# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_FO6502
_database_code_depnum_ccdc_archive 'CCDC 1894914'
_audit_update_record             
;
2019-01-31 deposited with the CCDC.	2019-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H26 Co N8 O4 S2'
_chemical_formula_sum            'C22 H26 Co N8 O4 S2'
_chemical_formula_weight         589.56

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   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   9.2768(2)
_cell_length_b                   14.5362(4)
_cell_length_c                   56.2278(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.518(3)
_cell_angle_gamma                90
_cell_volume                     7558.7(3)
_cell_formula_units_Z            12
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    48191
_cell_measurement_theta_min      1.45
_cell_measurement_theta_max      27.40

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.094
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3660
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6748
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48191
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -72
_diffrn_reflns_limit_l_max       72
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         27.40
_reflns_number_total             17083
_reflns_number_gt                14996
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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)+(0.0288P)²+6.0970P] 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         17083
_refine_ls_number_parameters     1012
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0773
_refine_ls_wR_factor_gt          0.0744
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.005
_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
Co1A Co 0.80342(2) 0.365284(16) 0.622352(4) 0.01013(5) Uani 1 1 d . . .
S1A S 0.70256(5) 0.28102(3) 0.576704(8) 0.01288(9) Uani 1 1 d . . .
S2A S 0.64445(5) 0.43799(3) 0.667976(8) 0.01387(9) Uani 1 1 d . . .
O1A O 0.69877(14) 0.18516(9) 0.56976(3) 0.0205(3) Uani 1 1 d . . .
O2A O 0.59575(13) 0.31107(9) 0.59261(2) 0.0175(3) Uani 1 1 d . . .
O3A O 0.53188(14) 0.42733(10) 0.64891(3) 0.0227(3) Uani 1 1 d . . .
O4A O 0.64508(16) 0.52352(9) 0.68132(3) 0.0231(3) Uani 1 1 d . . .
N1A N 0.85252(15) 0.31315(10) 0.59054(3) 0.0116(3) Uani 1 1 d . . .
N2A N 1.12809(15) 0.35652(10) 0.62076(3) 0.0117(3) Uani 1 1 d . . .
N3A N 1.01724(15) 0.37573(9) 0.63189(3) 0.0109(3) Uani 1 1 d . . .
N4A N 0.79307(15) 0.42028(10) 0.65616(3) 0.0122(3) Uani 1 1 d . . .
N5A N 0.77047(16) 0.23480(10) 0.63820(3) 0.0140(3) Uani 1 1 d . . .
N6A N 0.80602(17) 0.11832(10) 0.66340(3) 0.0155(3) Uani 1 1 d . . .
N7A N 0.77699(16) 0.50021(10) 0.60805(3) 0.0140(3) Uani 1 1 d . . .
N8A N 0.69529(16) 0.64063(10) 0.60007(3) 0.0146(3) Uani 1 1 d . . .
C1A C 0.98769(18) 0.29348(11) 0.58300(3) 0.0116(3) Uani 1 1 d . . .
C2A C 1.0101(2) 0.24989(12) 0.56106(3) 0.0154(4) Uani 1 1 d . . .
H2AA H 0.9286 0.2345 0.5505 0.018 Uiso 1 1 calc R . .
C3A C 1.1471(2) 0.22903(13) 0.55455(4) 0.0187(4) Uani 1 1 d . . .
H3AA H 1.1574 0.1985 0.5398 0.022 Uiso 1 1 calc R . .
C4A C 1.2701(2) 0.25189(13) 0.56916(4) 0.0185(4) Uani 1 1 d . . .
H4AA H 1.3638 0.2368 0.5647 0.022 Uiso 1 1 calc R . .
C5A C 1.25218(19) 0.29703(12) 0.59029(3) 0.0150(4) Uani 1 1 d . . .
H5AA H 1.3355 0.3150 0.6001 0.018 Uiso 1 1 calc R . .
C6A C 1.11459(18) 0.31735(11) 0.59785(3) 0.0115(3) Uani 1 1 d . . .
C7A C 1.04985(18) 0.40848(11) 0.65556(3) 0.0119(3) Uani 1 1 d . . .
C8A C 1.1916(2) 0.41783(12) 0.66588(3) 0.0164(4) Uani 1 1 d . . .
H8AA H 1.2712 0.4045 0.6568 0.020 Uiso 1 1 calc R . .
C9A C 1.2150(2) 0.44648(14) 0.68927(4) 0.0214(4) Uani 1 1 d . . .
H9AA H 1.3108 0.4531 0.6964 0.026 Uiso 1 1 calc R . .
C10A C 1.0974(2) 0.46572(13) 0.70243(3) 0.0191(4) Uani 1 1 d . . .
H10A H 1.1141 0.4843 0.7186 0.023 Uiso 1 1 calc R . .
C11A C 0.9566(2) 0.45836(12) 0.69239(3) 0.0157(4) Uani 1 1 d . . .
H11A H 0.8784 0.4724 0.7017 0.019 Uiso 1 1 calc R . .
C12A C 0.92829(19) 0.43023(11) 0.66843(3) 0.0115(3) Uani 1 1 d . . .
C13A C 0.6215(2) 0.34833(13) 0.68875(4) 0.0189(4) Uani 1 1 d . . .
H13A H 0.5286 0.3560 0.6957 0.028 Uiso 1 1 calc R . .
H13B H 0.7001 0.3507 0.7015 0.028 Uiso 1 1 calc R . .
H13C H 0.6233 0.2888 0.6806 0.028 Uiso 1 1 calc R . .
C14A C 0.6742(2) 0.34763(14) 0.55037(4) 0.0217(4) Uani 1 1 d . . .
H14A H 0.5757 0.3375 0.5432 0.033 Uiso 1 1 calc R . .
H14B H 0.7438 0.3293 0.5390 0.033 Uiso 1 1 calc R . .
H14C H 0.6873 0.4129 0.5543 0.033 Uiso 1 1 calc R . .
C15A C 0.8649(2) 0.19255(12) 0.65348(3) 0.0162(4) Uani 1 1 d . . .
H15A H 0.9619 0.2122 0.6570 0.019 Uiso 1 1 calc R . .
C16A C 0.6440(2) 0.18431(12) 0.63858(3) 0.0170(4) Uani 1 1 d . . .
H16A H 0.5560 0.1978 0.6294 0.020 Uiso 1 1 calc R . .
C17A C 0.6645(2) 0.11258(13) 0.65400(4) 0.0181(4) Uani 1 1 d . . .
H17A H 0.5952 0.0675 0.6576 0.022 Uiso 1 1 calc R . .
C18A C 0.8798(2) 0.05568(13) 0.68078(4) 0.0212(4) Uani 1 1 d . . .
H18A H 0.9795 0.0766 0.6845 0.032 Uiso 1 1 calc R . .
H18B H 0.8805 -0.0065 0.6741 0.032 Uiso 1 1 calc R . .
H18C H 0.8288 0.0551 0.6954 0.032 Uiso 1 1 calc R . .
C19A C 0.6922(2) 0.56736(12) 0.61468(3) 0.0150(4) Uani 1 1 d . . .
H19A H 0.6362 0.5642 0.6281 0.018 Uiso 1 1 calc R . .
C20A C 0.8374(2) 0.53310(13) 0.58796(3) 0.0168(4) Uani 1 1 d . . .
H20A H 0.9036 0.5004 0.5791 0.020 Uiso 1 1 calc R . .
C21A C 0.7874(2) 0.61961(13) 0.58293(4) 0.0177(4) Uani 1 1 d . . .
H21A H 0.8114 0.6578 0.5701 0.021 Uiso 1 1 calc R . .
C22A C 0.6049(2) 0.72289(12) 0.60090(4) 0.0193(4) Uani 1 1 d . . .
H22A H 0.5835 0.7347 0.6174 0.029 Uiso 1 1 calc R . .
H22B H 0.5143 0.7133 0.5910 0.029 Uiso 1 1 calc R . .
H22C H 0.6563 0.7757 0.5948 0.029 Uiso 1 1 calc R . .
Co1B Co 0.36881(2) 0.962604(15) 0.701665(4) 0.01018(5) Uani 1 1 d . . .
S1B S 0.46156(5) 0.83475(3) 0.665336(8) 0.01451(9) Uani 1 1 d . . .
S2B S 0.51798(5) 1.13689(3) 0.729297(8) 0.01362(9) Uani 1 1 d . . .
O1B O 0.41626(15) 0.82792(9) 0.64025(2) 0.0214(3) Uani 1 1 d . . .
O2B O 0.55858(14) 0.90998(9) 0.67276(3) 0.0191(3) Uani 1 1 d . . .
O3B O 0.61068(14) 1.11474(10) 0.71064(2) 0.0209(3) Uani 1 1 d . . .
O4B O 0.48585(15) 1.23374(9) 0.73235(2) 0.0195(3) Uani 1 1 d . . .
N1B N 0.32969(16) 0.84812(10) 0.68202(3) 0.0128(3) Uani 1 1 d . . .
N2B N 0.07744(16) 0.88573(10) 0.71228(3) 0.0152(3) Uani 1 1 d . . .
N3B N 0.17987(16) 0.94281(10) 0.71682(3) 0.0125(3) Uani 1 1 d . . .
N4B N 0.37678(16) 1.07485(10) 0.72444(3) 0.0125(3) Uani 1 1 d . . .
N5B N 0.50477(16) 0.89074(10) 0.72729(3) 0.0139(3) Uani 1 1 d . . .
N6B N 0.57065(17) 0.80171(10) 0.75819(3) 0.0172(3) Uani 1 1 d . . .
N7B N 0.28808(16) 1.04786(10) 0.67293(3) 0.0139(3) Uani 1 1 d . . .
N8B N 0.19161(17) 1.08871(10) 0.63722(3) 0.0158(3) Uani 1 1 d . . .
C1B C 0.20416(19) 0.79532(11) 0.68028(3) 0.0123(3) Uani 1 1 d . . .
C2B C 0.1826(2) 0.71931(12) 0.66470(3) 0.0164(4) Uani 1 1 d . . .
H2BA H 0.2554 0.7045 0.6544 0.020 Uiso 1 1 calc R . .
C3B C 0.0592(2) 0.66600(12) 0.66404(3) 0.0176(4) Uani 1 1 d . . .
H3BA H 0.0501 0.6146 0.6536 0.021 Uiso 1 1 calc R . .
C4B C -0.0525(2) 0.68612(13) 0.67841(4) 0.0188(4) Uani 1 1 d . . .
H4BA H -0.1372 0.6493 0.6779 0.023 Uiso 1 1 calc R . .
C5B C -0.0363(2) 0.76088(13) 0.69341(4) 0.0178(4) Uani 1 1 d . . .
H5BA H -0.1125 0.7758 0.7031 0.021 Uiso 1 1 calc R . .
C6B C 0.08902(19) 0.81631(12) 0.69502(3) 0.0143(4) Uani 1 1 d . . .
C7B C 0.15598(19) 1.00730(12) 0.73542(3) 0.0129(3) Uani 1 1 d . . .
C8B C 0.0401(2) 1.00115(13) 0.74985(3) 0.0175(4) Uani 1 1 d . . .
H8BA H -0.0303 0.9542 0.7470 0.021 Uiso 1 1 calc R . .
C9B C 0.0277(2) 1.06339(13) 0.76828(3) 0.0186(4) Uani 1 1 d . . .
H9BA H -0.0505 1.0590 0.7782 0.022 Uiso 1 1 calc R . .
C10B C 0.1314(2) 1.13247(13) 0.77217(3) 0.0176(4) Uani 1 1 d . . .
H10B H 0.1234 1.1749 0.7849 0.021 Uiso 1 1 calc R . .
C11B C 0.2457(2) 1.14034(12) 0.75786(3) 0.0146(4) Uani 1 1 d . . .
H11B H 0.3133 1.1890 0.7606 0.018 Uiso 1 1 calc R . .
C12B C 0.26322(19) 1.07705(12) 0.73925(3) 0.0129(3) Uani 1 1 d . . .
C13B C 0.6086(2) 1.09950(13) 0.75662(3) 0.0175(4) Uani 1 1 d . . .
H13D H 0.6988 1.1341 0.7597 0.026 Uiso 1 1 calc R . .
H13E H 0.6305 1.0337 0.7556 0.026 Uiso 1 1 calc R . .
H13F H 0.5465 1.1100 0.7697 0.026 Uiso 1 1 calc R . .
C14B C 0.5529(2) 0.73173(13) 0.67392(4) 0.0228(4) Uani 1 1 d . . .
H14D H 0.6362 0.7237 0.6644 0.034 Uiso 1 1 calc R . .
H14E H 0.4869 0.6795 0.6712 0.034 Uiso 1 1 calc R . .
H14F H 0.5863 0.7349 0.6909 0.034 Uiso 1 1 calc R . .
C15B C 0.4598(2) 0.84335(12) 0.74546(3) 0.0159(4) Uani 1 1 d . . .
H15B H 0.3617 0.8392 0.7491 0.019 Uiso 1 1 calc R . .
C16B C 0.6532(2) 0.87891(13) 0.72860(4) 0.0182(4) Uani 1 1 d . . .
H16B H 0.7163 0.9049 0.7179 0.022 Uiso 1 1 calc R . .
C17B C 0.6952(2) 0.82418(13) 0.74762(4) 0.0184(4) Uani 1 1 d . . .
H17B H 0.7909 0.8053 0.7526 0.022 Uiso 1 1 calc R . .
C18B C 0.5576(2) 0.74008(13) 0.77850(4) 0.0242(4) Uani 1 1 d . . .
H18D H 0.4906 0.6900 0.7738 0.036 Uiso 1 1 calc R . .
H18E H 0.5207 0.7746 0.7917 0.036 Uiso 1 1 calc R . .
H18F H 0.6527 0.7144 0.7836 0.036 Uiso 1 1 calc R . .
C19B C 0.2211(2) 1.01873(12) 0.65256(3) 0.0161(4) Uani 1 1 d . . .
H19B H 0.1970 0.9563 0.6492 0.019 Uiso 1 1 calc R . .
C20B C 0.3009(2) 1.14210(12) 0.67028(3) 0.0162(4) Uani 1 1 d . . .
H20B H 0.3438 1.1827 0.6820 0.019 Uiso 1 1 calc R . .
C21B C 0.2430(2) 1.16781(13) 0.64836(4) 0.0179(4) Uani 1 1 d . . .
H21B H 0.2388 1.2284 0.6420 0.022 Uiso 1 1 calc R . .
C22B C 0.1151(2) 1.08069(14) 0.61348(4) 0.0233(4) Uani 1 1 d . . .
H22D H 0.0941 1.0158 0.6100 0.035 Uiso 1 1 calc R . .
H22E H 0.1757 1.1056 0.6015 0.035 Uiso 1 1 calc R . .
H22F H 0.0243 1.1153 0.6131 0.035 Uiso 1 1 calc R . .
Co1C Co 0.09659(3) 0.791203(16) 0.544684(4) 0.01257(6) Uani 1 1 d . . .
S1C S 0.35580(5) 0.70524(3) 0.517813(9) 0.01821(10) Uani 1 1 d . . .
S2C S -0.12567(5) 0.93103(3) 0.532493(8) 0.01587(9) Uani 1 1 d . . .
O1C O 0.37807(18) 0.61454(10) 0.50794(3) 0.0273(3) Uani 1 1 d . . .
O2C O 0.28528(17) 0.77151(10) 0.50166(3) 0.0252(3) Uani 1 1 d . . .
O3C O -0.04660(16) 0.89482(9) 0.51319(2) 0.0220(3) Uani 1 1 d . . .
O4C O -0.28145(15) 0.93402(9) 0.52818(3) 0.0233(3) Uani 1 1 d . . .
N1C N 0.26908(17) 0.70458(10) 0.54110(3) 0.0163(3) Uani 1 1 d . . .
N2C N 0.12031(16) 0.73872(10) 0.57829(3) 0.0145(3) Uani 1 1 d . . .
N3C N 0.06489(17) 0.76061(10) 0.59747(3) 0.0166(3) Uani 1 1 d . . .
N4C N -0.06808(17) 0.86872(10) 0.55491(3) 0.0155(3) Uani 1 1 d . . .
N5C N 0.24652(17) 0.90309(11) 0.54854(3) 0.0166(3) Uani 1 1 d . . .
N6C N 0.38619(16) 1.02008(10) 0.54026(3) 0.0160(3) Uani 1 1 d . . .
N7C N -0.03179(17) 0.68349(10) 0.52820(3) 0.0154(3) Uani 1 1 d . . .
N8C N -0.18192(18) 0.60905(11) 0.50261(3) 0.0199(3) Uani 1 1 d . . .
C1C C 0.29801(19) 0.64583(12) 0.56043(3) 0.0138(4) Uani 1 1 d . . .
C2C C 0.3952(2) 0.57104(12) 0.56183(3) 0.0162(4) Uani 1 1 d . . .
H2CA H 0.4506 0.5578 0.5487 0.019 Uiso 1 1 calc R . .
C3C C 0.4106(2) 0.51666(13) 0.58211(4) 0.0188(4) Uani 1 1 d . . .
H3CA H 0.4766 0.4666 0.5827 0.023 Uiso 1 1 calc R . .
C4C C 0.3309(2) 0.53397(13) 0.60173(4) 0.0197(4) Uani 1 1 d . . .
H4CA H 0.3422 0.4958 0.6155 0.024 Uiso 1 1 calc R . .
C5C C 0.2358(2) 0.60712(13) 0.60096(3) 0.0174(4) Uani 1 1 d . . .
H5CA H 0.1815 0.6196 0.6142 0.021 Uiso 1 1 calc R . .
C6C C 0.21915(19) 0.66298(12) 0.58063(3) 0.0146(4) Uani 1 1 d . . .
C7C C -0.03979(19) 0.83107(12) 0.59744(3) 0.0154(4) Uani 1 1 d . . .
C8C C -0.0807(2) 0.84646(13) 0.62071(4) 0.0189(4) Uani 1 1 d . . .
H8CA H -0.0351 0.8116 0.6335 0.023 Uiso 1 1 calc R . .
C9C C -0.1843(2) 0.91002(14) 0.62567(4) 0.0220(4) Uani 1 1 d . . .
H9CA H -0.2097 0.9194 0.6415 0.026 Uiso 1 1 calc R . .
C10C C -0.2508(2) 0.96035(13) 0.60670(4) 0.0215(4) Uani 1 1 d . . .
H10C H -0.3222 1.0048 0.6097 0.026 Uiso 1 1 calc R . .
C11C C -0.2146(2) 0.94654(13) 0.58362(4) 0.0188(4) Uani 1 1 d . . .
H11C H -0.2635 0.9811 0.5711 0.023 Uiso 1 1 calc R . .
C12C C -0.10763(19) 0.88300(12) 0.57793(3) 0.0145(4) Uani 1 1 d . . .
C13C C -0.0664(2) 1.04492(13) 0.53820(4) 0.0224(4) Uani 1 1 d . . .
H13G H -0.0859 1.0822 0.5238 0.034 Uiso 1 1 calc R . .
H13H H 0.0377 1.0449 0.5428 0.034 Uiso 1 1 calc R . .
H13I H -0.1181 1.0709 0.5512 0.034 Uiso 1 1 calc R . .
C14C C 0.5285(2) 0.74931(16) 0.52703(4) 0.0308(5) Uani 1 1 d . . .
H14G H 0.5861 0.7544 0.5132 0.046 Uiso 1 1 calc R . .
H14H H 0.5771 0.7078 0.5388 0.046 Uiso 1 1 calc R . .
H14I H 0.5183 0.8102 0.5342 0.046 Uiso 1 1 calc R . .
C15C C 0.2903(2) 0.95671(12) 0.53151(4) 0.0174(4) Uani 1 1 d . . .
H15C H 0.2580 0.9512 0.5151 0.021 Uiso 1 1 calc R . .
C16C C 0.3199(2) 0.93327(14) 0.56932(4) 0.0215(4) Uani 1 1 d . . .
H16C H 0.3116 0.9076 0.5847 0.026 Uiso 1 1 calc R . .
C17C C 0.4064(2) 1.00561(14) 0.56449(4) 0.0223(4) Uani 1 1 d . . .
H17C H 0.4682 1.0393 0.5756 0.027 Uiso 1 1 calc R . .
C18C C 0.4592(2) 1.08912(13) 0.52645(4) 0.0202(4) Uani 1 1 d . . .
H18G H 0.4351 1.1508 0.5319 0.030 Uiso 1 1 calc R . .
H18H H 0.4273 1.0827 0.5095 0.030 Uiso 1 1 calc R . .
H18I H 0.5641 1.0799 0.5287 0.030 Uiso 1 1 calc R . .
C19C C -0.1256(2) 0.69096(13) 0.50940(4) 0.0199(4) Uani 1 1 d . . .
H19C H -0.1503 0.7474 0.5016 0.024 Uiso 1 1 calc R . .
C20C C -0.0272(2) 0.59055(13) 0.53351(4) 0.0189(4) Uani 1 1 d . . .
H20C H 0.0321 0.5633 0.5461 0.023 Uiso 1 1 calc R . .
C21C C -0.1202(2) 0.54410(13) 0.51793(4) 0.0198(4) Uani 1 1 d . . .
H21C H -0.1387 0.4798 0.5177 0.024 Uiso 1 1 calc R . .
C22C C -0.2887(3) 0.59192(16) 0.48257(4) 0.0319(5) Uani 1 1 d . . .
H22G H -0.3055 0.6487 0.4734 0.048 Uiso 1 1 calc R . .
H22H H -0.3796 0.5715 0.4886 0.048 Uiso 1 1 calc R . .
H22I H -0.2526 0.5441 0.4723 0.048 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
Co1A N3A 2.0194(15) . ?
Co1A N1A 2.0275(15) . ?
Co1A N4A 2.0711(15) . ?
Co1A N7A 2.1267(15) . ?
Co1A N5A 2.1279(15) . ?
S1A O1A 1.4468(14) . ?
S1A O2A 1.4535(14) . ?
S1A N1A 1.6087(15) . ?
S1A C14A 1.772(2) . ?
S2A O3A 1.4449(14) . ?
S2A O4A 1.4520(14) . ?
S2A N4A 1.5979(15) . ?
S2A C13A 1.7742(19) . ?
N1A C1A 1.385(2) . ?
N2A N3A 1.276(2) . ?
N2A C6A 1.405(2) . ?
N3A C7A 1.424(2) . ?
N4A C12A 1.391(2) . ?
N5A C15A 1.328(2) . ?
N5A C16A 1.386(2) . ?
N6A C15A 1.349(2) . ?
N6A C17A 1.378(2) . ?
N6A C18A 1.465(2) . ?
N7A C19A 1.325(2) . ?
N7A C20A 1.385(2) . ?
N8A C19A 1.347(2) . ?
N8A C21A 1.372(2) . ?
N8A C22A 1.464(2) . ?
C1A C2A 1.417(2) . ?
C1A C6A 1.431(2) . ?
C2A C3A 1.383(3) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.393(3) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.379(3) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.408(2) . ?
C5A H5AA 0.9500 . ?
C7A C8A 1.401(2) . ?
C7A C12A 1.422(3) . ?
C8A C9A 1.381(3) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.394(3) . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.385(3) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.413(3) . ?
C11A H11A 0.9500 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9500 . ?
C16A C17A 1.360(3) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9500 . ?
C20A C21A 1.363(3) . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9500 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
Co1B N1B 2.0144(15) . ?
Co1B N3B 2.0289(15) . ?
Co1B N4B 2.0719(15) . ?
Co1B N5B 2.1145(15) . ?
Co1B N7B 2.1255(15) . ?
S1B O1B 1.4431(15) . ?
S1B O2B 1.4564(14) . ?
S1B N1B 1.6110(16) . ?
S1B C14B 1.7691(19) . ?
S2B O3B 1.4442(14) . ?
S2B O4B 1.4521(14) . ?
S2B N4B 1.5960(15) . ?
S2B C13B 1.7776(19) . ?
N1B C1B 1.392(2) . ?
N2B N3B 1.272(2) . ?
N2B C6B 1.410(2) . ?
N3B C7B 1.435(2) . ?
N4B C12B 1.394(2) . ?
N5B C15B 1.327(2) . ?
N5B C16B 1.384(2) . ?
N6B C15B 1.349(2) . ?
N6B C17B 1.379(3) . ?
N6B C18B 1.464(2) . ?
N7B C19B 1.328(2) . ?
N7B C20B 1.384(2) . ?
N8B C19B 1.348(2) . ?
N8B C21B 1.377(2) . ?
N8B C22B 1.466(2) . ?
C1B C2B 1.414(2) . ?
C1B C6B 1.435(3) . ?
C2B C3B 1.381(3) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.394(3) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.376(3) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.411(3) . ?
C5B H5BA 0.9500 . ?
C7B C8B 1.400(3) . ?
C7B C12B 1.425(2) . ?
C8B C9B 1.387(3) . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.396(3) . ?
C9B H9BA 0.9500 . ?
C10B C11B 1.385(3) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.412(2) . ?
C11B H11B 0.9500 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15B 0.9500 . ?
C16B C17B 1.364(3) . ?
C16B H16B 0.9500 . ?
C17B H17B 0.9500 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19B 0.9500 . ?
C20B C21B 1.357(3) . ?
C20B H20B 0.9500 . ?
C21B H21B 0.9500 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
Co1C N4C 2.0180(16) . ?
Co1C N2C 2.0337(16) . ?
Co1C N1C 2.0585(15) . ?
Co1C N7C 2.1342(15) . ?
Co1C N5C 2.1399(16) . ?
S1C O2C 1.4447(14) . ?
S1C O1C 1.4516(14) . ?
S1C N1C 1.5899(17) . ?
S1C C14C 1.765(2) . ?
S2C O4C 1.4470(15) . ?
S2C O3C 1.4555(15) . ?
S2C N4C 1.6089(16) . ?
S2C C13C 1.7660(19) . ?
N1C C1C 1.392(2) . ?
N2C N3C 1.271(2) . ?
N2C C6C 1.432(2) . ?
N3C C7C 1.411(2) . ?
N4C C12C 1.389(2) . ?
N5C C15C 1.323(2) . ?
N5C C16C 1.377(3) . ?
N6C C15C 1.346(2) . ?
N6C C17C 1.377(3) . ?
N6C C18C 1.467(2) . ?
N7C C19C 1.320(2) . ?
N7C C20C 1.384(2) . ?
N8C C19C 1.343(2) . ?
N8C C21C 1.372(3) . ?
N8C C22C 1.462(3) . ?
C1C C2C 1.411(2) . ?
C1C C6C 1.420(3) . ?
C2C C3C 1.385(3) . ?
C2C H2CA 0.9500 . ?
C3C C4C 1.398(3) . ?
C3C H3CA 0.9500 . ?
C4C C5C 1.380(3) . ?
C4C H4CA 0.9500 . ?
C5C C6C 1.401(3) . ?
C5C H5CA 0.9500 . ?
C7C C8C 1.409(3) . ?
C7C C12C 1.435(3) . ?
C8C C9C 1.377(3) . ?
C8C H8CA 0.9500 . ?
C9C C10C 1.397(3) . ?
C9C H9CA 0.9500 . ?
C10C C11C 1.381(3) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.411(3) . ?
C11C H11C 0.9500 . ?
C13C H13G 0.9800 . ?
C13C H13H 0.9800 . ?
C13C H13I 0.9800 . ?
C14C H14G 0.9800 . ?
C14C H14H 0.9800 . ?
C14C H14I 0.9800 . ?
C15C H15C 0.9500 . ?
C16C C17C 1.363(3) . ?
C16C H16C 0.9500 . ?
C17C H17C 0.9500 . ?
C18C H18G 0.9800 . ?
C18C H18H 0.9800 . ?
C18C H18I 0.9800 . ?
C19C H19C 0.9500 . ?
C20C C21C 1.360(3) . ?
C20C H20C 0.9500 . ?
C21C H21C 0.9500 . ?
C22C H22G 0.9800 . ?
C22C H22H 0.9800 . ?
C22C H22I 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
N3A Co1A N1A 88.75(6) . . ?
N3A Co1A N4A 80.96(6) . . ?
N1A Co1A N4A 169.70(6) . . ?
N3A Co1A N7A 96.47(6) . . ?
N1A Co1A N7A 92.19(6) . . ?
N4A Co1A N7A 88.79(6) . . ?
N3A Co1A N5A 97.26(6) . . ?
N1A Co1A N5A 94.93(6) . . ?
N4A Co1A N5A 86.63(6) . . ?
N7A Co1A N5A 164.66(6) . . ?
O1A S1A O2A 116.90(8) . . ?
O1A S1A N1A 114.32(8) . . ?
O2A S1A N1A 102.75(8) . . ?
O1A S1A C14A 107.57(9) . . ?
O2A S1A C14A 106.65(9) . . ?
N1A S1A C14A 108.14(9) . . ?
O3A S2A O4A 116.65(9) . . ?
O3A S2A N4A 105.72(8) . . ?
O4A S2A N4A 112.61(8) . . ?
O3A S2A C13A 107.03(9) . . ?
O4A S2A C13A 106.53(9) . . ?
N4A S2A C13A 107.91(9) . . ?
C1A N1A S1A 124.17(13) . . ?
C1A N1A Co1A 128.24(12) . . ?
S1A N1A Co1A 106.81(8) . . ?
N3A N2A C6A 121.42(15) . . ?
N2A N3A C7A 114.31(14) . . ?
N2A N3A Co1A 131.75(12) . . ?
C7A N3A Co1A 113.91(11) . . ?
C12A N4A S2A 123.43(13) . . ?
C12A N4A Co1A 112.97(11) . . ?
S2A N4A Co1A 123.22(8) . . ?
C15A N5A C16A 105.13(15) . . ?
C15A N5A Co1A 125.03(12) . . ?
C16A N5A Co1A 128.93(12) . . ?
C15A N6A C17A 107.11(15) . . ?
C15A N6A C18A 126.11(17) . . ?
C17A N6A C18A 126.77(16) . . ?
C19A N7A C20A 105.22(15) . . ?
C19A N7A Co1A 128.75(13) . . ?
C20A N7A Co1A 125.79(12) . . ?
C19A N8A C21A 107.27(15) . . ?
C19A N8A C22A 125.93(16) . . ?
C21A N8A C22A 126.49(16) . . ?
N1A C1A C2A 123.86(16) . . ?
N1A C1A C6A 119.64(16) . . ?
C2A C1A C6A 116.50(16) . . ?
C3A C2A C1A 121.95(17) . . ?
C3A C2A H2AA 119.0 . . ?
C1A C2A H2AA 119.0 . . ?
C2A C3A C4A 121.24(18) . . ?
C2A C3A H3AA 119.4 . . ?
C4A C3A H3AA 119.4 . . ?
C5A C4A C3A 118.24(17) . . ?
C5A C4A H4AA 120.9 . . ?
C3A C4A H4AA 120.9 . . ?
C4A C5A C6A 122.23(17) . . ?
C4A C5A H5AA 118.9 . . ?
C6A C5A H5AA 118.9 . . ?
N2A C6A C5A 110.13(15) . . ?
N2A C6A C1A 130.01(16) . . ?
C5A C6A C1A 119.79(16) . . ?
C8A C7A C12A 121.58(17) . . ?
C8A C7A N3A 122.87(16) . . ?
C12A C7A N3A 115.55(15) . . ?
C9A C8A C7A 119.70(18) . . ?
C9A C8A H8AA 120.2 . . ?
C7A C8A H8AA 120.2 . . ?
C8A C9A C10A 119.70(18) . . ?
C8A C9A H9AA 120.1 . . ?
C10A C9A H9AA 120.1 . . ?
C11A C10A C9A 121.34(18) . . ?
C11A C10A H10A 119.3 . . ?
C9A C10A H10A 119.3 . . ?
C10A C11A C12A 120.65(18) . . ?
C10A C11A H11A 119.7 . . ?
C12A C11A H11A 119.7 . . ?
N4A C12A C11A 126.59(16) . . ?
N4A C12A C7A 116.41(16) . . ?
C11A C12A C7A 116.99(16) . . ?
S2A C13A H13A 109.5 . . ?
S2A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
S2A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
S1A C14A H14A 109.5 . . ?
S1A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
S1A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
N5A C15A N6A 111.68(16) . . ?
N5A C15A H15A 124.2 . . ?
N6A C15A H15A 124.2 . . ?
C17A C16A N5A 109.86(16) . . ?
C17A C16A H16A 125.1 . . ?
N5A C16A H16A 125.1 . . ?
C16A C17A N6A 106.21(16) . . ?
C16A C17A H17A 126.9 . . ?
N6A C17A H17A 126.9 . . ?
N6A C18A H18A 109.5 . . ?
N6A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
N6A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
N7A C19A N8A 111.65(17) . . ?
N7A C19A H19A 124.2 . . ?
N8A C19A H19A 124.2 . . ?
C21A C20A N7A 109.57(17) . . ?
C21A C20A H20A 125.2 . . ?
N7A C20A H20A 125.2 . . ?
C20A C21A N8A 106.28(17) . . ?
C20A C21A H21A 126.9 . . ?
N8A C21A H21A 126.9 . . ?
N8A C22A H22A 109.5 . . ?
N8A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
N8A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
N1B Co1B N3B 89.36(6) . . ?
N1B Co1B N4B 170.26(6) . . ?
N3B Co1B N4B 80.91(6) . . ?
N1B Co1B N5B 92.15(6) . . ?
N3B Co1B N5B 97.61(6) . . ?
N4B Co1B N5B 88.72(6) . . ?
N1B Co1B N7B 91.57(6) . . ?
N3B Co1B N7B 97.91(6) . . ?
N4B Co1B N7B 90.23(6) . . ?
N5B Co1B N7B 164.07(6) . . ?
O1B S1B O2B 117.24(8) . . ?
O1B S1B N1B 113.67(8) . . ?
O2B S1B N1B 102.88(8) . . ?
O1B S1B C14B 107.75(9) . . ?
O2B S1B C14B 106.59(9) . . ?
N1B S1B C14B 108.22(9) . . ?
O3B S2B O4B 116.20(8) . . ?
O3B S2B N4B 106.10(8) . . ?
O4B S2B N4B 113.25(8) . . ?
O3B S2B C13B 106.94(9) . . ?
O4B S2B C13B 106.37(9) . . ?
N4B S2B C13B 107.53(9) . . ?
C1B N1B S1B 124.21(13) . . ?
C1B N1B Co1B 127.43(12) . . ?
S1B N1B Co1B 107.86(8) . . ?
N3B N2B C6B 120.58(16) . . ?
N2B N3B C7B 114.62(15) . . ?
N2B N3B Co1B 131.65(13) . . ?
C7B N3B Co1B 113.68(11) . . ?
C12B N4B S2B 122.24(13) . . ?
C12B N4B Co1B 113.30(11) . . ?
S2B N4B Co1B 122.65(9) . . ?
C15B N5B C16B 105.42(15) . . ?
C15B N5B Co1B 125.07(13) . . ?
C16B N5B Co1B 129.46(13) . . ?
C15B N6B C17B 107.10(16) . . ?
C15B N6B C18B 125.60(17) . . ?
C17B N6B C18B 127.21(16) . . ?
C19B N7B C20B 105.15(15) . . ?
C19B N7B Co1B 125.62(12) . . ?
C20B N7B Co1B 129.10(13) . . ?
C19B N8B C21B 107.06(16) . . ?
C19B N8B C22B 125.58(16) . . ?
C21B N8B C22B 127.34(16) . . ?
N1B C1B C2B 123.43(16) . . ?
N1B C1B C6B 119.92(16) . . ?
C2B C1B C6B 116.64(16) . . ?
C3B C2B C1B 122.11(18) . . ?
C3B C2B H2BA 118.9 . . ?
C1B C2B H2BA 118.9 . . ?
C2B C3B C4B 121.26(18) . . ?
C2B C3B H3BA 119.4 . . ?
C4B C3B H3BA 119.4 . . ?
C5B C4B C3B 118.09(17) . . ?
C5B C4B H4BA 121.0 . . ?
C3B C4B H4BA 121.0 . . ?
C4B C5B C6B 122.65(18) . . ?
C4B C5B H5BA 118.7 . . ?
C6B C5B H5BA 118.7 . . ?
N2B C6B C5B 110.23(16) . . ?
N2B C6B C1B 130.54(16) . . ?
C5B C6B C1B 119.22(17) . . ?
C8B C7B C12B 121.12(17) . . ?
C8B C7B N3B 123.41(16) . . ?
C12B C7B N3B 115.40(15) . . ?
C9B C8B C7B 120.26(18) . . ?
C9B C8B H8BA 119.9 . . ?
C7B C8B H8BA 119.9 . . ?
C8B C9B C10B 119.32(18) . . ?
C8B C9B H9BA 120.3 . . ?
C10B C9B H9BA 120.3 . . ?
C11B C10B C9B 121.20(18) . . ?
C11B C10B H10B 119.4 . . ?
C9B C10B H10B 119.4 . . ?
C10B C11B C12B 120.95(17) . . ?
C10B C11B H11B 119.5 . . ?
C12B C11B H11B 119.5 . . ?
N4B C12B C11B 126.45(16) . . ?
N4B C12B C7B 116.42(16) . . ?
C11B C12B C7B 117.12(16) . . ?
S2B C13B H13D 109.5 . . ?
S2B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
S2B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
S1B C14B H14D 109.5 . . ?
S1B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
S1B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
N5B C15B N6B 111.67(17) . . ?
N5B C15B H15B 124.2 . . ?
N6B C15B H15B 124.2 . . ?
C17B C16B N5B 109.60(17) . . ?
C17B C16B H16B 125.2 . . ?
N5B C16B H16B 125.2 . . ?
C16B C17B N6B 106.21(16) . . ?
C16B C17B H17B 126.9 . . ?
N6B C17B H17B 126.9 . . ?
N6B C18B H18D 109.5 . . ?
N6B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
N6B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
N7B C19B N8B 111.63(16) . . ?
N7B C19B H19B 124.2 . . ?
N8B C19B H19B 124.2 . . ?
C21B C20B N7B 109.81(17) . . ?
C21B C20B H20B 125.1 . . ?
N7B C20B H20B 125.1 . . ?
C20B C21B N8B 106.35(16) . . ?
C20B C21B H21B 126.8 . . ?
N8B C21B H21B 126.8 . . ?
N8B C22B H22D 109.5 . . ?
N8B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
N8B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
N4C Co1C N2C 88.49(6) . . ?
N4C Co1C N1C 168.86(7) . . ?
N2C Co1C N1C 80.41(6) . . ?
N4C Co1C N7C 97.14(6) . . ?
N2C Co1C N7C 98.28(6) . . ?
N1C Co1C N7C 85.42(6) . . ?
N4C Co1C N5C 92.71(6) . . ?
N2C Co1C N5C 99.73(6) . . ?
N1C Co1C N5C 88.32(6) . . ?
N7C Co1C N5C 159.66(6) . . ?
O2C S1C O1C 115.86(9) . . ?
O2C S1C N1C 106.76(9) . . ?
O1C S1C N1C 113.96(9) . . ?
O2C S1C C14C 107.35(10) . . ?
O1C S1C C14C 106.78(11) . . ?
N1C S1C C14C 105.48(10) . . ?
O4C S2C O3C 116.19(9) . . ?
O4C S2C N4C 114.44(9) . . ?
O3C S2C N4C 102.99(8) . . ?
O4C S2C C13C 107.15(9) . . ?
O3C S2C C13C 107.85(9) . . ?
N4C S2C C13C 107.82(9) . . ?
C1C N1C S1C 124.61(13) . . ?
C1C N1C Co1C 113.73(12) . . ?
S1C N1C Co1C 121.64(9) . . ?
N3C N2C C6C 114.42(15) . . ?
N3C N2C Co1C 132.31(12) . . ?
C6C N2C Co1C 113.27(12) . . ?
N2C N3C C7C 120.30(16) . . ?
C12C N4C S2C 123.39(13) . . ?
C12C N4C Co1C 127.64(12) . . ?
S2C N4C Co1C 107.65(9) . . ?
C15C N5C C16C 105.48(16) . . ?
C15C N5C Co1C 127.48(13) . . ?
C16C N5C Co1C 127.03(13) . . ?
C15C N6C C17C 106.96(16) . . ?
C15C N6C C18C 126.44(17) . . ?
C17C N6C C18C 126.57(16) . . ?
C19C N7C C20C 105.11(16) . . ?
C19C N7C Co1C 126.69(13) . . ?
C20C N7C Co1C 128.02(13) . . ?
C19C N8C C21C 107.32(16) . . ?
C19C N8C C22C 126.49(17) . . ?
C21C N8C C22C 126.19(17) . . ?
N1C C1C C2C 126.84(17) . . ?
N1C C1C C6C 115.91(16) . . ?
C2C C1C C6C 117.25(17) . . ?
C3C C2C C1C 120.63(18) . . ?
C3C C2C H2CA 119.7 . . ?
C1C C2C H2CA 119.7 . . ?
C2C C3C C4C 121.34(17) . . ?
C2C C3C H3CA 119.3 . . ?
C4C C3C H3CA 119.3 . . ?
C5C C4C C3C 119.37(18) . . ?
C5C C4C H4CA 120.3 . . ?
C3C C4C H4CA 120.3 . . ?
C4C C5C C6C 120.05(18) . . ?
C4C C5C H5CA 120.0 . . ?
C6C C5C H5CA 120.0 . . ?
C5C C6C C1C 121.35(17) . . ?
C5C C6C N2C 123.28(17) . . ?
C1C C6C N2C 115.34(16) . . ?
C8C C7C N3C 110.46(16) . . ?
C8C C7C C12C 119.48(17) . . ?
N3C C7C C12C 130.03(17) . . ?
C9C C8C C7C 122.56(18) . . ?
C9C C8C H8CA 118.7 . . ?
C7C C8C H8CA 118.7 . . ?
C8C C9C C10C 118.03(19) . . ?
C8C C9C H9CA 121.0 . . ?
C10C C9C H9CA 121.0 . . ?
C11C C10C C9C 121.07(18) . . ?
C11C C10C H10C 119.5 . . ?
C9C C10C H10C 119.5 . . ?
C10C C11C C12C 122.41(18) . . ?
C10C C11C H11C 118.8 . . ?
C12C C11C H11C 118.8 . . ?
N4C C12C C11C 123.47(17) . . ?
N4C C12C C7C 120.09(16) . . ?
C11C C12C C7C 116.43(17) . . ?
S2C C13C H13G 109.5 . . ?
S2C C13C H13H 109.5 . . ?
H13G C13C H13H 109.5 . . ?
S2C C13C H13I 109.5 . . ?
H13G C13C H13I 109.5 . . ?
H13H C13C H13I 109.5 . . ?
S1C C14C H14G 109.5 . . ?
S1C C14C H14H 109.5 . . ?
H14G C14C H14H 109.5 . . ?
S1C C14C H14I 109.5 . . ?
H14G C14C H14I 109.5 . . ?
H14H C14C H14I 109.5 . . ?
N5C C15C N6C 111.73(17) . . ?
N5C C15C H15C 124.1 . . ?
N6C C15C H15C 124.1 . . ?
C17C C16C N5C 109.64(18) . . ?
C17C C16C H16C 125.2 . . ?
N5C C16C H16C 125.2 . . ?
C16C C17C N6C 106.19(17) . . ?
C16C C17C H17C 126.9 . . ?
N6C C17C H17C 126.9 . . ?
N6C C18C H18G 109.5 . . ?
N6C C18C H18H 109.5 . . ?
H18G C18C H18H 109.5 . . ?
N6C C18C H18I 109.5 . . ?
H18G C18C H18I 109.5 . . ?
H18H C18C H18I 109.5 . . ?
N7C C19C N8C 111.82(17) . . ?
N7C C19C H19C 124.1 . . ?
N8C C19C H19C 124.1 . . ?
C21C C20C N7C 109.78(17) . . ?
C21C C20C H20C 125.1 . . ?
N7C C20C H20C 125.1 . . ?
C20C C21C N8C 105.97(17) . . ?
C20C C21C H21C 127.0 . . ?
N8C C21C H21C 127.0 . . ?
N8C C22C H22G 109.5 . . ?
N8C C22C H22H 109.5 . . ?
H22G C22C H22H 109.5 . . ?
N8C C22C H22I 109.5 . . ?
H22G C22C H22I 109.5 . . ?
H22H C22C H22I 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.40
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.067
####################################################################### 
# 
# 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_FO6481
_database_code_depnum_ccdc_archive 'CCDC 1894916'
_audit_update_record             
;
2019-01-31 deposited with the CCDC.	2019-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H34 Co N8 O4 S2'
_chemical_formula_sum            'C34 H34 Co N8 O4 S2'
_chemical_formula_weight         741.74

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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.2159(2)
_cell_length_b                   12.0557(4)
_cell_length_c                   16.1593(5)
_cell_angle_alpha                90.159(3)
_cell_angle_beta                 105.367(3)
_cell_angle_gamma                105.575(1)
_cell_volume                     1662.32(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    20848
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.082
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             770
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6545
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20848
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_sigmaI/netI    0.0946
_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       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7540
_reflns_number_gt                5203
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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)+(0.0000P)²+5.3692P] 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         7540
_refine_ls_number_parameters     446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.1424
_refine_ls_wR_factor_gt          0.1257
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.002
_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 0.73331(6) 0.49444(5) 0.75572(3) 0.01644(14) Uani 1 1 d . . .
S1 S 0.70566(12) 0.23055(9) 0.79790(7) 0.0204(2) Uani 1 1 d . . .
S2 S 0.73697(12) 0.70382(9) 0.85186(7) 0.0202(2) Uani 1 1 d . . .
O1 O 0.8173(3) 0.1630(3) 0.8126(2) 0.0279(7) Uani 1 1 d . . .
O2 O 0.6982(3) 0.2911(3) 0.87356(18) 0.0278(7) Uani 1 1 d . . .
O3 O 0.7567(4) 0.6051(3) 0.90075(19) 0.0284(7) Uani 1 1 d . . .
O4 O 0.6064(3) 0.7467(3) 0.85595(19) 0.0260(7) Uani 1 1 d . . .
N1 N 0.7308(4) 0.6618(3) 0.7564(2) 0.0191(7) Uani 1 1 d . . .
N2 N 0.7264(4) 0.5759(3) 0.5778(2) 0.0269(8) Uani 1 1 d . . .
N3 N 0.7357(4) 0.4987(3) 0.6306(2) 0.0219(8) Uani 1 1 d . . .
N4 N 0.7290(4) 0.3245(3) 0.7307(2) 0.0199(7) Uani 1 1 d . . .
N5 N 0.4902(4) 0.4449(3) 0.7395(2) 0.0197(7) Uani 1 1 d . . .
N6 N 0.2559(4) 0.3582(3) 0.7541(2) 0.0220(8) Uani 1 1 d . . .
N7 N 0.9797(4) 0.5385(3) 0.8020(2) 0.0197(7) Uani 1 1 d . . .
N8 N 1.2212(4) 0.5726(3) 0.8848(2) 0.0201(7) Uani 1 1 d . . .
C1 C 0.6840(4) 0.7178(3) 0.6829(3) 0.0192(8) Uani 1 1 d . . .
C2 C 0.6320(5) 0.8170(4) 0.6825(3) 0.0230(9) Uani 1 1 d . . .
H2A H 0.6218 0.8461 0.7347 0.028 Uiso 1 1 calc R . .
C3 C 0.5953(5) 0.8738(4) 0.6095(3) 0.0283(10) Uani 1 1 d . . .
H3A H 0.5589 0.9400 0.6123 0.034 Uiso 1 1 calc R . .
C4 C 0.6106(6) 0.8361(4) 0.5317(3) 0.0335(11) Uani 1 1 d . . .
H4A H 0.5889 0.8772 0.4819 0.040 Uiso 1 1 calc R . .
C5 C 0.6573(5) 0.7390(4) 0.5289(3) 0.0295(10) Uani 1 1 d . . .
H5A H 0.6677 0.7129 0.4759 0.035 Uiso 1 1 calc R . .
C6 C 0.6913(5) 0.6745(4) 0.6013(3) 0.0232(9) Uani 1 1 d . . .
C7 C 0.7655(5) 0.3969(4) 0.5976(3) 0.0224(9) Uani 1 1 d . . .
C8 C 0.7990(5) 0.3871(4) 0.5198(3) 0.0309(11) Uani 1 1 d . . .
H8A H 0.8072 0.4508 0.4852 0.037 Uiso 1 1 calc R . .
C9 C 0.8206(6) 0.2869(5) 0.4919(3) 0.0376(12) Uani 1 1 d . . .
H9A H 0.8431 0.2808 0.4382 0.045 Uiso 1 1 calc R . .
C10 C 0.8091(5) 0.1929(4) 0.5436(3) 0.0325(11) Uani 1 1 d . . .
H10A H 0.8223 0.1228 0.5242 0.039 Uiso 1 1 calc R . .
C11 C 0.7788(5) 0.2016(4) 0.6225(3) 0.0251(9) Uani 1 1 d . . .
H11A H 0.7727 0.1377 0.6570 0.030 Uiso 1 1 calc R . .
C12 C 0.7569(4) 0.3047(3) 0.6521(3) 0.0192(9) Uani 1 1 d . . .
C13 C 0.5176(5) 0.1309(3) 0.7546(3) 0.0192(8) Uani 1 1 d . . .
C14 C 0.4029(5) 0.1597(4) 0.6913(3) 0.0242(9) Uani 1 1 d . . .
H14A H 0.4264 0.2310 0.6659 0.029 Uiso 1 1 calc R . .
C15 C 0.2535(5) 0.0840(4) 0.6650(3) 0.0294(10) Uani 1 1 d . . .
H15A H 0.1752 0.1043 0.6215 0.035 Uiso 1 1 calc R . .
C16 C 0.2158(5) -0.0209(4) 0.7009(3) 0.0295(11) Uani 1 1 d . . .
C17 C 0.3339(5) -0.0499(4) 0.7625(3) 0.0311(11) Uani 1 1 d . . .
H17A H 0.3111 -0.1221 0.7866 0.037 Uiso 1 1 calc R . .
C18 C 0.4837(5) 0.0241(4) 0.7893(3) 0.0266(10) Uani 1 1 d . . .
H18A H 0.5632 0.0025 0.8312 0.032 Uiso 1 1 calc R . .
C19 C 0.0500(6) -0.1005(4) 0.6741(4) 0.0437(14) Uani 1 1 d . . .
H19A H 0.0361 -0.1558 0.7176 0.066 Uiso 1 1 calc R . .
H19B H 0.0316 -0.1424 0.6186 0.066 Uiso 1 1 calc R . .
H19C H -0.0248 -0.0547 0.6688 0.066 Uiso 1 1 calc R . .
C20 C 0.9102(4) 0.8182(3) 0.8904(2) 0.0184(8) Uani 1 1 d . . .
C21 C 1.0484(5) 0.7940(4) 0.9326(3) 0.0239(9) Uani 1 1 d . . .
H21A H 1.0485 0.7168 0.9442 0.029 Uiso 1 1 calc R . .
C22 C 1.1868(5) 0.8825(4) 0.9579(3) 0.0273(10) Uani 1 1 d . . .
H22A H 1.2814 0.8654 0.9870 0.033 Uiso 1 1 calc R . .
C23 C 1.1892(5) 0.9959(4) 0.9414(3) 0.0208(9) Uani 1 1 d . . .
C24 C 1.0487(5) 1.0198(4) 0.9020(3) 0.0217(9) Uani 1 1 d . . .
H24A H 1.0479 1.0975 0.8927 0.026 Uiso 1 1 calc R . .
C25 C 0.9093(5) 0.9318(3) 0.8758(3) 0.0208(9) Uani 1 1 d . . .
H25A H 0.8142 0.9491 0.8481 0.025 Uiso 1 1 calc R . .
C26 C 1.3395(5) 1.0937(4) 0.9666(3) 0.0302(10) Uani 1 1 d . . .
H26A H 1.3201 1.1610 0.9911 0.045 Uiso 1 1 calc R . .
H26B H 1.3761 1.1143 0.9155 0.045 Uiso 1 1 calc R . .
H26C H 1.4196 1.0690 1.0094 0.045 Uiso 1 1 calc R . .
C27 C 0.4122(5) 0.3890(3) 0.7916(3) 0.0198(9) Uani 1 1 d . . .
H27A H 0.4597 0.3726 0.8482 0.024 Uiso 1 1 calc R . .
C28 C 0.3776(5) 0.4504(4) 0.6647(3) 0.0230(9) Uani 1 1 d . . .
H28A H 0.3981 0.4860 0.6150 0.028 Uiso 1 1 calc R . .
C29 C 0.2336(5) 0.3971(4) 0.6734(3) 0.0235(9) Uani 1 1 d . . .
H29A H 0.1360 0.3885 0.6316 0.028 Uiso 1 1 calc R . .
C30 C 0.1363(5) 0.2897(4) 0.7914(3) 0.0298(10) Uani 1 1 d . . .
H30A H 0.1789 0.2935 0.8541 0.045 Uiso 1 1 calc R . .
H30B H 0.1044 0.2092 0.7677 0.045 Uiso 1 1 calc R . .
H30C H 0.0452 0.3205 0.7776 0.045 Uiso 1 1 calc R . .
C31 C 1.0687(5) 0.5221(4) 0.8765(3) 0.0214(9) Uani 1 1 d . . .
H31A H 1.0299 0.4798 0.9193 0.026 Uiso 1 1 calc R . .
C32 C 1.0818(5) 0.6023(4) 0.7594(3) 0.0254(10) Uani 1 1 d . . .
H32A H 1.0518 0.6269 0.7032 0.030 Uiso 1 1 calc R . .
C33 C 1.2317(5) 0.6247(4) 0.8101(3) 0.0249(10) Uani 1 1 d . . .
H33A H 1.3242 0.6674 0.7967 0.030 Uiso 1 1 calc R . .
C34 C 1.3536(5) 0.5775(4) 0.9601(3) 0.0283(10) Uani 1 1 d . . .
H34A H 1.3234 0.5147 0.9960 0.042 Uiso 1 1 calc R . .
H34B H 1.3829 0.6519 0.9937 0.042 Uiso 1 1 calc R . .
H34C H 1.4429 0.5692 0.9412 0.042 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 N1 2.024(3) . ?
Co1 N3 2.028(3) . ?
Co1 N4 2.075(3) . ?
Co1 N5 2.101(3) . ?
Co1 N7 2.109(3) . ?
S1 O1 1.449(3) . ?
S1 O2 1.449(3) . ?
S1 N4 1.584(3) . ?
S1 C13 1.781(4) . ?
S2 O4 1.448(3) . ?
S2 O3 1.456(3) . ?
S2 N1 1.605(3) . ?
S2 C20 1.768(4) . ?
N1 C1 1.392(5) . ?
N2 N3 1.269(5) . ?
N2 C6 1.389(5) . ?
N3 C7 1.457(5) . ?
N4 C12 1.393(5) . ?
N5 C27 1.321(5) . ?
N5 C28 1.383(5) . ?
N6 C27 1.352(5) . ?
N6 C29 1.370(5) . ?
N6 C30 1.459(5) . ?
N7 C31 1.313(5) . ?
N7 C32 1.381(5) . ?
N8 C31 1.343(5) . ?
N8 C33 1.376(5) . ?
N8 C34 1.466(5) . ?
C1 C2 1.403(6) . ?
C1 C6 1.442(6) . ?
C2 C3 1.376(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.390(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.356(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.418(6) . ?
C5 H5A 0.9500 . ?
C7 C8 1.384(6) . ?
C7 C12 1.418(6) . ?
C8 C9 1.370(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.408(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.384(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.414(6) . ?
C11 H11A 0.9500 . ?
C13 C14 1.382(6) . ?
C13 C18 1.397(6) . ?
C14 C15 1.387(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.390(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.389(7) . ?
C16 C19 1.517(6) . ?
C17 C18 1.382(6) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.383(6) . ?
C20 C25 1.392(6) . ?
C21 C22 1.387(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.389(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.389(6) . ?
C23 C26 1.515(6) . ?
C24 C25 1.390(5) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9500 . ?
C28 C29 1.355(6) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9500 . ?
C32 C33 1.360(6) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
N1 Co1 N3 89.02(14) . . ?
N1 Co1 N4 169.41(13) . . ?
N3 Co1 N4 80.53(14) . . ?
N1 Co1 N5 89.18(13) . . ?
N3 Co1 N5 99.69(13) . . ?
N4 Co1 N5 90.87(13) . . ?
N1 Co1 N7 92.78(13) . . ?
N3 Co1 N7 93.39(13) . . ?
N4 Co1 N7 89.58(13) . . ?
N5 Co1 N7 166.80(13) . . ?
O1 S1 O2 115.94(18) . . ?
O1 S1 N4 114.33(18) . . ?
O2 S1 N4 105.86(18) . . ?
O1 S1 C13 106.19(19) . . ?
O2 S1 C13 106.72(18) . . ?
N4 S1 C13 107.28(19) . . ?
O4 S2 O3 116.64(18) . . ?
O4 S2 N1 113.87(18) . . ?
O3 S2 N1 103.31(18) . . ?
O4 S2 C20 107.59(18) . . ?
O3 S2 C20 107.68(19) . . ?
N1 S2 C20 107.28(18) . . ?
C1 N1 S2 124.7(3) . . ?
C1 N1 Co1 124.5(3) . . ?
S2 N1 Co1 108.11(18) . . ?
N3 N2 C6 119.0(4) . . ?
N2 N3 C7 114.2(3) . . ?
N2 N3 Co1 132.3(3) . . ?
C7 N3 Co1 113.3(3) . . ?
C12 N4 S1 124.5(3) . . ?
C12 N4 Co1 113.2(3) . . ?
S1 N4 Co1 122.25(19) . . ?
C27 N5 C28 105.7(3) . . ?
C27 N5 Co1 128.3(3) . . ?
C28 N5 Co1 125.4(3) . . ?
C27 N6 C29 107.1(3) . . ?
C27 N6 C30 125.7(4) . . ?
C29 N6 C30 127.1(4) . . ?
C31 N7 C32 105.4(3) . . ?
C31 N7 Co1 129.8(3) . . ?
C32 N7 Co1 124.6(3) . . ?
C31 N8 C33 107.3(3) . . ?
C31 N8 C34 127.3(4) . . ?
C33 N8 C34 125.3(3) . . ?
N1 C1 C2 124.3(4) . . ?
N1 C1 C6 119.3(4) . . ?
C2 C1 C6 116.4(4) . . ?
C3 C2 C1 122.6(4) . . ?
C3 C2 H2A 118.7 . . ?
C1 C2 H2A 118.7 . . ?
C2 C3 C4 121.1(4) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C5 C4 C3 118.1(4) . . ?
C5 C4 H4A 121.0 . . ?
C3 C4 H4A 121.0 . . ?
C4 C5 C6 123.3(4) . . ?
C4 C5 H5A 118.3 . . ?
C6 C5 H5A 118.3 . . ?
N2 C6 C5 110.4(4) . . ?
N2 C6 C1 131.3(4) . . ?
C5 C6 C1 118.3(4) . . ?
C8 C7 C12 121.1(4) . . ?
C8 C7 N3 124.5(4) . . ?
C12 C7 N3 114.4(4) . . ?
C9 C8 C7 121.0(4) . . ?
C9 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C8 C9 C10 119.2(4) . . ?
C8 C9 H9A 120.4 . . ?
C10 C9 H9A 120.4 . . ?
C11 C10 C9 120.7(4) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C10 C11 C12 120.6(4) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
N4 C12 C11 125.8(4) . . ?
N4 C12 C7 116.9(4) . . ?
C11 C12 C7 117.4(4) . . ?
C14 C13 C18 119.8(4) . . ?
C14 C13 S1 121.4(3) . . ?
C18 C13 S1 118.7(3) . . ?
C13 C14 C15 119.6(4) . . ?
C13 C14 H14A 120.2 . . ?
C15 C14 H14A 120.2 . . ?
C14 C15 C16 121.5(4) . . ?
C14 C15 H15A 119.3 . . ?
C16 C15 H15A 119.3 . . ?
C17 C16 C15 118.0(4) . . ?
C17 C16 C19 121.2(4) . . ?
C15 C16 C19 120.8(5) . . ?
C18 C17 C16 121.4(4) . . ?
C18 C17 H17A 119.3 . . ?
C16 C17 H17A 119.3 . . ?
C17 C18 C13 119.6(4) . . ?
C17 C18 H18A 120.2 . . ?
C13 C18 H18A 120.2 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 120.0(4) . . ?
C21 C20 S2 119.6(3) . . ?
C25 C20 S2 120.4(3) . . ?
C20 C21 C22 119.9(4) . . ?
C20 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C21 C22 C23 120.9(4) . . ?
C21 C22 H22A 119.5 . . ?
C23 C22 H22A 119.5 . . ?
C24 C23 C22 118.6(4) . . ?
C24 C23 C26 119.5(4) . . ?
C22 C23 C26 121.9(4) . . ?
C23 C24 C25 121.0(4) . . ?
C23 C24 H24A 119.5 . . ?
C25 C24 H24A 119.5 . . ?
C24 C25 C20 119.5(4) . . ?
C24 C25 H25A 120.3 . . ?
C20 C25 H25A 120.3 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C27 N6 111.2(4) . . ?
N5 C27 H27A 124.4 . . ?
N6 C27 H27A 124.4 . . ?
C29 C28 N5 109.3(4) . . ?
C29 C28 H28A 125.3 . . ?
N5 C28 H28A 125.3 . . ?
C28 C29 N6 106.7(4) . . ?
C28 C29 H29A 126.7 . . ?
N6 C29 H29A 126.7 . . ?
N6 C30 H30A 109.5 . . ?
N6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 C31 N8 111.8(4) . . ?
N7 C31 H31A 124.1 . . ?
N8 C31 H31A 124.1 . . ?
C33 C32 N7 109.9(4) . . ?
C33 C32 H32A 125.1 . . ?
N7 C32 H32A 125.1 . . ?
C32 C33 N8 105.6(4) . . ?
C32 C33 H33A 127.2 . . ?
N8 C33 H33A 127.2 . . ?
N8 C34 H34A 109.5 . . ?
N8 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N8 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.105
####################################################################### 
# 
# 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_FO6423
_database_code_depnum_ccdc_archive 'CCDC 1894917'
_audit_update_record             
;
2019-01-31 deposited with the CCDC.	2019-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H32 Co N6 O4 S2, C H4 O'
_chemical_formula_sum            'C37 H36 Co N6 O5 S2'
_chemical_formula_weight         767.77

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           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'

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'

_cell_length_a                   25.0084(5)
_cell_length_b                   9.5461(2)
_cell_length_c                   14.8410(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3543.03(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    41560
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.092
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1596
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7001
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41560
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         27.48
_reflns_number_total             8081
_reflns_number_gt                6855
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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)+(0.0322P)²+4.6776P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.124(16)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         8081
_refine_ls_number_parameters     464
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1071
_refine_ls_wR_factor_gt          0.0994
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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
Co1 Co 0.355787(18) 0.26986(4) 0.55638(4) 0.02318(10) Uani 1 1 d . . .
S1 S 0.46813(3) 0.15115(8) 0.54851(8) 0.02851(19) Uani 1 1 d . . .
S2 S 0.27388(4) 0.35892(8) 0.70963(6) 0.02526(18) Uani 1 1 d . . .
O1 O 0.48170(11) 0.0044(2) 0.53746(19) 0.0355(7) Uani 1 1 d . . .
O2 O 0.45111(12) 0.1930(3) 0.6378(2) 0.0376(7) Uani 1 1 d . . .
O3 O 0.31682(12) 0.2804(3) 0.7509(2) 0.0375(7) Uani 1 1 d . . .
O4 O 0.26641(11) 0.5006(2) 0.74151(17) 0.0291(6) Uani 1 1 d . . .
N1 N 0.41995(14) 0.2029(3) 0.4848(2) 0.0328(7) Uani 1 1 d . . .
N2 N 0.3291(2) 0.2939(5) 0.3575(3) 0.0585(13) Uani 1 1 d . . .
N3 N 0.32104(14) 0.3142(3) 0.4363(2) 0.0358(8) Uani 1 1 d . . .
N4 N 0.28450(13) 0.3472(3) 0.6043(2) 0.0277(7) Uani 1 1 d . . .
N5 N 0.39025(12) 0.4692(3) 0.5872(2) 0.0235(6) Uani 1 1 d . . .
N6 N 0.33202(11) 0.0576(3) 0.5817(2) 0.0241(6) Uani 1 1 d . . .
C1 C 0.41823(17) 0.1747(4) 0.3926(3) 0.0352(9) Uani 1 1 d . . .
C2 C 0.45917(19) 0.1036(4) 0.3448(3) 0.0432(10) Uani 1 1 d . . .
H2A H 0.4896 0.0720 0.3775 0.052 Uiso 1 1 calc R . .
C3 C 0.4571(2) 0.0783(6) 0.2543(4) 0.0587(14) Uani 1 1 d . . .
H3A H 0.4860 0.0296 0.2269 0.070 Uiso 1 1 calc R . .
C4 C 0.4154(3) 0.1201(6) 0.2013(4) 0.0730(17) Uani 1 1 d . . .
H4A H 0.4144 0.1010 0.1385 0.088 Uiso 1 1 calc R . .
C5 C 0.3759(3) 0.1895(6) 0.2428(4) 0.0647(17) Uani 1 1 d . . .
H5A H 0.3468 0.2210 0.2071 0.078 Uiso 1 1 calc R . .
C6 C 0.3744(2) 0.2198(5) 0.3376(4) 0.0528(13) Uani 1 1 d . . .
C7 C 0.26954(18) 0.4051(4) 0.4515(3) 0.0412(10) Uani 1 1 d . . .
C8 C 0.2435(2) 0.4716(6) 0.3849(4) 0.0592(15) Uani 1 1 d . . .
H8A H 0.2554 0.4610 0.3245 0.071 Uiso 1 1 calc R . .
C9 C 0.1997(3) 0.5550(6) 0.4028(3) 0.0649(18) Uani 1 1 d . . .
H9A H 0.1820 0.6024 0.3551 0.078 Uiso 1 1 calc R . .
C10 C 0.1810(2) 0.5698(5) 0.4943(3) 0.0462(12) Uani 1 1 d . . .
H10A H 0.1505 0.6256 0.5076 0.055 Uiso 1 1 calc R . .
C11 C 0.20798(15) 0.5016(3) 0.5618(3) 0.0308(8) Uani 1 1 d . . .
H11A H 0.1961 0.5103 0.6224 0.037 Uiso 1 1 calc R . .
C12 C 0.25316(16) 0.4190(3) 0.5423(3) 0.0309(8) Uani 1 1 d . . .
C13 C 0.52541(15) 0.2488(4) 0.5176(3) 0.0273(8) Uani 1 1 d . . .
C14 C 0.52310(16) 0.3927(4) 0.5168(3) 0.0393(10) Uani 1 1 d . . .
H14A H 0.4911 0.4388 0.5345 0.047 Uiso 1 1 calc R . .
C15 C 0.56665(17) 0.4704(4) 0.4906(3) 0.0426(11) Uani 1 1 d . . .
H15A H 0.5640 0.5696 0.4886 0.051 Uiso 1 1 calc R . .
C16 C 0.61454(15) 0.4063(4) 0.4670(3) 0.0293(8) Uani 1 1 d . . .
C17 C 0.61714(16) 0.2615(4) 0.4698(3) 0.0380(10) Uani 1 1 d . . .
H17A H 0.6495 0.2156 0.4538 0.046 Uiso 1 1 calc R . .
C18 C 0.57292(17) 0.1823(4) 0.4956(3) 0.0367(9) Uani 1 1 d . . .
H18A H 0.5753 0.0831 0.4982 0.044 Uiso 1 1 calc R . .
C19 C 0.66230(17) 0.4924(4) 0.4408(3) 0.0420(10) Uani 1 1 d . . .
H19A H 0.6854 0.4374 0.4008 0.063 Uiso 1 1 calc R . .
H19B H 0.6823 0.5187 0.4950 0.063 Uiso 1 1 calc R . .
H19C H 0.6504 0.5771 0.4094 0.063 Uiso 1 1 calc R . .
C20 C 0.21223(15) 0.2700(4) 0.7293(2) 0.0271(8) Uani 1 1 d . . .
C21 C 0.20240(15) 0.1426(4) 0.6878(3) 0.0307(8) Uani 1 1 d . . .
H21A H 0.2289 0.1012 0.6504 0.037 Uiso 1 1 calc R . .
C22 C 0.15382(15) 0.0757(4) 0.7010(3) 0.0329(8) Uani 1 1 d . . .
H22A H 0.1476 -0.0124 0.6732 0.039 Uiso 1 1 calc R . .
C23 C 0.11406(16) 0.1353(4) 0.7543(3) 0.0364(9) Uani 1 1 d . . .
C24 C 0.12506(19) 0.2623(5) 0.7951(3) 0.0473(11) Uani 1 1 d . . .
H24A H 0.0988 0.3034 0.8331 0.057 Uiso 1 1 calc R . .
C25 C 0.17319(18) 0.3312(4) 0.7823(3) 0.0361(9) Uani 1 1 d . . .
H25A H 0.1793 0.4198 0.8096 0.043 Uiso 1 1 calc R . .
C26 C 0.06044(19) 0.0622(6) 0.7650(4) 0.0556(13) Uani 1 1 d . . .
H26A H 0.0486 0.0696 0.8278 0.083 Uiso 1 1 calc R . .
H26B H 0.0642 -0.0368 0.7487 0.083 Uiso 1 1 calc R . .
H26C H 0.0340 0.1066 0.7255 0.083 Uiso 1 1 calc R . .
C27 C 0.40924(15) 0.4950(4) 0.6704(3) 0.0282(8) Uani 1 1 d . . .
H27A H 0.4040 0.4264 0.7159 0.034 Uiso 1 1 calc R . .
C28 C 0.43600(15) 0.6168(4) 0.6926(3) 0.0331(9) Uani 1 1 d . . .
H28A H 0.4491 0.6311 0.7520 0.040 Uiso 1 1 calc R . .
C29 C 0.44328(15) 0.7174(4) 0.6268(3) 0.0331(9) Uani 1 1 d . . .
H29A H 0.4623 0.8012 0.6398 0.040 Uiso 1 1 calc R . .
C30 C 0.42250(14) 0.6944(3) 0.5417(3) 0.0313(9) Uani 1 1 d . . .
H30A H 0.4264 0.7629 0.4957 0.038 Uiso 1 1 calc R . .
C31 C 0.39601(14) 0.5701(4) 0.5246(2) 0.0274(8) Uani 1 1 d . . .
H31A H 0.3813 0.5553 0.4664 0.033 Uiso 1 1 calc R . .
C32 C 0.34226(16) -0.0044(4) 0.6609(2) 0.0284(8) Uani 1 1 d . . .
H32A H 0.3631 0.0449 0.7041 0.034 Uiso 1 1 calc R . .
C33 C 0.32379(16) -0.1370(4) 0.6826(3) 0.0347(9) Uani 1 1 d . . .
H33A H 0.3307 -0.1759 0.7403 0.042 Uiso 1 1 calc R . .
C34 C 0.29542(16) -0.2115(4) 0.6197(3) 0.0370(10) Uani 1 1 d . . .
H34A H 0.2826 -0.3030 0.6329 0.044 Uiso 1 1 calc R . .
C35 C 0.28577(15) -0.1509(4) 0.5366(3) 0.0379(10) Uani 1 1 d . . .
H35A H 0.2668 -0.2009 0.4914 0.046 Uiso 1 1 calc R . .
C36 C 0.30425(15) -0.0153(4) 0.5201(3) 0.0288(8) Uani 1 1 d . . .
H36A H 0.2969 0.0269 0.4635 0.035 Uiso 1 1 calc R . .
O1M O 0.55456(18) -0.1855(4) 0.4596(3) 0.0802(13) Uani 1 1 d . . .
H1OM H 0.5306 -0.1314 0.4788 0.120 Uiso 1 1 calc R . .
C1M C 0.5570(3) -0.1767(8) 0.3611(5) 0.088(2) Uani 1 1 d . . .
H1M1 H 0.5662 -0.0809 0.3432 0.132 Uiso 1 1 calc R . .
H1M2 H 0.5221 -0.2019 0.3357 0.132 Uiso 1 1 calc R . .
H1M3 H 0.5843 -0.2415 0.3386 0.132 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 N1 2.028(3) . ?
Co1 N3 2.028(3) . ?
Co1 N4 2.056(3) . ?
Co1 N5 2.138(3) . ?
Co1 N6 2.145(3) . ?
S1 O2 1.447(3) . ?
S1 O1 1.451(2) . ?
S1 N1 1.609(4) . ?
S1 C13 1.770(4) . ?
S2 O4 1.445(2) . ?
S2 O3 1.446(3) . ?
S2 N4 1.590(3) . ?
S2 C20 1.784(4) . ?
N1 C1 1.396(5) . ?
N2 N3 1.202(5) . ?
N2 C6 1.368(7) . ?
N3 C7 1.569(6) . ?
N4 C12 1.389(5) . ?
N5 C27 1.346(5) . ?
N5 C31 1.346(4) . ?
N6 C32 1.341(5) . ?
N6 C36 1.342(5) . ?
C1 C2 1.418(6) . ?
C1 C6 1.433(7) . ?
C2 C3 1.367(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.366(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.340(9) . ?
C4 H4A 0.9500 . ?
C5 C6 1.436(8) . ?
C5 H5A 0.9500 . ?
C7 C8 1.342(7) . ?
C7 C12 1.415(6) . ?
C8 C9 1.379(8) . ?
C8 H8A 0.9500 . ?
C9 C10 1.445(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.372(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.408(5) . ?
C11 H11A 0.9500 . ?
C13 C14 1.375(5) . ?
C13 C18 1.386(6) . ?
C14 C15 1.373(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.390(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.384(5) . ?
C16 C19 1.501(5) . ?
C17 C18 1.394(6) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.384(5) . ?
C20 C25 1.383(5) . ?
C21 C22 1.386(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.392(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.382(6) . ?
C23 C26 1.520(6) . ?
C24 C25 1.385(6) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.381(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.383(6) . ?
C28 H28A 0.9500 . ?
C29 C30 1.383(6) . ?
C29 H29A 0.9500 . ?
C30 C31 1.382(5) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C33 1.386(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.371(6) . ?
C33 H33A 0.9500 . ?
C34 C35 1.383(6) . ?
C34 H34A 0.9500 . ?
C35 C36 1.397(5) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
O1M C1M 1.465(8) . ?
O1M H1OM 0.8400 . ?
C1M H1M1 0.9800 . ?
C1M H1M2 0.9800 . ?
C1M H1M3 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
N1 Co1 N3 86.81(15) . . ?
N1 Co1 N4 168.60(14) . . ?
N3 Co1 N4 81.80(14) . . ?
N1 Co1 N5 94.22(12) . . ?
N3 Co1 N5 100.08(12) . . ?
N4 Co1 N5 87.47(11) . . ?
N1 Co1 N6 90.76(11) . . ?
N3 Co1 N6 103.43(12) . . ?
N4 Co1 N6 92.22(11) . . ?
N5 Co1 N6 156.19(11) . . ?
O2 S1 O1 116.01(17) . . ?
O2 S1 N1 103.47(19) . . ?
O1 S1 N1 113.91(17) . . ?
O2 S1 C13 109.27(18) . . ?
O1 S1 C13 106.86(16) . . ?
N1 S1 C13 106.97(18) . . ?
O4 S2 O3 116.30(17) . . ?
O4 S2 N4 114.16(16) . . ?
O3 S2 N4 104.82(19) . . ?
O4 S2 C20 106.27(17) . . ?
O3 S2 C20 109.02(16) . . ?
N4 S2 C20 105.75(17) . . ?
C1 N1 S1 122.7(3) . . ?
C1 N1 Co1 123.4(3) . . ?
S1 N1 Co1 112.4(2) . . ?
N3 N2 C6 115.6(5) . . ?
N2 N3 C7 111.5(4) . . ?
N2 N3 Co1 138.5(4) . . ?
C7 N3 Co1 109.9(2) . . ?
C12 N4 S2 121.5(3) . . ?
C12 N4 Co1 115.9(2) . . ?
S2 N4 Co1 120.65(18) . . ?
C27 N5 C31 117.7(3) . . ?
C27 N5 Co1 120.1(2) . . ?
C31 N5 Co1 122.2(2) . . ?
C32 N6 C36 117.9(3) . . ?
C32 N6 Co1 121.1(2) . . ?
C36 N6 Co1 120.9(2) . . ?
N1 C1 C2 124.1(4) . . ?
N1 C1 C6 121.6(4) . . ?
C2 C1 C6 114.3(4) . . ?
C3 C2 C1 123.3(5) . . ?
C3 C2 H2A 118.4 . . ?
C1 C2 H2A 118.4 . . ?
C4 C3 C2 122.9(6) . . ?
C4 C3 H3A 118.6 . . ?
C2 C3 H3A 118.6 . . ?
C5 C4 C3 116.3(6) . . ?
C5 C4 H4A 121.9 . . ?
C3 C4 H4A 121.9 . . ?
C4 C5 C6 124.7(6) . . ?
C4 C5 H5A 117.7 . . ?
C6 C5 H5A 117.7 . . ?
N2 C6 C1 131.8(5) . . ?
N2 C6 C5 109.7(5) . . ?
C1 C6 C5 118.6(5) . . ?
C8 C7 C12 121.1(5) . . ?
C8 C7 N3 123.6(4) . . ?
C12 C7 N3 115.2(4) . . ?
C7 C8 C9 121.1(5) . . ?
C7 C8 H8A 119.4 . . ?
C9 C8 H8A 119.4 . . ?
C8 C9 C10 119.7(4) . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 H9A 120.2 . . ?
C11 C10 C9 118.7(5) . . ?
C11 C10 H10A 120.7 . . ?
C9 C10 H10A 120.7 . . ?
C10 C11 C12 120.7(4) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
N4 C12 C11 126.3(4) . . ?
N4 C12 C7 114.9(4) . . ?
C11 C12 C7 118.8(4) . . ?
C14 C13 C18 119.4(4) . . ?
C14 C13 S1 119.6(3) . . ?
C18 C13 S1 120.9(3) . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
C14 C15 C16 121.2(4) . . ?
C14 C15 H15A 119.4 . . ?
C16 C15 H15A 119.4 . . ?
C17 C16 C15 118.2(3) . . ?
C17 C16 C19 121.1(4) . . ?
C15 C16 C19 120.7(3) . . ?
C16 C17 C18 120.8(4) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
C13 C18 C17 119.8(3) . . ?
C13 C18 H18A 120.1 . . ?
C17 C18 H18A 120.1 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 119.9(4) . . ?
C21 C20 S2 119.9(3) . . ?
C25 C20 S2 120.1(3) . . ?
C20 C21 C22 119.8(4) . . ?
C20 C21 H21A 120.1 . . ?
C22 C21 H21A 120.1 . . ?
C21 C22 C23 121.2(4) . . ?
C21 C22 H22A 119.4 . . ?
C23 C22 H22A 119.4 . . ?
C24 C23 C22 117.7(4) . . ?
C24 C23 C26 122.2(4) . . ?
C22 C23 C26 120.1(4) . . ?
C23 C24 C25 122.0(4) . . ?
C23 C24 H24A 119.0 . . ?
C25 C24 H24A 119.0 . . ?
C20 C25 C24 119.4(4) . . ?
C20 C25 H25A 120.3 . . ?
C24 C25 H25A 120.3 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C27 C28 123.0(3) . . ?
N5 C27 H27A 118.5 . . ?
C28 C27 H27A 118.5 . . ?
C27 C28 C29 118.7(4) . . ?
C27 C28 H28A 120.7 . . ?
C29 C28 H28A 120.7 . . ?
C28 C29 C30 119.0(3) . . ?
C28 C29 H29A 120.5 . . ?
C30 C29 H29A 120.5 . . ?
C29 C30 C31 118.9(4) . . ?
C29 C30 H30A 120.5 . . ?
C31 C30 H30A 120.5 . . ?
N5 C31 C30 122.6(4) . . ?
N5 C31 H31A 118.7 . . ?
C30 C31 H31A 118.7 . . ?
N6 C32 C33 122.8(4) . . ?
N6 C32 H32A 118.6 . . ?
C33 C32 H32A 118.6 . . ?
C34 C33 C32 119.3(4) . . ?
C34 C33 H33A 120.4 . . ?
C32 C33 H33A 120.4 . . ?
C33 C34 C35 118.7(3) . . ?
C33 C34 H34A 120.7 . . ?
C35 C34 H34A 120.7 . . ?
C34 C35 C36 119.1(4) . . ?
C34 C35 H35A 120.5 . . ?
C36 C35 H35A 120.5 . . ?
N6 C36 C35 122.2(4) . . ?
N6 C36 H36A 118.9 . . ?
C35 C36 H36A 118.9 . . ?
C1M O1M H1OM 109.5 . . ?
O1M C1M H1M1 109.5 . . ?
O1M C1M H1M2 109.5 . . ?
H1M1 C1M H1M2 109.5 . . ?
O1M C1M H1M3 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.126
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.070
####################################################################### 
# 
# 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_FO6417
_database_code_depnum_ccdc_archive 'CCDC 1894915'
_audit_update_record             
;
2019-01-31 deposited with the CCDC.	2019-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H24 Co N6 O4 S2'
_chemical_formula_sum            'C24 H24 Co N6 O4 S2'
_chemical_formula_weight         583.54

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   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   16.8164(4)
_cell_length_b                   9.0073(2)
_cell_length_c                   18.1311(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.839(1)
_cell_angle_gamma                90
_cell_volume                     2512.02(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    16961
_cell_measurement_theta_min      2.14
_cell_measurement_theta_max      27.46

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.062
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1204
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6813
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16961
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         27.46
_reflns_number_total             5710
_reflns_number_gt                4813
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL.97

_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)+(0.0208P)²+5.2972P] 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         5710
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.0982
_refine_ls_wR_factor_gt          0.0926
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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 0.78701(2) 0.52653(4) 0.52400(2) 0.01828(9) Uani 1 1 d . . .
S1 S 0.94404(4) 0.64552(8) 0.65554(4) 0.02702(15) Uani 1 1 d . . .
S2 S 0.73327(5) 0.47559(10) 0.33570(5) 0.0389(2) Uani 1 1 d . . .
O1 O 0.96555(12) 0.7792(2) 0.70388(13) 0.0368(5) Uani 1 1 d . A .
O2 O 0.94044(13) 0.6548(3) 0.57416(13) 0.0395(5) Uani 1 1 d . A .
O3 O 0.82307(14) 0.5237(3) 0.36954(16) 0.0598(8) Uani 1 1 d . A .
O4 O 0.71305(17) 0.3448(3) 0.28585(15) 0.0565(7) Uani 1 1 d . A .
N1 N 0.85018(13) 0.5792(3) 0.64082(13) 0.0232(4) Uani 1 1 d . A .
N2 N 0.67533(16) 0.4326(3) 0.61155(15) 0.0206(6) Uani 0.878(4) 1 d P A 1
N3 N 0.68572(15) 0.4481(3) 0.54576(17) 0.0185(5) Uani 0.878(4) 1 d P A 1
N2A N 0.7101(13) 0.466(2) 0.5876(13) 0.0206(6) Uani 0.122(4) 1 d P A 2
N3A N 0.6391(11) 0.4045(19) 0.5629(11) 0.0185(5) Uani 0.122(4) 1 d P A 2
C1 C 0.82293(16) 0.5519(3) 0.70238(15) 0.0214(5) Uani 1 1 d . . .
C2 C 0.87237(16) 0.5877(3) 0.78410(15) 0.0244(5) Uani 1 1 d . A .
H2A H 0.9267 0.6364 0.7985 0.029 Uiso 1 1 calc R . .
C3 C 0.84385(18) 0.5539(3) 0.84388(16) 0.0291(6) Uani 1 1 d . . .
H3A H 0.8790 0.5797 0.8982 0.035 Uiso 1 1 calc R A .
N4 N 0.70643(14) 0.4578(3) 0.41069(13) 0.0260(5) Uani 1 1 d . A .
C4 C 0.76524(18) 0.4834(3) 0.82598(17) 0.0312(6) Uani 1 1 d . A .
H4A H 0.7469 0.4585 0.8676 0.037 Uiso 1 1 calc R . .
N5 N 0.86068(13) 0.3245(2) 0.54461(12) 0.0208(4) Uani 1 1 d . A .
C5 C 0.71429(18) 0.4501(3) 0.74731(18) 0.0307(6) Uani 1 1 d . . .
H5A H 0.6594 0.4045 0.7347 0.037 Uiso 1 1 calc R A .
N6 N 0.74229(16) 0.7480(3) 0.48360(15) 0.0371(6) Uani 1 1 d . A .
C6 C 0.74073(16) 0.4815(3) 0.68425(15) 0.0240(5) Uani 1 1 d . A .
C7 C 0.61327(17) 0.3936(3) 0.47568(15) 0.0248(5) Uani 1 1 d . . .
C8 C 0.53648(19) 0.3371(3) 0.47604(16) 0.0295(6) Uani 1 1 d . A .
H8A H 0.5292 0.3319 0.5253 0.035 Uiso 1 1 calc R B 2
C9 C 0.47052(19) 0.2882(3) 0.40535(18) 0.0311(6) Uani 1 1 d . . .
H9A H 0.4184 0.2487 0.4058 0.037 Uiso 1 1 calc R A .
C10 C 0.48197(18) 0.2981(3) 0.33302(16) 0.0278(6) Uani 1 1 d . A .
H10A H 0.4370 0.2659 0.2840 0.033 Uiso 1 1 calc R . .
C11 C 0.55784(17) 0.3540(3) 0.33242(15) 0.0259(5) Uani 1 1 d . . .
H11A H 0.5642 0.3599 0.2828 0.031 Uiso 1 1 calc R A .
C12 C 0.62669(16) 0.4031(3) 0.40392(15) 0.0232(5) Uani 1 1 d . A .
C13 C 1.02419(17) 0.5109(3) 0.70738(17) 0.0299(6) Uani 1 1 d . A .
H13A H 1.0816 0.5478 0.7141 0.045 Uiso 1 1 calc R . .
H13B H 1.0115 0.4185 0.6762 0.045 Uiso 1 1 calc R . .
H13C H 1.0238 0.4921 0.7605 0.045 Uiso 1 1 calc R . .
C14 C 0.6712(2) 0.6255(4) 0.2771(2) 0.0499(10) Uani 1 1 d . A .
H14A H 0.6866 0.6422 0.2311 0.075 Uiso 1 1 calc R . .
H14B H 0.6836 0.7154 0.3104 0.075 Uiso 1 1 calc R . .
H14C H 0.6092 0.6018 0.2576 0.075 Uiso 1 1 calc R . .
C15 C 0.85603(17) 0.2233(3) 0.59700(15) 0.0244(5) Uani 1 1 d . . .
H15A H 0.8131 0.2363 0.6180 0.029 Uiso 1 1 calc R A .
C16 C 0.91012(17) 0.1014(3) 0.62214(15) 0.0246(5) Uani 1 1 d . A .
H16A H 0.9047 0.0327 0.6596 0.030 Uiso 1 1 calc R . .
C17 C 0.97245(18) 0.0818(3) 0.59136(17) 0.0309(6) Uani 1 1 d . . .
H17A H 1.0113 -0.0001 0.6079 0.037 Uiso 1 1 calc R A .
C18 C 0.97717(19) 0.1826(4) 0.53648(19) 0.0365(7) Uani 1 1 d . A .
H18A H 1.0187 0.1700 0.5137 0.044 Uiso 1 1 calc R . .
C19 C 0.92082(18) 0.3034(3) 0.51439(17) 0.0290(6) Uani 1 1 d . . .
H19A H 0.9250 0.3731 0.4768 0.035 Uiso 1 1 calc R A .
C20 C 0.7810(4) 0.8516(7) 0.4721(5) 0.0291(15) Uani 0.529(12) 1 d P A 1
H20A H 0.8415 0.8389 0.4867 0.035 Uiso 0.529(12) 1 calc PR A 1
C21 C 0.7454(5) 0.9885(8) 0.4393(5) 0.036(2) Uani 0.529(12) 1 d P A 1
H21A H 0.7791 1.0606 0.4265 0.043 Uiso 0.529(12) 1 calc PR A 1
C22 C 0.6607(7) 1.0163(9) 0.4262(5) 0.033(2) Uani 0.529(12) 1 d P A 1
H22A H 0.6346 1.1086 0.4039 0.040 Uiso 0.529(12) 1 calc PR A 1
C23 C 0.6135(5) 0.9094(9) 0.4454(4) 0.0318(18) Uani 0.529(12) 1 d P A 1
H23A H 0.5552 0.9276 0.4382 0.038 Uiso 0.529(12) 1 calc PR A 1
C24 C 0.6528(5) 0.7767(10) 0.4751(6) 0.0242(16) Uani 0.529(12) 1 d P A 1
H24A H 0.6222 0.7025 0.4903 0.029 Uiso 0.529(12) 1 calc PR A 1
C21A C 0.7738(5) 0.9598(9) 0.4063(5) 0.040(2) Uani 0.471(12) 1 d P A 2
H21B H 0.8078 1.0061 0.3818 0.048 Uiso 0.471(12) 1 calc PR A 2
C22A C 0.7027(9) 1.0296(9) 0.4085(5) 0.040(2) Uani 0.471(12) 1 d P A 2
H22B H 0.6872 1.1260 0.3861 0.048 Uiso 0.471(12) 1 calc PR A 2
C23A C 0.6531(10) 0.9585(13) 0.4437(6) 0.047(3) Uani 0.471(12) 1 d P A 2
H23B H 0.6026 1.0038 0.4451 0.056 Uiso 0.471(12) 1 calc PR A 2
C24A C 0.6805(8) 0.8183(13) 0.4768(7) 0.038(3) Uani 0.471(12) 1 d P A 2
H24B H 0.6431 0.7715 0.4975 0.045 Uiso 0.471(12) 1 calc PR A 2
C20A C 0.7954(5) 0.8202(10) 0.4406(6) 0.034(2) Uani 0.471(12) 1 d P A 2
H20B H 0.8433 0.7683 0.4377 0.041 Uiso 0.471(12) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.005(2) . ?
Co1 N3 2.025(2) . ?
Co1 N4 2.047(2) . ?
Co1 N2A 2.12(2) . ?
Co1 N5 2.147(2) . ?
Co1 N6 2.153(2) . ?
S1 O1 1.446(2) . ?
S1 O2 1.454(2) . ?
S1 N1 1.606(2) . ?
S1 C13 1.774(3) . ?
S2 O4 1.439(3) . ?
S2 O3 1.448(2) . ?
S2 N4 1.604(2) . ?
S2 C14 1.773(3) . ?
N1 C1 1.389(3) . ?
N2 N3 1.281(4) . ?
N2 C6 1.403(3) . ?
N3 C7 1.445(4) . ?
N2A N3A 1.22(3) . ?
N2A C6 1.62(2) . ?
N3A C7 1.465(18) . ?
N3A C8 1.906(19) . ?
C1 C2 1.412(3) . ?
C1 C6 1.433(4) . ?
C2 C3 1.385(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.382(4) . ?
C3 H3A 0.9500 . ?
N4 C12 1.387(3) . ?
C4 C5 1.368(4) . ?
C4 H4A 0.9500 . ?
N5 C15 1.341(3) . ?
N5 C19 1.344(3) . ?
C5 C6 1.413(4) . ?
C5 H5A 0.9500 . ?
N6 C24A 1.180(12) . ?
N6 C20 1.203(7) . ?
N6 C24 1.472(9) . ?
N6 C20A 1.546(9) . ?
C7 C8 1.390(4) . ?
C7 C12 1.410(4) . ?
C8 C9 1.385(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.403(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.376(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.415(3) . ?
C11 H11A 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.380(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.384(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.373(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.391(4) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C21 1.395(10) . ?
C20 H20A 0.9500 . ?
C21 C22 1.368(13) . ?
C21 H21A 0.9500 . ?
C22 C23 1.379(11) . ?
C22 H22A 0.9500 . ?
C23 C24 1.367(11) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C21A C22A 1.364(14) . ?
C21A C20A 1.385(10) . ?
C21A H21B 0.9500 . ?
C22A C23A 1.396(13) . ?
C22A H22B 0.9500 . ?
C23A C24A 1.394(15) . ?
C23A H23B 0.9500 . ?
C24A H24B 0.9500 . ?
C20A H20B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N3 90.28(10) . . ?
N1 Co1 N4 170.02(9) . . ?
N3 Co1 N4 79.76(10) . . ?
N1 Co1 N2A 70.5(6) . . ?
N3 Co1 N2A 19.8(6) . . ?
N4 Co1 N2A 99.5(6) . . ?
N1 Co1 N5 89.68(8) . . ?
N3 Co1 N5 98.16(9) . . ?
N4 Co1 N5 91.14(8) . . ?
N2A Co1 N5 97.1(5) . . ?
N1 Co1 N6 95.93(9) . . ?
N3 Co1 N6 100.59(10) . . ?
N4 Co1 N6 86.56(9) . . ?
N2A Co1 N6 102.5(5) . . ?
N5 Co1 N6 160.37(10) . . ?
O1 S1 O2 117.68(14) . . ?
O1 S1 N1 113.49(12) . . ?
O2 S1 N1 102.58(12) . . ?
O1 S1 C13 107.30(13) . . ?
O2 S1 C13 106.75(13) . . ?
N1 S1 C13 108.61(13) . . ?
O4 S2 O3 116.89(17) . . ?
O4 S2 N4 112.00(14) . . ?
O3 S2 N4 105.86(14) . . ?
O4 S2 C14 108.35(18) . . ?
O3 S2 C14 106.63(16) . . ?
N4 S2 C14 106.53(15) . . ?
C1 N1 S1 123.61(18) . . ?
C1 N1 Co1 126.94(17) . . ?
S1 N1 Co1 109.21(11) . . ?
N3 N2 C6 119.4(2) . . ?
N2 N3 C7 113.4(2) . . ?
N2 N3 Co1 131.4(2) . . ?
C7 N3 Co1 115.08(19) . . ?
N3A N2A C6 105.7(17) . . ?
N3A N2A Co1 129.5(18) . . ?
C6 N2A Co1 124.6(12) . . ?
N2A N3A C7 104.2(16) . . ?
N2A N3A C8 150.4(18) . . ?
C7 N3A C8 46.5(6) . . ?
N1 C1 C2 123.8(2) . . ?
N1 C1 C6 119.7(2) . . ?
C2 C1 C6 116.5(2) . . ?
C3 C2 C1 121.8(2) . . ?
C3 C2 H2A 119.1 . . ?
C1 C2 H2A 119.1 . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C12 N4 S2 123.61(19) . . ?
C12 N4 Co1 114.87(17) . . ?
S2 N4 Co1 121.44(13) . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
C15 N5 C19 117.5(2) . . ?
C15 N5 Co1 120.30(16) . . ?
C19 N5 Co1 121.68(17) . . ?
C4 C5 C6 122.1(3) . . ?
C4 C5 H5A 119.0 . . ?
C6 C5 H5A 119.0 . . ?
C24A N6 C20 94.6(6) . . ?
C24A N6 C24 22.4(6) . . ?
C20 N6 C24 116.5(5) . . ?
C24A N6 C20A 112.7(6) . . ?
C20 N6 C20A 28.8(4) . . ?
C24 N6 C20A 130.4(5) . . ?
C24A N6 Co1 134.8(6) . . ?
C20 N6 Co1 129.7(4) . . ?
C24 N6 Co1 113.6(4) . . ?
C20A N6 Co1 111.6(4) . . ?
N2 C6 C5 108.3(2) . . ?
N2 C6 C1 132.2(2) . . ?
C5 C6 C1 119.5(2) . . ?
N2 C6 N2A 34.0(7) . . ?
C5 C6 N2A 142.3(8) . . ?
C1 C6 N2A 98.2(8) . . ?
C8 C7 C12 121.5(2) . . ?
C8 C7 N3 125.1(2) . . ?
C12 C7 N3 113.5(2) . . ?
C8 C7 N3A 83.7(7) . . ?
C12 C7 N3A 154.7(7) . . ?
N3 C7 N3A 41.5(7) . . ?
C9 C8 C7 120.7(3) . . ?
C9 C8 N3A 170.2(6) . . ?
C7 C8 N3A 49.8(5) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
N3A C8 H8A 69.9 . . ?
C8 C9 C10 118.9(3) . . ?
C8 C9 H9A 120.5 . . ?
C10 C9 H9A 120.5 . . ?
C11 C10 C9 120.6(2) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C10 C11 C12 121.7(2) . . ?
C10 C11 H11A 119.2 . . ?
C12 C11 H11A 119.2 . . ?
N4 C12 C7 116.7(2) . . ?
N4 C12 C11 126.6(2) . . ?
C7 C12 C11 116.7(2) . . ?
S1 C13 H13A 109.5 . . ?
S1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
S2 C14 H14A 109.5 . . ?
S2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
S2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 C16 123.7(2) . . ?
N5 C15 H15A 118.1 . . ?
C16 C15 H15A 118.1 . . ?
C15 C16 C17 118.3(2) . . ?
C15 C16 H16A 120.9 . . ?
C17 C16 H16A 120.9 . . ?
C18 C17 C16 118.9(3) . . ?
C18 C17 H17A 120.6 . . ?
C16 C17 H17A 120.6 . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18A 120.2 . . ?
C19 C18 H18A 120.2 . . ?
N5 C19 C18 122.0(2) . . ?
N5 C19 H19A 119.0 . . ?
C18 C19 H19A 119.0 . . ?
N6 C20 C21 126.3(6) . . ?
N6 C20 H20A 116.9 . . ?
C21 C20 H20A 116.9 . . ?
C22 C21 C20 118.2(7) . . ?
C22 C21 H21A 120.9 . . ?
C20 C21 H21A 120.9 . . ?
C21 C22 C23 119.5(7) . . ?
C21 C22 H22A 120.2 . . ?
C23 C22 H22A 120.2 . . ?
C24 C23 C22 118.3(7) . . ?
C24 C23 H23A 120.9 . . ?
C22 C23 H23A 120.9 . . ?
C23 C24 N6 120.4(7) . . ?
C23 C24 H24A 119.8 . . ?
N6 C24 H24A 119.8 . . ?
C22A C21A C20A 118.7(8) . . ?
C22A C21A H21B 120.7 . . ?
C20A C21A H21B 120.7 . . ?
C21A C22A C23A 119.7(8) . . ?
C21A C22A H22B 120.2 . . ?
C23A C22A H22B 120.2 . . ?
C24A C23A C22A 117.2(9) . . ?
C24A C23A H23B 121.4 . . ?
C22A C23A H23B 121.4 . . ?
N6 C24A C23A 130.9(10) . . ?
N6 C24A H24B 114.5 . . ?
C23A C24A H24B 114.5 . . ?
C21A C20A N6 120.5(7) . . ?
C21A C20A H20B 119.7 . . ?
N6 C20A H20B 119.7 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.115
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.072
