# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_compound_1

_database_code_depnum_ccdc_archive 'CCDC 1400113'
_audit_update_record             
;
2015-05-09 deposited with the CCDC.
2015-09-10 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H46 Co N4 O10 S2'
_chemical_formula_weight         841.84

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                   9.6591(5)
_cell_length_b                   9.7142(5)
_cell_length_c                   11.5382(7)
_cell_angle_alpha                111.594(5)
_cell_angle_beta                 94.739(4)
_cell_angle_gamma                97.575(4)
_cell_volume                     987.70(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    185.00(10)
_cell_measurement_reflns_used    3294
_cell_measurement_theta_min      4.1530
_cell_measurement_theta_max      73.2870

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             441
_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_T_min  0.59794
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      185.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5594

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6530
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.1631
_diffrn_reflns_theta_max         73.5282
_diffrn_measured_fraction_theta_max 0.9679
_diffrn_reflns_theta_full        66.9682
_diffrn_measured_fraction_theta_full 0.9980
_reflns_number_total             3832
_reflns_number_gt                3423
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0642P)²+1.2841P] 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         3832
_refine_ls_number_parameters     250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1471
_refine_ls_wR_factor_gt          0.1422
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.135
_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 0.5000 0.5000 1.0000 0.02671(19) Uani 1 2 d S . .
S1 S 0.00249(7) 0.64843(9) 0.85965(7) 0.0202(2) Uani 1 1 d . . .
O1W O 0.2938(2) 0.5284(3) 1.0298(2) 0.0217(5) Uani 1 1 d . . .
H1WA H 0.2452 0.5350 0.9778 0.033 Uiso 1 1 d R . .
H1WB H 0.2530 0.5215 1.0833 0.033 Uiso 1 1 d R . .
O1 O -0.1436(2) 0.5757(3) 0.8143(2) 0.0298(6) Uani 1 1 d . . .
O2 O 0.0913(3) 0.5390(3) 0.8634(3) 0.0341(6) Uani 1 1 d . . .
O2W O 0.9537(3) 0.2210(4) 0.7705(3) 0.0507(8) Uani 1 1 d . . .
H2WA H 0.9672 0.2965 0.7831 0.076 Uiso 1 1 d R . .
H2WB H 0.9483 0.2175 0.8377 0.076 Uiso 1 1 d R . .
O3 O 0.0198(3) 0.7785(3) 0.9761(2) 0.0396(6) Uani 1 1 d . . .
N1 N 0.5365(3) 0.7019(3) 0.9564(2) 0.0167(5) Uani 1 1 d . . .
N2 N 0.5673(3) 0.6151(3) 0.2035(2) 0.0175(5) Uani 1 1 d . . .
C1 C 0.4335(3) 0.7294(4) 0.8861(3) 0.0209(6) Uani 1 1 d . . .
H1A H 0.3443 0.6712 0.8700 0.025 Uiso 1 1 calc R . .
C2 C 0.4527(3) 0.8390(3) 0.8366(3) 0.0200(6) Uani 1 1 d . . .
H2A H 0.3777 0.8525 0.7881 0.024 Uiso 1 1 calc R . .
C3 C 0.5843(3) 0.9293(3) 0.8593(3) 0.0182(6) Uani 1 1 d . . .
C4 C 0.6902(3) 0.9052(3) 0.9349(3) 0.0203(6) Uani 1 1 d . . .
H4A H 0.7794 0.9646 0.9551 0.024 Uiso 1 1 calc R . .
C5 C 0.6620(3) 0.7919(3) 0.9802(3) 0.0193(6) Uani 1 1 d . . .
H5A H 0.7348 0.7775 1.0303 0.023 Uiso 1 1 calc R . .
C6 C 0.6115(4) 1.0428(3) 0.7995(3) 0.0232(7) Uani 1 1 d . . .
H6A H 0.7075 1.0972 0.8287 0.028 Uiso 1 1 calc R . .
H6B H 0.5482 1.1147 0.8253 0.028 Uiso 1 1 calc R . .
C7 C 0.5898(4) 0.9669(4) 0.6557(3) 0.0245(7) Uani 1 1 d . . .
H7A H 0.4911 0.9220 0.6265 0.029 Uiso 1 1 calc R . .
H7B H 0.6123 1.0428 0.6210 0.029 Uiso 1 1 calc R . .
C8 C 0.6799(3) 0.8460(4) 0.6065(3) 0.0272(7) Uani 1 1 d . . .
H8A H 0.7788 0.8923 0.6271 0.033 Uiso 1 1 calc R . .
H8B H 0.6652 0.7755 0.6477 0.033 Uiso 1 1 calc R . .
C9 C 0.6445(3) 0.7624(4) 0.4664(3) 0.0220(6) Uani 1 1 d . . .
C10 C 0.5134(4) 0.6722(5) 0.4135(3) 0.0320(8) Uani 1 1 d . . .
H10A H 0.4485 0.6591 0.4654 0.038 Uiso 1 1 calc R . .
C11 C 0.4788(4) 0.6018(4) 0.2842(3) 0.0309(8) Uani 1 1 d . . .
H11A H 0.3902 0.5424 0.2516 0.037 Uiso 1 1 calc R . .
C12 C 0.6956(3) 0.6975(4) 0.2547(3) 0.0208(6) Uani 1 1 d . . .
H12A H 0.7601 0.7058 0.2011 0.025 Uiso 1 1 calc R . .
C13 C 0.7371(3) 0.7709(4) 0.3834(3) 0.0227(6) Uani 1 1 d . . .
H13A H 0.8278 0.8261 0.4140 0.027 Uiso 1 1 calc R . .
C14 C 0.0599(3) 0.7130(4) 0.7439(3) 0.0253(7) Uani 1 1 d . . .
C15 C 0.0474(4) 0.8579(4) 0.7547(4) 0.0333(8) Uani 1 1 d . . .
H15A H 0.0134 0.9222 0.8239 0.040 Uiso 1 1 calc R . .
C16 C 0.0868(4) 0.9052(6) 0.6600(5) 0.0472(11) Uani 1 1 d . . .
H16A H 0.0797 1.0022 0.6662 0.057 Uiso 1 1 calc R . .
C17 C 0.1359(4) 0.8105(6) 0.5580(4) 0.0490(12) Uani 1 1 d . . .
H17A H 0.1605 0.8429 0.4948 0.059 Uiso 1 1 calc R . .
C18 C 0.1491(4) 0.6666(6) 0.5481(4) 0.0446(11) Uani 1 1 d . . .
H18A H 0.1835 0.6030 0.4789 0.054 Uiso 1 1 calc R . .
C19 C 0.1110(4) 0.6173(5) 0.6418(3) 0.0332(8) Uani 1 1 d . . .
H19A H 0.1198 0.5208 0.6357 0.040 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 O1W 2.086(2) . ?
Co1 O1W 2.086(2) 2_667 ?
Co1 N1 2.190(3) . ?
Co1 N1 2.190(3) 2_667 ?
Co1 N2 2.193(2) 2_666 ?
Co1 N2 2.193(2) 1_556 ?
S1 O3 1.445(3) . ?
S1 O1 1.452(2) . ?
S1 O2 1.462(3) . ?
S1 C14 1.769(3) . ?
O1W H1WA 0.7571 . ?
O1W H1WB 0.7777 . ?
O2W H2WA 0.6854 . ?
O2W H2WB 0.7946 . ?
N1 C5 1.341(4) . ?
N1 C1 1.348(4) . ?
N2 C12 1.340(4) . ?
N2 C11 1.343(4) . ?
N2 Co1 2.193(2) 1_554 ?
C1 C2 1.381(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.391(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.389(5) . ?
C3 C6 1.508(4) . ?
C4 C5 1.388(4) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.530(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.524(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.503(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C13 1.380(4) . ?
C9 C10 1.389(5) . ?
C10 C11 1.382(5) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C13 1.387(4) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C19 1.381(5) . ?
C14 C15 1.389(5) . ?
C15 C16 1.394(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.366(7) . ?
C16 H16A 0.9300 . ?
C17 C18 1.384(7) . ?
C17 H17A 0.9300 . ?
C18 C19 1.390(5) . ?
C18 H18A 0.9300 . ?
C19 H19A 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
O1W Co1 O1W 180.000(1) . 2_667 ?
O1W Co1 N1 91.52(9) . . ?
O1W Co1 N1 88.48(9) 2_667 . ?
O1W Co1 N1 88.48(9) . 2_667 ?
O1W Co1 N1 91.52(9) 2_667 2_667 ?
N1 Co1 N1 180.0 . 2_667 ?
O1W Co1 N2 91.00(9) . 2_666 ?
O1W Co1 N2 89.00(9) 2_667 2_666 ?
N1 Co1 N2 83.93(9) . 2_666 ?
N1 Co1 N2 96.07(9) 2_667 2_666 ?
O1W Co1 N2 89.00(9) . 1_556 ?
O1W Co1 N2 91.00(9) 2_667 1_556 ?
N1 Co1 N2 96.07(9) . 1_556 ?
N1 Co1 N2 83.93(9) 2_667 1_556 ?
N2 Co1 N2 180.000(1) 2_666 1_556 ?
O3 S1 O1 113.12(16) . . ?
O3 S1 O2 113.77(17) . . ?
O1 S1 O2 110.75(16) . . ?
O3 S1 C14 107.01(17) . . ?
O1 S1 C14 106.19(14) . . ?
O2 S1 C14 105.31(16) . . ?
Co1 O1W H1WA 118.3 . . ?
Co1 O1W H1WB 129.6 . . ?
H1WA O1W H1WB 111.5 . . ?
H2WA O2W H2WB 103.6 . . ?
C5 N1 C1 115.8(3) . . ?
C5 N1 Co1 124.3(2) . . ?
C1 N1 Co1 119.3(2) . . ?
C12 N2 C11 116.4(3) . . ?
C12 N2 Co1 123.7(2) . 1_554 ?
C11 N2 Co1 119.9(2) . 1_554 ?
N1 C1 C2 123.8(3) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C1 C2 C3 119.9(3) . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 H2A 120.1 . . ?
C4 C3 C2 116.9(3) . . ?
C4 C3 C6 121.8(3) . . ?
C2 C3 C6 121.2(3) . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
N1 C5 C4 124.2(3) . . ?
N1 C5 H5A 117.9 . . ?
C4 C5 H5A 117.9 . . ?
C3 C6 C7 111.4(3) . . ?
C3 C6 H6A 109.3 . . ?
C7 C6 H6A 109.3 . . ?
C3 C6 H6B 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C6 113.1(3) . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 C7 111.7(3) . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C13 C9 C10 116.3(3) . . ?
C13 C9 C8 123.0(3) . . ?
C10 C9 C8 120.7(3) . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
N2 C11 C10 123.1(3) . . ?
N2 C11 H11A 118.4 . . ?
C10 C11 H11A 118.4 . . ?
N2 C12 C13 123.4(3) . . ?
N2 C12 H12A 118.3 . . ?
C13 C12 H12A 118.3 . . ?
C9 C13 C12 120.3(3) . . ?
C9 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
C19 C14 C15 120.9(3) . . ?
C19 C14 S1 119.8(3) . . ?
C15 C14 S1 119.3(3) . . ?
C14 C15 C16 118.8(4) . . ?
C14 C15 H15A 120.6 . . ?
C16 C15 H15A 120.6 . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C16 C17 C18 120.4(4) . . ?
C16 C17 H17A 119.8 . . ?
C18 C17 H17A 119.8 . . ?
C17 C18 C19 120.0(4) . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C14 C19 C18 119.4(4) . . ?
C14 C19 H19A 120.3 . . ?
C18 C19 H19A 120.3 . . ?


_refine_diff_density_max         0.326
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.088
####################################################################### 
# 
# 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_compound_2

_database_code_depnum_ccdc_archive 'CCDC 1400114'
_audit_update_record             
;
2015-05-09 deposited with the CCDC.
2015-09-10 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H48 Co N6 O10 S2'
_chemical_formula_weight         871.87

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

_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                   9.524(5)
_cell_length_b                   9.749(5)
_cell_length_c                   11.802(5)
_cell_angle_alpha                94.673(5)
_cell_angle_beta                 112.079(5)
_cell_angle_gamma                98.544(5)
_cell_volume                     992.8(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8768
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.33

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             457
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12467
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         28.34
_reflns_number_total             4919
_reflns_number_gt                4581
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_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)+(0.0477P)²+0.2631P] 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         4919
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0851
_refine_ls_wR_factor_gt          0.0835
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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 0.5000 0.5000 1.0000 0.02305(7) Uani 1 2 d S . .
S1 S 0.62633(4) 0.00479(3) 0.85044(3) 0.03420(9) Uani 1 1 d . . .
O1W O 0.47418(13) 0.70408(10) 0.97208(10) 0.0344(2) Uani 1 1 d . . .
O1 O 0.76963(16) 0.02648(16) 0.95782(12) 0.0597(3) Uani 1 1 d . . .
O2W O 0.8112(2) 0.01199(18) 0.20980(16) 0.0649(4) Uani 1 1 d . . .
O2 O 0.55461(14) -0.14311(10) 0.80981(11) 0.0427(2) Uani 1 1 d . . .
O3 O 0.51511(15) 0.08620(12) 0.86457(12) 0.0486(3) Uani 1 1 d . . .
N1 N 0.38360(12) 0.43709(11) 0.79913(10) 0.0281(2) Uani 1 1 d . . .
N2 N 0.28870(12) 0.46123(11) 0.03920(10) 0.0278(2) Uani 1 1 d . . .
N3 N 0.7544(2) 0.17596(19) 0.42285(16) 0.0551(4) Uani 1 1 d . . .
C1 C 0.27558(16) 0.32095(15) 0.74655(13) 0.0355(3) Uani 1 1 d . . .
H1A H 0.2491 0.2640 0.7978 0.043 Uiso 1 1 calc R . .
C2 C 0.20106(18) 0.28094(16) 0.61992(13) 0.0397(3) Uani 1 1 d . . .
H2A H 0.1269 0.1988 0.5883 0.048 Uiso 1 1 calc R . .
C3 C 0.23629(16) 0.36240(14) 0.54032(12) 0.0319(3) Uani 1 1 d . . .
C4 C 0.34987(19) 0.48166(15) 0.59487(13) 0.0392(3) Uani 1 1 d . . .
H4A H 0.3794 0.5396 0.5456 0.047 Uiso 1 1 calc R . .
C5 C 0.41932(17) 0.51491(14) 0.72170(13) 0.0367(3) Uani 1 1 d . . .
H5A H 0.4951 0.5958 0.7555 0.044 Uiso 1 1 calc R . .
C6 C 0.15391(18) 0.32711(16) 0.40204(12) 0.0383(3) Uani 1 1 d . . .
H6A H 0.0994 0.2303 0.3806 0.046 Uiso 1 1 calc R . .
H6B H 0.2291 0.3366 0.3647 0.046 Uiso 1 1 calc R . .
C7 C 0.03925(16) 0.42263(16) 0.35028(12) 0.0343(3) Uani 1 1 d . . .
H7A H 0.0934 0.5196 0.3746 0.041 Uiso 1 1 calc R . .
H7B H -0.0378 0.4106 0.3857 0.041 Uiso 1 1 calc R . .
C8 C -0.04154(15) 0.39190(17) 0.20918(12) 0.0353(3) Uani 1 1 d . . .
H8A H -0.0963 0.2952 0.1849 0.042 Uiso 1 1 calc R . .
H8B H -0.1170 0.4516 0.1814 0.042 Uiso 1 1 calc R . .
C9 C 0.06976(13) 0.41591(14) 0.14666(11) 0.0284(2) Uani 1 1 d . . .
C10 C 0.09601(15) 0.30726(14) 0.07853(12) 0.0317(3) Uani 1 1 d . . .
H10A H 0.0406 0.2167 0.0671 0.038 Uiso 1 1 calc R . .
C11 C 0.20484(15) 0.33374(14) 0.02745(12) 0.0302(2) Uani 1 1 d . . .
H11A H 0.2206 0.2589 -0.0175 0.036 Uiso 1 1 calc R . .
C12 C 0.25958(15) 0.56692(14) 0.10260(13) 0.0320(3) Uani 1 1 d . . .
H12A H 0.3134 0.6572 0.1100 0.038 Uiso 1 1 calc R . .
C13 C 0.15462(15) 0.54884(14) 0.15705(13) 0.0321(3) Uani 1 1 d . . .
H13A H 0.1404 0.6255 0.2009 0.039 Uiso 1 1 calc R . .
C14 C 0.72735(18) 0.13938(15) 0.52486(14) 0.0398(3) Uani 1 1 d . . .
C15 C 0.59934(18) 0.17121(15) 0.54387(14) 0.0391(3) Uani 1 1 d . . .
H15A H 0.5328 0.2182 0.4883 0.047 Uiso 1 1 calc R . .
C16 C 0.57028(17) 0.13358(14) 0.64459(14) 0.0360(3) Uani 1 1 d . . .
H16A H 0.4838 0.1544 0.6558 0.043 Uiso 1 1 calc R . .
C17 C 0.66974(16) 0.06491(13) 0.72895(13) 0.0321(3) Uani 1 1 d . . .
C18 C 0.80013(18) 0.03650(17) 0.71297(16) 0.0420(3) Uani 1 1 d . . .
H18A H 0.8687 -0.0073 0.7704 0.050 Uiso 1 1 calc R . .
C19 C 0.82815(19) 0.07321(18) 0.61180(17) 0.0456(4) Uani 1 1 d . . .
H19A H 0.9156 0.0535 0.6015 0.055 Uiso 1 1 calc R . .
H1WB H 0.467(2) 0.762(2) 1.018(2) 0.056(6) Uiso 1 1 d . . .
H1WA H 0.492(2) 0.745(2) 0.919(2) 0.051(5) Uiso 1 1 d . . .
H3B H 0.672(3) 0.189(3) 0.362(2) 0.070(7) Uiso 1 1 d . . .
H3A H 0.812(3) 0.129(3) 0.401(2) 0.068(7) Uiso 1 1 d . . .
H2WA H 0.717(3) -0.015(3) 0.194(2) 0.068(7) Uiso 1 1 d . . .
H2WB H 0.815(3) 0.018(3) 0.143(3) 0.083(9) 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 O1W 2.0781(14) 2_667 ?
Co1 O1W 2.0781(14) . ?
Co1 N1 2.1933(14) 2_667 ?
Co1 N1 2.1933(14) . ?
Co1 N2 2.2156(15) 1_556 ?
Co1 N2 2.2157(15) 2_666 ?
S1 O1 1.4435(14) . ?
S1 O2 1.4574(13) . ?
S1 O3 1.4631(13) . ?
S1 C17 1.7552(15) . ?
O1W H1WB 0.78(2) . ?
O1W H1WA 0.83(2) . ?
O2W H2WA 0.84(3) . ?
O2W H2WB 0.80(3) . ?
N1 C1 1.3360(18) . ?
N1 C5 1.3403(18) . ?
N2 C11 1.3400(17) . ?
N2 C12 1.3468(17) . ?
N2 Co1 2.2156(15) 1_554 ?
N3 C14 1.385(2) . ?
N3 H3B 0.88(3) . ?
N3 H3A 0.86(3) . ?
C1 C2 1.384(2) . ?
C1 H1A 0.9300 . ?
C2 C3 1.380(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.385(2) . ?
C3 C6 1.5043(19) . ?
C4 C5 1.377(2) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.525(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.530(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.5051(18) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.3864(19) . ?
C9 C13 1.3914(19) . ?
C10 C11 1.3857(19) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C13 1.3757(19) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.393(2) . ?
C14 C19 1.394(2) . ?
C15 C16 1.383(2) . ?
C15 H15A 0.9300 . ?
C16 C17 1.387(2) . ?
C16 H16A 0.9300 . ?
C17 C18 1.387(2) . ?
C18 C19 1.380(2) . ?
C18 H18A 0.9300 . ?
C19 H19A 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
O1W Co1 O1W 180.00(7) 2_667 . ?
O1W Co1 N1 88.11(4) 2_667 2_667 ?
O1W Co1 N1 91.89(4) . 2_667 ?
O1W Co1 N1 91.89(4) 2_667 . ?
O1W Co1 N1 88.11(4) . . ?
N1 Co1 N1 180.0 2_667 . ?
O1W Co1 N2 88.50(4) 2_667 1_556 ?
O1W Co1 N2 91.50(4) . 1_556 ?
N1 Co1 N2 83.74(5) 2_667 1_556 ?
N1 Co1 N2 96.26(5) . 1_556 ?
O1W Co1 N2 91.50(4) 2_667 2_666 ?
O1W Co1 N2 88.50(4) . 2_666 ?
N1 Co1 N2 96.26(5) 2_667 2_666 ?
N1 Co1 N2 83.74(5) . 2_666 ?
N2 Co1 N2 180.0 1_556 2_666 ?
O1 S1 O2 112.42(8) . . ?
O1 S1 O3 114.03(9) . . ?
O2 S1 O3 110.44(8) . . ?
O1 S1 C17 107.40(8) . . ?
O2 S1 C17 106.61(7) . . ?
O3 S1 C17 105.37(7) . . ?
Co1 O1W H1WB 127.1(17) . . ?
Co1 O1W H1WA 125.3(14) . . ?
H1WB O1W H1WA 106(2) . . ?
H2WA O2W H2WB 105(3) . . ?
C1 N1 C5 116.13(12) . . ?
C1 N1 Co1 123.12(9) . . ?
C5 N1 Co1 120.75(9) . . ?
C11 N2 C12 116.11(11) . . ?
C11 N2 Co1 124.30(9) . 1_554 ?
C12 N2 Co1 118.11(9) . 1_554 ?
C14 N3 H3B 114.3(16) . . ?
C14 N3 H3A 115.8(17) . . ?
H3B N3 H3A 115(2) . . ?
N1 C1 C2 123.46(13) . . ?
N1 C1 H1A 118.3 . . ?
C2 C1 H1A 118.3 . . ?
C3 C2 C1 120.31(13) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C2 C3 C4 116.21(13) . . ?
C2 C3 C6 122.46(13) . . ?
C4 C3 C6 121.31(13) . . ?
C5 C4 C3 120.31(13) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
N1 C5 C4 123.57(13) . . ?
N1 C5 H5A 118.2 . . ?
C4 C5 H5A 118.2 . . ?
C3 C6 C7 111.55(12) . . ?
C3 C6 H6A 109.3 . . ?
C7 C6 H6A 109.3 . . ?
C3 C6 H6B 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C6 C7 C8 112.35(12) . . ?
C6 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 C7 112.48(11) . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C13 116.54(12) . . ?
C10 C9 C8 122.13(12) . . ?
C13 C9 C8 121.31(12) . . ?
C11 C10 C9 119.94(12) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
N2 C11 C10 123.62(12) . . ?
N2 C11 H11A 118.2 . . ?
C10 C11 H11A 118.2 . . ?
N2 C12 C13 123.67(12) . . ?
N2 C12 H12A 118.2 . . ?
C13 C12 H12A 118.2 . . ?
C12 C13 C9 120.07(12) . . ?
C12 C13 H13A 120.0 . . ?
C9 C13 H13A 120.0 . . ?
N3 C14 C15 120.21(16) . . ?
N3 C14 C19 121.26(16) . . ?
C15 C14 C19 118.51(14) . . ?
C16 C15 C14 120.63(14) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C15 C16 C17 120.24(14) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C18 C17 C16 119.61(13) . . ?
C18 C17 S1 119.68(11) . . ?
C16 C17 S1 120.60(11) . . ?
C19 C18 C17 120.00(14) . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C18 C19 C14 120.97(14) . . ?
C18 C19 H19A 119.5 . . ?
C14 C19 H19A 119.5 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.34
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.509
_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_compound_3

_database_code_depnum_ccdc_archive 'CCDC 1400115'
_audit_update_record             
;
2015-05-09 deposited with the CCDC.
2015-09-10 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Co (C13 N14 N2)2 (C7 H7 O3 S)2'
_chemical_formula_sum            'C40 H42 Co N4 O6 S2'
_chemical_formula_weight         797.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n n a'
_symmetry_space_group_name_Hall  '-P 2a 2bc'

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

_cell_length_a                   23.5795(4)
_cell_length_b                   16.9585(3)
_cell_length_c                   9.1362(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3653.32(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3352
_cell_measurement_theta_min      4.5430
_cell_measurement_theta_max      72.5340

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1668
_exptl_absorpt_coefficient_mu    5.199
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_T_max  0.654
_exptl_absorpt_process_details   'CrysAlis PRO (Agilent, 2014'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  Mirror
_diffrn_measurement_device_type  
'Agilent Technologies SuperNova Dual diffractometer with Atlas detector'
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measurement_method       'ω scan'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8760
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.75
_diffrn_reflns_theta_max         72.63
_reflns_number_total             3567
_reflns_number_gt                3107
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'CrysAlis PRO (Agilent, 2014'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2014'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2014'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'

_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)+(0.1928P)²+6.2607P] 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         3567
_refine_ls_number_parameters     245
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0943
_refine_ls_wR_factor_ref         0.2463
_refine_ls_wR_factor_gt          0.2348
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_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
Co1 Co 0.09401(3) 0.7500 0.7500 0.0078(3) Uani 1 2 d S . .
S1 S 0.11134(5) 0.63097(6) 0.43633(11) 0.0209(3) Uani 1 1 d . . .
O1 O 0.09297(11) 0.66765(18) 0.5738(3) 0.0157(7) Uani 1 1 d . A .
O2 O 0.0746(16) 0.638(3) 0.322(7) 0.036(4) Uani 0.50 1 d PU A 1
O3 O 0.171(3) 0.657(5) 0.399(7) 0.032(5) Uani 0.50 1 d PU A 1
O2' O 0.0633(16) 0.633(3) 0.327(7) 0.036(4) Uani 0.50 1 d P A 2
O3' O 0.164(3) 0.660(5) 0.384(7) 0.032(5) Uani 0.50 1 d P A 2
N1 N 0.16134(14) 0.68194(18) 0.8500(4) 0.0122(7) Uani 1 1 d . . .
N2 N 0.52666(13) 0.68370(19) 1.1467(4) 0.0108(7) Uani 1 1 d . . .
C1 C 0.20229(18) 0.6538(3) 0.7608(4) 0.0150(9) Uani 1 1 d . . .
H1 H 0.1970 0.6584 0.6580 0.018 Uiso 1 1 calc R . .
C2 C 0.25125(18) 0.6187(2) 0.8107(5) 0.0186(8) Uani 1 1 d . . .
H2 H 0.2785 0.5997 0.7428 0.022 Uiso 1 1 calc R . .
C3 C 0.26097(17) 0.6109(2) 0.9609(4) 0.0151(8) Uani 1 1 d . . .
C4 C 0.21875(17) 0.6385(2) 1.0525(5) 0.0168(8) Uani 1 1 d . . .
H4 H 0.2230 0.6341 1.1555 0.020 Uiso 1 1 calc R . .
C5 C 0.17002(17) 0.6728(2) 0.9947(4) 0.0134(8) Uani 1 1 d . . .
H5 H 0.1415 0.6905 1.0604 0.016 Uiso 1 1 calc R . .
C6 C 0.31431(17) 0.5745(2) 1.0215(5) 0.0172(8) Uani 1 1 d . . .
H6A H 0.3036 0.5297 1.0853 0.021 Uiso 1 1 calc R . .
H6B H 0.3338 0.6141 1.0834 0.021 Uiso 1 1 calc R . .
C7 C 0.35593(17) 0.5450(2) 0.9063(5) 0.0172(8) Uani 1 1 d . . .
H7A H 0.3662 0.5894 0.8411 0.021 Uiso 1 1 calc R . .
H7B H 0.3370 0.5043 0.8459 0.021 Uiso 1 1 calc R . .
C8 C 0.41002(15) 0.5102(3) 0.9712(5) 0.0150(8) Uani 1 1 d . . .
H8A H 0.3997 0.4726 1.0497 0.018 Uiso 1 1 calc R . .
H8B H 0.4302 0.4803 0.8941 0.018 Uiso 1 1 calc R . .
C9 C 0.44958(16) 0.5718(2) 1.0335(4) 0.0147(8) Uani 1 1 d . . .
C10 C 0.45376(17) 0.5866(2) 1.1827(5) 0.0177(8) Uani 1 1 d . . .
H10 H 0.4301 0.5590 1.2496 0.021 Uiso 1 1 calc R . .
C11 C 0.49223(17) 0.6414(3) 1.2335(4) 0.0134(8) Uani 1 1 d . . .
H11 H 0.4945 0.6498 1.3361 0.016 Uiso 1 1 calc R . .
C12 C 0.52085(16) 0.6728(2) 1.0011(4) 0.0130(8) Uani 1 1 d . . .
H12 H 0.5433 0.7037 0.9366 0.016 Uiso 1 1 calc R . .
C13 C 0.48357(17) 0.6185(3) 0.9422(5) 0.0186(9) Uani 1 1 d . . .
H13 H 0.4810 0.6128 0.8390 0.022 Uiso 1 1 calc R . .
C14 C 0.1177(15) 0.5286(14) 0.478(6) 0.0154(16) Uani 0.50 1 d PGU A 1
C15 C 0.1687(14) 0.4956(16) 0.432(5) 0.020(2) Uani 0.50 1 d PGU A 1
H15 H 0.1973 0.5281 0.3910 0.024 Uiso 0.50 1 calc PR A 1
C16 C 0.1778(10) 0.4150(16) 0.448(4) 0.025(3) Uani 0.50 1 d PGU A 1
H16 H 0.2126 0.3924 0.4163 0.030 Uiso 0.50 1 calc PR A 1
C17 C 0.1359(10) 0.3675(14) 0.508(4) 0.024(3) Uani 0.50 1 d PGU A 1
C18 C 0.0850(11) 0.4005(16) 0.554(4) 0.024(3) Uani 0.50 1 d PGU A 1
H18 H 0.0564 0.3680 0.5954 0.029 Uiso 0.50 1 calc PR A 1
C19 C 0.0759(12) 0.4811(17) 0.539(6) 0.018(2) Uani 0.50 1 d PGU A 1
H19 H 0.0410 0.5037 0.5700 0.022 Uiso 0.50 1 calc PR A 1
C20 C 0.1411(11) 0.279(2) 0.527(4) 0.043(4) Uani 0.50 1 d PU A 1
H20A H 0.1662 0.2573 0.4515 0.064 Uiso 0.50 1 calc PR A 1
H20B H 0.1035 0.2544 0.5182 0.064 Uiso 0.50 1 calc PR A 1
H20C H 0.1568 0.2669 0.6240 0.064 Uiso 0.50 1 calc PR A 1
C14' C 0.1225(16) 0.5286(14) 0.479(6) 0.0154(16) Uani 0.50 1 d PG A 2
C15' C 0.1690(14) 0.4851(16) 0.431(5) 0.020(2) Uani 0.50 1 d PG A 2
H15' H 0.2003 0.5110 0.3868 0.024 Uiso 0.50 1 calc PR A 2
C16' C 0.1697(10) 0.4037(15) 0.449(4) 0.025(3) Uani 0.50 1 d PG A 2
H16' H 0.2015 0.3740 0.4168 0.030 Uiso 0.50 1 calc PR A 2
C17' C 0.1240(10) 0.3658(14) 0.514(4) 0.024(3) Uani 0.50 1 d PG A 2
C18' C 0.0775(11) 0.4093(17) 0.562(5) 0.024(3) Uani 0.50 1 d PG A 2
H18' H 0.0462 0.3834 0.6060 0.029 Uiso 0.50 1 calc PR A 2
C19' C 0.0767(13) 0.4907(16) 0.544(6) 0.018(2) Uani 0.50 1 d PG A 2
H19' H 0.0450 0.5204 0.5760 0.022 Uiso 0.50 1 calc PR A 2
C20' C 0.1265(11) 0.276(2) 0.519(4) 0.043(4) Uani 0.50 1 d P A 2
H20D H 0.1004 0.2567 0.5939 0.064 Uiso 0.50 1 calc PR A 2
H20E H 0.1652 0.2594 0.5418 0.064 Uiso 0.50 1 calc PR A 2
H20F H 0.1154 0.2551 0.4231 0.064 Uiso 0.50 1 calc PR A 2


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 2.132(3) . ?
Co1 O1 2.132(3) 4_566 ?
Co1 N1 2.165(3) . ?
Co1 N1 2.165(3) 4_566 ?
Co1 N2 2.163(3) 6_557 ?
Co1 N2 2.163(3) 7_575 ?
S1 O2 1.36(5) . ?
S1 O3' 1.41(6) . ?
S1 O1 1.467(3) . ?
S1 O2' 1.51(5) . ?
S1 O3 1.51(6) . ?
S1 C14 1.78(2) . ?
S1 C14' 1.80(3) . ?
N1 C5 1.346(5) . ?
N1 C1 1.351(5) . ?
N2 C11 1.342(5) . ?
N2 C12 1.350(5) . ?
N2 Co1 2.163(3) 6_657 ?
C1 C2 1.377(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.397(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(6) . ?
C3 C6 1.507(5) . ?
C4 C5 1.392(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.524(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.525(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.512(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.390(6) . ?
C9 C13 1.402(6) . ?
C10 C11 1.379(6) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.382(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 C20 1.52(5) . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C14' C15' 1.3900 . ?
C14' C19' 1.3900 . ?
C15' C16' 1.3900 . ?
C15' H15' 0.9500 . ?
C16' C17' 1.3900 . ?
C16' H16' 0.9500 . ?
C17' C18' 1.3900 . ?
C17' C20' 1.52(5) . ?
C18' C19' 1.3900 . ?
C18' H18' 0.9500 . ?
C19' H19' 0.9500 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 178.69(15) 4_566 . ?
O1 Co1 N2 88.89(12) 4_566 7_575 ?
O1 Co1 N2 90.14(12) . 7_575 ?
O1 Co1 N2 90.14(12) 4_566 6_557 ?
O1 Co1 N2 88.89(12) . 6_557 ?
N2 Co1 N2 85.51(17) 7_575 6_557 ?
O1 Co1 N1 92.22(12) 4_566 . ?
O1 Co1 N1 88.74(12) . . ?
N2 Co1 N1 178.88(11) 7_575 . ?
N2 Co1 N1 94.41(13) 6_557 . ?
O1 Co1 N1 88.74(12) 4_566 4_566 ?
O1 Co1 N1 92.22(12) . 4_566 ?
N2 Co1 N1 94.41(13) 7_575 4_566 ?
N2 Co1 N1 178.88(12) 6_557 4_566 ?
N1 Co1 N1 85.69(17) . 4_566 ?
O2 S1 O3' 106(3) . . ?
O2 S1 O1 116(2) . . ?
O3' S1 O1 114(3) . . ?
O3' S1 O2' 115(3) . . ?
O1 S1 O2' 110(2) . . ?
O2 S1 O3 113(3) . . ?
O1 S1 O3 110(3) . . ?
O2' S1 O3 123(3) . . ?
O2 S1 C14 107(3) . . ?
O3' S1 C14 109(3) . . ?
O1 S1 C14 104.7(17) . . ?
O2' S1 C14 103(3) . . ?
O3 S1 C14 105(3) . . ?
O2 S1 C14' 110(3) . . ?
O3' S1 C14' 106(3) . . ?
O1 S1 C14' 105.6(17) . . ?
O2' S1 C14' 106(3) . . ?
O3 S1 C14' 101(3) . . ?
S1 O1 Co1 157.11(19) . . ?
C5 N1 C1 116.3(3) . . ?
C5 N1 Co1 126.0(3) . . ?
C1 N1 Co1 117.2(3) . . ?
C11 N2 C12 116.6(3) . . ?
C11 N2 Co1 117.6(3) . 6_657 ?
C12 N2 Co1 125.2(3) . 6_657 ?
N1 C1 C2 123.5(4) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 120.3(4) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 116.4(4) . . ?
C4 C3 C6 121.2(4) . . ?
C2 C3 C6 122.4(4) . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 123.1(4) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C3 C6 C7 114.7(3) . . ?
C3 C6 H6A 108.6 . . ?
C7 C6 H6A 108.6 . . ?
C3 C6 H6B 108.6 . . ?
C7 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C6 C7 C8 113.4(3) . . ?
C6 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 C7 113.2(3) . . ?
C9 C8 H8A 108.9 . . ?
C7 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C13 116.2(4) . . ?
C10 C9 C8 122.5(4) . . ?
C13 C9 C8 121.3(4) . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
N2 C11 C10 124.0(4) . . ?
N2 C11 H11 118.0 . . ?
C10 C11 H11 118.0 . . ?
N2 C12 C13 122.7(4) . . ?
N2 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
C12 C13 C9 120.6(4) . . ?
C12 C13 H13 119.7 . . ?
C9 C13 H13 119.7 . . ?
C15 C14 C19 120.0 . . ?
C15 C14 S1 113.6(17) . . ?
C19 C14 S1 126.1(17) . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 C20 115.7(18) . . ?
C16 C17 C20 124.3(18) . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C14 120.0 . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C15' C14' C19' 120.0 . . ?
C15' C14' S1 124.1(18) . . ?
C19' C14' S1 115.1(17) . . ?
C16' C15' C14' 120.0 . . ?
C16' C15' H15' 120.0 . . ?
C14' C15' H15' 120.0 . . ?
C15' C16' C17' 120.0 . . ?
C15' C16' H16' 120.0 . . ?
C17' C16' H16' 120.0 . . ?
C18' C17' C16' 120.0 . . ?
C18' C17' C20' 123.5(18) . . ?
C16' C17' C20' 116.3(18) . . ?
C19' C18' C17' 120.0 . . ?
C19' C18' H18' 120.0 . . ?
C17' C18' H18' 120.0 . . ?
C18' C19' C14' 120.0 . . ?
C18' C19' H19' 120.0 . . ?
C14' C19' H19' 120.0 . . ?
C17' C20' H20D 109.5 . . ?
C17' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C17' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 S1 O1 Co1 129.7(15) . . . . ?
C14' S1 O1 Co1 126.1(15) . . . . ?
N2 Co1 O1 S1 99.1(5) 7_575 . . . ?
N2 Co1 O1 S1 -175.4(5) 6_557 . . . ?
N1 Co1 O1 S1 -81.0(5) . . . . ?
N1 Co1 O1 S1 4.7(5) 4_566 . . . ?
O1 Co1 N1 C5 31.8(3) 4_566 . . . ?
O1 Co1 N1 C5 -147.3(3) . . . . ?
N2 Co1 N1 C5 -58.5(3) 6_557 . . . ?
N1 Co1 N1 C5 120.4(4) 4_566 . . . ?
O1 Co1 N1 C1 -139.7(3) 4_566 . . . ?
O1 Co1 N1 C1 41.2(3) . . . . ?
N2 Co1 N1 C1 129.9(3) 6_557 . . . ?
N1 Co1 N1 C1 -51.2(3) 4_566 . . . ?
C5 N1 C1 C2 -1.2(6) . . . . ?
Co1 N1 C1 C2 171.2(3) . . . . ?
N1 C1 C2 C3 -0.3(7) . . . . ?
C1 C2 C3 C4 1.3(6) . . . . ?
C1 C2 C3 C6 -178.7(4) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
C6 C3 C4 C5 179.3(4) . . . . ?
C1 N1 C5 C4 1.8(6) . . . . ?
Co1 N1 C5 C4 -169.8(3) . . . . ?
C3 C4 C5 N1 -0.9(6) . . . . ?
C4 C3 C6 C7 178.5(4) . . . . ?
C2 C3 C6 C7 -1.5(6) . . . . ?
C3 C6 C7 C8 178.7(3) . . . . ?
C6 C7 C8 C9 -73.0(5) . . . . ?
C7 C8 C9 C10 101.8(5) . . . . ?
C7 C8 C9 C13 -77.0(5) . . . . ?
C13 C9 C10 C11 -3.7(6) . . . . ?
C8 C9 C10 C11 177.5(4) . . . . ?
C12 N2 C11 C10 2.5(6) . . . . ?
Co1 N2 C11 C10 -168.9(3) 6_657 . . . ?
C9 C10 C11 N2 0.9(7) . . . . ?
C11 N2 C12 C13 -3.0(6) . . . . ?
Co1 N2 C12 C13 167.8(3) 6_657 . . . ?
N2 C12 C13 C9 0.1(6) . . . . ?
C10 C9 C13 C12 3.2(6) . . . . ?
C8 C9 C13 C12 -177.9(4) . . . . ?
O2 S1 C14 C15 105(3) . . . . ?
O3' S1 C14 C15 -9(4) . . . . ?
O1 S1 C14 C15 -131.0(19) . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C20 179(4) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C20 C17 C18 C19 -179(3) . . . . ?
C17 C18 C19 C14 0.0 . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
C19' C14' C15' C16' 0.0 . . . . ?
C14' C15' C16' C17' 0.0 . . . . ?
C15' C16' C17' C18' 0.0 . . . . ?
C16' C17' C18' C19' 0.0 . . . . ?
C17' C18' C19' C14' 0.0 . . . . ?
C15' C14' C19' C18' 0.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        72.63
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         4.923
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.181


#======================================
# End of files

