# 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. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1495793'
_audit_update_record             
;
2016-07-25 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H32 Co N O7 S'
_chemical_formula_sum            'C32 H32 Co N O7 S'
_chemical_formula_weight         633.58

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   '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                   15.6669(14)
_cell_length_b                   20.3997(18)
_cell_length_c                   21.230(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.255(2)
_cell_angle_gamma                90.00
_cell_volume                     6405.5(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3269
_cell_measurement_theta_min      2.200
_cell_measurement_theta_max      21.495

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2640
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 Smart CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17777
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5640
_reflns_number_gt                4088
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0996P)²+6.9001P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5640
_refine_ls_number_parameters     350
_refine_ls_number_restraints     573
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1839
_refine_ls_wR_factor_gt          0.1712
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.208
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001

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 0.8508(4) 0.8667(3) 0.1681(3) 0.0760(16) Uani 1 1 d U . .
H1 H 0.8343 0.8952 0.1319 0.091 Uiso 1 1 calc R A 1
C2 C 0.8758(5) 0.8928(3) 0.2318(3) 0.0820(16) Uani 1 1 d U F .
H2 H 0.8755 0.9380 0.2374 0.098 Uiso 1 1 calc R . .
C3 C 0.9010(3) 0.8529(2) 0.2863(2) 0.0546(11) Uani 1 1 d U . .
C4 C 0.8989(4) 0.7880(3) 0.2745(3) 0.0678(13) Uani 1 1 d U F .
H4 H 0.9148 0.7584 0.3098 0.081 Uiso 1 1 calc R . .
C5 C 0.8732(4) 0.7661(3) 0.2101(3) 0.0688(14) Uani 1 1 d U . .
H5 H 0.8723 0.7210 0.2035 0.083 Uiso 1 1 calc R B 1
C6 C 0.9331(4) 0.8791(3) 0.3550(3) 0.0592(12) Uani 1 1 d U F .
H6 H 0.9473 0.8490 0.3898 0.071 Uiso 1 1 calc R . .
C7 C 0.9429(4) 0.9403(3) 0.3708(3) 0.0653(13) Uani 1 1 d U . .
H7 H 0.9287 0.9697 0.3353 0.078 Uiso 1 1 calc R F .
C8 C 0.9736(4) 0.9692(3) 0.4372(3) 0.0613(13) Uani 1 1 d U . .
C9 C 1.0001(4) 0.9328(3) 0.4957(3) 0.0658(13) Uani 1 1 d U . .
H9 H 1.0007 0.8873 0.4929 0.079 Uiso 1 1 calc R F .
C10 C 1.0254(4) 0.9619(3) 0.5578(3) 0.0699(14) Uani 1 1 d U . .
C11 C 1.0564(7) 0.8623(4) 0.6190(4) 0.117(2) Uani 1 1 d U . .
H11A H 1.0997 0.8482 0.5980 0.141 Uiso 1 1 calc R C 1
H11B H 0.9985 0.8425 0.5953 0.141 Uiso 1 1 calc R C 1
C12 C 1.0879(10) 0.8409(5) 0.6919(6) 0.173(3) Uani 1 1 d U G .
H12A H 1.0403 0.8511 0.7102 0.208 Uiso 1 1 calc R . .
H12B H 1.0952 0.7937 0.6934 0.208 Uiso 1 1 calc R . .
C13 C 1.1652(12) 0.8678(8) 0.7319(8) 0.2558(18) Uani 1 1 d U . .
H13A H 1.1602 0.9151 0.7279 0.307 Uiso 1 1 calc R G .
H13B H 1.2143 0.8543 0.7164 0.307 Uiso 1 1 calc R . .
C14 C 1.1890(10) 0.8496(8) 0.8045(9) 0.2558(18) Uani 1 1 d DU E .
H14A H 1.1440 0.8672 0.8221 0.307 Uiso 1 1 calc R D 1
H14B H 1.1894 0.8022 0.8089 0.307 Uiso 1 1 calc R D 1
C15 C 1.2774(10) 0.8757(7) 0.8419(8) 0.2558(18) Uani 1 1 d DU E 1
H15A H 1.2932 0.8567 0.8862 0.307 Uiso 1 1 calc R E 1
H15B H 1.3192 0.8572 0.8217 0.307 Uiso 1 1 calc RD E 1
C16 C 1.2995(10) 0.9442(7) 0.8517(8) 0.2558(18) Uani 1 1 d DU E 1
H16A H 1.2680 0.9661 0.8781 0.307 Uiso 1 1 calc R E 1
H16B H 1.2897 0.9675 0.8100 0.307 Uiso 1 1 calc R E 1
C17 C 1.4004(9) 0.9332(7) 0.8905(8) 0.2558(18) Uani 1 1 d DU E 1
H17A H 1.4105 0.9093 0.9318 0.307 Uiso 1 1 calc R E 1
H17B H 1.4325 0.9125 0.8638 0.307 Uiso 1 1 calc R E 1
C18 C 1.4198(11) 1.0022(7) 0.9008(8) 0.2558(18) Uani 1 1 d DU E 1
H18A H 1.4415 1.0185 0.8664 0.384 Uiso 1 1 calc R E 1
H18B H 1.4652 1.0087 0.9436 0.384 Uiso 1 1 calc R E 1
H18C H 1.3657 1.0252 0.8992 0.384 Uiso 1 1 calc R E 1
C19 C 0.5927(3) 0.7708(2) 0.0152(3) 0.0495(11) Uani 1 1 d U . 1
C20 C 0.5231(3) 0.7904(2) 0.0454(2) 0.0439(10) Uani 1 1 d U . 1
C21 C 0.5478(3) 0.8171(2) 0.1085(3) 0.0526(11) Uani 1 1 d U . 1
H21 H 0.6088 0.8236 0.1322 0.063 Uiso 1 1 calc R . 1
C22 C 0.4839(3) 0.8345(2) 0.1374(3) 0.0532(11) Uani 1 1 d U . 1
H22 H 0.5012 0.8521 0.1801 0.064 Uiso 1 1 calc R . 1
C23 C 0.3939(3) 0.8252(2) 0.1012(2) 0.0463(10) Uani 1 1 d U . 1
C24 C 0.3675(3) 0.7994(2) 0.0377(3) 0.0515(11) Uani 1 1 d U . 1
H24 H 0.3064 0.7938 0.0139 0.062 Uiso 1 1 calc R . 1
C25 C 0.4324(3) 0.7819(2) 0.0092(3) 0.0502(11) Uani 1 1 d U . 1
H25 H 0.4150 0.7646 -0.0337 0.060 Uiso 1 1 calc R . 1
C26 C 0.2907(3) 0.9320(2) 0.1102(2) 0.0489(10) Uani 1 1 d U . 1
C27 C 0.3323(4) 0.9812(2) 0.1534(3) 0.0643(13) Uani 1 1 d U . 1
H27 H 0.3679 0.9714 0.1969 0.077 Uiso 1 1 calc R . 1
C28 C 0.3206(4) 1.0454(3) 0.1317(3) 0.0644(13) Uani 1 1 d U . 1
H28 H 0.3488 1.0787 0.1611 0.077 Uiso 1 1 calc R . 1
C29 C 0.2684(3) 1.0611(2) 0.0678(2) 0.0457(10) Uani 1 1 d U . 1
C30 C 0.2253(3) 1.0112(2) 0.0252(3) 0.0573(12) Uani 1 1 d U . 1
H30 H 0.1886 1.0211 -0.0180 0.069 Uiso 1 1 calc R . 1
C31 C 0.2366(3) 0.9465(2) 0.0465(3) 0.0579(12) Uani 1 1 d U . 1
H31 H 0.2075 0.9131 0.0176 0.070 Uiso 1 1 calc R . 1
C32 C 0.2577(3) 1.1313(2) 0.0441(2) 0.0474(10) Uani 1 1 d U . 1
Co1 Co 0.81470(4) 0.76921(3) 0.06100(3) 0.0415(2) Uani 1 1 d . . 1
N1 N 0.8494(2) 0.80382(18) 0.15658(18) 0.0457(9) Uani 1 1 d . F 1
O1 O 1.0487(4) 0.9298(2) 0.6161(2) 0.1018(16) Uani 1 1 d . G 1
O2 O 0.6743(2) 0.77785(16) 0.0502(2) 0.0624(10) Uani 1 1 d . . 1
O3 O 0.5679(2) 0.74741(18) -0.04279(19) 0.0624(9) Uani 1 1 d . . 1
O4 O 0.3473(3) 0.84737(19) 0.2068(2) 0.0739(11) Uani 1 1 d . . 1
O5 O 0.2292(2) 0.81234(17) 0.1018(2) 0.0724(11) Uani 1 1 d . . 1
O6 O 0.3038(2) 1.17372(15) 0.08394(16) 0.0526(8) Uani 1 1 d . . 1
O7 O 0.2045(2) 1.14201(15) -0.01397(16) 0.0507(8) Uani 1 1 d . . 1
S1 S 0.30995(9) 0.84915(6) 0.13569(7) 0.0555(4) Uani 1 1 d . . 1


_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 N1 1.305(6) . ?
C1 C2 1.385(7) . ?
C2 C3 1.363(8) . ?
C3 C4 1.346(7) . ?
C3 C6 1.478(6) . ?
C4 C5 1.367(7) . ?
C5 N1 1.321(7) . ?
C6 C7 1.289(7) . ?
C7 C8 1.457(7) . ?
C8 C9 1.386(8) . ?
C8 C10 1.411(8) 5_776 ?
C9 C10 1.379(7) . ?
C10 O1 1.339(7) . ?
C10 C8 1.411(8) 5_776 ?
C11 O1 1.382(8) . ?
C11 C12 1.526(12) . ?
C12 C13 1.346(15) . ?
C13 C14 1.507(19) . ?
C14 C15 1.452(9) . ?
C15 C16 1.440(10) . ?
C16 C17 1.539(10) . ?
C17 C18 1.441(9) . ?
C19 O3 1.257(6) . ?
C19 O2 1.257(6) . ?
C19 C20 1.490(7) . ?
C20 C21 1.379(7) . ?
C20 C25 1.386(6) . ?
C21 C22 1.382(7) . ?
C22 C23 1.379(6) . ?
C23 C24 1.378(7) . ?
C23 S1 1.772(5) . ?
C24 C25 1.389(7) . ?
C26 C31 1.371(7) . ?
C26 C27 1.370(7) . ?
C26 S1 1.770(5) . ?
C27 C28 1.381(7) . ?
C28 C29 1.371(7) . ?
C29 C30 1.381(6) . ?
C29 C32 1.508(6) . ?
C30 C31 1.388(7) . ?
C32 O7 1.259(5) . ?
C32 O6 1.258(5) . ?
Co1 O6 2.029(3) 3_545 ?
Co1 O3 2.029(3) 7_665 ?
Co1 O7 2.042(3) 5_675 ?
Co1 N1 2.045(3) . ?
Co1 O2 2.142(3) . ?
Co1 Co1 2.8231(11) 7_665 ?
O3 Co1 2.029(3) 7_665 ?
O4 S1 1.428(4) . ?
O5 S1 1.443(4) . ?
O6 Co1 2.029(3) 3_455 ?
O7 Co1 2.042(3) 5_675 ?

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 C1 C2 122.9(6) . . ?
C3 C2 C1 120.6(5) . . ?
C4 C3 C2 116.6(5) . . ?
C4 C3 C6 121.3(5) . . ?
C2 C3 C6 122.1(5) . . ?
C3 C4 C5 119.2(6) . . ?
N1 C5 C4 125.2(5) . . ?
C7 C6 C3 125.4(5) . . ?
C6 C7 C8 128.0(6) . . ?
C9 C8 C10 118.3(5) . 5_776 ?
C9 C8 C7 123.8(5) . . ?
C10 C8 C7 117.8(5) 5_776 . ?
C10 C9 C8 122.2(5) . . ?
O1 C10 C9 125.4(6) . . ?
O1 C10 C8 115.1(5) . 5_776 ?
C9 C10 C8 119.5(6) . 5_776 ?
O1 C11 C12 108.9(7) . . ?
C13 C12 C11 116.5(12) . . ?
C12 C13 C14 114.3(15) . . ?
C15 C14 C13 109.8(15) . . ?
C16 C15 C14 125.1(14) . . ?
C15 C16 C17 95.2(9) . . ?
C18 C17 C16 93.8(11) . . ?
O3 C19 O2 123.2(5) . . ?
O3 C19 C20 119.3(4) . . ?
O2 C19 C20 117.5(5) . . ?
C21 C20 C25 119.7(4) . . ?
C21 C20 C19 120.9(4) . . ?
C25 C20 C19 119.4(4) . . ?
C20 C21 C22 121.3(4) . . ?
C23 C22 C21 118.4(5) . . ?
C22 C23 C24 121.3(4) . . ?
C22 C23 S1 119.6(4) . . ?
C24 C23 S1 119.1(4) . . ?
C23 C24 C25 119.8(4) . . ?
C20 C25 C24 119.4(5) . . ?
C31 C26 C27 120.3(5) . . ?
C31 C26 S1 119.7(4) . . ?
C27 C26 S1 120.0(4) . . ?
C26 C27 C28 119.4(5) . . ?
C29 C28 C27 121.4(5) . . ?
C28 C29 C30 118.6(5) . . ?
C28 C29 C32 121.1(4) . . ?
C30 C29 C32 120.4(4) . . ?
C29 C30 C31 120.4(5) . . ?
C26 C31 C30 119.8(5) . . ?
O7 C32 O6 126.0(4) . . ?
O7 C32 C29 117.1(4) . . ?
O6 C32 C29 116.9(4) . . ?
O6 Co1 O3 92.19(14) 3_545 7_665 ?
O6 Co1 O7 163.45(12) 3_545 5_675 ?
O3 Co1 O7 92.97(15) 7_665 5_675 ?
O6 Co1 N1 96.27(14) 3_545 . ?
O3 Co1 N1 106.59(15) 7_665 . ?
O7 Co1 N1 97.30(14) 5_675 . ?
O6 Co1 O2 86.58(13) 3_545 . ?
O3 Co1 O2 163.05(15) 7_665 . ?
O7 Co1 O2 83.90(13) 5_675 . ?
N1 Co1 O2 90.34(15) . . ?
O6 Co1 Co1 82.07(9) 3_545 7_665 ?
O3 Co1 Co1 101.57(11) 7_665 7_665 ?
O7 Co1 Co1 81.49(9) 5_675 7_665 ?
N1 Co1 Co1 151.83(11) . 7_665 ?
O2 Co1 Co1 61.50(11) . 7_665 ?
C1 N1 C5 115.5(4) . . ?
C1 N1 Co1 120.5(4) . . ?
C5 N1 Co1 124.0(3) . . ?
C10 O1 C11 121.3(5) . . ?
C19 O2 Co1 149.6(4) . . ?
C19 O3 Co1 104.1(3) . 7_665 ?
C32 O6 Co1 125.0(3) . 3_455 ?
C32 O7 Co1 125.2(3) . 5_675 ?
O4 S1 O5 120.0(3) . . ?
O4 S1 C26 108.5(2) . . ?
O5 S1 C26 108.2(2) . . ?
O4 S1 C23 109.2(2) . . ?
O5 S1 C23 107.3(2) . . ?
C26 S1 C23 102.2(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.071
####################################################################### 
# 
# 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 1495794'
_audit_update_record             
;
2016-07-25 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H26 Co N O8 S'
_chemical_formula_sum            'C28 H26 Co N O8 S'
_chemical_formula_weight         595.49

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   '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                   15.7007(6)
_cell_length_b                   20.4883(8)
_cell_length_c                   21.3295(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.4530(10)
_cell_angle_gamma                90.00
_cell_volume                     6428.7(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7707
_cell_measurement_theta_min      2.223
_cell_measurement_theta_max      27.129

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2464
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_process_details   ?

_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 Smart CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22810
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5665
_reflns_number_gt                4459
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1158P)²+17.2275P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5665
_refine_ls_number_parameters     353
_refine_ls_number_restraints     496
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.1980
_refine_ls_wR_factor_gt          0.1870
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.007
_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
O8 O 0.0782(10) 0.4492(8) 0.1282(8) 0.380(11) Uani 1 1 d . . .
H8A H 0.0703 0.4903 0.1280 0.571 Uiso 1 1 d R . .
H8B H 0.0419 0.4304 0.1441 0.571 Uiso 1 1 d R . .
Co1 Co 0.81589(4) 0.23197(3) 0.06226(3) 0.0379(2) Uani 1 1 d . . .
C1 C 1.2424(3) 0.6309(2) -0.0412(2) 0.0428(10) Uani 1 1 d U . .
C2 C 1.2321(3) 0.5609(2) -0.0634(2) 0.0451(10) Uani 1 1 d U . .
C3 C 1.2764(4) 0.5116(2) -0.0196(3) 0.0562(12) Uani 1 1 d U . .
H3 H 1.3141 0.5220 0.0237 0.067 Uiso 1 1 calc R . .
C4 C 1.2647(3) 0.4476(2) -0.0398(3) 0.0577(12) Uani 1 1 d U . .
H4 H 1.2943 0.4146 -0.0103 0.069 Uiso 1 1 calc R . .
C5 C 1.2094(3) 0.4324(2) -0.1038(3) 0.0496(10) Uani 1 1 d U . .
C6 C 1.1673(4) 0.4802(3) -0.1477(3) 0.0635(13) Uani 1 1 d U . .
H6 H 1.1316 0.4696 -0.1914 0.076 Uiso 1 1 calc R . .
C7 C 1.1774(4) 0.5442(2) -0.1276(3) 0.0611(13) Uani 1 1 d U . .
H7 H 1.1472 0.5767 -0.1576 0.073 Uiso 1 1 calc R . .
C8 C 1.1071(3) 0.3248(2) -0.0973(2) 0.0444(10) Uani 1 1 d U . .
C9 C 1.1329(3) 0.2992(2) -0.0336(3) 0.0522(11) Uani 1 1 d U . .
H9 H 1.1942 0.2942 -0.0083 0.063 Uiso 1 1 calc R . .
C10 C 1.0675(3) 0.2811(2) -0.0075(3) 0.0512(11) Uani 1 1 d U . .
H10 H 1.0845 0.2633 0.0352 0.061 Uiso 1 1 calc R . .
C11 C 0.9768(3) 0.2894(2) -0.0449(2) 0.0425(10) Uani 1 1 d U . .
C12 C 0.9509(3) 0.3149(2) -0.1083(3) 0.0505(11) Uani 1 1 d U . .
H12 H 0.8895 0.3204 -0.1332 0.061 Uiso 1 1 calc R . .
C13 C 1.0163(3) 0.3327(2) -0.1355(3) 0.0524(11) Uani 1 1 d U . .
H13 H 0.9991 0.3496 -0.1786 0.063 Uiso 1 1 calc R . .
C14 C 0.9054(3) 0.2701(2) -0.0162(3) 0.0474(11) Uani 1 1 d U . .
C15 C 0.8758(4) 0.2367(3) 0.2118(3) 0.0630(13) Uani 1 1 d U . .
H15 H 0.8754 0.2816 0.2053 0.076 Uiso 1 1 calc R . .
C16 C 0.9014(4) 0.2140(3) 0.2765(3) 0.0605(12) Uani 1 1 d U . .
H16 H 0.9184 0.2432 0.3121 0.073 Uiso 1 1 calc R . .
C17 C 0.9016(4) 0.1487(2) 0.2883(2) 0.0519(11) Uani 1 1 d U . .
C18 C 0.8756(5) 0.1093(3) 0.2329(3) 0.0800(16) Uani 1 1 d U . .
H18 H 0.8740 0.0643 0.2381 0.096 Uiso 1 1 calc R . .
C19 C 0.8516(5) 0.1356(3) 0.1692(3) 0.0772(16) Uani 1 1 d U . .
H19 H 0.8345 0.1075 0.1327 0.093 Uiso 1 1 calc R . .
C20 C 0.9322(4) 0.1234(3) 0.3565(2) 0.0557(11) Uani 1 1 d U . .
H20 H 0.9471 0.1533 0.3914 0.067 Uiso 1 1 calc R . .
C21 C 0.9400(4) 0.0607(3) 0.3718(3) 0.0609(12) Uani 1 1 d U . .
H21 H 0.9231 0.0319 0.3358 0.073 Uiso 1 1 calc R . .
C22 C 0.9717(4) 0.0315(3) 0.4373(2) 0.0570(12) Uani 1 1 d U . .
C23 C 1.0010(4) 0.0669(3) 0.4953(3) 0.0604(13) Uani 1 1 d U . .
H23 H 1.0020 0.1122 0.4928 0.072 Uiso 1 1 calc R . .
C24 C 0.9706(4) -0.0372(3) 0.4420(3) 0.0635(13) Uani 1 1 d U . .
C25 C 0.9295(7) -0.1360(4) 0.3802(4) 0.110(2) Uani 1 1 d U . .
H25A H 0.8819 -0.1484 0.3971 0.132 Uiso 1 1 calc R . .
H25B H 0.9856 -0.1568 0.4076 0.132 Uiso 1 1 calc R . .
C26 C 0.9050(8) -0.1571(5) 0.3094(5) 0.147(3) Uani 1 1 d DU . .
H26A H 0.9546 -0.1448 0.2947 0.176 Uiso 1 1 calc R . .
H26B H 0.9019 -0.2044 0.3086 0.176 Uiso 1 1 calc R . .
C27 C 0.8251(9) -0.1338(6) 0.2625(6) 0.191(4) Uani 1 1 d DU . .
H27A H 0.8266 -0.0865 0.2623 0.229 Uiso 1 1 calc R . .
H27B H 0.7740 -0.1472 0.2751 0.229 Uiso 1 1 calc R . .
C28 C 0.8111(11) -0.1596(7) 0.1906(6) 0.217(6) Uani 1 1 d DU . .
H28A H 0.7781 -0.1279 0.1581 0.325 Uiso 1 1 calc R . .
H28B H 0.7775 -0.1998 0.1831 0.325 Uiso 1 1 calc R . .
H28C H 0.8693 -0.1671 0.1864 0.325 Uiso 1 1 calc R . .
N1 N 0.8520(2) 0.19876(18) 0.15870(17) 0.0431(9) Uani 1 1 d . . .
O1 O 1.2961(2) 0.64338(15) 0.01652(16) 0.0487(8) Uani 1 1 d . . .
O2 O 1.1947(2) 0.67229(14) -0.08201(16) 0.0492(8) Uani 1 1 d . . .
O3 O 0.9312(2) 0.24841(18) 0.04287(19) 0.0588(9) Uani 1 1 d . . .
O4 O 0.8245(2) 0.27670(17) -0.0521(2) 0.0591(10) Uani 1 1 d . . .
O5 O 1.2727(3) 0.31351(18) -0.0945(2) 0.0723(12) Uani 1 1 d . . .
O6 O 1.1540(3) 0.34797(19) -0.2011(2) 0.0741(12) Uani 1 1 d . . .
O7 O 0.9400(4) -0.0695(2) 0.38298(19) 0.0989(17) Uani 1 1 d . . .
S1 S 1.19124(9) 0.34962(6) -0.12966(8) 0.0562(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
O8 H8A 0.8500 . ?
O8 H8B 0.8501 . ?
Co1 O3 2.021(3) . ?
Co1 O2 2.025(3) 5_765 ?
Co1 O1 2.033(3) 3_445 ?
Co1 N1 2.049(3) . ?
Co1 O4 2.146(3) 7_655 ?
Co1 Co1 2.8357(10) 7_655 ?
C1 O1 1.251(5) . ?
C1 O2 1.258(5) . ?
C1 C2 1.502(6) . ?
C2 C7 1.381(7) . ?
C2 C3 1.386(6) . ?
C3 C4 1.373(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.357(7) . ?
C5 S1 1.775(5) . ?
C6 C7 1.372(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.379(7) . ?
C8 C13 1.383(7) . ?
C8 S1 1.765(4) . ?
C9 C10 1.379(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.373(7) . ?
C11 C14 1.506(6) . ?
C12 C13 1.393(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O4 1.240(6) . ?
C14 O3 1.261(6) . ?
C15 N1 1.316(7) . ?
C15 C16 1.377(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.359(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.371(8) . ?
C17 C20 1.458(6) . ?
C18 C19 1.385(7) . ?
C18 H18 0.9300 . ?
C19 N1 1.314(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.319(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.441(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.367(8) . ?
C22 C24 1.412(7) . ?
C23 C24 1.393(7) 5_756 ?
C23 H23 0.9300 . ?
C24 O7 1.352(7) . ?
C24 C23 1.393(7) 5_756 ?
C25 O7 1.371(8) . ?
C25 C26 1.485(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.388(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.563(13) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
O1 Co1 2.033(3) 3 ?
O2 Co1 2.025(3) 5_765 ?
O4 Co1 2.146(3) 7_655 ?
O5 S1 1.441(4) . ?
O6 S1 1.429(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H8A O8 H8B 109.5 . . ?
O3 Co1 O2 91.48(15) . 5_765 ?
O3 Co1 O1 92.75(15) . 3_445 ?
O2 Co1 O1 162.72(12) 5_765 3_445 ?
O3 Co1 N1 107.89(15) . . ?
O2 Co1 N1 97.29(14) 5_765 . ?
O1 Co1 N1 97.33(14) 3_445 . ?
O3 Co1 O4 162.79(15) . 7_655 ?
O2 Co1 O4 86.84(14) 5_765 7_655 ?
O1 Co1 O4 84.18(14) 3_445 7_655 ?
N1 Co1 O4 89.31(15) . 7_655 ?
O3 Co1 Co1 100.22(11) . 7_655 ?
O2 Co1 Co1 81.74(9) 5_765 7_655 ?
O1 Co1 Co1 81.03(9) 3_445 7_655 ?
N1 Co1 Co1 151.89(11) . 7_655 ?
O4 Co1 Co1 62.58(11) 7_655 7_655 ?
O1 C1 O2 125.2(4) . . ?
O1 C1 C2 117.9(4) . . ?
O2 C1 C2 116.9(4) . . ?
C7 C2 C3 118.7(5) . . ?
C7 C2 C1 120.7(4) . . ?
C3 C2 C1 120.6(4) . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 120.6(5) . . ?
C6 C5 S1 119.3(4) . . ?
C4 C5 S1 120.2(4) . . ?
C5 C6 C7 119.9(5) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 120.7(5) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
C9 C8 C13 120.8(4) . . ?
C9 C8 S1 119.5(4) . . ?
C13 C8 S1 119.6(4) . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 119.9(5) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 C14 119.6(4) . . ?
C10 C11 C14 119.9(4) . . ?
C11 C12 C13 120.1(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 118.9(5) . . ?
C8 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
O4 C14 O3 124.0(5) . . ?
O4 C14 C11 117.8(4) . . ?
O3 C14 C11 118.2(4) . . ?
N1 C15 C16 124.0(5) . . ?
N1 C15 H15 118.0 . . ?
C16 C15 H15 118.0 . . ?
C17 C16 C15 119.9(5) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 116.1(4) . . ?
C16 C17 C20 120.9(5) . . ?
C18 C17 C20 123.0(5) . . ?
C17 C18 C19 120.8(5) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
N1 C19 C18 122.4(6) . . ?
N1 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C21 C20 C17 124.3(5) . . ?
C21 C20 H20 117.9 . . ?
C17 C20 H20 117.9 . . ?
C20 C21 C22 128.0(5) . . ?
C20 C21 H21 116.0 . . ?
C22 C21 H21 116.0 . . ?
C23 C22 C24 118.3(4) . . ?
C23 C22 C21 123.3(5) . . ?
C24 C22 C21 118.3(5) . . ?
C22 C23 C24 122.1(5) . 5_756 ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 5_756 . ?
O7 C24 C23 124.8(5) . 5_756 ?
O7 C24 C22 115.5(4) . . ?
C23 C24 C22 119.6(5) 5_756 . ?
O7 C25 C26 108.6(6) . . ?
O7 C25 H25A 110.0 . . ?
C26 C25 H25A 110.0 . . ?
O7 C25 H25B 110.0 . . ?
C26 C25 H25B 110.0 . . ?
H25A C25 H25B 108.4 . . ?
C27 C26 C25 118.7(10) . . ?
C27 C26 H26A 107.6 . . ?
C25 C26 H26A 107.6 . . ?
C27 C26 H26B 107.6 . . ?
C25 C26 H26B 107.6 . . ?
H26A C26 H26B 107.1 . . ?
C26 C27 C28 111.9(11) . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C19 N1 C15 116.8(4) . . ?
C19 N1 Co1 118.9(4) . . ?
C15 N1 Co1 124.3(3) . . ?
C1 O1 Co1 126.3(3) . 3 ?
C1 O2 Co1 125.5(3) . 5_765 ?
C14 O3 Co1 105.3(3) . . ?
C14 O4 Co1 147.9(4) . 7_655 ?
C24 O7 C25 121.7(5) . . ?
O6 S1 O5 120.0(3) . . ?
O6 S1 C8 109.1(2) . . ?
O5 S1 C8 107.4(2) . . ?
O6 S1 C5 108.4(2) . . ?
O5 S1 C5 108.2(2) . . ?
C8 S1 C5 102.4(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 -176.7(5) . . . . ?
O2 C1 C2 C7 4.5(7) . . . . ?
O1 C1 C2 C3 4.1(7) . . . . ?
O2 C1 C2 C3 -174.7(5) . . . . ?
C7 C2 C3 C4 -0.9(8) . . . . ?
C1 C2 C3 C4 178.3(5) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
C3 C4 C5 C6 1.2(8) . . . . ?
C3 C4 C5 S1 -178.1(4) . . . . ?
C4 C5 C6 C7 -2.2(9) . . . . ?
S1 C5 C6 C7 177.1(5) . . . . ?
C5 C6 C7 C2 1.6(9) . . . . ?
C3 C2 C7 C6 -0.1(8) . . . . ?
C1 C2 C7 C6 -179.3(5) . . . . ?
C13 C8 C9 C10 0.2(8) . . . . ?
S1 C8 C9 C10 178.6(4) . . . . ?
C8 C9 C10 C11 -0.8(8) . . . . ?
C9 C10 C11 C12 0.7(8) . . . . ?
C9 C10 C11 C14 -179.4(4) . . . . ?
C10 C11 C12 C13 0.0(7) . . . . ?
C14 C11 C12 C13 -179.8(4) . . . . ?
C9 C8 C13 C12 0.6(7) . . . . ?
S1 C8 C13 C12 -177.9(4) . . . . ?
C11 C12 C13 C8 -0.7(7) . . . . ?
C12 C11 C14 O4 1.8(7) . . . . ?
C10 C11 C14 O4 -178.1(4) . . . . ?
C12 C11 C14 O3 -178.1(4) . . . . ?
C10 C11 C14 O3 2.0(7) . . . . ?
N1 C15 C16 C17 -1.0(10) . . . . ?
C15 C16 C17 C18 0.0(9) . . . . ?
C15 C16 C17 C20 177.3(5) . . . . ?
C16 C17 C18 C19 0.6(10) . . . . ?
C20 C17 C18 C19 -176.6(6) . . . . ?
C17 C18 C19 N1 -0.4(11) . . . . ?
C16 C17 C20 C21 -175.3(6) . . . . ?
C18 C17 C20 C21 1.8(9) . . . . ?
C17 C20 C21 C22 178.3(5) . . . . ?
C20 C21 C22 C23 -1.5(10) . . . . ?
C20 C21 C22 C24 177.2(6) . . . . ?
C24 C22 C23 C24 -0.1(10) . . . 5_756 ?
C21 C22 C23 C24 178.6(6) . . . 5_756 ?
C23 C22 C24 O7 179.3(6) . . . . ?
C21 C22 C24 O7 0.5(8) . . . . ?
C23 C22 C24 C23 0.1(10) . . . 5_756 ?
C21 C22 C24 C23 -178.6(5) . . . 5_756 ?
O7 C25 C26 C27 -61.4(14) . . . . ?
C25 C26 C27 C28 178.7(10) . . . . ?
C18 C19 N1 C15 -0.6(10) . . . . ?
C18 C19 N1 Co1 179.6(5) . . . . ?
C16 C15 N1 C19 1.2(9) . . . . ?
C16 C15 N1 Co1 -178.9(5) . . . . ?
O3 Co1 N1 C19 -97.6(5) . . . . ?
O2 Co1 N1 C19 168.5(4) 5_765 . . . ?
O1 Co1 N1 C19 -2.3(5) 3_445 . . . ?
O4 Co1 N1 C19 81.8(5) 7_655 . . . ?
Co1 Co1 N1 C19 82.4(5) 7_655 . . . ?
O3 Co1 N1 C15 82.6(5) . . . . ?
O2 Co1 N1 C15 -11.3(5) 5_765 . . . ?
O1 Co1 N1 C15 177.9(4) 3_445 . . . ?
O4 Co1 N1 C15 -98.0(4) 7_655 . . . ?
Co1 Co1 N1 C15 -97.4(5) 7_655 . . . ?
O2 C1 O1 Co1 3.9(7) . . . 3 ?
C2 C1 O1 Co1 -174.8(3) . . . 3 ?
O1 C1 O2 Co1 -5.8(7) . . . 5_765 ?
C2 C1 O2 Co1 172.9(3) . . . 5_765 ?
O4 C14 O3 Co1 -1.9(6) . . . . ?
C11 C14 O3 Co1 178.1(3) . . . . ?
O2 Co1 O3 C14 -80.3(3) 5_765 . . . ?
O1 Co1 O3 C14 82.9(3) 3_445 . . . ?
N1 Co1 O3 C14 -178.5(3) . . . . ?
O4 Co1 O3 C14 3.7(7) 7_655 . . . ?
Co1 Co1 O3 C14 1.5(3) 7_655 . . . ?
O3 C14 O4 Co1 1.4(10) . . . 7_655 ?
C11 C14 O4 Co1 -178.5(4) . . . 7_655 ?
C23 C24 O7 C25 3.6(11) 5_756 . . . ?
C22 C24 O7 C25 -175.5(7) . . . . ?
C26 C25 O7 C24 -173.7(7) . . . . ?
C9 C8 S1 O6 155.9(4) . . . . ?
C13 C8 S1 O6 -25.6(5) . . . . ?
C9 C8 S1 O5 24.4(5) . . . . ?
C13 C8 S1 O5 -157.2(4) . . . . ?
C9 C8 S1 C5 -89.4(4) . . . . ?
C13 C8 S1 C5 89.0(4) . . . . ?
C6 C5 S1 O6 16.9(5) . . . . ?
C4 C5 S1 O6 -163.8(4) . . . . ?
C6 C5 S1 O5 148.6(4) . . . . ?
C4 C5 S1 O5 -32.2(5) . . . . ?
C6 C5 S1 C8 -98.2(5) . . . . ?
C4 C5 S1 C8 81.0(5) . . . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# 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 -0.009 0.000 0.745 451 29 ' '
2 0.000 0.380 0.250 42 6 ' '
3 0.006 0.500 0.503 451 29 ' '
4 0.000 0.619 0.750 42 6 ' '
5 0.500 0.119 0.750 42 6 ' '
6 0.500 0.880 0.250 42 6 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.087
####################################################################### 
# 
# 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 1495795'
_audit_update_record             
;
2016-07-25 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H25 Co N2 O8 S'
_chemical_formula_sum            'C28 H25 Co N2 O8 S'
_chemical_formula_weight         608.49

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'

_symmetry_cell_setting           \"i?1/2\"i?1/2Triclinic\"i?1/2\"i?1/2
_symmetry_space_group_name_H-M   \"i?1/2\"i?1/2P-1\"i?1/2\"i?1/2

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

_cell_length_a                   9.8308(13)
_cell_length_b                   13.1731(17)
_cell_length_c                   13.3024(17)
_cell_angle_alpha                76.880(2)
_cell_angle_beta                 85.184(2)
_cell_angle_gamma                89.477(2)
_cell_volume                     1671.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5004
_cell_measurement_theta_min      2.499
_cell_measurement_theta_max      27.118

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             628
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   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 Smart CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12341
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5799
_reflns_number_gt                4866
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0878P)²+0.8685P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5799
_refine_ls_number_parameters     364
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1568
_refine_ls_wR_factor_gt          0.1494
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.032

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 0.36806(4) 0.98911(3) 0.05166(3) 0.03554(16) Uani 1 1 d . . .
C1 C 0.1415(4) 1.0487(3) 0.1888(4) 0.0686(12) Uani 1 1 d . . .
H1 H 0.2049 1.0982 0.1957 0.082 Uiso 1 1 calc R . .
C2 C 0.0175(4) 1.0432(4) 0.2454(4) 0.0722(13) Uani 1 1 d . . .
H2 H 0.0000 1.0878 0.2899 0.087 Uiso 1 1 calc R . .
C3 C -0.0796(3) 0.9743(3) 0.2377(2) 0.0446(7) Uani 1 1 d . . .
C4 C -0.0474(4) 0.9135(4) 0.1682(3) 0.0708(12) Uani 1 1 d . . .
H4 H -0.1115 0.8665 0.1573 0.085 Uiso 1 1 calc R . .
C5 C 0.0800(4) 0.9218(4) 0.1144(3) 0.0679(12) Uani 1 1 d . . .
H5 H 0.0992 0.8790 0.0683 0.081 Uiso 1 1 calc R . .
C6 C -0.2131(3) 0.9630(3) 0.2978(3) 0.0510(8) Uani 1 1 d . . .
H6 H -0.2801 0.9239 0.2780 0.061 Uiso 1 1 calc R . .
C7 C -0.2442(4) 1.0045(3) 0.3780(3) 0.0533(9) Uani 1 1 d . . .
H7 H -0.1746 1.0416 0.3973 0.064 Uiso 1 1 calc R . .
C8 C -0.3751(3) 0.9993(3) 0.4403(3) 0.0503(8) Uani 1 1 d . . .
C9 C -0.4910(4) 0.9539(3) 0.4159(3) 0.0548(9) Uani 1 1 d . . .
H9 H -0.4857 0.9225 0.3598 0.066 Uiso 1 1 calc R . .
C10 C -0.3849(4) 1.0452(3) 0.5257(3) 0.0542(9) Uani 1 1 d . . .
C11 C -0.2736(5) 1.1483(5) 0.6221(4) 0.0883(15) Uani 1 1 d . . .
H11A H -0.3329 1.2062 0.6014 0.132 Uiso 1 1 calc R . .
H11B H -0.1839 1.1737 0.6274 0.132 Uiso 1 1 calc R . .
H11C H -0.3085 1.1068 0.6881 0.132 Uiso 1 1 calc R . .
C12 C 0.5641(3) 0.8268(2) 0.1220(2) 0.0430(7) Uani 1 1 d . . .
C13 C 0.6049(3) 0.7233(2) 0.1856(2) 0.0413(7) Uani 1 1 d . . .
C14 C 0.5200(4) 0.6700(3) 0.2686(3) 0.0586(10) Uani 1 1 d . . .
H14 H 0.4367 0.6988 0.2854 0.070 Uiso 1 1 calc R . .
C15 C 0.5567(4) 0.5754(3) 0.3267(3) 0.0617(10) Uani 1 1 d . . .
H15 H 0.4990 0.5405 0.3827 0.074 Uiso 1 1 calc R . .
C16 C 0.6789(4) 0.5325(3) 0.3017(3) 0.0494(8) Uani 1 1 d . . .
C17 C 0.7651(4) 0.5844(3) 0.2185(3) 0.0589(9) Uani 1 1 d . . .
H17 H 0.8479 0.5552 0.2015 0.071 Uiso 1 1 calc R . .
C18 C 0.7275(4) 0.6789(3) 0.1616(3) 0.0532(8) Uani 1 1 d . . .
H18 H 0.7855 0.7137 0.1059 0.064 Uiso 1 1 calc R . .
C19 C 0.6851(4) 0.3226(2) 0.3020(3) 0.0487(8) Uani 1 1 d . . .
C20 C 0.5559(4) 0.2778(3) 0.3176(3) 0.0602(10) Uani 1 1 d . . .
H20 H 0.4929 0.2929 0.3682 0.072 Uiso 1 1 calc R . .
C21 C 0.5214(4) 0.2113(3) 0.2583(3) 0.0536(9) Uani 1 1 d . . .
H21 H 0.4343 0.1818 0.2680 0.064 Uiso 1 1 calc R . .
C22 C 0.6154(3) 0.1876(2) 0.1839(2) 0.0409(7) Uani 1 1 d . . .
C23 C 0.7443(4) 0.2309(3) 0.1700(3) 0.0515(8) Uani 1 1 d . . .
H23 H 0.8080 0.2145 0.1206 0.062 Uiso 1 1 calc R . .
C24 C 0.7797(4) 0.2993(3) 0.2296(3) 0.0554(9) Uani 1 1 d . . .
H24 H 0.8667 0.3287 0.2202 0.066 Uiso 1 1 calc R . .
C25 C 0.5780(3) 0.1138(2) 0.1198(2) 0.0426(7) Uani 1 1 d . . .
N1 N 0.1755(3) 0.9870(2) 0.12468(19) 0.0393(6) Uani 1 1 d . . .
O7 O -0.2670(3) 1.0865(3) 0.5472(2) 0.0793(9) Uani 1 1 d . . .
O1 O 0.4457(3) 0.85784(19) 0.1402(2) 0.0575(6) Uani 1 1 d . . .
O2 O 0.6515(2) 0.87478(18) 0.05453(19) 0.0543(6) Uani 1 1 d . . .
O5 O 0.6417(4) 0.3901(2) 0.4719(2) 0.0836(10) Uani 1 1 d . . .
O6 O 0.8725(4) 0.4125(2) 0.3789(3) 0.0876(11) Uani 1 1 d . . .
O3 O 0.4590(2) 0.0750(2) 0.1374(2) 0.0553(6) Uani 1 1 d . . .
O4 O 0.6669(2) 0.09561(19) 0.05260(18) 0.0517(6) Uani 1 1 d . . .
S1 S 0.72724(12) 0.41106(7) 0.37653(8) 0.0616(3) Uani 1 1 d . . .
N2 N 0.1594(9) 0.3120(8) 0.4471(12) 0.218(4) Uani 1 1 d DU . .
C28 C 0.1170(16) 0.2239(11) 0.4229(14) 0.238(6) Uani 1 1 d DU . .
H28 H 0.0736 0.1649 0.4647 0.286 Uiso 1 1 calc R . .
C27 C 0.2086(15) 0.4089(11) 0.4063(14) 0.291(7) Uani 1 1 d DU . .
H27A H 0.2974 0.4157 0.4292 0.437 Uiso 1 1 calc R . .
H27B H 0.1483 0.4588 0.4285 0.437 Uiso 1 1 calc R . .
H27C H 0.2152 0.4215 0.3321 0.437 Uiso 1 1 calc R . .
O8 O 0.1599(13) 0.2487(12) 0.3099(14) 0.340(7) Uani 1 1 d DU . .
C26 C 0.096(2) 0.3079(11) 0.5644(13) 0.323(9) Uani 1 1 d DU . .
H26A H 0.0051 0.2795 0.5739 0.484 Uiso 1 1 calc R . .
H26B H 0.0937 0.3771 0.5763 0.484 Uiso 1 1 calc R . .
H26C H 0.1520 0.2648 0.6124 0.484 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 O4 2.019(2) 2_665 ?
Co1 O2 2.034(2) 2_675 ?
Co1 O3 2.039(2) 1_565 ?
Co1 O1 2.040(2) . ?
Co1 N1 2.051(2) . ?
Co1 Co1 2.8172(8) 2_675 ?
C1 N1 1.328(4) . ?
C1 C2 1.371(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.349(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(5) . ?
C3 C6 1.469(4) . ?
C4 C5 1.382(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.314(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.318(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.464(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.386(5) . ?
C8 C10 1.400(5) . ?
C9 C10 1.392(5) 2_476 ?
C9 H9 0.9300 . ?
C10 O7 1.363(5) . ?
C10 C9 1.392(5) 2_476 ?
C11 O7 1.420(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 O2 1.252(4) . ?
C12 O1 1.253(4) . ?
C12 C13 1.503(5) . ?
C13 C18 1.380(5) . ?
C13 C14 1.383(5) . ?
C14 C15 1.372(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.371(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(5) . ?
C16 S1 1.766(3) . ?
C17 C18 1.367(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.366(5) . ?
C19 C20 1.385(5) . ?
C19 S1 1.765(3) . ?
C20 C21 1.368(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.383(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.375(5) . ?
C22 C25 1.497(4) . ?
C23 C24 1.391(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 O4 1.258(4) . ?
C25 O3 1.263(4) . ?
O2 Co1 2.034(2) 2_675 ?
O5 S1 1.435(3) . ?
O6 S1 1.432(4) . ?
O3 Co1 2.039(2) 1_545 ?
O4 Co1 2.019(2) 2_665 ?
N2 C27 1.346(14) . ?
N2 C28 1.351(14) . ?
N2 C26 1.620(18) . ?
C28 O8 1.489(19) . ?
C28 H28 0.9300 . ?
C27 H27A 0.9601 . ?
C27 H27B 0.9601 . ?
C27 H27C 0.9601 . ?
C26 H26A 0.9924 . ?
C26 H26B 0.9933 . ?
C26 H26C 0.9926 . ?

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 O2 91.71(10) 2_665 2_675 ?
O4 Co1 O3 163.51(10) 2_665 1_565 ?
O2 Co1 O3 86.74(11) 2_675 1_565 ?
O4 Co1 O1 87.85(11) 2_665 . ?
O2 Co1 O1 163.15(10) 2_675 . ?
O3 Co1 O1 88.92(11) 1_565 . ?
O4 Co1 N1 99.60(10) 2_665 . ?
O2 Co1 N1 96.56(10) 2_675 . ?
O3 Co1 N1 96.89(10) 1_565 . ?
O1 Co1 N1 100.13(10) . . ?
O4 Co1 Co1 83.31(7) 2_665 2_675 ?
O2 Co1 Co1 79.32(7) 2_675 2_675 ?
O3 Co1 Co1 80.26(7) 1_565 2_675 ?
O1 Co1 Co1 83.90(7) . 2_675 ?
N1 Co1 Co1 175.07(8) . 2_675 ?
N1 C1 C2 123.2(3) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 115.8(3) . . ?
C2 C3 C6 123.8(3) . . ?
C4 C3 C6 120.4(3) . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 123.6(3) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C7 C6 C3 124.3(3) . . ?
C7 C6 H6 117.8 . . ?
C3 C6 H6 117.8 . . ?
C6 C7 C8 127.8(4) . . ?
C6 C7 H7 116.1 . . ?
C8 C7 H7 116.1 . . ?
C9 C8 C10 118.6(3) . . ?
C9 C8 C7 122.7(3) . . ?
C10 C8 C7 118.7(3) . . ?
C8 C9 C10 120.9(3) . 2_476 ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 2_476 . ?
O7 C10 C9 123.6(3) . 2_476 ?
O7 C10 C8 116.0(3) . . ?
C9 C10 C8 120.4(3) 2_476 . ?
O7 C11 H11A 109.5 . . ?
O7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 O1 125.3(3) . . ?
O2 C12 C13 117.1(3) . . ?
O1 C12 C13 117.7(3) . . ?
C18 C13 C14 118.6(3) . . ?
C18 C13 C12 120.6(3) . . ?
C14 C13 C12 120.8(3) . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 S1 119.8(3) . . ?
C17 C16 S1 119.9(3) . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C13 121.0(3) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C24 C19 C20 120.8(3) . . ?
C24 C19 S1 119.8(3) . . ?
C20 C19 S1 119.4(3) . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 C25 120.1(3) . . ?
C21 C22 C25 120.2(3) . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 119.2(3) . . ?
C19 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
O4 C25 O3 125.2(3) . . ?
O4 C25 C22 117.7(3) . . ?
O3 C25 C22 117.2(3) . . ?
C5 N1 C1 115.8(3) . . ?
C5 N1 Co1 122.3(2) . . ?
C1 N1 Co1 121.8(2) . . ?
C10 O7 C11 118.8(3) . . ?
C12 O1 Co1 122.5(2) . . ?
C12 O2 Co1 128.8(2) . 2_675 ?
C25 O3 Co1 126.7(2) . 1_545 ?
C25 O4 Co1 124.1(2) . 2_665 ?
O6 S1 O5 119.7(2) . . ?
O6 S1 C19 108.30(18) . . ?
O5 S1 C19 109.03(18) . . ?
O6 S1 C16 107.79(19) . . ?
O5 S1 C16 107.75(18) . . ?
C19 S1 C16 103.07(15) . . ?
C27 N2 C28 143.6(17) . . ?
C27 N2 C26 108.0(11) . . ?
C28 N2 C26 106.4(14) . . ?
N2 C28 O8 99.7(16) . . ?
N2 C28 H28 130.2 . . ?
O8 C28 H28 130.2 . . ?
N2 C27 H27A 109.6 . . ?
N2 C27 H27B 109.4 . . ?
H27A C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C26 H26A 112.3 . . ?
N2 C26 H26B 112.6 . . ?
H26A C26 H26B 106.4 . . ?
N2 C26 H26C 112.4 . . ?
H26A C26 H26C 106.3 . . ?
H26B C26 H26C 106.3 . . ?

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
N1 C1 C2 C3 -1.0(8) . . . . ?
C1 C2 C3 C4 -1.8(7) . . . . ?
C1 C2 C3 C6 178.6(4) . . . . ?
C2 C3 C4 C5 2.6(7) . . . . ?
C6 C3 C4 C5 -177.8(4) . . . . ?
C3 C4 C5 N1 -0.7(8) . . . . ?
C2 C3 C6 C7 -12.6(6) . . . . ?
C4 C3 C6 C7 167.9(4) . . . . ?
C3 C6 C7 C8 178.4(3) . . . . ?
C6 C7 C8 C9 -5.2(6) . . . . ?
C6 C7 C8 C10 177.1(4) . . . . ?
C10 C8 C9 C10 0.7(6) . . . 2_476 ?
C7 C8 C9 C10 -177.0(3) . . . 2_476 ?
C9 C8 C10 O7 178.6(3) . . . . ?
C7 C8 C10 O7 -3.7(5) . . . . ?
C9 C8 C10 C9 -0.7(6) . . . 2_476 ?
C7 C8 C10 C9 177.1(3) . . . 2_476 ?
O2 C12 C13 C18 -7.3(5) . . . . ?
O1 C12 C13 C18 172.3(3) . . . . ?
O2 C12 C13 C14 173.4(3) . . . . ?
O1 C12 C13 C14 -7.0(5) . . . . ?
C18 C13 C14 C15 0.5(6) . . . . ?
C12 C13 C14 C15 179.8(3) . . . . ?
C13 C14 C15 C16 -0.5(6) . . . . ?
C14 C15 C16 C17 0.2(6) . . . . ?
C14 C15 C16 S1 179.7(3) . . . . ?
C15 C16 C17 C18 0.1(6) . . . . ?
S1 C16 C17 C18 -179.4(3) . . . . ?
C16 C17 C18 C13 -0.1(6) . . . . ?
C14 C13 C18 C17 -0.2(6) . . . . ?
C12 C13 C18 C17 -179.5(3) . . . . ?
C24 C19 C20 C21 -1.5(6) . . . . ?
S1 C19 C20 C21 178.3(3) . . . . ?
C19 C20 C21 C22 0.8(6) . . . . ?
C20 C21 C22 C23 0.3(6) . . . . ?
C20 C21 C22 C25 179.3(3) . . . . ?
C21 C22 C23 C24 -0.8(6) . . . . ?
C25 C22 C23 C24 -179.8(3) . . . . ?
C20 C19 C24 C23 1.0(6) . . . . ?
S1 C19 C24 C23 -178.8(3) . . . . ?
C22 C23 C24 C19 0.1(6) . . . . ?
C23 C22 C25 O4 -1.5(5) . . . . ?
C21 C22 C25 O4 179.4(3) . . . . ?
C23 C22 C25 O3 178.7(3) . . . . ?
C21 C22 C25 O3 -0.4(5) . . . . ?
C4 C5 N1 C1 -2.1(7) . . . . ?
C4 C5 N1 Co1 175.2(4) . . . . ?
C2 C1 N1 C5 3.0(7) . . . . ?
C2 C1 N1 Co1 -174.4(4) . . . . ?
O4 Co1 N1 C5 14.8(3) 2_665 . . . ?
O2 Co1 N1 C5 107.7(3) 2_675 . . . ?
O3 Co1 N1 C5 -164.8(3) 1_565 . . . ?
O1 Co1 N1 C5 -74.7(3) . . . . ?
Co1 Co1 N1 C5 140.7(8) 2_675 . . . ?
O4 Co1 N1 C1 -168.0(3) 2_665 . . . ?
O2 Co1 N1 C1 -75.1(3) 2_675 . . . ?
O3 Co1 N1 C1 12.4(3) 1_565 . . . ?
O1 Co1 N1 C1 102.5(3) . . . . ?
Co1 Co1 N1 C1 -42.1(11) 2_675 . . . ?
C9 C10 O7 C11 -10.5(6) 2_476 . . . ?
C8 C10 O7 C11 170.2(4) . . . . ?
O2 C12 O1 Co1 5.8(5) . . . . ?
C13 C12 O1 Co1 -173.8(2) . . . . ?
O4 Co1 O1 C12 79.4(3) 2_665 . . . ?
O2 Co1 O1 C12 -9.4(5) 2_675 . . . ?
O3 Co1 O1 C12 -84.4(3) 1_565 . . . ?
N1 Co1 O1 C12 178.8(3) . . . . ?
Co1 Co1 O1 C12 -4.1(3) 2_675 . . . ?
O1 C12 O2 Co1 -3.7(5) . . . 2_675 ?
C13 C12 O2 Co1 175.9(2) . . . 2_675 ?
O4 C25 O3 Co1 -8.9(5) . . . 1_545 ?
C22 C25 O3 Co1 170.9(2) . . . 1_545 ?
O3 C25 O4 Co1 6.4(5) . . . 2_665 ?
C22 C25 O4 Co1 -173.4(2) . . . 2_665 ?
C24 C19 S1 O6 -23.8(4) . . . . ?
C20 C19 S1 O6 156.4(3) . . . . ?
C24 C19 S1 O5 -155.5(3) . . . . ?
C20 C19 S1 O5 24.7(4) . . . . ?
C24 C19 S1 C16 90.2(3) . . . . ?
C20 C19 S1 C16 -89.6(3) . . . . ?
C15 C16 S1 O6 -146.2(3) . . . . ?
C17 C16 S1 O6 33.3(3) . . . . ?
C15 C16 S1 O5 -15.8(4) . . . . ?
C17 C16 S1 O5 163.7(3) . . . . ?
C15 C16 S1 C19 99.4(3) . . . . ?
C17 C16 S1 C19 -81.1(3) . . . . ?
C27 N2 C28 O8 10(2) . . . . ?
C26 N2 C28 O8 169.8(11) . . . . ?

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 -0.020 0.500 0.000 377 71 ' '
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.122
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.074
