S1 C4 106.76(18) . . ?
O7 S1 O5 110.89(18) . . ?
O7 S1 C4 106.42(19) . . ?
Co1 O1 Co3 122.86(11) 1_565 4_565 ?
C9 O1 Co1 101.9(3) . 1_565 ?
C9 O1 Co3 127.5(3) . 4_565 ?
C9 O2 Co2 137.6(3) . 3_767 ?
C10 O3 Co2 128.4(3) . 4_465 ?
C10 O4 Co3 130.3(3) . 2_656 ?
Co2 O5 Co3 91.19(10) 3_767 . ?
S1 O5 Co2 131.16(17) . 3_767 ?
S1 O5 Co3 136.92(17) . . ?
Co2 O8 Co2 98.36(10) 3_767 . ?
Co2 O8 H8 111.4 . . ?
Co2 O8 H8 104.9 3_767 . ?
Co3 O8 Co2 114.64(12) . . ?
Co3 O8 Co2 104.35(12) . 3_767 ?
Co3 O8 H8 119.9 . . ?
Co3 O9W H9WA 130.3 . . ?
Co3 O9W H9WB 113.3 . . ?
H9WA O9W H9WB 107.4 . . ?
N2 N1 Co2 119.0(2) . . ?
C1 N1 Co2 135.2(3) . . ?
C1 N1 N2 105.6(3) . . ?
N1 N2 Co3 119.4(2) . . ?
C2 N2 Co3 131.6(3) . . ?
C2 N2 N1 105.9(3) . . ?
C1 N3 Co1 125.9(2) . . ?
C2 N3 Co1 131.9(3) . . ?
C2 N3 C1 102.2(3) . . ?
H4A N4 H4B 112.9 . . ?
C1 N4 H4A 103.7 . . ?
C1 N4 H4B 116.1 . . ?
N1 C1 N3 113.0(3) . . ?
N1 C1 N4 123.0(4) . . ?
N3 C1 N4 123.7(3) . . ?
N2 C2 N3 113.3(4) . . ?
N2 C2 H2 123.4 . . ?
N3 C2 H2 123.4 . . ?
C4 C3 C9 122.3(4) . . ?
C8 C3 C4 118.7(4) . . ?
C8 C3 C9 118.9(4) . . ?
C3 C4 S1 120.6(3) . . ?
C5 C4 S1 119.5(3) . . ?
C5 C4 C3 119.8(4) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.1(4) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C7 119.2(4) . . ?
C5 C6 C10 119.3(4) . . ?
C7 C6 C10 121.5(4) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.1(4) . . ?
C8 C7 H7 120.0 . . ?
C3 C8 C7 121.2(4) . . ?
C3 C8 H8A 119.4 . . ?
C7 C8 H8A 119.4 . . ?
O1 C9 C3 119.4(4) . . ?
O2 C9 O1 119.5(4) . . ?
O2 C9 C3 120.9(4) . . ?
O3 C10 O4 127.0(4) . . ?
O3 C10 C6 117.9(4) . . ?
O4 C10 C6 115.2(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8 O6 0.85 2.12 2.859(4) 146.0 4_566
O9W H9WA O10 0.85 1.89 2.716(15) 164.5 3_666
O9W H9WA O10' 0.85 1.95 2.764(10) 159.4 3_666
O9W H9WB N4 0.85 2.14 2.979(5) 170.4 3_757
N4 H4A O7 0.90 2.35 2.887(5) 118.2 2_756
N4 H4B O3 0.90 2.11 2.926(5) 149.6 4_666

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C9 O2 -9.5(4) 1_565 . . . ?
Co1 O1 C9 C3 164.6(3) 1_565 . . . ?
Co1 N3 C1 N1 177.8(3) . . . . ?
Co1 N3 C1 N4 -9.2(6) . . . . ?
Co1 N3 C2 N2 -178.9(3) . . . . ?
Co2 O2 C9 O1 -157.1(3) 3_767 . . . ?
Co2 O2 C9 C3 29.0(6) 3_767 . . . ?
Co2 O3 C10 O4 16.9(6) 4_465 . . . ?
Co2 O3 C10 C6 -163.1(3) 4_465 . . . ?
Co2 N1 N2 Co3 11.2(4) . . . . ?
Co2 N1 N2 C2 173.6(3) . . . . ?
Co2 N1 C1 N3 -171.7(3) . . . . ?
Co2 N1 C1 N4 15.2(6) . . . . ?
Co3 O1 C9 O2 139.8(3) 4_565 . . . ?
Co3 O1 C9 C3 -46.1(5) 4_565 . . . ?
Co3 O4 C10 O3 -8.9(7) 2_656 . . . ?
Co3 O4 C10 C6 171.2(3) 2_656 . . . ?
Co3 N2 C2 N3 159.8(3) . . . . ?
S1 C4 C5 C6 177.1(3) . . . . ?
O5 S1 C4 C3 77.2(4) . . . . ?
O5 S1 C4 C5 -102.4(4) . . . . ?
O6 S1 O5 Co2 57.5(3) . . . 3_767 ?
O6 S1 O5 Co3 -135.2(2) . . . . ?
O6 S1 C4 C3 -41.3(4) . . . . ?
O6 S1 C4 C5 139.0(3) . . . . ?
O7 S1 O5 Co2 -172.2(2) . . . 3_767 ?
O7 S1 O5 Co3 -5.0(3) . . . . ?
O7 S1 C4 C3 -165.2(3) . . . . ?
O7 S1 C4 C5 15.2(4) . . . . ?
N1 N2 C2 N3 0.5(5) . . . . ?
N2 N1 C1 N3 2.2(5) . . . . ?
N2 N1 C1 N4 -170.9(4) . . . . ?
C1 N1 N2 Co3 -164.0(3) . . . . ?
C1 N1 N2 C2 -1.6(4) . . . . ?
C1 N3 C2 N2 0.8(4) . . . . ?
C2 N3 C1 N1 -1.9(4) . . . . ?
C2 N3 C1 N4 171.1(4) . . . . ?
C3 C4 C5 C6 -2.6(7) . . . . ?
C4 S1 O5 Co2 -57.7(2) . . . 3_767 ?
C4 S1 O5 Co3 109.5(2) . . . . ?
C4 C3 C8 C7 -0.4(8) . . . . ?
C4 C3 C9 O1 118.3(4) . . . . ?
C4 C3 C9 O2 -67.7(6) . . . . ?
C4 C5 C6 C7 1.2(7) . . . . ?
C4 C5 C6 C10 -179.1(4) . . . . ?
C5 C6 C7 C8 0.6(8) . . . . ?
C5 C6 C10 O3 159.8(4) . . . . ?
C5 C6 C10 O4 -20.3(6) . . . . ?
C6 C7 C8 C3 -1.0(9) . . . . ?
C7 C6 C10 O3 -20.6(6) . . . . ?
C7 C6 C10 O4 159.4(4) . . . . ?
C8 C3 C4 S1 -177.5(4) . . . . ?
C8 C3 C4 C5 2.2(6) . . . . ?
C8 C3 C9 O1 -65.9(6) . . . . ?
C8 C3 C9 O2 108.1(5) . . . . ?
C9 C3 C4 S1 -1.7(6) . . . . ?
C9 C3 C4 C5 178.0(4) . . . . ?
C9 C3 C8 C7 -176.3(5) . . . . ?
C10 C6 C7 C8 -179.0(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1470953'
_audit_update_record             
;
2016-06-02 deposited with the CCDC.
2016-06-21 downloaded from the CCDC.
;
_audit_creation_date             2016-05-10
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C40 H32 Co10 N12 O36 S4), H2 O, 0.3(O)'
_chemical_formula_sum            'C20 H18.60 Co5 N6 O19.30 S2'
_chemical_formula_weight         1010.58
_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'
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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   12.8726(8)
_cell_length_b                   9.2286(6)
_cell_length_c                   14.0554(8)
_cell_angle_alpha                90
_cell_angle_beta                 116.1190(10)
_cell_angle_gamma                90
_cell_volume                     1499.22(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2637
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.73
_shelx_estimated_absorpt_T_max   0.683
_shelx_estimated_absorpt_T_min   0.650
_exptl_absorpt_coefficient_mu    2.948
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0770 before and 0.0446 after correction.
The Ratio of minimum to maximum transmission is 0.8969.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.239
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8423
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.002
_diffrn_reflns_theta_max         25.002
_diffrn_reflns_theta_min         1.762
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2317
_reflns_number_total             2639
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         2639
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0275
_refine_ls_restrained_S_all      1.036
_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)+(0.0276P)²+1.6288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0651
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O9W) = Uanis(O9W')
3. Others
 Fixed Sof: O9W(0.5) H9WA(0.5) H9WB(0.5) O9W'(0.5) H9WC(0.5) H9WD(0.5)
 O10W(0.5) H10A(0.5) H10B(0.5) O11W(0.15)
4.a Riding coordinates:
 O9W(H9WA,H9WB), O9W'(H9WC,H9WD), O10W(H10A,H10B)
4.b Ternary CH refined with riding coordinates:
 O8(H8)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C7(H7), C8(H8A)
;
_atom_sites_solution_hydrogens   mixed
_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
Co1 Co 0.0000 0.61355(6) -0.2500 0.01174(15) Uani 1 2 d S T P . .
Co2 Co 0.10208(3) 0.10632(4) 0.05985(3) 0.00964(12) Uani 1 1 d . . . . .
Co3 Co -0.18104(4) 0.20280(4) -0.01360(3) 0.01274(12) Uani 1 1 d . . . . .
S1 S 0.23050(7) -0.09511(8) 0.27426(6) 0.01164(17) Uani 1 1 d . . . . .
O1 O 0.15450(18) 0.2932(2) 0.35784(17) 0.0151(5) Uani 1 1 d . . . . .
O2 O 0.12047(18) 0.2333(2) 0.19589(17) 0.0146(5) Uani 1 1 d . . . . .
O3 O 0.73609(18) 0.1506(2) 0.43047(16) 0.0151(5) Uani 1 1 d . . . . .
O4 O 0.68411(18) -0.0720(2) 0.46123(17) 0.0154(5) Uani 1 1 d . . . . .
O5 O 0.18586(17) -0.0810(2) 0.15867(15) 0.0106(4) Uani 1 1 d . . . . .
O6 O 0.1441(2) -0.0602(3) 0.30906(18) 0.0251(6) Uani 1 1 d . . . . .
O7 O 0.2876(2) -0.2335(2) 0.31092(19) 0.0315(6) Uani 1 1 d . . . . .
O8 O -0.05668(17) 0.0541(2) 0.05460(15) 0.0109(4) Uani 1 1 d . . . . .
H8 H -0.0509 0.0182 0.1239 0.013 Uiso 1 1 calc R . . . .
O9W O -0.3168(4) 0.3683(5) -0.0661(4) 0.0221(9) Uani 0.5 1 d . . . A 1
H9WA H -0.3470 0.3759 -0.1332 0.033 Uiso 0.5 1 d R . . A 1
H9WB H -0.2875 0.4491 -0.0381 0.033 Uiso 0.5 1 d R . . A 1
O9W' O -0.3178(4) 0.3423(5) -0.1234(4) 0.0221(9) Uani 0.5 1 d . . . A 2
H9WC H -0.3290 0.3245 -0.1865 0.033 Uiso 0.5 1 d R . . A 2
H9WD H -0.3798 0.3263 -0.1175 0.033 Uiso 0.5 1 d R . . A 2
O10W O 0.4403(5) 0.3871(5) 0.7909(5) 0.0400(14) Uani 0.5 1 d . . . B 1
H10A H 0.4923 0.4158 0.8503 0.060 Uiso 0.5 1 d R . . B 1
H10B H 0.3822 0.3614 0.8006 0.060 Uiso 0.5 1 d R . . B 1
O11W O 0.7092(17) 0.5963(17) 0.0442(15) 0.037(4) Uani 0.15 1 d . . . . .
N1 N 0.0250(2) 0.2793(3) -0.04248(19) 0.0099(5) Uani 1 1 d . . . . .
N2 N -0.0762(2) 0.3392(3) -0.04876(19) 0.0098(5) Uani 1 1 d . . . . .
N3 N -0.0233(2) 0.4639(3) -0.15513(19) 0.0122(6) Uani 1 1 d . . . . .
C1 C -0.1009(3) 0.4489(3) -0.1162(2) 0.0120(6) Uani 1 1 d . . . . .
H1 H -0.1663 0.5101 -0.1348 0.014 Uiso 1 1 calc R . . . .
C2 C 0.0529(3) 0.3549(3) -0.1065(2) 0.0125(7) Uani 1 1 d . . . . .
H2 H 0.1192 0.3358 -0.1177 0.015 Uiso 1 1 calc R . . . .
C3 C 0.3101(3) 0.1848(3) 0.3319(3) 0.0156(7) Uani 1 1 d . . . . .
C4 C 0.3398(3) 0.0400(3) 0.3260(2) 0.0105(6) Uani 1 1 d . . . . .
C5 C 0.4543(3) 0.0026(3) 0.3604(2) 0.0111(6) Uani 1 1 d . . . . .
H5 H 0.4743 -0.0962 0.3587 0.013 Uiso 1 1 calc R . . . .
C6 C 0.5410(3) 0.1066(3) 0.3973(3) 0.0158(7) Uani 1 1 d . . . . .
C7 C 0.5122(3) 0.2507(4) 0.4032(3) 0.0320(10) Uani 1 1 d . . . . .
H7 H 0.5705 0.3232 0.4278 0.038 Uiso 1 1 calc R . . . .
C8 C 0.3977(3) 0.2874(4) 0.3731(4) 0.0352(10) Uani 1 1 d . . . . .
H8A H 0.3787 0.3848 0.3807 0.042 Uiso 1 1 calc R . . . .
C9 C 0.6644(3) 0.0590(3) 0.4326(2) 0.0137(7) Uani 1 1 d . . . . .
C10 C 0.1879(3) 0.2352(3) 0.2928(3) 0.0147(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.083(2) 3_565 ?
Co1 O1 2.083(2) 4_565 ?
Co1 N3 2.031(2) . ?
Co1 N3 2.031(2) 2_554 ?
Co2 O2 2.165(2) . ?
Co2 O3 2.068(2) 2_655 ?
Co2 O5 2.182(2) . ?
Co2 O8 2.069(2) . ?
Co2 O8 2.072(2) 3 ?
Co2 N1 2.085(2) . ?
Co3 O1 2.224(2) 2 ?
Co3 O4 2.014(2) 4_455 ?
Co3 O5 2.305(2) 3 ?
Co3 O8 2.004(2) . ?
Co3 O9W 2.190(5) . ?
Co3 O9W' 2.179(5) . ?
Co3 N2 2.059(2) . ?
S1 O5 1.471(2) . ?
S1 O6 1.436(2) . ?
S1 O7 1.450(2) . ?
S1 C4 1.778(3) . ?
O1 Co1 2.083(2) 3_565 ?
O1 Co3 2.224(2) 2 ?
O1 C10 1.286(3) . ?
O2 C10 1.252(4) . ?
O3 Co2 2.068(2) 2_655 ?
O3 C9 1.262(4) . ?
O4 Co3 2.014(2) 4_656 ?
O4 C9 1.265(4) . ?
O5 Co3 2.305(2) 3 ?
O8 Co2 2.072(2) 3 ?
O8 H8 1.0000 . ?
O9W H9WA 0.8499 . ?
O9W H9WB 0.8500 . ?
O9W' H9WC 0.8500 . ?
O9W' H9WD 0.8503 . ?
O10W H10A 0.8502 . ?
O10W H10B 0.8506 . ?
N1 N2 1.381(3) . ?
N1 C2 1.307(4) . ?
N2 C1 1.326(4) . ?
N3 C1 1.341(4) . ?
N3 C2 1.361(4) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.402(4) . ?
C3 C8 1.389(5) . ?
C3 C10 1.494(4) . ?
C4 C5 1.378(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(4) . ?
C6 C7 1.393(5) . ?
C6 C9 1.506(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(5) . ?
C8 H8A 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
O1 Co1 O1 131.18(12) 4_565 3_565 ?
N3 Co1 O1 112.90(9) 2_554 4_565 ?
N3 Co1 O1 99.95(9) 2_554 3_565 ?
N3 Co1 O1 99.95(9) . 4_565 ?
N3 Co1 O1 112.89(9) . 3_565 ?
N3 Co1 N3 94.36(13) 2_554 . ?
O2 Co2 O5 92.03(8) . . ?
O3 Co2 O2 96.87(8) 2_655 . ?
O3 Co2 O5 85.03(8) 2_655 . ?
O3 Co2 O8 97.12(8) 2_655 3 ?
O3 Co2 O8 177.42(8) 2_655 . ?
O3 Co2 N1 93.08(9) 2_655 . ?
O8 Co2 O2 83.10(8) . . ?
O8 Co2 O2 163.00(8) 3 . ?
O8 Co2 O5 92.39(8) . . ?
O8 Co2 O5 79.62(8) 3 . ?
O8 Co2 O8 82.49(8) . 3 ?
O8 Co2 N1 89.50(9) . . ?
O8 Co2 N1 97.21(9) 3 . ?
N1 Co2 O2 91.63(9) . . ?
N1 Co2 O5 176.06(8) . . ?
O1 Co3 O5 170.47(8) 2 3 ?
O4 Co3 O1 98.32(8) 4_455 2 ?
O4 Co3 O5 82.34(8) 4_455 3 ?
O4 Co3 O9W 81.98(15) 4_455 . ?
O4 Co3 O9W' 82.20(15) 4_455 . ?
O4 Co3 N2 158.43(9) 4_455 . ?
O8 Co3 O1 92.39(8) . 2 ?
O8 Co3 O4 96.82(8) . 4_455 ?
O8 Co3 O5 78.10(7) . 3 ?
O8 Co3 O9W 171.88(14) . . ?
O8 Co3 O9W' 165.94(15) . . ?
O8 Co3 N2 93.63(9) . . ?
O9W Co3 O1 79.88(15) . 2 ?
O9W Co3 O5 109.60(14) . 3 ?
O9W' Co3 O1 101.64(14) . 2 ?
O9W' Co3 O5 87.88(14) . 3 ?
N2 Co3 O1 100.04(9) . 2 ?
N2 Co3 O5 81.43(8) . 3 ?
N2 Co3 O9W 90.18(15) . . ?
N2 Co3 O9W' 83.09(16) . . ?
O5 S1 C4 104.09(12) . . ?
O6 S1 O5 111.83(13) . . ?
O6 S1 O7 115.10(16) . . ?
O6 S1 C4 107.18(13) . . ?
O7 S1 O5 111.16(14) . . ?
O7 S1 C4 106.65(14) . . ?
Co1 O1 Co3 123.70(9) 3_565 2 ?
C10 O1 Co1 99.52(19) . 3_565 ?
C10 O1 Co3 126.12(19) . 2 ?
C10 O2 Co2 136.22(19) . . ?
C9 O3 Co2 126.3(2) . 2_655 ?
C9 O4 Co3 131.8(2) . 4_656 ?
Co2 O5 Co3 90.58(7) . 3 ?
S1 O5 Co2 128.06(12) . . ?
S1 O5 Co3 141.14(12) . 3 ?
Co2 O8 Co2 97.51(8) . 3 ?
Co2 O8 H8 113.2 3 . ?
Co2 O8 H8 113.2 . . ?
Co3 O8 Co2 103.01(9) . 3 ?
Co3 O8 Co2 115.21(9) . . ?
Co3 O8 H8 113.2 . . ?
Co3 O9W H9WA 109.8 . . ?
Co3 O9W H9WB 109.3 . . ?
H9WA O9W H9WB 109.5 . . ?
Co3 O9W' H9WC 109.7 . . ?
Co3 O9W' H9WD 109.2 . . ?
H9WC O9W' H9WD 109.5 . . ?
H10A O10W H10B 107.4 . . ?
N2 N1 Co2 119.97(17) . . ?
C2 N1 Co2 133.8(2) . . ?
C2 N1 N2 106.2(2) . . ?
N1 N2 Co3 116.08(17) . . ?
C1 N2 Co3 131.4(2) . . ?
C1 N2 N1 105.9(2) . . ?
C1 N3 Co1 133.6(2) . . ?
C1 N3 C2 102.7(2) . . ?
C2 N3 Co1 123.4(2) . . ?
N2 C1 N3 112.5(3) . . ?
N2 C1 H1 123.7 . . ?
N3 C1 H1 123.7 . . ?
N1 C2 N3 112.6(3) . . ?
N1 C2 H2 123.7 . . ?
N3 C2 H2 123.7 . . ?
C4 C3 C10 123.0(3) . . ?
C8 C3 C4 118.8(3) . . ?
C8 C3 C10 118.1(3) . . ?
C3 C4 S1 120.4(2) . . ?
C5 C4 S1 120.0(2) . . ?
C5 C4 C3 119.7(3) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C7 119.4(3) . . ?
C5 C6 C9 118.6(3) . . ?
C7 C6 C9 121.9(3) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.4(3) . . ?
C8 C7 H7 120.3 . . ?
C3 C8 H8A 119.3 . . ?
C7 C8 C3 121.4(3) . . ?
C7 C8 H8A 119.3 . . ?
O3 C9 O4 127.0(3) . . ?
O3 C9 C6 118.3(3) . . ?
O4 C9 C6 114.7(3) . . ?
O1 C10 C3 119.7(3) . . ?
O2 C10 O1 119.4(3) . . ?
O2 C10 C3 120.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C10 O2 -8.6(3) 3_565 . . . ?
Co1 O1 C10 C3 165.1(2) 3_565 . . . ?
Co1 N3 C1 N2 -174.3(2) . . . . ?
Co1 N3 C2 N1 174.63(19) . . . . ?
Co2 O2 C10 O1 -157.8(2) . . . . ?
Co2 O2 C10 C3 28.5(4) . . . . ?
Co2 O3 C9 O4 14.9(4) 2_655 . . . ?
Co2 O3 C9 C6 -164.79(19) 2_655 . . . ?
Co2 N1 N2 Co3 -27.5(3) . . . . ?
Co2 N1 N2 C1 177.57(18) . . . . ?
Co2 N1 C2 N3 -177.34(19) . . . . ?
Co3 O1 C10 O2 136.3(2) 2 . . . ?
Co3 O1 C10 C3 -50.0(4) 2 . . . ?
Co3 O4 C9 O3 -14.0(5) 4_656 . . . ?
Co3 O4 C9 C6 165.72(19) 4_656 . . . ?
Co3 N2 C1 N3 -148.9(2) . . . . ?
S1 C4 C5 C6 177.5(2) . . . . ?
O5 S1 C4 C3 81.3(3) . . . . ?
O5 S1 C4 C5 -98.6(2) . . . . ?
O6 S1 O5 Co2 53.93(19) . . . . ?
O6 S1 O5 Co3 -133.16(19) . . . 3 ?
O6 S1 C4 C3 -37.3(3) . . . . ?
O6 S1 C4 C5 142.8(2) . . . . ?
O7 S1 O5 Co2 -175.91(15) . . . . ?
O7 S1 O5 Co3 -3.0(2) . . . 3 ?
O7 S1 C4 C3 -161.1(2) . . . . ?
O7 S1 C4 C5 19.0(3) . . . . ?
N1 N2 C1 N3 0.6(3) . . . . ?
N2 N1 C2 N3 0.6(3) . . . . ?
C1 N3 C2 N1 -0.2(3) . . . . ?
C2 N1 N2 Co3 154.20(19) . . . . ?
C2 N1 N2 C1 -0.7(3) . . . . ?
C2 N3 C1 N2 -0.2(3) . . . . ?
C3 C4 C5 C6 -2.4(4) . . . . ?
C4 S1 O5 Co2 -61.46(18) . . . . ?
C4 S1 O5 Co3 111.5(2) . . . 3 ?
C4 C3 C8 C7 3.2(6) . . . . ?
C4 C3 C10 O1 119.0(3) . . . . ?
C4 C3 C10 O2 -67.3(4) . . . . ?
C4 C5 C6 C7 2.3(5) . . . . ?
C4 C5 C6 C9 -179.3(3) . . . . ?
C5 C6 C7 C8 0.6(6) . . . . ?
C5 C6 C9 O3 155.6(3) . . . . ?
C5 C6 C9 O4 -24.2(4) . . . . ?
C6 C7 C8 C3 -3.3(6) . . . . ?
C7 C6 C9 O3 -26.1(5) . . . . ?
C7 C6 C9 O4 154.2(3) . . . . ?
C8 C3 C4 S1 179.8(3) . . . . ?
C8 C3 C4 C5 -0.4(5) . . . . ?
C8 C3 C10 O1 -62.8(4) . . . . ?
C8 C3 C10 O2 110.8(4) . . . . ?
C9 C6 C7 C8 -177.8(3) . . . . ?
C10 C3 C4 S1 -2.1(4) . . . . ?
C10 C3 C4 C5 177.7(3) . . . . ?
C10 C3 C8 C7 -175.0(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1470954'
_audit_update_record             
;
2016-06-02 deposited with the CCDC.
2016-06-21 downloaded from the CCDC.
;

# SQUEEZE RESULTS (Version =  50315)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.082 0.500 0.500 337.0 90.1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains 5 methanol molecules
 which have been treated as a diffuse contribution to the overall 
scattering without secific atom positions by SQUEEZE/PLATON.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22.50 H34 Co5 N6 O24.50 S2'
_chemical_formula_weight         1139.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   9.481(3)
_cell_length_b                   15.126(5)
_cell_length_c                   15.232(5)
_cell_angle_alpha                64.815(5)
_cell_angle_beta                 78.717(5)
_cell_angle_gamma                78.977(4)
_cell_volume                     1924.2(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4874
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      28.47

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            PINK
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_F_000             1148
_exptl_transmission_factor_min   0.680
_exptl_transmission_factor_max   0.722
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.319
_shelx_estimated_absorpt_T_min   0.680
_shelx_estimated_absorpt_T_max   0.722
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8902
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.632
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.937
_reflns_number_total             6534
_reflns_number_gt                5312
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0257P)²+36.7643P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6534
_refine_ls_number_parameters     496
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0788
_refine_ls_wR_factor_ref         0.1860
_refine_ls_wR_factor_gt          0.1799
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.125
_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 0.08969(12) 0.39744(8) 0.00843(8) 0.0169(3) Uani 1 1 d . . . . .
Co2 Co 0.59289(12) 0.00726(8) 0.39888(8) 0.0166(3) Uani 1 1 d . . . . .
Co3 Co -0.19985(13) 0.42110(9) 0.18581(8) 0.0197(3) Uani 1 1 d . . . . .
Co4 Co 0.29800(13) 0.18547(9) 0.41906(8) 0.0203(3) Uani 1 1 d . . . . .
Co5 Co 0.24375(15) 0.09128(10) -0.09250(9) 0.0287(3) Uani 1 1 d . . . . .
S1 S -0.0405(2) 0.43360(16) -0.19987(16) 0.0199(5) Uani 1 1 d . . . . .
S2 S 0.4641(2) -0.20230(16) 0.43538(16) 0.0204(5) Uani 1 1 d . . . . .
O1 O 0.0882(8) 0.2585(5) 0.0056(5) 0.0312(17) Uani 1 1 d . . . . .
O2 O 0.0337(7) 0.1534(5) -0.0466(5) 0.0292(16) Uani 1 1 d . . . . .
O3 O 0.0335(7) 0.3659(5) -0.2429(5) 0.0323(16) Uani 1 1 d . . . . .
O4 O 0.0551(7) 0.4547(5) -0.1474(5) 0.0265(15) Uani 1 1 d . . . . .
O5 O -0.1104(8) 0.5217(5) -0.2678(5) 0.0349(18) Uani 1 1 d . . . . .
O6 O -0.6114(7) 0.4849(5) -0.1456(5) 0.0326(17) Uani 1 1 d . . . . .
O7 O -0.6863(7) 0.3573(5) -0.0122(5) 0.0307(16) Uani 1 1 d . . . . .
O8 O 0.5459(7) -0.0463(5) 0.1539(5) 0.0300(16) Uani 1 1 d . . . . .
O9 O 0.5948(7) 0.0037(5) 0.2621(5) 0.0271(15) Uani 1 1 d . . . . .
O10 O 0.5567(7) -0.1471(4) 0.4565(5) 0.0239(14) Uani 1 1 d . . . . .
O11 O 0.5414(8) -0.2446(5) 0.3679(5) 0.0346(17) Uani 1 1 d . . . . .
O12 O 0.3928(8) -0.2714(5) 0.5225(5) 0.0334(17) Uani 1 1 d . . . . .
O13 O -0.1073(7) -0.1460(5) 0.4875(5) 0.0317(17) Uani 1 1 d . . . . .
O14 O -0.1819(6) -0.0124(5) 0.3594(4) 0.0265(15) Uani 1 1 d . . . . .
O15 O -0.1225(6) 0.4541(4) 0.0408(4) 0.0166(13) Uani 1 1 d . U . . .
H15 H -0.1908 0.4450 0.0055 0.020 Uiso 1 1 calc R U . . .
O16W O -0.2594(8) 0.4291(5) 0.3248(5) 0.0371(18) Uani 1 1 d . . . . .
H16A H -0.1832 0.4262 0.3479 0.056 Uiso 1 1 d R U . . .
H16B H -0.3056 0.3811 0.3633 0.056 Uiso 1 1 d R U . . .
O17W O 0.3476(10) 0.1463(7) -0.0216(7) 0.057(2) Uani 1 1 d . U . . .
H17A H 0.4025 0.1872 -0.0640 0.086 Uiso 1 1 d R U . . .
H17B H 0.2850 0.1749 0.0089 0.086 Uiso 1 1 d R U . . .
O18W O 0.2049(14) -0.0400(7) 0.0282(8) 0.084(4) Uani 1 1 d . . . . .
H18A H 0.2697 -0.0559 0.0656 0.126 Uiso 1 1 d R U . . .
H18B H 0.2075 -0.0851 0.0085 0.126 Uiso 1 1 d R U . . .
O19W O 0.1363(11) 0.0358(7) -0.1611(7) 0.067(3) Uani 1 1 d . U . . .
H19A H 0.0897 -0.0120 -0.1184 0.100 Uiso 1 1 d R U . . .
H19B H 0.1983 0.0134 -0.1990 0.100 Uiso 1 1 d R U . . .
O20W O 0.2516(9) 0.2188(6) -0.2130(6) 0.061(2) Uani 1 1 d . U . . .
H20A H 0.2401 0.2086 -0.2618 0.092 Uiso 1 1 d R U . . .
H20B H 0.1842 0.2615 -0.2047 0.092 Uiso 1 1 d R U . . .
O21 O 0.3777(6) 0.0396(4) 0.4536(4) 0.0167(13) Uani 1 1 d . . . . .
H21 H 0.3108 0.0028 0.4450 0.020 Uiso 1 1 calc R U . . .
O22W O 0.2398(8) 0.3266(5) 0.4268(5) 0.0383(18) Uani 1 1 d . . . . .
H22A H 0.1790 0.3613 0.3872 0.057 Uiso 1 1 d R U . . .
H22B H 0.3152 0.3554 0.4115 0.057 Uiso 1 1 d R U . . .
N1 N 0.1084(8) 0.3319(6) 0.1568(5) 0.0229(17) Uani 1 1 d . . . . .
N2 N -0.0132(8) 0.3270(5) 0.2245(5) 0.0208(17) Uani 1 1 d . . . . .
N3 N 0.1729(8) 0.2391(6) 0.3041(5) 0.0243(18) Uani 1 1 d . . . . .
N4 N 0.4887(8) 0.2238(5) 0.3262(5) 0.0230(17) Uani 1 1 d . . . . .
N5 N 0.6068(8) 0.1559(5) 0.3321(5) 0.0214(17) Uani 1 1 d . . . . .
N6 N 0.6752(8) 0.3055(5) 0.2388(5) 0.0206(16) Uani 1 1 d . . . . .
C1 C 0.0314(9) 0.2717(7) 0.3097(6) 0.022(2) Uani 1 1 d . . . . .
H1 H -0.0297 0.2566 0.3686 0.027 Uiso 1 1 calc R U . . .
C2 C 0.2153(10) 0.2780(7) 0.2073(6) 0.025(2) Uani 1 1 d . . . . .
H2 H 0.3099 0.2681 0.1789 0.030 Uiso 1 1 calc R U . . .
C3 C 0.7163(10) 0.2075(7) 0.2790(6) 0.024(2) Uani 1 1 d . . . . .
H3 H 0.8111 0.1789 0.2707 0.029 Uiso 1 1 calc R U . . .
C4 C 0.5315(10) 0.3106(7) 0.2709(7) 0.026(2) Uani 1 1 d . . . . .
H4 H 0.4697 0.3694 0.2555 0.031 Uiso 1 1 calc R U . . .
C5 C -0.1464(10) 0.2790(6) -0.0356(6) 0.0192(19) Uani 1 1 d . . . . .
C6 C -0.1779(10) 0.3703(6) -0.1094(6) 0.0184(19) Uani 1 1 d . . . . .
C7 C -0.3213(10) 0.4122(7) -0.1224(7) 0.024(2) Uani 1 1 d . . . . .
H7 H -0.3411 0.4723 -0.1742 0.028 Uiso 1 1 calc R U . . .
C8 C -0.4343(10) 0.3632(7) -0.0571(7) 0.023(2) Uani 1 1 d . . . . .
C9 C -0.4039(11) 0.2727(7) 0.0194(7) 0.026(2) Uani 1 1 d . . . . .
H9 H -0.4787 0.2402 0.0638 0.032 Uiso 1 1 calc R U . . .
C10 C -0.2616(11) 0.2316(7) 0.0289(7) 0.027(2) Uani 1 1 d . . . . .
H10 H -0.2419 0.1707 0.0796 0.032 Uiso 1 1 calc R U . . .
C11 C 0.0033(10) 0.2260(6) -0.0265(6) 0.0191(19) Uani 1 1 d . . . . .
C12 C -0.5902(10) 0.4066(7) -0.0735(6) 0.022(2) Uani 1 1 d . . . . .
C13 C 0.3591(9) -0.0394(7) 0.2793(6) 0.022(2) Uani 1 1 d . . . . .
C14 C 0.3255(10) -0.1127(7) 0.3726(6) 0.021(2) Uani 1 1 d . . . . .
C15 C 0.1816(9) -0.1222(7) 0.4132(7) 0.024(2) Uani 1 1 d . . . . .
H15A H 0.1603 -0.1723 0.4742 0.029 Uiso 1 1 calc R U . . .
C16 C 0.0695(10) -0.0587(7) 0.3647(6) 0.025(2) Uani 1 1 d . . . . .
C17 C 0.1016(11) 0.0159(7) 0.2740(7) 0.033(2) Uani 1 1 d . . . . .
H17 H 0.0274 0.0595 0.2407 0.039 Uiso 1 1 calc R U . . .
C18 C 0.2455(11) 0.0251(7) 0.2330(7) 0.029(2) Uani 1 1 d . . . . .
H18 H 0.2661 0.0763 0.1725 0.035 Uiso 1 1 calc R U . . .
C19 C 0.5123(9) -0.0262(6) 0.2293(6) 0.0174(18) Uani 1 1 d . U . . .
C20 C -0.0857(10) -0.0736(7) 0.4079(7) 0.024(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.075(8) . ?
Co1 O15 2.083(6) . ?
Co1 O7 2.094(7) 1_655 ?
Co1 O15 2.108(6) 2_565 ?
Co1 O1 2.123(7) . ?
Co1 O4 2.222(6) . ?
Co2 N5 2.054(7) . ?
Co2 O21 2.097(6) . ?
Co2 O14 2.102(6) 1_655 ?
Co2 O9 2.103(6) . ?
Co2 O21 2.108(6) 2_656 ?
Co2 O10 2.188(6) . ?
Co3 O15 2.058(6) . ?
Co3 N2 2.058(7) . ?
Co3 O6 2.077(6) 2_465 ?
Co3 N6 2.082(7) 1_455 ?
Co3 O16W 2.130(8) . ?
Co3 O4 2.344(7) 2_565 ?
Co4 O21 2.060(6) . ?
Co4 N4 2.075(7) . ?
Co4 O13 2.081(6) 2_556 ?
Co4 N3 2.089(8) . ?
Co4 O22W 2.149(7) . ?
Co4 O10 2.368(6) 2_656 ?
Co5 O20W 2.021(8) . ?
Co5 O17W 2.078(9) . ?
Co5 O19W 2.079(10) . ?
Co5 O18W 2.090(10) . ?
Co5 O8 2.147(7) 2_655 ?
Co5 O2 2.153(7) . ?
S1 O5 1.430(7) . ?
S1 O3 1.445(7) . ?
S1 O4 1.474(7) . ?
S1 C6 1.779(9) . ?
S2 O12 1.432(7) . ?
S2 O11 1.445(7) . ?
S2 O10 1.480(7) . ?
S2 C14 1.784(9) . ?
O1 C11 1.280(12) . ?
O2 C11 1.231(11) . ?
O4 Co3 2.344(7) 2_565 ?
O6 C12 1.240(11) . ?
O6 Co3 2.077(6) 2_465 ?
O7 C12 1.262(11) . ?
O7 Co1 2.094(7) 1_455 ?
O8 C19 1.277(11) . ?
O8 Co5 2.147(7) 2_655 ?
O9 C19 1.244(11) . ?
O10 Co4 2.368(6) 2_656 ?
O13 C20 1.252(11) . ?
O13 Co4 2.081(6) 2_556 ?
O14 C20 1.262(11) . ?
O14 Co2 2.102(6) 1_455 ?
O15 Co1 2.108(6) 2_565 ?
O15 H15 0.9800 . ?
O16W H16A 0.8499 . ?
O16W H16B 0.8501 . ?
O17W H17A 0.8501 . ?
O17W H17B 0.8497 . ?
O18W H18A 0.8499 . ?
O18W H18B 0.8500 . ?
O19W H19A 0.8665 . ?
O19W H19B 0.8661 . ?
O20W H20A 0.8499 . ?
O20W H20B 0.8500 . ?
O21 Co2 2.107(6) 2_656 ?
O21 H21 0.9800 . ?
O22W H22A 0.8500 . ?
O22W H22B 0.8500 . ?
N1 C2 1.319(11) . ?
N1 N2 1.378(10) . ?
N2 C1 1.311(11) . ?
N3 C1 1.337(12) . ?
N3 C2 1.343(12) . ?
N4 C4 1.315(12) . ?
N4 N5 1.356(10) . ?
N5 C3 1.336(11) . ?
N6 C3 1.350(11) . ?
N6 C4 1.353(12) . ?
N6 Co3 2.082(7) 1_655 ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 C6 1.382(12) . ?
C5 C10 1.397(13) . ?
C5 C11 1.492(12) . ?
C6 C7 1.400(13) . ?
C7 C8 1.395(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.392(12) . ?
C8 C12 1.521(13) . ?
C9 C10 1.380(13) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C13 C18 1.385(13) . ?
C13 C14 1.403(12) . ?
C13 C19 1.509(11) . ?
C14 C15 1.391(12) . ?
C15 C16 1.382(13) . ?
C15 H15A 0.9300 . ?
C16 C17 1.383(13) . ?
C16 C20 1.507(12) . ?
C17 C18 1.392(14) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 O15 89.2(3) . . ?
N1 Co1 O7 85.8(3) . 1_655 ?
O15 Co1 O7 168.9(3) . 1_655 ?
N1 Co1 O15 106.8(3) . 2_565 ?
O15 Co1 O15 81.6(2) . 2_565 ?
O7 Co1 O15 90.4(2) 1_655 2_565 ?
N1 Co1 O1 91.2(3) . . ?
O15 Co1 O1 108.8(3) . . ?
O7 Co1 O1 81.2(3) 1_655 . ?
O15 Co1 O1 159.6(3) 2_565 . ?
N1 Co1 O4 173.7(3) . . ?
O15 Co1 O4 89.2(2) . . ?
O7 Co1 O4 96.9(3) 1_655 . ?
O15 Co1 O4 79.0(2) 2_565 . ?
O1 Co1 O4 83.5(3) . . ?
N5 Co2 O21 88.2(3) . . ?
N5 Co2 O14 86.7(3) . 1_655 ?
O21 Co2 O14 169.3(3) . 1_655 ?
N5 Co2 O9 90.3(3) . . ?
O21 Co2 O9 108.5(2) . . ?
O14 Co2 O9 81.0(3) 1_655 . ?
N5 Co2 O21 107.2(3) . 2_656 ?
O21 Co2 O21 81.9(2) . 2_656 ?
O14 Co2 O21 90.6(2) 1_655 2_656 ?
O9 Co2 O21 160.2(3) . 2_656 ?
N5 Co2 O10 172.2(3) . . ?
O21 Co2 O10 88.6(2) . . ?
O14 Co2 O10 97.6(3) 1_655 . ?
O9 Co2 O10 84.0(3) . . ?
O21 Co2 O10 79.3(2) 2_656 . ?
O15 Co3 N2 89.5(3) . . ?
O15 Co3 O6 90.0(2) . 2_465 ?
N2 Co3 O6 179.2(3) . 2_465 ?
O15 Co3 N6 109.6(3) . 1_455 ?
N2 Co3 N6 92.5(3) . 1_455 ?
O6 Co3 N6 87.1(3) 2_465 1_455 ?
O15 Co3 O16W 162.6(3) . . ?
N2 Co3 O16W 94.1(3) . . ?
O6 Co3 O16W 86.6(3) 2_465 . ?
N6 Co3 O16W 87.3(3) 1_455 . ?
O15 Co3 O4 77.3(2) . 2_565 ?
N2 Co3 O4 84.6(3) . 2_565 ?
O6 Co3 O4 95.9(3) 2_465 2_565 ?
N6 Co3 O4 172.6(3) 1_455 2_565 ?
O16W Co3 O4 86.1(3) . 2_565 ?
O21 Co4 N4 88.7(3) . . ?
O21 Co4 O13 90.9(2) . 2_556 ?
N4 Co4 O13 179.6(3) . 2_556 ?
O21 Co4 N3 111.1(3) . . ?
N4 Co4 N3 93.4(3) . . ?
O13 Co4 N3 86.7(3) 2_556 . ?
O21 Co4 O22W 161.4(3) . . ?
N4 Co4 O22W 94.0(3) . . ?
O13 Co4 O22W 86.4(3) 2_556 . ?
N3 Co4 O22W 87.2(3) . . ?
O21 Co4 O10 76.2(2) . 2_656 ?
N4 Co4 O10 83.8(3) . 2_656 ?
O13 Co4 O10 96.1(3) 2_556 2_656 ?
N3 Co4 O10 172.3(3) . 2_656 ?
O22W Co4 O10 85.8(3) . 2_656 ?
O20W Co5 O17W 90.4(4) . . ?
O20W Co5 O19W 90.2(4) . . ?
O17W Co5 O19W 178.8(4) . . ?
O20W Co5 O18W 171.6(5) . . ?
O17W Co5 O18W 95.9(4) . . ?
O19W Co5 O18W 83.4(4) . . ?
O20W Co5 O8 85.9(3) . 2_655 ?
O17W Co5 O8 87.8(3) . 2_655 ?
O19W Co5 O8 93.3(3) . 2_655 ?
O18W Co5 O8 99.9(4) . 2_655 ?
O20W Co5 O2 87.0(3) . . ?
O17W Co5 O2 92.2(3) . . ?
O19W Co5 O2 86.8(3) . . ?
O18W Co5 O2 87.2(4) . . ?
O8 Co5 O2 172.9(3) 2_655 . ?
O5 S1 O3 113.4(4) . . ?
O5 S1 O4 111.9(4) . . ?
O3 S1 O4 111.9(4) . . ?
O5 S1 C6 107.4(4) . . ?
O3 S1 C6 105.5(4) . . ?
O4 S1 C6 106.1(4) . . ?
O12 S2 O11 113.8(4) . . ?
O12 S2 O10 112.4(4) . . ?
O11 S2 O10 111.8(4) . . ?
O12 S2 C14 106.7(4) . . ?
O11 S2 C14 105.7(4) . . ?
O10 S2 C14 105.7(4) . . ?
C11 O1 Co1 132.7(6) . . ?
C11 O2 Co5 128.3(7) . . ?
S1 O4 Co1 134.3(4) . . ?
S1 O4 Co3 135.3(4) . 2_565 ?
Co1 O4 Co3 89.6(2) . 2_565 ?
C12 O6 Co3 131.1(6) . 2_465 ?
C12 O7 Co1 129.2(6) . 1_455 ?
C19 O8 Co5 128.5(6) . 2_655 ?
C19 O9 Co2 133.1(5) . . ?
S2 O10 Co2 135.1(4) . . ?
S2 O10 Co4 134.7(4) . 2_656 ?
Co2 O10 Co4 89.7(2) . 2_656 ?
C20 O13 Co4 130.5(6) . 2_556 ?
C20 O14 Co2 129.7(6) . 1_455 ?
Co3 O15 Co1 117.4(3) . . ?
Co3 O15 Co1 101.1(3) . 2_565 ?
Co1 O15 Co1 98.4(2) . 2_565 ?
Co3 O15 H15 112.8 . . ?
Co1 O15 H15 112.8 . . ?
Co1 O15 H15 112.8 2_565 . ?
Co3 O16W H16A 109.1 . . ?
Co3 O16W H16B 109.4 . . ?
H16A O16W H16B 109.5 . . ?
Co5 O17W H17A 109.0 . . ?
Co5 O17W H17B 109.7 . . ?
H17A O17W H17B 109.5 . . ?
Co5 O18W H18A 109.5 . . ?
Co5 O18W H18B 109.2 . . ?
H18A O18W H18B 109.5 . . ?
Co5 O19W H19A 110.8 . . ?
Co5 O19W H19B 109.9 . . ?
H19A O19W H19B 108.2 . . ?
Co5 O20W H20A 108.9 . . ?
Co5 O20W H20B 109.4 . . ?
H20A O20W H20B 109.5 . . ?
Co4 O21 Co2 117.8(3) . . ?
Co4 O21 Co2 101.0(3) . 2_656 ?
Co2 O21 Co2 98.1(2) . 2_656 ?
Co4 O21 H21 112.7 . . ?
Co2 O21 H21 112.7 . . ?
Co2 O21 H21 112.8 2_656 . ?
Co4 O22W H22A 109.3 . . ?
Co4 O22W H22B 109.2 . . ?
H22A O22W H22B 109.5 . . ?
C2 N1 N2 106.0(7) . . ?
C2 N1 Co1 133.2(6) . . ?
N2 N1 Co1 120.1(5) . . ?
C1 N2 N1 105.3(7) . . ?
C1 N2 Co3 132.1(6) . . ?
N1 N2 Co3 120.9(5) . . ?
C1 N3 C2 102.3(7) . . ?
C1 N3 Co4 125.6(6) . . ?
C2 N3 Co4 129.1(6) . . ?
C4 N4 N5 107.2(7) . . ?
C4 N4 Co4 130.7(6) . . ?
N5 N4 Co4 120.6(5) . . ?
C3 N5 N4 105.2(7) . . ?
C3 N5 Co2 132.1(6) . . ?
N4 N5 Co2 122.3(6) . . ?
C3 N6 C4 101.7(7) . . ?
C3 N6 Co3 129.4(6) . 1_655 ?
C4 N6 Co3 125.7(6) . 1_655 ?
N2 C1 N3 113.8(8) . . ?
N2 C1 H1 123.1 . . ?
N3 C1 H1 123.1 . . ?
N1 C2 N3 112.6(8) . . ?
N1 C2 H2 123.7 . . ?
N3 C2 H2 123.7 . . ?
N5 C3 N6 113.1(8) . . ?
N5 C3 H3 123.5 . . ?
N6 C3 H3 123.5 . . ?
N4 C4 N6 112.8(8) . . ?
N4 C4 H4 123.6 . . ?
N6 C4 H4 123.6 . . ?
C6 C5 C10 118.2(8) . . ?
C6 C5 C11 122.9(8) . . ?
C10 C5 C11 118.7(8) . . ?
C5 C6 C7 121.1(8) . . ?
C5 C6 S1 121.9(7) . . ?
C7 C6 S1 116.7(6) . . ?
C8 C7 C6 119.4(8) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C9 C8 C7 119.9(9) . . ?
C9 C8 C12 120.5(8) . . ?
C7 C8 C12 119.5(8) . . ?
C10 C9 C8 119.4(9) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C5 121.8(8) . . ?
C9 C10 H10 119.1 . . ?
C5 C10 H10 119.1 . . ?
O2 C11 O1 125.4(8) . . ?
O2 C11 C5 118.2(9) . . ?
O1 C11 C5 116.3(8) . . ?
O6 C12 O7 126.2(9) . . ?
O6 C12 C8 118.0(8) . . ?
O7 C12 C8 115.8(8) . . ?
C18 C13 C14 117.8(8) . . ?
C18 C13 C19 119.2(8) . . ?
C14 C13 C19 123.0(8) . . ?
C15 C14 C13 119.9(8) . . ?
C15 C14 S2 118.9(7) . . ?
C13 C14 S2 120.8(7) . . ?
C16 C15 C14 121.4(8) . . ?
C16 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
C15 C16 C17 119.2(9) . . ?
C15 C16 C20 120.3(8) . . ?
C17 C16 C20 120.5(9) . . ?
C16 C17 C18 119.6(9) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C13 C18 C17 122.1(8) . . ?
C13 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
O9 C19 O8 125.0(8) . . ?
O9 C19 C13 119.5(8) . . ?
O8 C19 C13 115.6(8) . . ?
O13 C20 O14 126.1(8) . . ?
O13 C20 C16 117.3(8) . . ?
O14 C20 C16 116.5(8) . . ?

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
O5 S1 O4 Co1 133.5(5) . . . . ?
O3 S1 O4 Co1 -97.9(6) . . . . ?
C6 S1 O4 Co1 16.7(7) . . . . ?
O5 S1 O4 Co3 -32.8(7) . . . 2_565 ?
O3 S1 O4 Co3 95.8(6) . . . 2_565 ?
C6 S1 O4 Co3 -149.6(5) . . . 2_565 ?
O12 S2 O10 Co2 -135.1(5) . . . . ?
O11 S2 O10 Co2 95.5(6) . . . . ?
C14 S2 O10 Co2 -19.1(7) . . . . ?
O12 S2 O10 Co4 34.5(7) . . . 2_656 ?
O11 S2 O10 Co4 -94.9(6) . . . 2_656 ?
C14 S2 O10 Co4 150.5(5) . . . 2_656 ?
C2 N1 N2 C1 0.7(10) . . . . ?
Co1 N1 N2 C1 172.4(6) . . . . ?
C2 N1 N2 Co3 167.4(6) . . . . ?
Co1 N1 N2 Co3 -20.9(9) . . . . ?
C4 N4 N5 C3 0.4(10) . . . . ?
Co4 N4 N5 C3 -167.1(6) . . . . ?
C4 N4 N5 Co2 -173.5(7) . . . . ?
Co4 N4 N5 Co2 19.0(10) . . . . ?
N1 N2 C1 N3 -0.2(11) . . . . ?
Co3 N2 C1 N3 -164.7(7) . . . . ?
C2 N3 C1 N2 -0.4(11) . . . . ?
Co4 N3 C1 N2 161.2(7) . . . . ?
N2 N1 C2 N3 -1.0(11) . . . . ?
Co1 N1 C2 N3 -171.1(7) . . . . ?
C1 N3 C2 N1 0.9(11) . . . . ?
Co4 N3 C2 N1 -159.7(7) . . . . ?
N4 N5 C3 N6 -0.2(11) . . . . ?
Co2 N5 C3 N6 172.8(6) . . . . ?
C4 N6 C3 N5 0.0(11) . . . . ?
Co3 N6 C3 N5 160.1(6) 1_655 . . . ?
N5 N4 C4 N6 -0.4(12) . . . . ?
Co4 N4 C4 N6 165.3(6) . . . . ?
C3 N6 C4 N4 0.3(11) . . . . ?
Co3 N6 C4 N4 -160.9(7) 1_655 . . . ?
C10 C5 C6 C7 -3.1(14) . . . . ?
C11 C5 C6 C7 172.2(9) . . . . ?
C10 C5 C6 S1 -176.1(7) . . . . ?
C11 C5 C6 S1 -0.8(13) . . . . ?
O5 S1 C6 C5 176.3(8) . . . . ?
O3 S1 C6 C5 55.1(8) . . . . ?
O4 S1 C6 C5 -63.8(8) . . . . ?
O5 S1 C6 C7 3.1(9) . . . . ?
O3 S1 C6 C7 -118.2(8) . . . . ?
O4 S1 C6 C7 123.0(7) . . . . ?
C5 C6 C7 C8 3.0(14) . . . . ?
S1 C6 C7 C8 176.3(7) . . . . ?
C6 C7 C8 C9 -0.9(14) . . . . ?
C6 C7 C8 C12 -177.6(9) . . . . ?
C7 C8 C9 C10 -1.0(15) . . . . ?
C12 C8 C9 C10 175.6(9) . . . . ?
C8 C9 C10 C5 0.9(16) . . . . ?
C6 C5 C10 C9 1.2(15) . . . . ?
C11 C5 C10 C9 -174.3(9) . . . . ?
Co5 O2 C11 O1 -27.0(13) . . . . ?
Co5 O2 C11 C5 155.8(6) . . . . ?
Co1 O1 C11 O2 160.0(7) . . . . ?
Co1 O1 C11 C5 -22.8(12) . . . . ?
C6 C5 C11 O2 -107.6(10) . . . . ?
C10 C5 C11 O2 67.6(12) . . . . ?
C6 C5 C11 O1 74.9(11) . . . . ?
C10 C5 C11 O1 -109.8(10) . . . . ?
Co3 O6 C12 O7 10.8(16) 2_465 . . . ?
Co3 O6 C12 C8 -170.6(7) 2_465 . . . ?
Co1 O7 C12 O6 -12.4(15) 1_455 . . . ?
Co1 O7 C12 C8 169.1(6) 1_455 . . . ?
C9 C8 C12 O6 -176.4(9) . . . . ?
C7 C8 C12 O6 0.3(14) . . . . ?
C9 C8 C12 O7 2.3(13) . . . . ?
C7 C8 C12 O7 179.0(9) . . . . ?
C18 C13 C14 C15 3.5(15) . . . . ?
C19 C13 C14 C15 -178.4(9) . . . . ?
C18 C13 C14 S2 177.3(8) . . . . ?
C19 C13 C14 S2 -4.7(14) . . . . ?
O12 S2 C14 C15 -0.3(10) . . . . ?
O11 S2 C14 C15 121.1(8) . . . . ?
O10 S2 C14 C15 -120.1(8) . . . . ?
O12 S2 C14 C13 -174.1(8) . . . . ?
O11 S2 C14 C13 -52.6(9) . . . . ?
O10 S2 C14 C13 66.1(9) . . . . ?
C13 C14 C15 C16 -2.0(15) . . . . ?
S2 C14 C15 C16 -175.8(8) . . . . ?
C14 C15 C16 C17 -0.1(16) . . . . ?
C14 C15 C16 C20 176.9(9) . . . . ?
C15 C16 C17 C18 0.4(16) . . . . ?
C20 C16 C17 C18 -176.5(10) . . . . ?
C14 C13 C18 C17 -3.2(16) . . . . ?
C19 C13 C18 C17 178.6(10) . . . . ?
C16 C17 C18 C13 1.3(17) . . . . ?
Co2 O9 C19 O8 -161.2(6) . . . . ?
Co2 O9 C19 C13 19.8(12) . . . . ?
Co5 O8 C19 O9 26.2(12) 2_655 . . . ?
Co5 O8 C19 C13 -154.7(6) 2_655 . . . ?
C18 C13 C19 O9 109.1(11) . . . . ?
C14 C13 C19 O9 -68.9(12) . . . . ?
C18 C13 C19 O8 -70.0(12) . . . . ?
C14 C13 C19 O8 112.0(10) . . . . ?
Co4 O13 C20 O14 -9.4(16) 2_556 . . . ?
Co4 O13 C20 C16 171.7(7) 2_556 . . . ?
Co2 O14 C20 O13 10.3(15) 1_455 . . . ?
Co2 O14 C20 C16 -170.8(6) 1_455 . . . ?
C15 C16 C20 O13 -1.1(14) . . . . ?
C17 C16 C20 O13 175.8(10) . . . . ?
C15 C16 C20 O14 179.9(9) . . . . ?
C17 C16 C20 O14 -3.3(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 O13 0.93 2.54 3.003(11) 111.1 2_556
O22W H22A O5 0.85 2.04 2.827(9) 154.5 2_565
O20W H20B O3 0.85 1.88 2.679(11) 155.0 .
O19W H19B O14 0.87 2.49 3.127(12) 131.4 2
O19W H19B O9 0.87 2.03 2.808(12) 149.2 2_655
O18W H18B O2 0.85 2.55 2.995(15) 113.6 2
O17W H17B O1 0.85 2.04 2.776(11) 144.5 .
O16W H16B O12 0.85 1.99 2.826(9) 166.6 2_556

_refine_diff_density_max         2.265
_refine_diff_density_min         -1.371
_refine_diff_density_rms         0.174

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1470955'
_audit_update_record             
;
2016-06-02 deposited with the CCDC.
2016-06-21 downloaded from the CCDC.
;
_audit_creation_date             2016-05-10
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'0.5(C40 H48 Co6 N20 O36 S4), 1.5(H2 O), 1.5(O)'
_chemical_formula_sum            'C20 H30 Co3 N10 O21 S2'
_chemical_formula_weight         987.45
_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'
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                   7.6363(11)
_cell_length_b                   14.629(2)
_cell_length_c                   15.640(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.057(2)
_cell_angle_gamma                90
_cell_volume                     1694.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4448
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   0.787
_shelx_estimated_absorpt_T_min   0.752
_exptl_absorpt_coefficient_mu    1.678
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0685 before and 0.0269 after correction.
The Ratio of minimum to maximum transmission is 0.8186.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1002
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8728
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.934
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2639
_reflns_number_total             2992
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2992
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.068
_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)+(0.0581P)²+2.5442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1039
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O11) = Uanis(O11')
3. Others
 Sof(O11')=0.75*(1-FVAR(2))
 Sof(O11)=0.75*FVAR(2)
 Fixed Sof: O10W(0.75) H10A(0.75) H10B(0.75)
4.a Riding coordinates:
 O8W(H8WA,H8WB), O9W(H9WA,H9WB), O10W(H10A,H10B), N4(H4A,H4B), N5(H5A,H5B)
4.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C5(H5), C7(H7), C8(H8)
;
_atom_sites_solution_hydrogens   mixed
_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
Co1 Co 0.5000 0.5000 0.5000 0.01348(16) Uani 1 2 d S T P . .
Co2 Co -0.04126(6) 0.50535(3) 0.21626(3) 0.01836(15) Uani 1 1 d . . . . .
S1 S 0.42247(10) 0.27927(5) 0.48420(5) 0.01790(19) Uani 1 1 d . . . . .
O1 O 0.3193(3) 0.47057(15) 0.38259(13) 0.0197(5) Uani 1 1 d . . . . .
O2 O 0.1749(3) 0.41319(15) 0.25390(13) 0.0228(5) Uani 1 1 d . . . . .
O3 O 0.8783(3) 0.07543(16) 0.36117(16) 0.0322(6) Uani 1 1 d . . . . .
O4 O 0.9103(3) 0.13390(16) 0.23750(16) 0.0314(6) Uani 1 1 d . . . . .
O5 O 0.5048(3) 0.35705(14) 0.53844(13) 0.0215(5) Uani 1 1 d . . . . .
O6 O 0.4769(3) 0.19337(15) 0.52847(15) 0.0301(6) Uani 1 1 d . . . . .
O7 O 0.2282(3) 0.28767(17) 0.45108(16) 0.0311(6) Uani 1 1 d . . . . .
O8W O -0.2714(3) 0.58847(19) 0.14741(16) 0.0385(6) Uani 1 1 d . . . . .
H8WA H -0.3659 0.5646 0.1147 0.058 Uiso 1 1 d R . . . .
H8WB H -0.2457 0.6352 0.1204 0.058 Uiso 1 1 d R . . . .
O9W O -0.1498(3) 0.41292(18) 0.11861(16) 0.0386(6) Uani 1 1 d . . . . .
H9WA H -0.0612 0.3672 0.1157 0.058 Uiso 1 1 d R . . . .
H9WB H -0.1848 0.4442 0.0631 0.058 Uiso 1 1 d R . . . .
O10W O 0.6126(5) 0.0007(2) 0.4379(3) 0.0392(10) Uani 0.75 1 d . . . . .
H10A H 0.7063 0.0101 0.4189 0.059 Uiso 0.75 1 d R . . . .
H10B H 0.6058 -0.0565 0.4461 0.059 Uiso 0.75 1 d R . . . .
O11 O 1.0681(6) 0.2376(3) 0.6478(3) 0.0357(11) Uani 0.627(6) 1 d . . . A 1
O11' O 1.105(3) 0.2079(14) 0.6034(15) 0.0357(11) Uani 0.123(6) 1 d . . . A 2
N1 N 0.7165(3) 0.48343(17) 0.43568(16) 0.0164(5) Uani 1 1 d . . . . .
N2 N 0.9363(3) 0.41856(18) 0.39067(17) 0.0212(6) Uani 1 1 d . . . . .
H2 H 1.0249 0.3827 0.3893 0.025 Uiso 1 1 calc R . . . .
N3 N 0.8576(3) 0.48025(18) 0.32429(17) 0.0190(5) Uani 1 1 d . . . . .
N4 N 0.9012(4) 0.37581(19) 0.53009(17) 0.0259(6) Uani 1 1 d . . . . .
H4A H 0.9905 0.3342 0.5424 0.031 Uiso 1 1 d R . . . .
H4B H 0.8389 0.3792 0.5720 0.031 Uiso 1 1 d R . . . .
N5 N 0.6065(4) 0.5770(2) 0.30952(18) 0.0290(7) Uani 1 1 d . . . . .
H5A H 0.6350 0.6044 0.2632 0.035 Uiso 1 1 d R . . . .
H5B H 0.5454 0.6109 0.3406 0.035 Uiso 1 1 d R . . . .
C1 C 0.8541(4) 0.42345(19) 0.45625(19) 0.0163(6) Uani 1 1 d . . . . .
C2 C 0.7263(4) 0.5166(2) 0.35512(18) 0.0171(6) Uani 1 1 d . . . . .
C3 C 0.4499(4) 0.3431(2) 0.32080(18) 0.0156(6) Uani 1 1 d . . . . .
C4 C 0.5121(4) 0.28138(19) 0.38956(18) 0.0162(6) Uani 1 1 d . . . . .
C5 C 0.6417(4) 0.2165(2) 0.3844(2) 0.0192(6) Uani 1 1 d . . . . .
H5 H 0.6831 0.1764 0.4310 0.023 Uiso 1 1 calc R . . . .
C6 C 0.7099(4) 0.2110(2) 0.3101(2) 0.0198(6) Uani 1 1 d . . . . .
C7 C 0.6487(4) 0.2718(2) 0.2408(2) 0.0216(7) Uani 1 1 d . . . . .
H7 H 0.6941 0.2689 0.1908 0.026 Uiso 1 1 calc R . . . .
C8 C 0.5195(4) 0.3369(2) 0.24656(19) 0.0201(6) Uani 1 1 d . . . . .
H8 H 0.4788 0.3772 0.1999 0.024 Uiso 1 1 calc R . . . .
C9 C 0.3058(4) 0.41473(19) 0.32054(18) 0.0148(6) Uani 1 1 d . . . . .
C10 C 0.8404(4) 0.1365(2) 0.3027(2) 0.0233(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.057(2) 3_666 ?
Co1 O1 2.057(2) . ?
Co1 O5 2.174(2) . ?
Co1 O5 2.174(2) 3_666 ?
Co1 N1 2.148(2) . ?
Co1 N1 2.148(2) 3_666 ?
Co2 O2 2.102(2) . ?
Co2 O3 2.191(2) 2_655 ?
Co2 O4 2.170(2) 2_655 ?
Co2 O8W 2.192(2) . ?
Co2 O9W 2.057(2) . ?
Co2 N3 2.054(3) 1_455 ?
Co2 C10 2.519(3) 2_655 ?
S1 O5 1.466(2) . ?
S1 O6 1.446(2) . ?
S1 O7 1.453(2) . ?
S1 C4 1.776(3) . ?
O1 C9 1.254(4) . ?
O2 C9 1.257(3) . ?
O3 Co2 2.191(2) 2_645 ?
O3 C10 1.261(4) . ?
O4 Co2 2.170(2) 2_645 ?
O4 C10 1.261(4) . ?
O8W H8WA 0.8519 . ?
O8W H8WB 0.8513 . ?
O9W H9WA 0.9600 . ?
O9W H9WB 0.9600 . ?
O10W H10A 0.8501 . ?
O10W H10B 0.8501 . ?
N1 C1 1.347(4) . ?
N1 C2 1.369(4) . ?
N2 H2 0.8600 . ?
N2 N3 1.397(4) . ?
N2 C1 1.328(4) . ?
N3 Co2 2.054(3) 1_655 ?
N3 C2 1.325(4) . ?
N4 H4A 0.8998 . ?
N4 H4B 0.9000 . ?
N4 C1 1.322(4) . ?
N5 H5A 0.8999 . ?
N5 H5B 0.9001 . ?
N5 C2 1.346(4) . ?
C3 C4 1.396(4) . ?
C3 C8 1.392(4) . ?
C3 C9 1.519(4) . ?
C4 C5 1.388(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(4) . ?
C6 C7 1.393(4) . ?
C6 C10 1.500(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.390(4) . ?
C8 H8 0.9300 . ?
C10 Co2 2.519(3) 2_645 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 180.0 3_666 . ?
O1 Co1 O5 90.47(8) 3_666 3_666 ?
O1 Co1 O5 89.53(8) 3_666 . ?
O1 Co1 O5 89.53(8) . 3_666 ?
O1 Co1 O5 90.47(8) . . ?
O1 Co1 N1 90.91(9) 3_666 . ?
O1 Co1 N1 89.09(9) 3_666 3_666 ?
O1 Co1 N1 90.91(9) . 3_666 ?
O1 Co1 N1 89.09(9) . . ?
O5 Co1 O5 180.0 . 3_666 ?
N1 Co1 O5 93.31(9) 3_666 3_666 ?
N1 Co1 O5 93.31(9) . . ?
N1 Co1 O5 86.69(9) 3_666 . ?
N1 Co1 O5 86.69(9) . 3_666 ?
N1 Co1 N1 180.0 . 3_666 ?
O2 Co2 O3 86.67(9) . 2_655 ?
O2 Co2 O4 101.27(9) . 2_655 ?
O2 Co2 O8W 167.08(9) . . ?
O2 Co2 C10 93.57(10) . 2_655 ?
O3 Co2 O8W 87.94(10) 2_655 . ?
O3 Co2 C10 30.05(10) 2_655 2_655 ?
O4 Co2 O3 60.05(9) 2_655 2_655 ?
O4 Co2 O8W 86.13(10) 2_655 . ?
O4 Co2 C10 30.04(10) 2_655 2_655 ?
O8W Co2 C10 87.60(10) . 2_655 ?
O9W Co2 O2 86.21(10) . . ?
O9W Co2 O3 94.46(10) . 2_655 ?
O9W Co2 O4 152.49(10) . 2_655 ?
O9W Co2 O8W 82.50(11) . . ?
O9W Co2 C10 124.09(11) . 2_655 ?
N3 Co2 O2 94.68(10) 1_455 . ?
N3 Co2 O3 156.33(10) 1_455 2_655 ?
N3 Co2 O4 96.65(10) 1_455 2_655 ?
N3 Co2 O8W 94.96(10) 1_455 . ?
N3 Co2 O9W 109.20(11) 1_455 . ?
N3 Co2 C10 126.46(11) 1_455 2_655 ?
O5 S1 C4 105.70(13) . . ?
O6 S1 O5 111.36(13) . . ?
O6 S1 O7 113.20(15) . . ?
O6 S1 C4 106.86(14) . . ?
O7 S1 O5 113.45(14) . . ?
O7 S1 C4 105.56(14) . . ?
C9 O1 Co1 137.63(19) . . ?
C9 O2 Co2 129.28(19) . . ?
C10 O3 Co2 89.53(18) . 2_645 ?
C10 O4 Co2 90.47(19) . 2_645 ?
S1 O5 Co1 127.62(13) . . ?
Co2 O8W H8WA 121.9 . . ?
Co2 O8W H8WB 115.8 . . ?
H8WA O8W H8WB 107.2 . . ?
Co2 O9W H9WA 109.3 . . ?
Co2 O9W H9WB 109.4 . . ?
H9WA O9W H9WB 109.5 . . ?
H10A O10W H10B 107.4 . . ?
C1 N1 Co1 127.3(2) . . ?
C1 N1 C2 103.7(2) . . ?
C2 N1 Co1 127.7(2) . . ?
N3 N2 H2 125.0 . . ?
C1 N2 H2 125.0 . . ?
C1 N2 N3 109.9(2) . . ?
N2 N3 Co2 123.16(19) . 1_655 ?
C2 N3 Co2 134.2(2) . 1_655 ?
C2 N3 N2 102.5(2) . . ?
H4A N4 H4B 112.9 . . ?
C1 N4 H4A 125.1 . . ?
C1 N4 H4B 121.8 . . ?
H5A N5 H5B 116.5 . . ?
C2 N5 H5A 117.0 . . ?
C2 N5 H5B 116.8 . . ?
N2 C1 N1 109.8(3) . . ?
N4 C1 N1 125.7(3) . . ?
N4 C1 N2 124.6(3) . . ?
N3 C2 N1 114.1(3) . . ?
N3 C2 N5 123.2(3) . . ?
N5 C2 N1 122.6(3) . . ?
C4 C3 C9 124.0(3) . . ?
C8 C3 C4 118.3(3) . . ?
C8 C3 C9 117.7(3) . . ?
C3 C4 S1 121.7(2) . . ?
C5 C4 S1 117.5(2) . . ?
C5 C4 C3 120.7(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C7 119.5(3) . . ?
C5 C6 C10 119.9(3) . . ?
C7 C6 C10 120.5(3) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(3) . . ?
C8 C7 H7 120.1 . . ?
C3 C8 H8 119.4 . . ?
C7 C8 C3 121.3(3) . . ?
C7 C8 H8 119.4 . . ?
O1 C9 O2 123.6(3) . . ?
O1 C9 C3 121.6(2) . . ?
O2 C9 C3 114.8(2) . . ?
O3 C10 Co2 60.42(16) . 2_645 ?
O3 C10 C6 119.9(3) . . ?
O4 C10 Co2 59.49(16) . 2_645 ?
O4 C10 O3 119.8(3) . . ?
O4 C10 C6 120.3(3) . . ?
C6 C10 Co2 176.0(2) . 2_645 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C9 O2 -179.4(2) . . . . ?
Co1 O1 C9 C3 0.5(4) . . . . ?
Co1 N1 C1 N2 165.58(19) . . . . ?
Co1 N1 C1 N4 -14.1(4) . . . . ?
Co1 N1 C2 N3 -166.7(2) . . . . ?
Co1 N1 C2 N5 9.9(4) . . . . ?
Co2 O2 C9 O1 7.1(4) . . . . ?
Co2 O2 C9 C3 -172.72(18) . . . . ?
Co2 O3 C10 O4 -3.5(3) 2_645 . . . ?
Co2 O3 C10 C6 175.4(3) 2_645 . . . ?
Co2 O4 C10 O3 3.5(3) 2_645 . . . ?
Co2 O4 C10 C6 -175.4(3) 2_645 . . . ?
Co2 N3 C2 N1 -174.1(2) 1_655 . . . ?
Co2 N3 C2 N5 9.4(5) 1_655 . . . ?
S1 C4 C5 C6 176.4(2) . . . . ?
O5 S1 C4 C3 -77.3(3) . . . . ?
O5 S1 C4 C5 105.5(2) . . . . ?
O6 S1 O5 Co1 171.51(15) . . . . ?
O6 S1 C4 C3 164.0(2) . . . . ?
O6 S1 C4 C5 -13.3(3) . . . . ?
O7 S1 O5 Co1 -59.38(19) . . . . ?
O7 S1 C4 C3 43.2(3) . . . . ?
O7 S1 C4 C5 -134.0(2) . . . . ?
N2 N3 C2 N1 0.5(3) . . . . ?
N2 N3 C2 N5 -176.1(3) . . . . ?
N3 N2 C1 N1 2.7(3) . . . . ?
N3 N2 C1 N4 -177.6(3) . . . . ?
C1 N1 C2 N3 1.1(3) . . . . ?
C1 N1 C2 N5 177.6(3) . . . . ?
C1 N2 N3 Co2 173.43(19) . . . 1_655 ?
C1 N2 N3 C2 -1.9(3) . . . . ?
C2 N1 C1 N2 -2.2(3) . . . . ?
C2 N1 C1 N4 178.1(3) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
C4 S1 O5 Co1 55.82(19) . . . . ?
C4 C3 C8 C7 -0.5(4) . . . . ?
C4 C3 C9 O1 53.8(4) . . . . ?
C4 C3 C9 O2 -126.3(3) . . . . ?
C4 C5 C6 C7 0.6(4) . . . . ?
C4 C5 C6 C10 -175.8(3) . . . . ?
C5 C6 C7 C8 -0.3(4) . . . . ?
C5 C6 C10 O3 4.8(4) . . . . ?
C5 C6 C10 O4 -176.3(3) . . . . ?
C6 C7 C8 C3 0.3(5) . . . . ?
C7 C6 C10 O3 -171.6(3) . . . . ?
C7 C6 C10 O4 7.3(5) . . . . ?
C8 C3 C4 S1 -176.3(2) . . . . ?
C8 C3 C4 C5 0.8(4) . . . . ?
C8 C3 C9 O1 -128.3(3) . . . . ?
C8 C3 C9 O2 51.5(4) . . . . ?
C9 C3 C4 S1 1.5(4) . . . . ?
C9 C3 C4 C5 178.7(3) . . . . ?
C9 C3 C8 C7 -178.5(3) . . . . ?
C10 C6 C7 C8 176.1(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
