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

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 840729'

_audit_update_record             
;
2014-11-28 deposited with the CCDC.
2015-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H66 Co3 N10 O24 S2'
_chemical_formula_weight         1624.20

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.066(2)
_cell_length_b                   11.397(2)
_cell_length_c                   19.555(4)
_cell_angle_alpha                74.776(9)
_cell_angle_beta                 80.442(9)
_cell_angle_gamma                85.170(9)
_cell_volume                     1708.9(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3629
_cell_measurement_theta_min      3.33
_cell_measurement_theta_max      29.36


_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             837
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6247
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'Bruker Apex-II SADABS'


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         1
_diffrn_standards_interval_count 100
_diffrn_standards_decay_%        0
_diffrn_reflns_number            22448
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.33
_diffrn_reflns_theta_max         29.36
_reflns_number_total             8207
_reflns_number_gt                6596
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX-II (2008)'
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_solution    'SHELXTL (2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?



_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0603P)²+1.0747P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8207
_refine_ls_number_parameters     475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1368
_refine_ls_wR_factor_gt          0.1211
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.37243(4) 0.35276(3) 0.232869(17) 0.02298(11) Uani 1 1 d . . .
Co2 Co -0.5000 1.0000 0.5000 0.02229(12) Uani 1 2 d S . .
N1 N 0.1726(3) 0.46273(19) 0.27708(12) 0.0267(5) Uani 1 1 d . . .
N2 N -0.3310(3) 0.8783(2) 0.44543(12) 0.0284(5) Uani 1 1 d . . .
N3 N 0.5688(3) 0.2333(2) 0.19467(12) 0.0293(5) Uani 1 1 d . . .
N4 N 1.2149(4) -0.1616(3) 0.07713(19) 0.0661(9) Uani 1 1 d . . .
N5 N 0.2498(3) 0.3971(2) 0.13908(11) 0.0273(5) Uani 1 1 d . . .
O1 O 0.4775(2) 0.32409(15) 0.32971(10) 0.0286(4) Uani 1 1 d . . .
O2 O 0.6189(3) 0.34224(18) 0.41429(11) 0.0414(5) Uani 1 1 d . . .
O3 O 0.3469(4) 0.96817(19) 0.26708(13) 0.0554(7) Uani 1 1 d . . .
O4 O 0.2375(3) 0.92279(18) 0.38232(11) 0.0395(5) Uani 1 1 d . . .
S1 S 0.64394(8) 0.55973(6) 0.20957(4) 0.02990(16) Uani 1 1 d . . .
O5 O 0.5202(2) 0.50156(17) 0.18276(10) 0.0308(4) Uani 1 1 d . . .
O6 O 0.7738(3) 0.4751(2) 0.23710(12) 0.0432(5) Uani 1 1 d . . .
O7 O 0.7002(3) 0.6686(2) 0.15697(12) 0.0473(6) Uani 1 1 d . . .
O1W O 0.2362(2) 0.19400(16) 0.27379(10) 0.0322(4) Uani 1 1 d . . .
H1W H 0.1815 0.1933 0.3157 0.048 Uiso 1 1 d R . .
H2W H 0.3041 0.1308 0.2773 0.048 Uiso 1 1 d R . .
O2W O -0.5687(2) 1.09310(16) 0.40337(10) 0.0310(4) Uani 1 1 d . . .
H3W H -0.6536 1.0606 0.3956 0.047 Uiso 1 1 d R . .
H4W H -0.5354 1.1640 0.3724 0.047 Uiso 1 1 d R . .
O3W O -0.3011(2) 1.11948(16) 0.48249(10) 0.0296(4) Uani 1 1 d . . .
H5W H -0.3323 1.1904 0.4603 0.044 Uiso 1 1 d R . .
H6W H -0.2699 1.1130 0.5246 0.044 Uiso 1 1 d R . .
O4W O -0.0131(4) 0.1044(3) 0.37832(18) 0.0902(12) Uani 1 1 d . . .
H7W H -0.1139 0.1051 0.3996 0.135 Uiso 1 1 d R . .
H8W H 0.0305 0.0327 0.3890 0.135 Uiso 1 1 d R . .
O5W O 1.5511(4) -0.2503(4) 0.02172(16) 0.0974(12) Uani 1 1 d . . .
H9W H 1.4515 -0.2452 0.0436 0.146 Uiso 1 1 d R . .
H10W H 1.6075 -0.2382 0.0521 0.146 Uiso 1 1 d R . .
C1 C 0.5381(3) 0.3858(2) 0.36495(14) 0.0274(5) Uani 1 1 d . . .
C2 C 0.4924(4) 0.5209(2) 0.35044(14) 0.0293(6) Uani 1 1 d . . .
C3 C 0.5277(3) 0.6057(2) 0.28447(14) 0.0269(5) Uani 1 1 d . . .
C4 C 0.4722(4) 0.7268(2) 0.27689(15) 0.0313(6) Uani 1 1 d . . .
H4 H 0.4978 0.7833 0.2331 0.038 Uiso 1 1 calc R . .
C5 C 0.3785(3) 0.7637(2) 0.33461(15) 0.0303(6) Uani 1 1 d . . .
C6 C 0.3467(4) 0.6796(3) 0.40032(16) 0.0361(6) Uani 1 1 d . . .
H6 H 0.2852 0.7038 0.4393 0.043 Uiso 1 1 calc R . .
C7 C 0.4060(4) 0.5601(2) 0.40827(15) 0.0363(6) Uani 1 1 d . . .
H7 H 0.3875 0.5053 0.4531 0.044 Uiso 1 1 calc R . .
C8 C 0.3160(4) 0.8947(2) 0.32652(16) 0.0358(6) Uani 1 1 d . . .
C9 C 0.0757(4) 0.4246(2) 0.34087(15) 0.0325(6) Uani 1 1 d . . .
H9 H 0.0806 0.3422 0.3641 0.039 Uiso 1 1 calc R . .
C10 C -0.0307(4) 0.5014(3) 0.37369(15) 0.0341(6) Uani 1 1 d . . .
H10 H -0.0967 0.4706 0.4176 0.041 Uiso 1 1 calc R . .
C11 C -0.0389(3) 0.6256(2) 0.34068(14) 0.0290(5) Uani 1 1 d . . .
C12 C 0.0544(3) 0.6635(2) 0.27299(15) 0.0315(6) Uani 1 1 d . . .
H12 H 0.0486 0.7448 0.2477 0.038 Uiso 1 1 calc R . .
C13 C 0.1551(3) 0.5808(2) 0.24342(15) 0.0309(6) Uani 1 1 d . . .
H13 H 0.2144 0.6081 0.1976 0.037 Uiso 1 1 calc R . .
C14 C -0.2606(4) 0.7755(3) 0.48218(16) 0.0402(7) Uani 1 1 d . . .
H14 H -0.2767 0.7593 0.5319 0.048 Uiso 1 1 calc R . .
C15 C -0.1655(4) 0.6925(3) 0.45043(16) 0.0410(7) Uani 1 1 d . . .
H15 H -0.1195 0.6225 0.4786 0.049 Uiso 1 1 calc R . .
C16 C -0.1384(3) 0.7132(2) 0.37627(15) 0.0296(6) Uani 1 1 d . . .
C17 C -0.2097(4) 0.8208(3) 0.33792(15) 0.0340(6) Uani 1 1 d . . .
H17 H -0.1951 0.8397 0.2881 0.041 Uiso 1 1 calc R . .
C18 C -0.3018(4) 0.8987(3) 0.37414(15) 0.0338(6) Uani 1 1 d . . .
H18 H -0.3468 0.9704 0.3472 0.041 Uiso 1 1 calc R . .
C19 C 0.7047(3) 0.1986(3) 0.22762(15) 0.0311(6) Uani 1 1 d . . .
H19 H 0.7142 0.2287 0.2666 0.037 Uiso 1 1 calc R . .
C20 C 0.8306(3) 0.1206(3) 0.20649(16) 0.0342(6) Uani 1 1 d . . .
H20 H 0.9216 0.0982 0.2314 0.041 Uiso 1 1 calc R . .
C21 C 0.8217(3) 0.0753(2) 0.14819(15) 0.0331(6) Uani 1 1 d . . .
C22 C 0.6800(4) 0.1105(3) 0.11426(16) 0.0387(7) Uani 1 1 d . . .
H22 H 0.6672 0.0815 0.0753 0.046 Uiso 1 1 calc R . .
C23 C 0.5592(4) 0.1884(3) 0.13892(16) 0.0376(7) Uani 1 1 d . . .
H23 H 0.4657 0.2110 0.1155 0.045 Uiso 1 1 calc R . .
C24 C 1.2456(5) -0.0715(5) 0.1031(3) 0.0751(13) Uani 1 1 d . . .
H24 H 1.3571 -0.0600 0.1055 0.090 Uiso 1 1 calc R . .
C25 C 1.1239(4) 0.0073(4) 0.1270(2) 0.0629(11) Uani 1 1 d . . .
H25 H 1.1533 0.0686 0.1455 0.075 Uiso 1 1 calc R . .
C26 C 0.9572(4) -0.0068(3) 0.12301(16) 0.0386(7) Uani 1 1 d . . .
C27 C 0.9239(4) -0.1013(3) 0.0963(2) 0.0504(8) Uani 1 1 d . . .
H27 H 0.8140 -0.1149 0.0927 0.060 Uiso 1 1 calc R . .
C28 C 1.0553(5) -0.1757(4) 0.0750(2) 0.0627(11) Uani 1 1 d . . .
H28 H 1.0298 -0.2399 0.0580 0.075 Uiso 1 1 calc R . .
C29 C 0.3101(4) 0.4679(4) 0.07611(17) 0.0525(10) Uani 1 1 d . . .
H29 H 0.4210 0.4907 0.0688 0.063 Uiso 1 1 calc R . .
C30 C 0.2170(4) 0.5096(4) 0.02079(17) 0.0585(11) Uani 1 1 d . . .
H30 H 0.2656 0.5593 -0.0224 0.070 Uiso 1 1 calc R . .
C31 C 0.0533(3) 0.4783(2) 0.02902(14) 0.0288(5) Uani 1 1 d . . .
C32 C -0.0112(4) 0.4072(3) 0.09495(17) 0.0493(9) Uani 1 1 d . . .
H32 H -0.1226 0.3848 0.1040 0.059 Uiso 1 1 calc R . .
C33 C 0.0900(4) 0.3694(3) 0.14738(17) 0.0482(8) Uani 1 1 d . . .
H33 H 0.0435 0.3213 0.1915 0.058 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
Co1 O5 2.0823(19) . ?
Co1 O1W 2.0984(19) . ?
Co1 O1 2.1384(18) . ?
Co1 N5 2.151(2) . ?
Co1 N1 2.164(2) . ?
Co1 N3 2.168(2) . ?
Co2 O2W 2.0492(18) . ?
Co2 O2W 2.0492(18) 2_476 ?
Co2 O3W 2.1178(18) 2_476 ?
Co2 O3W 2.1178(18) . ?
Co2 N2 2.213(2) 2_476 ?
Co2 N2 2.213(2) . ?
N1 C13 1.340(3) . ?
N1 C9 1.344(3) . ?
N2 C18 1.335(3) . ?
N2 C14 1.339(3) . ?
N3 C23 1.336(4) . ?
N3 C19 1.342(3) . ?
N4 C24 1.316(6) . ?
N4 C28 1.319(5) . ?
N5 C29 1.322(4) . ?
N5 C33 1.327(4) . ?
O1 C1 1.278(3) . ?
O2 C1 1.227(3) . ?
O3 C8 1.242(4) . ?
O4 C8 1.270(4) . ?
S1 O6 1.436(2) . ?
S1 O7 1.440(2) . ?
S1 O5 1.476(2) . ?
S1 C3 1.778(3) . ?
O1W H1W 0.8623 . ?
O1W H2W 0.8622 . ?
O2W H3W 0.8579 . ?
O2W H4W 0.9040 . ?
O3W H5W 0.8505 . ?
O3W H6W 0.8830 . ?
O4W H7W 0.8499 . ?
O4W H8W 0.8501 . ?
O5W H9W 0.8501 . ?
O5W H10W 0.8500 . ?
C1 C2 1.515(3) . ?
C2 C7 1.384(4) . ?
C2 C3 1.396(4) . ?
C3 C4 1.393(3) . ?
C4 C5 1.391(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(4) . ?
C5 C8 1.512(4) . ?
C6 C7 1.382(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C9 C10 1.379(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.393(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(4) . ?
C11 C16 1.474(4) . ?
C12 C13 1.373(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.378(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.392(4) . ?
C17 C18 1.374(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.377(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.383(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.393(4) . ?
C21 C26 1.485(4) . ?
C22 C23 1.376(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.382(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.384(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.377(5) . ?
C27 C28 1.380(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.379(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.369(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.375(4) . ?
C31 C31 1.494(5) 2_565 ?
C32 C33 1.375(4) . ?
C32 H32 0.9300 . ?
C33 H33 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
O5 Co1 O1W 173.46(7) . . ?
O5 Co1 O1 91.90(7) . . ?
O1W Co1 O1 91.59(7) . . ?
O5 Co1 N5 86.96(8) . . ?
O1W Co1 N5 90.15(8) . . ?
O1 Co1 N5 173.79(7) . . ?
O5 Co1 N1 93.19(8) . . ?
O1W Co1 N1 92.45(8) . . ?
O1 Co1 N1 88.03(8) . . ?
N5 Co1 N1 85.94(8) . . ?
O5 Co1 N3 89.85(8) . . ?
O1W Co1 N3 84.63(8) . . ?
O1 Co1 N3 89.85(8) . . ?
N5 Co1 N3 96.25(9) . . ?
N1 Co1 N3 176.35(8) . . ?
O2W Co2 O2W 180.00(6) . 2_476 ?
O2W Co2 O3W 90.52(7) . 2_476 ?
O2W Co2 O3W 89.48(7) 2_476 2_476 ?
O2W Co2 O3W 89.48(7) . . ?
O2W Co2 O3W 90.52(7) 2_476 . ?
O3W Co2 O3W 180.00(10) 2_476 . ?
O2W Co2 N2 90.47(8) . 2_476 ?
O2W Co2 N2 89.53(8) 2_476 2_476 ?
O3W Co2 N2 89.84(8) 2_476 2_476 ?
O3W Co2 N2 90.16(8) . 2_476 ?
O2W Co2 N2 89.53(8) . . ?
O2W Co2 N2 90.47(8) 2_476 . ?
O3W Co2 N2 90.16(8) 2_476 . ?
O3W Co2 N2 89.84(8) . . ?
N2 Co2 N2 180.000(1) 2_476 . ?
C13 N1 C9 116.6(2) . . ?
C13 N1 Co1 118.66(17) . . ?
C9 N1 Co1 124.24(18) . . ?
C18 N2 C14 116.0(2) . . ?
C18 N2 Co2 122.12(18) . . ?
C14 N2 Co2 121.76(18) . . ?
C23 N3 C19 116.9(2) . . ?
C23 N3 Co1 122.19(19) . . ?
C19 N3 Co1 120.93(18) . . ?
C24 N4 C28 116.0(3) . . ?
C29 N5 C33 116.0(2) . . ?
C29 N5 Co1 125.2(2) . . ?
C33 N5 Co1 117.74(18) . . ?
C1 O1 Co1 139.16(16) . . ?
O6 S1 O7 115.94(14) . . ?
O6 S1 O5 112.39(12) . . ?
O7 S1 O5 110.00(13) . . ?
O6 S1 C3 105.96(13) . . ?
O7 S1 C3 107.14(13) . . ?
O5 S1 C3 104.54(11) . . ?
S1 O5 Co1 130.92(12) . . ?
Co1 O1W H1W 110.2 . . ?
Co1 O1W H2W 109.9 . . ?
H1W O1W H2W 108.8 . . ?
Co2 O2W H3W 110.0 . . ?
Co2 O2W H4W 132.1 . . ?
H3W O2W H4W 117.4 . . ?
Co2 O3W H5W 109.4 . . ?
Co2 O3W H6W 107.0 . . ?
H5W O3W H6W 116.2 . . ?
H7W O4W H8W 109.5 . . ?
H9W O5W H10W 100.6 . . ?
O2 C1 O1 124.7(2) . . ?
O2 C1 C2 116.9(2) . . ?
O1 C1 C2 118.0(2) . . ?
C7 C2 C3 118.9(2) . . ?
C7 C2 C1 115.6(2) . . ?
C3 C2 C1 125.5(2) . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 S1 119.6(2) . . ?
C2 C3 S1 120.2(2) . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 119.3(2) . . ?
C6 C5 C8 120.2(3) . . ?
C4 C5 C8 120.5(2) . . ?
C7 C6 C5 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C2 120.9(3) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
O3 C8 O4 124.2(3) . . ?
O3 C8 C5 118.8(3) . . ?
O4 C8 C5 117.0(3) . . ?
N1 C9 C10 123.3(3) . . ?
N1 C9 H9 118.4 . . ?
C10 C9 H9 118.4 . . ?
C9 C10 C11 119.6(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 116.8(2) . . ?
C12 C11 C16 121.3(2) . . ?
C10 C11 C16 121.9(2) . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
N1 C13 C12 123.5(2) . . ?
N1 C13 H13 118.2 . . ?
C12 C13 H13 118.2 . . ?
N2 C14 C15 123.7(3) . . ?
N2 C14 H14 118.2 . . ?
C15 C14 H14 118.2 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 116.5(2) . . ?
C15 C16 C11 121.3(2) . . ?
C17 C16 C11 122.2(2) . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
N2 C18 C17 124.4(3) . . ?
N2 C18 H18 117.8 . . ?
C17 C18 H18 117.8 . . ?
N3 C19 C20 123.1(3) . . ?
N3 C19 H19 118.5 . . ?
C20 C19 H19 118.5 . . ?
C19 C20 C21 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 117.0(3) . . ?
C20 C21 C26 121.4(3) . . ?
C22 C21 C26 121.6(3) . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
N3 C23 C22 123.6(3) . . ?
N3 C23 H23 118.2 . . ?
C22 C23 H23 118.2 . . ?
N4 C24 C25 124.6(4) . . ?
N4 C24 H24 117.7 . . ?
C25 C24 H24 117.7 . . ?
C24 C25 C26 118.8(4) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C27 C26 C25 117.0(3) . . ?
C27 C26 C21 122.2(3) . . ?
C25 C26 C21 120.8(3) . . ?
C26 C27 C28 119.3(3) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
N4 C28 C27 124.2(4) . . ?
N4 C28 H28 117.9 . . ?
C27 C28 H28 117.9 . . ?
N5 C29 C30 123.3(3) . . ?
N5 C29 H29 118.3 . . ?
C30 C29 H29 118.3 . . ?
C31 C30 C29 120.5(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 116.5(2) . . ?
C30 C31 C31 122.6(3) . 2_565 ?
C32 C31 C31 121.0(3) . 2_565 ?
C31 C32 C33 119.5(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
N5 C33 C32 124.2(3) . . ?
N5 C33 H33 117.9 . . ?
C32 C33 H33 117.9 . . ?

_diffrn_measured_fraction_theta_max 0.873
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.089
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 894354'

_audit_update_record             
;
2014-11-28 deposited with the CCDC.
2015-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H26 Co3 N2 O20 S2'
_chemical_formula_weight         927.40

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c


loop_
_symmetry_equiv_pos_as_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                   25.2378(11)
_cell_length_b                   8.6872(4)
_cell_length_c                   18.8139(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 130.447(5)
_cell_angle_gamma                90.00
_cell_volume                     3139.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    4356
_cell_measurement_theta_min      2.12
_cell_measurement_theta_max      20.04

_exptl_crystal_description       prismatic
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1876
_exptl_absorpt_coefficient_mu    1.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6030
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_process_details   'Bruker Apex-II SADABS'


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         1
_diffrn_standards_interval_count 100
_diffrn_standards_decay_%        0
_diffrn_reflns_number            10608
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         20.04
_reflns_number_total             1468
_reflns_number_gt                1253
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX-II (2008)'
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_solution    'SHELXTL (2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?


_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0432P)²+41.5614P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1468
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1246
_refine_ls_wR_factor_gt          0.1165
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.12867(6) 0.20514(17) 0.06328(8) 0.0570(5) Uani 1 1 d . . .
Co2 Co 0.0000 0.5000 0.0000 0.0593(7) Uani 1 2 d S . .
N1 N 0.1850(4) 0.0440(9) 0.0554(5) 0.055(2) Uani 1 1 d . . .
O1 O 0.0751(3) 0.3419(8) 0.0907(4) 0.059(2) Uani 1 1 d . . .
O2 O 0.1491(4) 0.1757(9) 0.1979(5) 0.0652(19) Uani 1 1 d . . .
O3 O 0.0513(3) 0.5386(9) -0.0494(4) 0.063(2) Uani 1 1 d . . .
O4 O 0.0855(3) 0.3063(11) -0.0604(5) 0.070(2) Uani 1 1 d . . .
O5 O 0.0631(3) 0.6727(8) 0.1046(4) 0.0555(18) Uani 1 1 d . . .
O6 O 0.1476(3) 0.7949(8) 0.2553(4) 0.0588(18) Uani 1 1 d . . .
O7 O 0.1838(3) 0.5836(7) 0.2106(4) 0.0528(17) Uani 1 1 d . . .
O1W O 0.2093(4) 0.3697(9) 0.1296(5) 0.054(2) Uani 1 1 d . . .
O2W O 0.0434(6) 0.0453(16) -0.0094(8) 0.205(7) Uani 1 1 d . . .
S1 S 0.12754(11) 0.6514(3) 0.20211(15) 0.0492(7) Uani 1 1 d . . .
C1 C 0.1101(5) 0.2872(13) 0.1737(7) 0.050(3) Uani 1 1 d . . .
C2 C 0.1028(4) 0.3609(14) 0.2390(5) 0.048(3) Uani 1 1 d . . .
C3 C 0.1071(4) 0.5185(13) 0.2537(6) 0.045(2) Uani 1 1 d . . .
C4 C 0.0980(4) 0.5792(13) 0.3135(6) 0.053(3) Uani 1 1 d . . .
H4 H 0.1015 0.6849 0.3237 0.064 Uiso 1 1 calc R . .
C5 C 0.0837(4) 0.4827(15) 0.3584(6) 0.050(3) Uani 1 1 d . . .
C6 C 0.0800(4) 0.3256(16) 0.3439(6) 0.060(3) Uani 1 1 d . . .
H6 H 0.0704 0.2604 0.3735 0.072 Uiso 1 1 calc R . .
C7 C 0.0904(4) 0.2640(13) 0.2861(6) 0.052(3) Uani 1 1 d . . .
H7 H 0.0891 0.1579 0.2785 0.063 Uiso 1 1 calc R . .
C8 C 0.0722(5) 0.4481(18) -0.0793(6) 0.061(3) Uani 1 1 d . . .
C9 C 0.2011(5) 0.0687(12) 0.0006(7) 0.057(3) Uani 1 1 d . . .
H9 H 0.1936 0.1668 -0.0243 0.068 Uiso 1 1 calc R . .
C10 C 0.2272(5) -0.0383(12) -0.0204(7) 0.056(3) Uani 1 1 d . . .
H10 H 0.2385 -0.0127 -0.0572 0.067 Uiso 1 1 calc R . .
C11 C 0.2373(4) -0.1877(11) 0.0127(6) 0.047(2) Uani 1 1 d . . .
C12 C 0.2218(6) -0.2124(13) 0.0705(7) 0.070(3) Uani 1 1 d . . .
H12 H 0.2284 -0.3097 0.0957 0.084 Uiso 1 1 calc R . .
C13 C 0.1973(6) -0.0968(13) 0.0906(7) 0.068(3) Uani 1 1 d . . .
H13 H 0.1886 -0.1170 0.1309 0.082 Uiso 1 1 calc R . .
O3W O -0.0156(7) 0.0541(17) -0.1854(10) 0.203(6) Uiso 1 1 d . . .
H1W H 0.246(5) 0.359(11) 0.164(6) 0.05(4) Uiso 1 1 d . . .
H2W H 0.207(6) 0.441(13) 0.164(8) 0.10(5) Uiso 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 O4 2.021(7) . ?
Co1 N1 2.068(8) . ?
Co1 O1 2.100(6) . ?
Co1 O1W 2.109(7) . ?
Co1 O2W 2.147(8) . ?
Co1 O2 2.246(6) . ?
Co1 C1 2.511(9) . ?
Co2 O1 2.048(6) . ?
Co2 O1 2.049(6) 5_565 ?
Co2 O3 2.053(6) 5_565 ?
Co2 O3 2.053(6) . ?
Co2 O5 2.143(6) 5_565 ?
Co2 O5 2.143(6) . ?
N1 C13 1.329(12) . ?
N1 C9 1.349(11) . ?
O1 C1 1.286(10) . ?
O2 C1 1.238(11) . ?
O3 C8 1.264(13) . ?
O4 C8 1.266(13) . ?
O5 S1 1.474(6) . ?
O6 S1 1.468(7) . ?
O7 S1 1.446(6) . ?
O1W H1W 0.72(9) . ?
O1W H2W 0.92(12) . ?
S1 C3 1.786(9) . ?
C1 C2 1.500(13) . ?
C2 C3 1.387(13) . ?
C2 C7 1.396(12) . ?
C3 C4 1.390(12) . ?
C4 C5 1.395(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(14) . ?
C5 C8 1.502(14) 6_566 ?
C6 C7 1.382(13) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C5 1.502(14) 6_565 ?
C9 C10 1.338(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.390(12) . ?
C11 C11 1.487(18) 7_545 ?
C12 C13 1.357(14) . ?
C12 H12 0.9300 . ?
C13 H13 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
O4 Co1 N1 95.4(3) . . ?
O4 Co1 O1 94.9(3) . . ?
N1 Co1 O1 169.3(3) . . ?
O4 Co1 O1W 88.8(3) . . ?
N1 Co1 O1W 93.3(3) . . ?
O1 Co1 O1W 89.9(3) . . ?
O4 Co1 O2W 88.8(4) . . ?
N1 Co1 O2W 88.1(4) . . ?
O1 Co1 O2W 89.1(4) . . ?
O1W Co1 O2W 177.3(5) . . ?
O4 Co1 O2 154.9(3) . . ?
N1 Co1 O2 109.8(3) . . ?
O1 Co1 O2 60.1(2) . . ?
O1W Co1 O2 89.0(3) . . ?
O2W Co1 O2 92.7(3) . . ?
O4 Co1 C1 125.4(4) . . ?
N1 Co1 C1 139.3(4) . . ?
O1 Co1 C1 30.8(3) . . ?
O1W Co1 C1 86.8(3) . . ?
O2W Co1 C1 93.6(3) . . ?
O2 Co1 C1 29.5(3) . . ?
O1 Co2 O1 180.0(3) . 5_565 ?
O1 Co2 O3 91.6(2) . 5_565 ?
O1 Co2 O3 88.4(2) 5_565 5_565 ?
O1 Co2 O3 88.4(2) . . ?
O1 Co2 O3 91.6(2) 5_565 . ?
O3 Co2 O3 180.0(4) 5_565 . ?
O1 Co2 O5 91.8(2) . 5_565 ?
O1 Co2 O5 88.2(2) 5_565 5_565 ?
O3 Co2 O5 89.4(2) 5_565 5_565 ?
O3 Co2 O5 90.6(2) . 5_565 ?
O1 Co2 O5 88.2(2) . . ?
O1 Co2 O5 91.8(2) 5_565 . ?
O3 Co2 O5 90.6(2) 5_565 . ?
O3 Co2 O5 89.4(2) . . ?
O5 Co2 O5 180.0(3) 5_565 . ?
C13 N1 C9 116.1(8) . . ?
C13 N1 Co1 122.4(7) . . ?
C9 N1 Co1 120.7(7) . . ?
C1 O1 Co2 142.6(6) . . ?
C1 O1 Co1 92.6(6) . . ?
Co2 O1 Co1 124.7(3) . . ?
C1 O2 Co1 87.2(6) . . ?
C8 O3 Co2 131.9(8) . . ?
C8 O4 Co1 126.4(7) . . ?
S1 O5 Co2 128.1(4) . . ?
Co1 O1W H1W 129(8) . . ?
Co1 O1W H2W 113(7) . . ?
H1W O1W H2W 96(10) . . ?
O7 S1 O6 113.0(4) . . ?
O7 S1 O5 113.5(3) . . ?
O6 S1 O5 110.9(4) . . ?
O7 S1 C3 106.6(4) . . ?
O6 S1 C3 105.8(4) . . ?
O5 S1 C3 106.5(4) . . ?
O2 C1 O1 119.4(9) . . ?
O2 C1 C2 121.6(9) . . ?
O1 C1 C2 119.0(9) . . ?
O2 C1 Co1 63.3(5) . . ?
O1 C1 Co1 56.7(4) . . ?
C2 C1 Co1 170.9(7) . . ?
C3 C2 C7 119.3(8) . . ?
C3 C2 C1 123.3(8) . . ?
C7 C2 C1 117.4(10) . . ?
C2 C3 C4 120.2(9) . . ?
C2 C3 S1 122.9(7) . . ?
C4 C3 S1 116.9(9) . . ?
C3 C4 C5 120.4(10) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 119.0(9) . . ?
C6 C5 C8 121.8(10) . 6_566 ?
C4 C5 C8 119.2(12) . 6_566 ?
C5 C6 C7 121.0(9) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C2 120.1(10) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
O3 C8 O4 126.2(9) . . ?
O3 C8 C5 116.4(12) . 6_565 ?
O4 C8 C5 117.3(10) . 6_565 ?
C10 C9 N1 124.4(9) . . ?
C10 C9 H9 117.8 . . ?
N1 C9 H9 117.8 . . ?
C9 C10 C11 119.9(9) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 115.6(9) . . ?
C10 C11 C11 121.9(10) . 7_545 ?
C12 C11 C11 122.5(11) . 7_545 ?
C13 C12 C11 121.0(10) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
N1 C13 C12 122.9(9) . . ?
N1 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        20.04
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.084
####################################################################### 
# 
# 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 894355'

_audit_update_record             
;
2014-11-28 deposited with the CCDC.
2015-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H74 Co3 N8 O32 S2'
_chemical_formula_weight         1612.14

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n


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

_cell_length_a                   7.6877(3)
_cell_length_b                   24.3258(9)
_cell_length_c                   18.1655(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.1850(10)
_cell_angle_gamma                90.00
_cell_volume                     3388.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    4298
_cell_measurement_theta_min      1.40
_cell_measurement_theta_max      30.61

_exptl_crystal_description       prismatic
_exptl_crystal_colour            orange-red
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1670
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6057
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'Bruker Apex-II SADABS'

_exptl_special_details           
;
The calculated molar mass, density and absorption coefficient 
include 
eight disordered water molecules per cell which
 do not appear in 
the final files because of the  refinements
carried out with data subjected to SQUEEZE.

;

_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            53593
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         30.61
_reflns_number_total             10388
_reflns_number_gt                8622
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX-II (2008)'
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_solution    'SIR97 (Giacovazzo and co., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?


_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

In view of the presence of disordered water molecules 
which could not be  properly modelled and refined, the structure 
was subjected to SQUEEZE 
(P. v.d. Sluis and A. L. Spek, 
Acta Crystallogr., Sect A 1990, 46, 194-201). The program calculated a void
volume of 158.3  A³ and 64 electrons per unit cell, which correspond 
 to eight disordered water molecules per unit cell.
 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0316P)²+4.0480P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10388
_refine_ls_number_parameters     495
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1009
_refine_ls_wR_factor_gt          0.0967
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.44679(3) 0.242367(10) 0.019881(13) 0.01585(6) Uani 1 1 d . . .
Co2 Co 0.5000 0.5000 -0.5000 0.01513(8) Uani 1 2 d S . .
O1W O 0.6674(2) 0.19315(7) -0.00186(9) 0.0283(3) Uani 1 1 d D . .
O2W O 0.2396(2) 0.29193(6) 0.05261(9) 0.0271(3) Uani 1 1 d D . .
O3W O 0.2828(2) 0.19074(7) -0.04193(9) 0.0303(3) Uani 1 1 d D . .
O4W O 0.7755(2) 0.50181(7) -0.48673(9) 0.0252(3) Uani 1 1 d . . .
O5W O 0.4820(2) 0.57418(6) -0.44479(9) 0.0229(3) Uani 1 1 d . . .
O6W O 0.2667(3) 0.39872(7) 0.10227(11) 0.0370(4) Uani 1 1 d D . .
O7W O 0.9893(2) 0.24574(8) -0.09122(11) 0.0368(4) Uani 1 1 d D . .
N1 N 0.4357(2) 0.19076(7) 0.11447(9) 0.0230(3) Uani 1 1 d . . .
N2 N 0.4986(4) 0.02834(9) 0.43733(12) 0.0443(6) Uani 1 1 d . . .
N3 N 0.4628(2) 0.29347(7) -0.07546(9) 0.0241(3) Uani 1 1 d . . .
N4 N 0.4826(2) 0.45674(7) -0.39775(9) 0.0234(3) Uani 1 1 d . . .
O1 O 1.03540(19) 0.46974(6) 0.35927(8) 0.0234(3) Uani 1 1 d . . .
O2 O 0.86028(18) 0.41457(6) 0.41881(8) 0.0221(3) Uani 1 1 d . . .
O3 O 0.61153(18) 0.29548(6) 0.07848(8) 0.0215(3) Uani 1 1 d . . .
O4 O 0.8871(2) 0.26842(7) 0.06935(10) 0.0354(4) Uani 1 1 d . . .
O5 O 1.3152(2) 0.30447(7) 0.28440(9) 0.0317(4) Uani 1 1 d . . .
O6 O 1.33617(18) 0.40309(7) 0.26215(8) 0.0265(3) Uani 1 1 d . . .
O7 O 1.24900(18) 0.36882(6) 0.37950(7) 0.0213(3) Uani 1 1 d . . .
S1 S 1.25033(6) 0.359058(19) 0.29965(2) 0.01766(9) Uani 1 1 d . . .
C1 C 0.9403(2) 0.42898(8) 0.36290(10) 0.0174(3) Uani 1 1 d . . .
C2 C 0.9051(2) 0.39392(8) 0.29394(10) 0.0176(3) Uani 1 1 d . . .
C3 C 1.0305(2) 0.36064(7) 0.26343(10) 0.0155(3) Uani 1 1 d . . .
C4 C 0.9887(2) 0.32929(8) 0.20057(10) 0.0173(3) Uani 1 1 d . . .
H4 H 1.0751 0.3066 0.1813 0.021 Uiso 1 1 calc R . .
C5 C 0.8214(2) 0.33096(8) 0.16569(10) 0.0190(3) Uani 1 1 d . . .
C6 C 0.6968(3) 0.36407(9) 0.19565(12) 0.0271(4) Uani 1 1 d . . .
H6 H 0.5820 0.3657 0.1725 0.033 Uiso 1 1 calc R . .
C7 C 0.7380(3) 0.39473(9) 0.25892(12) 0.0267(4) Uani 1 1 d . . .
H7 H 0.6505 0.4167 0.2787 0.032 Uiso 1 1 calc R . .
C8 C 0.7712(2) 0.29567(8) 0.09897(10) 0.0197(4) Uani 1 1 d . . .
C9 C 0.4471(3) 0.21291(9) 0.18178(12) 0.0313(5) Uani 1 1 d . . .
H9 H 0.4452 0.2518 0.1859 0.038 Uiso 1 1 calc R . .
C10 C 0.4615(4) 0.18212(9) 0.24566(12) 0.0341(5) Uani 1 1 d . . .
H10 H 0.4703 0.1999 0.2924 0.041 Uiso 1 1 calc R . .
C11 C 0.4631(3) 0.12511(9) 0.24157(11) 0.0260(4) Uani 1 1 d . . .
C12 C 0.4479(4) 0.10199(9) 0.17162(12) 0.0338(5) Uani 1 1 d . . .
H12 H 0.4461 0.0632 0.1659 0.041 Uiso 1 1 calc R . .
C13 C 0.4354(4) 0.13569(9) 0.11020(12) 0.0318(5) Uani 1 1 d . . .
H13 H 0.4263 0.1191 0.0627 0.038 Uiso 1 1 calc R . .
C14 C 0.4716(8) 0.08143(14) 0.44014(17) 0.0953(19) Uani 1 1 d . . .
H14 H 0.4586 0.0981 0.4867 0.114 Uiso 1 1 calc R . .
C15 C 0.4612(7) 0.11390(12) 0.37772(16) 0.0890(17) Uani 1 1 d . . .
H15 H 0.4422 0.1523 0.3819 0.107 Uiso 1 1 calc R . .
C16 C 0.4783(3) 0.09106(9) 0.30973(12) 0.0284(4) Uani 1 1 d . . .
C17 C 0.5060(5) 0.03525(11) 0.30800(14) 0.0504(8) Uani 1 1 d . . .
H17 H 0.5187 0.0172 0.2623 0.060 Uiso 1 1 calc R . .
C18 C 0.5154(5) 0.00541(12) 0.37303(15) 0.0542(8) Uani 1 1 d . . .
H18 H 0.5347 -0.0331 0.3709 0.065 Uiso 1 1 calc R . .
C19 C 0.4619(4) 0.34862(9) -0.07052(12) 0.0341(5) Uani 1 1 d . . .
H19 H 0.4606 0.3649 -0.0230 0.041 Uiso 1 1 calc R . .
C20 C 0.4628(4) 0.38267(10) -0.13154(12) 0.0375(6) Uani 1 1 d . . .
H20 H 0.4596 0.4215 -0.1256 0.045 Uiso 1 1 calc R . .
C21 C 0.4684(3) 0.35985(9) -0.20155(11) 0.0264(4) Uani 1 1 d . . .
C22 C 0.4735(4) 0.30295(10) -0.20596(12) 0.0360(6) Uani 1 1 d . . .
H22 H 0.4796 0.2854 -0.2524 0.043 Uiso 1 1 calc R . .
C23 C 0.4695(4) 0.27193(9) -0.14266(12) 0.0327(5) Uani 1 1 d . . .
H23 H 0.4716 0.2330 -0.1472 0.039 Uiso 1 1 calc R . .
C24 C 0.5473(3) 0.47604(8) -0.33243(11) 0.0245(4) Uani 1 1 d . . .
H24 H 0.5996 0.5114 -0.3306 0.029 Uiso 1 1 calc R . .
C25 C 0.5415(3) 0.44664(9) -0.26726(11) 0.0272(4) Uani 1 1 d . . .
H25 H 0.5863 0.4623 -0.2218 0.033 Uiso 1 1 calc R . .
C26 C 0.4697(3) 0.39419(9) -0.26884(11) 0.0261(4) Uani 1 1 d . . .
C27 C 0.3995(4) 0.37516(10) -0.33654(13) 0.0401(6) Uani 1 1 d . . .
H27 H 0.3470 0.3398 -0.3402 0.048 Uiso 1 1 calc R . .
C28 C 0.4059(4) 0.40744(10) -0.39835(13) 0.0398(6) Uani 1 1 d . . .
H28 H 0.3532 0.3940 -0.4438 0.048 Uiso 1 1 calc R . .
H1W H 0.757(2) 0.2112(10) 0.0138(15) 0.040(8) Uiso 1 1 d D . .
H2W H 0.695(3) 0.1780(11) -0.0366(15) 0.025(7) Uiso 1 1 d . . .
H3W H 0.143(4) 0.2844(13) 0.0617(17) 0.042(8) Uiso 1 1 d . . .
H4W H 0.261(5) 0.3240(6) 0.0697(19) 0.065(11) Uiso 1 1 d D . .
H5W H 0.196(2) 0.2014(10) -0.0646(14) 0.051(10) Uiso 1 1 d D . .
H6W H 0.307(4) 0.1610(6) -0.0569(16) 0.053(10) Uiso 1 1 d D . .
H7W H 0.828(4) 0.4817(12) -0.5109(16) 0.034(8) Uiso 1 1 d . . .
H8W H 0.834(3) 0.5090(11) -0.4510(15) 0.026(7) Uiso 1 1 d . . .
H9W H 0.558(4) 0.5923(13) -0.4217(17) 0.044(9) Uiso 1 1 d . . .
H10W H 0.395(4) 0.5792(12) -0.4298(16) 0.036(8) Uiso 1 1 d . . .
H11W H 0.326(5) 0.4209(14) 0.084(2) 0.098(16) Uiso 1 1 d D . .
H12W H 0.290(5) 0.4000(15) 0.146(2) 0.061(11) Uiso 1 1 d . . .
H13W H 0.921(4) 0.2314(14) -0.1247(14) 0.066(11) Uiso 1 1 d D . .
H14W H 0.933(6) 0.256(2) -0.0552(18) 0.12(2) Uiso 1 1 d 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 O3 2.0517(13) . ?
Co1 O3W 2.0544(15) . ?
Co1 O2W 2.1169(16) . ?
Co1 N1 2.1347(17) . ?
Co1 O1W 2.1361(16) . ?
Co1 N3 2.1426(17) . ?
Co2 O5W 2.0741(15) . ?
Co2 O5W 2.0741(15) 3_664 ?
Co2 O4W 2.1149(15) . ?
Co2 O4W 2.1149(15) 3_664 ?
Co2 N4 2.1475(16) . ?
Co2 N4 2.1475(16) 3_664 ?
O1W H1W 0.8500(10) . ?
O1W H2W 0.77(3) . ?
O2W H3W 0.80(3) . ?
O2W H4W 0.8500(10) . ?
O3W H5W 0.8000(10) . ?
O3W H6W 0.8000(10) . ?
O4W H7W 0.79(3) . ?
O4W H8W 0.78(3) . ?
O5W H9W 0.82(3) . ?
O5W H10W 0.75(3) . ?
O6W H11W 0.8001(10) . ?
O6W H12W 0.79(4) . ?
O7W H13W 0.8500(10) . ?
O7W H14W 0.8500(10) . ?
N1 C9 1.333(3) . ?
N1 C13 1.342(3) . ?
N2 C18 1.309(4) . ?
N2 C14 1.310(4) . ?
N3 C23 1.333(3) . ?
N3 C19 1.345(3) . ?
N4 C28 1.336(3) . ?
N4 C24 1.338(3) . ?
O1 C1 1.236(2) . ?
O2 C1 1.275(2) . ?
O3 C8 1.256(2) . ?
O4 C8 1.262(2) . ?
O5 S1 1.4522(15) . ?
O6 S1 1.4534(15) . ?
O7 S1 1.4705(14) . ?
S1 C3 1.7686(18) . ?
C1 C2 1.523(2) . ?
C2 C7 1.392(3) . ?
C2 C3 1.403(2) . ?
C3 C4 1.391(2) . ?
C4 C5 1.393(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(3) . ?
C5 C8 1.512(3) . ?
C6 C7 1.387(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C9 C10 1.379(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(3) . ?
C11 C16 1.487(3) . ?
C12 C13 1.382(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.379(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.369(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(3) . ?
C17 C18 1.384(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.384(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(3) . ?
C21 C26 1.481(3) . ?
C22 C23 1.378(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.387(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(3) . ?
C27 C28 1.374(3) . ?
C27 H27 0.9500 . ?
C28 H28 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
O3 Co1 O3W 178.07(7) . . ?
O3 Co1 O2W 86.80(6) . . ?
O3W Co1 O2W 93.30(7) . . ?
O3 Co1 N1 90.70(6) . . ?
O3W Co1 N1 91.23(7) . . ?
O2W Co1 N1 91.94(7) . . ?
O3 Co1 O1W 88.89(6) . . ?
O3W Co1 O1W 91.15(7) . . ?
O2W Co1 O1W 174.14(6) . . ?
N1 Co1 O1W 84.16(7) . . ?
O3 Co1 N3 89.10(6) . . ?
O3W Co1 N3 88.97(7) . . ?
O2W Co1 N3 89.16(7) . . ?
N1 Co1 N3 178.87(7) . . ?
O1W Co1 N3 94.73(7) . . ?
O5W Co2 O5W 180.00(8) . 3_664 ?
O5W Co2 O4W 91.62(6) . . ?
O5W Co2 O4W 88.38(6) 3_664 . ?
O5W Co2 O4W 88.38(6) . 3_664 ?
O5W Co2 O4W 91.62(6) 3_664 3_664 ?
O4W Co2 O4W 180.0 . 3_664 ?
O5W Co2 N4 89.86(6) . . ?
O5W Co2 N4 90.14(6) 3_664 . ?
O4W Co2 N4 92.10(7) . . ?
O4W Co2 N4 87.90(7) 3_664 . ?
O5W Co2 N4 90.14(6) . 3_664 ?
O5W Co2 N4 89.86(6) 3_664 3_664 ?
O4W Co2 N4 87.90(7) . 3_664 ?
O4W Co2 N4 92.10(7) 3_664 3_664 ?
N4 Co2 N4 180.000(1) . 3_664 ?
Co1 O1W H1W 107(2) . . ?
Co1 O1W H2W 133(2) . . ?
H1W O1W H2W 105(3) . . ?
Co1 O2W H3W 131(2) . . ?
Co1 O2W H4W 120(2) . . ?
H3W O2W H4W 107(3) . . ?
Co1 O3W H5W 122.6(19) . . ?
Co1 O3W H6W 126.0(19) . . ?
H5W O3W H6W 108.9(6) . . ?
Co2 O4W H7W 118(2) . . ?
Co2 O4W H8W 127.3(19) . . ?
H7W O4W H8W 109(3) . . ?
Co2 O5W H9W 130(2) . . ?
Co2 O5W H10W 114(2) . . ?
H9W O5W H10W 110(3) . . ?
H11W O6W H12W 107(4) . . ?
H13W O7W H14W 110(4) . . ?
C9 N1 C13 117.14(18) . . ?
C9 N1 Co1 119.78(14) . . ?
C13 N1 Co1 122.72(14) . . ?
C18 N2 C14 118.8(2) . . ?
C23 N3 C19 117.00(18) . . ?
C23 N3 Co1 121.37(14) . . ?
C19 N3 Co1 121.60(14) . . ?
C28 N4 C24 117.23(18) . . ?
C28 N4 Co2 119.22(14) . . ?
C24 N4 Co2 123.54(14) . . ?
C8 O3 Co1 135.14(13) . . ?
O5 S1 O6 114.23(10) . . ?
O5 S1 O7 111.29(9) . . ?
O6 S1 O7 112.30(9) . . ?
O5 S1 C3 106.31(9) . . ?
O6 S1 C3 105.29(9) . . ?
O7 S1 C3 106.75(8) . . ?
O1 C1 O2 125.78(17) . . ?
O1 C1 C2 118.39(17) . . ?
O2 C1 C2 115.73(16) . . ?
C7 C2 C3 117.74(17) . . ?
C7 C2 C1 118.07(16) . . ?
C3 C2 C1 124.19(16) . . ?
C4 C3 C2 121.09(16) . . ?
C4 C3 S1 116.78(13) . . ?
C2 C3 S1 122.06(13) . . ?
C3 C4 C5 120.51(17) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 118.57(17) . . ?
C6 C5 C8 119.93(17) . . ?
C4 C5 C8 121.43(17) . . ?
C7 C6 C5 120.85(18) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C2 121.23(18) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
O3 C8 O4 125.21(18) . . ?
O3 C8 C5 115.24(17) . . ?
O4 C8 C5 119.53(17) . . ?
N1 C9 C10 123.2(2) . . ?
N1 C9 H9 118.4 . . ?
C10 C9 H9 118.4 . . ?
C9 C10 C11 119.9(2) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 116.97(19) . . ?
C12 C11 C16 122.22(19) . . ?
C10 C11 C16 120.81(19) . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
N1 C13 C12 123.1(2) . . ?
N1 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
N2 C14 C15 122.2(3) . . ?
N2 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 116.5(2) . . ?
C15 C16 C11 121.2(2) . . ?
C17 C16 C11 122.3(2) . . ?
C16 C17 C18 119.8(2) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
N2 C18 C17 122.4(3) . . ?
N2 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
N3 C19 C20 122.9(2) . . ?
N3 C19 H19 118.5 . . ?
C20 C19 H19 118.5 . . ?
C19 C20 C21 119.7(2) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 116.99(19) . . ?
C22 C21 C26 120.88(19) . . ?
C20 C21 C26 122.1(2) . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
N3 C23 C22 123.6(2) . . ?
N3 C23 H23 118.2 . . ?
C22 C23 H23 118.2 . . ?
N4 C24 C25 122.90(19) . . ?
N4 C24 H24 118.5 . . ?
C25 C24 H24 118.5 . . ?
C24 C25 C26 119.56(19) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 116.97(19) . . ?
C27 C26 C21 121.2(2) . . ?
C25 C26 C21 121.83(19) . . ?
C28 C27 C26 119.9(2) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
N4 C28 C27 123.3(2) . . ?
N4 C28 H28 118.4 . . ?
C27 C28 H28 118.4 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        30.61
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.074
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 894356'

_audit_update_record             
;
2014-11-28 deposited with the CCDC.
2015-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H26 Co N4 O14 S2'
_chemical_formula_weight         861.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4916(5)
_cell_length_b                   9.5694(5)
_cell_length_c                   10.5062(5)
_cell_angle_alpha                105.7760(10)
_cell_angle_beta                 109.8630(10)
_cell_angle_gamma                94.7100(10)
_cell_volume                     847.49(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    3256
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      31.94


_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             441
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6717
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   'Bruker Apex-II SADABS'


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13996
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         31.94
_reflns_number_total             5414
_reflns_number_gt                4702
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX-II (2008)'
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_solution    'SIR97 (Giacovazzo and co., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?


_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0562P)²+0.5162P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5414
_refine_ls_number_parameters     303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.1146
_refine_ls_wR_factor_gt          0.0956
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 0.5000 1.0000 0.01661(9) Uani 1 2 d S . .
N1 N -0.15871(16) 0.30919(15) 0.97287(16) 0.0196(3) Uani 1 1 d . . .
N2 N -0.6160(2) -0.39771(18) 0.72177(19) 0.0329(4) Uani 1 1 d . . .
O1 O -0.10384(15) 0.49684(13) 0.79193(13) 0.0238(3) Uani 1 1 d . . .
O2 O -0.1500(2) 0.45205(15) 0.56082(15) 0.0386(4) Uani 1 1 d . . .
O3 O -0.09903(19) -0.27438(14) 0.61301(16) 0.0359(3) Uani 1 1 d . . .
O4 O -0.34168(17) -0.30172(14) 0.46564(16) 0.0329(3) Uani 1 1 d . . .
O7 O 0.19577(17) 0.39396(16) 0.75586(16) 0.0342(3) Uani 1 1 d . . .
O6 O 0.26338(15) 0.18142(16) 0.83529(17) 0.0324(3) Uani 1 1 d . . .
O5 O 0.14555(14) 0.35587(13) 0.95645(13) 0.0221(2) Uani 1 1 d . . .
S1 S 0.16224(4) 0.28582(4) 0.82000(4) 0.01980(10) Uani 1 1 d . . .
C1 C -0.1274(2) 0.41168(17) 0.66887(19) 0.0215(3) Uani 1 1 d . . .
C2 C -0.14126(19) 0.24711(17) 0.64152(17) 0.0186(3) Uani 1 1 d . . .
C7 C -0.2836(2) 0.15939(18) 0.55056(19) 0.0234(3) Uani 1 1 d . . .
C6 C -0.3070(2) 0.00647(18) 0.51980(19) 0.0231(3) Uani 1 1 d . . .
C5 C -0.1879(2) -0.06035(17) 0.57821(18) 0.0201(3) Uani 1 1 d . . .
C4 C -0.04452(19) 0.02611(17) 0.66844(18) 0.0197(3) Uani 1 1 d . . .
C3 C -0.02173(18) 0.17945(16) 0.70142(17) 0.0175(3) Uani 1 1 d . . .
C8 C -0.2172(2) -0.22483(18) 0.54568(19) 0.0239(3) Uani 1 1 d . . .
C9 C -0.30812(19) 0.28663(18) 0.89552(19) 0.0218(3) Uani 1 1 d . . .
C10 C -0.40626(19) 0.15159(18) 0.84960(19) 0.0211(3) Uani 1 1 d . . .
C11 C -0.34719(18) 0.03186(17) 0.88303(17) 0.0187(3) Uani 1 1 d . . .
C12 C -0.19312(19) 0.05718(18) 0.97062(19) 0.0211(3) Uani 1 1 d . . .
C13 C -0.10426(19) 0.19631(18) 1.01350(19) 0.0211(3) Uani 1 1 d . . .
C14 C -0.44281(19) -0.11836(18) 0.82705(17) 0.0200(3) Uani 1 1 d . . .
C15 C -0.5984(2) -0.1394(2) 0.80323(19) 0.0244(3) Uani 1 1 d . . .
C16 C -0.6822(2) -0.2816(2) 0.7514(2) 0.0308(4) Uani 1 1 d . . .
C17 C -0.4686(2) -0.3825(2) 0.7391(2) 0.0327(4) Uani 1 1 d . . .
C18 C -0.3786(2) -0.24304(19) 0.7935(2) 0.0266(3) Uani 1 1 d . . .
H7 H -0.365(3) 0.205(3) 0.514(3) 0.028(6) Uiso 1 1 d . . .
H6 H -0.410(3) -0.054(3) 0.454(3) 0.034(6) Uiso 1 1 d . . .
H4 H 0.035(3) -0.018(3) 0.707(3) 0.033(6) Uiso 1 1 d . . .
H9 H -0.342(3) 0.365(3) 0.865(2) 0.026(6) Uiso 1 1 d . . .
H10 H -0.510(3) 0.144(3) 0.796(3) 0.031(6) Uiso 1 1 d . . .
H12 H -0.152(3) -0.022(3) 1.004(2) 0.023(5) Uiso 1 1 d . . .
H15 H -0.643(3) -0.060(3) 0.824(3) 0.027(6) Uiso 1 1 d . . .
H13 H 0.006(3) 0.212(3) 1.075(3) 0.034(6) Uiso 1 1 d . . .
H16 H -0.784(3) -0.298(3) 0.733(3) 0.035(7) Uiso 1 1 d . . .
H17 H -0.432(3) -0.467(3) 0.709(3) 0.042(7) Uiso 1 1 d . . .
H18 H -0.273(3) -0.239(3) 0.805(3) 0.040(7) Uiso 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 2.0606(12) . ?
Co1 O1 2.0606(12) 2_567 ?
Co1 O5 2.1023(12) . ?
Co1 O5 2.1023(12) 2_567 ?
Co1 N1 2.1582(14) 2_567 ?
Co1 N1 2.1582(14) . ?
N1 C9 1.338(2) . ?
N1 C13 1.345(2) . ?
N2 C16 1.337(3) . ?
N2 C17 1.338(3) . ?
O1 C1 1.259(2) . ?
O2 C1 1.253(2) . ?
O3 C8 1.309(2) . ?
O4 C8 1.221(2) . ?
O7 S1 1.4482(14) . ?
O6 S1 1.4441(14) . ?
O5 S1 1.4760(13) . ?
S1 C3 1.7825(17) . ?
C1 C2 1.508(2) . ?
C2 C7 1.394(2) . ?
C2 C3 1.400(2) . ?
C7 C6 1.391(2) . ?
C7 H7 0.94(2) . ?
C6 C5 1.387(2) . ?
C6 H6 1.00(3) . ?
C5 C4 1.396(2) . ?
C5 C8 1.498(2) . ?
C4 C3 1.393(2) . ?
C4 H4 0.93(3) . ?
C9 C10 1.389(2) . ?
C9 H9 0.93(2) . ?
C10 C11 1.393(2) . ?
C10 H10 0.94(3) . ?
C11 C12 1.396(2) . ?
C11 C14 1.483(2) . ?
C12 C13 1.385(2) . ?
C12 H12 0.97(2) . ?
C13 H13 1.00(3) . ?
C14 C18 1.398(2) . ?
C14 C15 1.398(2) . ?
C15 C16 1.381(2) . ?
C15 H15 0.91(2) . ?
C16 H16 0.90(3) . ?
C17 C18 1.379(2) . ?
C17 H17 0.93(3) . ?
C18 H18 0.97(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 180.000(1) . 2_567 ?
O1 Co1 O5 95.01(5) . . ?
O1 Co1 O5 84.99(5) 2_567 . ?
O1 Co1 O5 84.99(5) . 2_567 ?
O1 Co1 O5 95.01(5) 2_567 2_567 ?
O5 Co1 O5 180.00(7) . 2_567 ?
O1 Co1 N1 86.26(5) . 2_567 ?
O1 Co1 N1 93.74(5) 2_567 2_567 ?
O5 Co1 N1 92.14(5) . 2_567 ?
O5 Co1 N1 87.86(5) 2_567 2_567 ?
O1 Co1 N1 93.74(5) . . ?
O1 Co1 N1 86.26(5) 2_567 . ?
O5 Co1 N1 87.86(5) . . ?
O5 Co1 N1 92.14(5) 2_567 . ?
N1 Co1 N1 180.0 2_567 . ?
C9 N1 C13 117.42(14) . . ?
C9 N1 Co1 122.46(11) . . ?
C13 N1 Co1 119.13(11) . . ?
C16 N2 C17 122.36(16) . . ?
C1 O1 Co1 137.42(11) . . ?
S1 O5 Co1 129.41(8) . . ?
O6 S1 O7 116.03(10) . . ?
O6 S1 O5 110.78(8) . . ?
O7 S1 O5 111.94(8) . . ?
O6 S1 C3 106.12(8) . . ?
O7 S1 C3 105.63(8) . . ?
O5 S1 C3 105.47(7) . . ?
O2 C1 O1 124.66(15) . . ?
O2 C1 C2 115.21(15) . . ?
O1 C1 C2 120.00(15) . . ?
C7 C2 C3 119.19(14) . . ?
C7 C2 C1 116.59(14) . . ?
C3 C2 C1 124.22(14) . . ?
C6 C7 C2 120.54(16) . . ?
C6 C7 H7 120.2(15) . . ?
C2 C7 H7 119.2(15) . . ?
C5 C6 C7 120.12(16) . . ?
C5 C6 H6 120.8(15) . . ?
C7 C6 H6 119.1(15) . . ?
C6 C5 C4 119.90(14) . . ?
C6 C5 C8 118.98(15) . . ?
C4 C5 C8 121.11(15) . . ?
C3 C4 C5 120.01(15) . . ?
C3 C4 H4 119.7(16) . . ?
C5 C4 H4 120.3(16) . . ?
C4 C3 C2 120.23(15) . . ?
C4 C3 S1 118.49(12) . . ?
C2 C3 S1 121.28(12) . . ?
O4 C8 O3 124.79(16) . . ?
O4 C8 C5 121.67(17) . . ?
O3 C8 C5 113.52(15) . . ?
N1 C9 C10 123.37(15) . . ?
N1 C9 H9 115.8(15) . . ?
C10 C9 H9 120.5(15) . . ?
C9 C10 C11 118.97(15) . . ?
C9 C10 H10 118.5(15) . . ?
C11 C10 H10 122.6(16) . . ?
C10 C11 C12 117.74(14) . . ?
C10 C11 C14 121.73(15) . . ?
C12 C11 C14 120.52(15) . . ?
C13 C12 C11 119.20(15) . . ?
C13 C12 H12 121.4(14) . . ?
C11 C12 H12 119.4(14) . . ?
N1 C13 C12 123.03(15) . . ?
N1 C13 H13 118.6(15) . . ?
C12 C13 H13 118.3(15) . . ?
C18 C14 C15 118.44(15) . . ?
C18 C14 C11 120.00(15) . . ?
C15 C14 C11 121.54(16) . . ?
C16 C15 C14 119.27(18) . . ?
C16 C15 H15 120.8(15) . . ?
C14 C15 H15 119.9(15) . . ?
N2 C16 C15 120.30(18) . . ?
N2 C16 H16 118.8(17) . . ?
C15 C16 H16 120.8(17) . . ?
N2 C17 C18 119.80(19) . . ?
N2 C17 H17 117.9(17) . . ?
C18 C17 H17 122.2(17) . . ?
C17 C18 C14 119.80(18) . . ?
C17 C18 H18 116.2(16) . . ?
C14 C18 H18 124.0(16) . . ?

_diffrn_measured_fraction_theta_max 0.923
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.084
####################################################################### 
# 
# 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_da105
_database_code_depnum_ccdc_archive 'CCDC 901677'

_audit_update_record             
;
2014-11-28 deposited with the CCDC.
2015-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C16 H10 Co O16 S2, C20 H24 Co N4 O4, 2(C10 H9 N2), 2(H2 O)
;
_chemical_formula_sum            'C56 H56 Co2 N8 O22 S2'
_chemical_formula_weight         1375.07

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_tables_number      14

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

_cell_length_a                   10.118(5)
_cell_length_b                   13.926(5)
_cell_length_c                   19.699(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.537(5)
_cell_angle_gamma                90.000
_cell_volume                     2775.5(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4464
_cell_measurement_theta_min      3.0962
_cell_measurement_theta_max      30.7877

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1420
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_min  0.93853
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_detector_area_resol_mean 16.0774
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14555
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.22
_diffrn_reflns_theta_max         30.86
_reflns_number_total             7596
_reflns_number_gt                6120
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999) 
;
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0589P)²+2.1321P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7596
_refine_ls_number_parameters     433
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1247
_refine_ls_wR_factor_gt          0.1158
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1170(2) -0.05953(16) -0.10128(11) 0.0142(4) Uani 1 1 d . . .
C2 C 0.1785(2) -0.10400(16) -0.16346(11) 0.0131(4) Uani 1 1 d . . .
C3 C 0.2009(2) -0.20312(16) -0.16964(11) 0.0129(4) Uani 1 1 d . . .
C4 C 0.2505(2) -0.24069(16) -0.22961(11) 0.0139(4) Uani 1 1 d . . .
H4 H 0.2666 -0.3077 -0.2330 0.017 Uiso 1 1 calc R . .
C5 C 0.2768(2) -0.18120(16) -0.28494(11) 0.0129(4) Uani 1 1 d . . .
C6 C 0.2586(2) -0.08223(16) -0.27789(11) 0.0153(4) Uani 1 1 d . . .
H6 H 0.2797 -0.0406 -0.3144 0.018 Uiso 1 1 calc R . .
C7 C 0.2099(2) -0.04426(16) -0.21800(11) 0.0147(4) Uani 1 1 d . . .
H7 H 0.1979 0.0231 -0.2140 0.018 Uiso 1 1 calc R . .
C8 C 0.3216(2) -0.22572(16) -0.35153(11) 0.0147(4) Uani 1 1 d . . .
C9 C -0.2643(2) -0.45059(17) -0.09172(11) 0.0181(4) Uani 1 1 d . . .
H9 H -0.2177 -0.4676 -0.0514 0.022 Uiso 1 1 calc R . .
C10 C -0.1927(2) -0.43579(17) -0.15046(11) 0.0176(4) Uani 1 1 d . . .
H10 H -0.0992 -0.4422 -0.1497 0.021 Uiso 1 1 calc R . .
C11 C -0.2580(2) -0.41162(16) -0.21048(11) 0.0139(4) Uani 1 1 d . . .
C12 C -0.3950(2) -0.39826(17) -0.20701(11) 0.0178(4) Uani 1 1 d . . .
H12 H -0.4435 -0.3785 -0.2461 0.021 Uiso 1 1 calc R . .
C13 C -0.4591(2) -0.41402(16) -0.14625(12) 0.0172(4) Uani 1 1 d . . .
H13 H -0.5521 -0.4046 -0.1449 0.021 Uiso 1 1 calc R . .
C14 C -0.1859(2) -0.40089(15) -0.27568(11) 0.0137(4) Uani 1 1 d . . .
C15 C -0.0496(2) -0.38487(17) -0.27695(11) 0.0174(4) Uani 1 1 d . . .
H15 H 0.0002 -0.3812 -0.2359 0.021 Uiso 1 1 calc R . .
C16 C 0.0119(2) -0.37445(17) -0.33935(12) 0.0185(5) Uani 1 1 d . . .
H16 H 0.1047 -0.3640 -0.3398 0.022 Uiso 1 1 calc R . .
C17 C -0.1832(2) -0.39491(18) -0.39767(11) 0.0195(5) Uani 1 1 d . . .
H17 H -0.2300 -0.3981 -0.4396 0.023 Uiso 1 1 calc R . .
C18 C -0.2528(2) -0.40753(17) -0.33791(11) 0.0175(4) Uani 1 1 d . . .
H18 H -0.3449 -0.4205 -0.3393 0.021 Uiso 1 1 calc R . .
C19 C -0.3214(2) -0.18628(18) -0.03066(12) 0.0199(5) Uani 1 1 d . . .
H19 H -0.2737 -0.2103 0.0075 0.024 Uiso 1 1 calc R . .
C20 C -0.2671(2) -0.19180(17) -0.09453(11) 0.0174(4) Uani 1 1 d . . .
H20 H -0.1815 -0.2183 -0.1004 0.021 Uiso 1 1 calc R . .
C21 C -0.3395(2) -0.15803(16) -0.15058(11) 0.0139(4) Uani 1 1 d . . .
C22 C -0.4655(2) -0.12090(17) -0.13972(11) 0.0163(4) Uani 1 1 d . . .
H22 H -0.5179 -0.0996 -0.1770 0.020 Uiso 1 1 calc R . .
C23 C -0.5138(2) -0.11524(17) -0.07468(11) 0.0168(4) Uani 1 1 d . . .
H23 H -0.5988 -0.0886 -0.0670 0.020 Uiso 1 1 calc R . .
C24 C -0.2827(2) -0.16050(15) -0.21969(11) 0.0133(4) Uani 1 1 d . . .
C25 C -0.1474(2) -0.14829(17) -0.22846(12) 0.0186(5) Uani 1 1 d . . .
H25 H -0.0900 -0.1400 -0.1905 0.022 Uiso 1 1 calc R . .
C26 C -0.0983(2) -0.14845(18) -0.29408(12) 0.0208(5) Uani 1 1 d . . .
H26 H -0.0061 -0.1388 -0.2998 0.025 Uiso 1 1 calc R . .
C27 C -0.3030(2) -0.17398(18) -0.34037(12) 0.0215(5) Uani 1 1 d . . .
H27 H -0.3578 -0.1835 -0.3792 0.026 Uiso 1 1 calc R . .
C28 C -0.3614(2) -0.17390(18) -0.27711(12) 0.0191(5) Uani 1 1 d . . .
H28 H -0.4540 -0.1829 -0.2730 0.023 Uiso 1 1 calc R . .
O1 O 0.18686(16) -0.03795(12) -0.05039(8) 0.0178(3) Uani 1 1 d . . .
O2 O -0.00636(15) -0.04460(12) -0.10243(8) 0.0167(3) Uani 1 1 d . . .
O3 O 0.27538(17) -0.26167(13) -0.05113(9) 0.0237(4) Uani 1 1 d . . .
O4 O 0.04043(16) -0.26008(12) -0.07562(8) 0.0206(4) Uani 1 1 d . . .
O5 O 0.18097(18) -0.37925(12) -0.12853(8) 0.0214(4) Uani 1 1 d . . .
O6 O 0.37191(18) -0.30809(12) -0.34889(8) 0.0226(4) Uani 1 1 d . . .
O7 O 0.30408(19) -0.17796(13) -0.40461(8) 0.0265(4) Uani 1 1 d . . .
O8 O -0.0106(2) -0.13770(13) 0.03426(10) 0.0233(4) Uani 1 1 d . . .
H1O H -0.044(4) -0.156(2) 0.0626(19) 0.035 Uiso 1 1 d . . .
H2O H 0.010(3) -0.179(3) 0.0072(17) 0.035 Uiso 1 1 d . . .
O9 O -0.33008(17) -0.48133(13) 0.06017(9) 0.0177(3) Uani 1 1 d . . .
H3O H -0.285(3) -0.523(2) 0.0759(16) 0.027 Uiso 1 1 d . . .
H4O H -0.308(3) -0.432(2) 0.0711(16) 0.027 Uiso 1 1 d . . .
O10 O -0.44480(17) -0.63740(12) -0.02715(9) 0.0174(3) Uani 1 1 d . . .
H5O H -0.404(3) -0.664(2) -0.0006(17) 0.026 Uiso 1 1 d . . .
H6O H -0.412(3) -0.645(2) -0.0590(17) 0.026 Uiso 1 1 d . . .
O11 O -0.4880(4) -0.0799(3) -0.4678(3) 0.1120(15) Uani 1 1 d D . .
H7O H -0.441(5) -0.121(4) -0.494(4) 0.168 Uiso 1 1 d D . .
H8O H -0.570(3) -0.105(4) -0.465(4) 0.168 Uiso 1 1 d D . .
S1 S 0.17172(5) -0.28266(4) -0.10044(3) 0.01444(12) Uani 1 1 d . . .
Co1 Co 0.0000 0.0000 0.0000 0.01351(10) Uani 1 2 d S . .
Co2 Co -0.5000 -0.5000 0.0000 0.01227(10) Uani 1 2 d S . .
N1 N -0.39663(18) -0.44198(14) -0.08903(9) 0.0156(4) Uani 1 1 d . . .
N2 N -0.0526(2) -0.37839(14) -0.39862(10) 0.0177(4) Uani 1 1 d . . .
N3 N -0.44068(19) -0.14733(14) -0.02231(10) 0.0180(4) Uani 1 1 d . . .
H3 H -0.4724 -0.1426 0.0190 0.022 Uiso 1 1 calc R . .
N4 N -0.1730(2) -0.16130(14) -0.34958(10) 0.0192(4) 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
C1 O1 1.257(3) . ?
C1 O2 1.266(3) . ?
C1 C2 1.512(3) . ?
C1 Co1 2.473(2) . ?
C2 C7 1.398(3) . ?
C2 C3 1.404(3) . ?
C3 C4 1.390(3) . ?
C3 S1 1.783(2) . ?
C4 C5 1.397(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(3) . ?
C5 C8 1.524(3) . ?
C6 C7 1.387(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 O7 1.250(3) . ?
C8 O6 1.256(3) . ?
C9 N1 1.345(3) . ?
C9 C10 1.387(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.401(3) . ?
C11 C14 1.490(3) . ?
C12 C13 1.385(3) . ?
C12 H12 0.9500 . ?
C13 N1 1.345(3) . ?
C13 H13 0.9500 . ?
C14 C18 1.397(3) . ?
C14 C15 1.398(3) . ?
C15 C16 1.391(3) . ?
C15 H15 0.9500 . ?
C16 N2 1.333(3) . ?
C16 H16 0.9500 . ?
C17 N2 1.342(3) . ?
C17 C18 1.389(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 N3 1.335(3) . ?
C19 C20 1.380(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.401(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(3) . ?
C21 C24 1.483(3) . ?
C22 C23 1.378(3) . ?
C22 H22 0.9500 . ?
C23 N3 1.340(3) . ?
C23 H23 0.9500 . ?
C24 C28 1.390(3) . ?
C24 C25 1.391(3) . ?
C25 C26 1.389(3) . ?
C25 H25 0.9500 . ?
C26 N4 1.335(3) . ?
C26 H26 0.9500 . ?
C27 N4 1.341(3) . ?
C27 C28 1.384(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
O1 Co1 2.2079(18) . ?
O2 Co1 2.1116(16) . ?
O3 S1 1.4524(18) . ?
O4 S1 1.4542(17) . ?
O5 S1 1.4579(18) . ?
O8 Co1 2.0360(19) . ?
O8 H1O 0.70(4) . ?
O8 H2O 0.81(4) . ?
O9 Co2 2.0953(18) . ?
O9 H3O 0.80(3) . ?
O9 H4O 0.76(3) . ?
O10 Co2 2.0652(18) . ?
O10 H5O 0.76(3) . ?
O10 H6O 0.72(3) . ?
O11 H7O 0.903(10) . ?
O11 H8O 0.903(10) . ?
Co1 O8 2.0360(19) 3 ?
Co1 O2 2.1116(16) 3 ?
Co1 O1 2.2079(18) 3 ?
Co1 C1 2.473(2) 3 ?
Co2 O10 2.0652(18) 3_445 ?
Co2 O9 2.0953(18) 3_445 ?
Co2 N1 2.2039(19) . ?
Co2 N1 2.2039(19) 3_445 ?
N3 H3 0.8800 . ?

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 C1 O2 121.5(2) . . ?
O1 C1 C2 120.78(19) . . ?
O2 C1 C2 117.76(19) . . ?
O1 C1 Co1 63.03(11) . . ?
O2 C1 Co1 58.65(11) . . ?
C2 C1 Co1 174.23(16) . . ?
C7 C2 C3 118.69(19) . . ?
C7 C2 C1 118.51(19) . . ?
C3 C2 C1 122.76(19) . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 S1 118.66(17) . . ?
C2 C3 S1 121.07(16) . . ?
C3 C4 C5 120.9(2) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 118.8(2) . . ?
C4 C5 C8 119.40(19) . . ?
C6 C5 C8 121.8(2) . . ?
C7 C6 C5 120.6(2) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C2 120.8(2) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
O7 C8 O6 125.1(2) . . ?
O7 C8 C5 117.5(2) . . ?
O6 C8 C5 117.4(2) . . ?
N1 C9 C10 123.2(2) . . ?
N1 C9 H9 118.4 . . ?
C10 C9 H9 118.4 . . ?
C9 C10 C11 119.9(2) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 116.94(19) . . ?
C10 C11 C14 121.7(2) . . ?
C12 C11 C14 121.4(2) . . ?
C13 C12 C11 119.6(2) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
N1 C13 C12 123.4(2) . . ?
N1 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C18 C14 C15 117.67(19) . . ?
C18 C14 C11 120.85(19) . . ?
C15 C14 C11 121.5(2) . . ?
C16 C15 C14 118.8(2) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
N2 C16 C15 123.4(2) . . ?
N2 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
N2 C17 C18 122.7(2) . . ?
N2 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C17 C18 C14 119.4(2) . . ?
C17 C18 H18 120.3 . . ?
C14 C18 H18 120.3 . . ?
N3 C19 C20 120.2(2) . . ?
N3 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 119.4(2) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 118.4(2) . . ?
C22 C21 C24 120.8(2) . . ?
C20 C21 C24 120.76(19) . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
N3 C23 C22 119.9(2) . . ?
N3 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C28 C24 C25 118.2(2) . . ?
C28 C24 C21 121.73(19) . . ?
C25 C24 C21 120.1(2) . . ?
C26 C25 C24 118.4(2) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
N4 C26 C25 123.9(2) . . ?
N4 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
N4 C27 C28 123.3(2) . . ?
N4 C27 H27 118.4 . . ?
C28 C27 H27 118.4 . . ?
C27 C28 C24 119.1(2) . . ?
C27 C28 H28 120.4 . . ?
C24 C28 H28 120.4 . . ?
C1 O1 Co1 86.47(13) . . ?
C1 O2 Co1 90.57(13) . . ?
Co1 O8 H1O 129(3) . . ?
Co1 O8 H2O 116(2) . . ?
H1O O8 H2O 113(4) . . ?
Co2 O9 H3O 126(2) . . ?
Co2 O9 H4O 121(2) . . ?
H3O O9 H4O 113(3) . . ?
Co2 O10 H5O 115(2) . . ?
Co2 O10 H6O 119(3) . . ?
H5O O10 H6O 106(3) . . ?
H7O O11 H8O 106(5) . . ?
O3 S1 O4 112.82(11) . . ?
O3 S1 O5 113.02(11) . . ?
O4 S1 O5 112.91(10) . . ?
O3 S1 C3 105.20(10) . . ?
O4 S1 C3 106.33(10) . . ?
O5 S1 C3 105.73(10) . . ?
O8 Co1 O8 180.00(16) 3 . ?
O8 Co1 O2 92.21(7) 3 3 ?
O8 Co1 O2 87.79(7) . 3 ?
O8 Co1 O2 87.79(7) 3 . ?
O8 Co1 O2 92.21(7) . . ?
O2 Co1 O2 180.00(12) 3 . ?
O8 Co1 O1 88.36(7) 3 3 ?
O8 Co1 O1 91.64(7) . 3 ?
O2 Co1 O1 61.22(6) 3 3 ?
O2 Co1 O1 118.78(6) . 3 ?
O8 Co1 O1 91.64(7) 3 . ?
O8 Co1 O1 88.36(7) . . ?
O2 Co1 O1 118.78(6) 3 . ?
O2 Co1 O1 61.22(6) . . ?
O1 Co1 O1 180.00(11) 3 . ?
O8 Co1 C1 88.78(7) 3 3 ?
O8 Co1 C1 91.22(7) . 3 ?
O2 Co1 C1 30.79(7) 3 3 ?
O2 Co1 C1 149.21(7) . 3 ?
O1 Co1 C1 30.50(6) 3 3 ?
O1 Co1 C1 149.50(6) . 3 ?
O8 Co1 C1 91.22(7) 3 . ?
O8 Co1 C1 88.78(7) . . ?
O2 Co1 C1 149.21(7) 3 . ?
O2 Co1 C1 30.79(7) . . ?
O1 Co1 C1 149.50(6) 3 . ?
O1 Co1 C1 30.50(6) . . ?
C1 Co1 C1 180.00(10) 3 . ?
O10 Co2 O10 180.00(9) 3_445 . ?
O10 Co2 O9 92.24(7) 3_445 3_445 ?
O10 Co2 O9 87.76(7) . 3_445 ?
O10 Co2 O9 87.76(7) 3_445 . ?
O10 Co2 O9 92.24(7) . . ?
O9 Co2 O9 180.0 3_445 . ?
O10 Co2 N1 89.88(7) 3_445 . ?
O10 Co2 N1 90.12(7) . . ?
O9 Co2 N1 89.33(7) 3_445 . ?
O9 Co2 N1 90.67(7) . . ?
O10 Co2 N1 90.12(7) 3_445 3_445 ?
O10 Co2 N1 89.88(7) . 3_445 ?
O9 Co2 N1 90.67(7) 3_445 3_445 ?
O9 Co2 N1 89.33(7) . 3_445 ?
N1 Co2 N1 180.00(11) . 3_445 ?
C13 N1 C9 116.94(19) . . ?
C13 N1 Co2 123.38(15) . . ?
C9 N1 Co2 118.58(15) . . ?
C16 N2 C17 117.97(19) . . ?
C19 N3 C23 122.3(2) . . ?
C19 N3 H3 118.9 . . ?
C23 N3 H3 118.9 . . ?
C26 N4 C27 117.1(2) . . ?

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













O1 C1 C2 C7 -97.3(3) . . . . ?
O2 C1 C2 C7 82.5(3) . . . . ?
O1 C1 C2 C3 85.0(3) . . . . ?
O2 C1 C2 C3 -95.3(3) . . . . ?
C7 C2 C3 C4 -1.6(3) . . . . ?
C1 C2 C3 C4 176.2(2) . . . . ?
C7 C2 C3 S1 176.49(16) . . . . ?
C1 C2 C3 S1 -5.8(3) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
S1 C3 C4 C5 -179.09(16) . . . . ?
C3 C4 C5 C6 3.1(3) . . . . ?
C3 C4 C5 C8 -175.63(19) . . . . ?
C4 C5 C6 C7 -2.7(3) . . . . ?
C8 C5 C6 C7 176.0(2) . . . . ?
C5 C6 C7 C2 0.2(3) . . . . ?
C3 C2 C7 C6 2.0(3) . . . . ?
C1 C2 C7 C6 -175.8(2) . . . . ?
C4 C5 C8 O7 157.7(2) . . . . ?
C6 C5 C8 O7 -21.0(3) . . . . ?
C4 C5 C8 O6 -21.5(3) . . . . ?
C6 C5 C8 O6 159.7(2) . . . . ?
N1 C9 C10 C11 -0.6(4) . . . . ?
C9 C10 C11 C12 3.4(3) . . . . ?
C9 C10 C11 C14 -176.2(2) . . . . ?
C10 C11 C12 C13 -3.2(3) . . . . ?
C14 C11 C12 C13 176.5(2) . . . . ?
C11 C12 C13 N1 0.0(4) . . . . ?
C10 C11 C14 C18 159.2(2) . . . . ?
C12 C11 C14 C18 -20.5(3) . . . . ?
C10 C11 C14 C15 -20.2(3) . . . . ?
C12 C11 C14 C15 160.2(2) . . . . ?
C18 C14 C15 C16 1.3(3) . . . . ?
C11 C14 C15 C16 -179.3(2) . . . . ?
C14 C15 C16 N2 0.4(4) . . . . ?
N2 C17 C18 C14 1.4(4) . . . . ?
C15 C14 C18 C17 -2.1(3) . . . . ?
C11 C14 C18 C17 178.5(2) . . . . ?
N3 C19 C20 C21 -1.3(4) . . . . ?
C19 C20 C21 C22 -0.8(3) . . . . ?
C19 C20 C21 C24 178.3(2) . . . . ?
C20 C21 C22 C23 2.2(3) . . . . ?
C24 C21 C22 C23 -177.0(2) . . . . ?
C21 C22 C23 N3 -1.4(3) . . . . ?
C22 C21 C24 C28 -33.0(3) . . . . ?
C20 C21 C24 C28 147.9(2) . . . . ?
C22 C21 C24 C25 146.4(2) . . . . ?
C20 C21 C24 C25 -32.8(3) . . . . ?
C28 C24 C25 C26 1.1(3) . . . . ?
C21 C24 C25 C26 -178.3(2) . . . . ?
C24 C25 C26 N4 -1.2(4) . . . . ?
N4 C27 C28 C24 -0.3(4) . . . . ?
C25 C24 C28 C27 -0.4(3) . . . . ?
C21 C24 C28 C27 178.9(2) . . . . ?
O2 C1 O1 Co1 5.2(2) . . . . ?
C2 C1 O1 Co1 -175.04(19) . . . . ?
O1 C1 O2 Co1 -5.4(2) . . . . ?
C2 C1 O2 Co1 174.81(17) . . . . ?
C4 C3 S1 O3 107.50(18) . . . . ?
C2 C3 S1 O3 -70.60(19) . . . . ?
C4 C3 S1 O4 -132.60(17) . . . . ?
C2 C3 S1 O4 49.3(2) . . . . ?
C4 C3 S1 O5 -12.3(2) . . . . ?
C2 C3 S1 O5 169.56(17) . . . . ?
C1 O2 Co1 O8 96.11(14) . . . 3 ?
C1 O2 Co1 O8 -83.89(14) . . . . ?
C1 O2 Co1 O1 -176.98(12) . . . 3 ?
C1 O2 Co1 O1 3.02(12) . . . . ?
C1 O2 Co1 C1 180.0 . . . 3 ?
C1 O1 Co1 O8 -89.62(14) . . . 3 ?
C1 O1 Co1 O8 90.38(14) . . . . ?
C1 O1 Co1 O2 176.96(12) . . . 3 ?
C1 O1 Co1 O2 -3.04(12) . . . . ?
C1 O1 Co1 C1 180.0 . . . 3 ?
O1 C1 Co1 O8 91.16(14) . . . 3 ?
O2 C1 Co1 O8 -83.63(14) . . . 3 ?
O1 C1 Co1 O8 -88.84(14) . . . . ?
O2 C1 Co1 O8 96.37(14) . . . . ?
O1 C1 Co1 O2 -5.2(2) . . . 3 ?
O2 C1 Co1 O2 180.0 . . . 3 ?
O1 C1 Co1 O2 174.8(2) . . . . ?
O1 C1 Co1 O1 180.0 . . . 3 ?
O2 C1 Co1 O1 5.2(2) . . . 3 ?
O2 C1 Co1 O1 -174.8(2) . . . . ?
C12 C13 N1 C9 2.9(3) . . . . ?
C12 C13 N1 Co2 -164.91(18) . . . . ?
C10 C9 N1 C13 -2.6(3) . . . . ?
C10 C9 N1 Co2 165.80(19) . . . . ?
O10 Co2 N1 C13 -77.82(18) 3_445 . . . ?
O10 Co2 N1 C13 102.18(18) . . . . ?
O9 Co2 N1 C13 14.42(18) 3_445 . . . ?
O9 Co2 N1 C13 -165.58(18) . . . . ?
O10 Co2 N1 C9 114.59(17) 3_445 . . . ?
O10 Co2 N1 C9 -65.41(17) . . . . ?
O9 Co2 N1 C9 -153.18(18) 3_445 . . . ?
O9 Co2 N1 C9 26.82(18) . . . . ?
C15 C16 N2 C17 -1.2(4) . . . . ?
C18 C17 N2 C16 0.3(4) . . . . ?
C20 C19 N3 C23 2.2(4) . . . . ?
C22 C23 N3 C19 -0.8(3) . . . . ?
C25 C26 N4 C27 0.5(4) . . . . ?
C28 C27 N4 C26 0.2(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 H1O O6 0.70(4) 2.01(4) 2.708(2) 172(4) 4_556
O8 H2O O4 0.81(4) 2.01(4) 2.807(3) 167(3) .
O9 H3O O5 0.80(3) 2.00(3) 2.797(3) 172(3) 3_545
O9 H3O S1 0.80(3) 2.98(3) 3.738(2) 160(3) 3_545
O9 H4O O7 0.76(3) 1.96(3) 2.688(3) 162(3) 4_556
O10 H5O O3 0.76(3) 1.94(3) 2.691(2) 168(3) 3_545
O10 H6O N4 0.72(3) 2.02(3) 2.736(3) 177(4) 2_444
O11 H7O S1 0.903(10) 2.75(2) 3.630(5) 165(7) 4
O11 H7O O4 0.903(10) 2.32(4) 3.093(5) 143(6) 4
O11 H8O O7 0.903(10) 2.03(5) 2.809(5) 144(7) 1_455
N3 H3 N2 0.88 1.84 2.720(3) 173.1 4_556

_diffrn_measured_fraction_theta_max 0.868
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.091
