# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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_1
_database_code_depnum_ccdc_archive 'CCDC 1916150'
loop_
_audit_author_name
_audit_author_address
'LIANG ZHAO'
;Dalian University of Technology
China
;
_audit_update_record             
;
2019-05-15 deposited with the CCDC.	2019-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38.50 H51 Co N5 O5 S4'
_chemical_formula_weight         851.01

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           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   10.9909(6)
_cell_length_b                   12.8403(7)
_cell_length_c                   17.7740(9)
_cell_angle_alpha                69.3587(13)
_cell_angle_beta                 88.5929(14)
_cell_angle_gamma                75.5745(15)
_cell_volume                     2267.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      220(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            52527
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7890
_reflns_number_gt                6472
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0712P)²+8.7720P] 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         7890
_refine_ls_number_parameters     544
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0748
_refine_ls_wR_factor_ref         0.1992
_refine_ls_wR_factor_gt          0.1877
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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 0.25119(5) 1.07765(5) -0.34892(3) 0.0359(2) Uani 1 1 d . . .
S1 S 0.35045(10) 0.94892(9) -0.23854(6) 0.0348(3) Uani 1 1 d . . .
S2 S 0.36823(13) 0.99320(11) -0.42095(7) 0.0487(3) Uani 1 1 d . . .
S3 S -0.14449(13) 0.80158(12) 0.45855(7) 0.0516(3) Uani 1 1 d . . .
S4 S -0.14011(10) 0.83229(10) 0.27731(6) 0.0376(3) Uani 1 1 d . . .
O1 O 0.6248(3) 0.7216(3) -0.0824(2) 0.0576(9) Uani 1 1 d . . .
O2 O 0.0870(4) 0.5660(3) 0.2177(2) 0.0573(9) Uani 1 1 d . . .
N1 N 0.4288(3) 0.6979(3) -0.0939(2) 0.0340(8) Uani 1 1 d . . .
H1A H 0.3726 0.6961 -0.1267 0.041 Uiso 1 1 calc R . .
N2 N 0.1056(4) 0.7473(3) 0.1869(2) 0.0452(9) Uani 1 1 d . . .
H2A H 0.1018 0.8030 0.2046 0.054 Uiso 1 1 calc R . .
C1 C 0.4628(4) 0.8491(4) -0.2685(3) 0.0358(9) Uani 1 1 d . . .
C2 C 0.4726(4) 0.8724(4) -0.3510(3) 0.0427(10) Uani 1 1 d . . .
C3 C 0.5685(5) 0.8011(5) -0.3774(3) 0.0572(14) Uani 1 1 d . . .
H3A H 0.5769 0.8172 -0.4329 0.069 Uiso 1 1 calc R . .
C4 C 0.6505(6) 0.7074(5) -0.3218(4) 0.0623(15) Uani 1 1 d . . .
H4A H 0.7158 0.6606 -0.3396 0.075 Uiso 1 1 calc R . .
C5 C 0.6378(5) 0.6819(4) -0.2409(3) 0.0497(12) Uani 1 1 d . . .
H5A H 0.6934 0.6169 -0.2036 0.060 Uiso 1 1 calc R . .
C6 C 0.5426(4) 0.7518(4) -0.2132(3) 0.0359(9) Uani 1 1 d . . .
C7 C 0.5367(4) 0.7230(3) -0.1241(3) 0.0369(9) Uani 1 1 d . . .
C8 C 0.4023(4) 0.6743(3) -0.0118(2) 0.0322(8) Uani 1 1 d . . .
C9 C 0.4883(4) 0.6007(4) 0.0490(3) 0.0389(10) Uani 1 1 d . . .
H9A H 0.5671 0.5632 0.0370 0.047 Uiso 1 1 calc R . .
C10 C 0.4610(4) 0.5801(4) 0.1296(3) 0.0441(11) Uani 1 1 d . . .
H10A H 0.5223 0.5300 0.1711 0.053 Uiso 1 1 calc R . .
C11 C 0.3470(5) 0.6315(4) 0.1485(3) 0.0444(11) Uani 1 1 d . . .
H11A H 0.3300 0.6161 0.2029 0.053 Uiso 1 1 calc R . .
C12 C 0.2540(4) 0.7075(3) 0.0879(2) 0.0328(9) Uani 1 1 d . . .
C13 C 0.2812(4) 0.7310(3) 0.0054(2) 0.0303(8) Uani 1 1 d . . .
C14 C 0.1895(4) 0.8127(4) -0.0560(3) 0.0374(9) Uani 1 1 d . . .
H14A H 0.2067 0.8294 -0.1105 0.045 Uiso 1 1 calc R . .
C15 C 0.0763(4) 0.8673(4) -0.0363(3) 0.0450(11) Uani 1 1 d . . .
H15A H 0.0169 0.9217 -0.0774 0.054 Uiso 1 1 calc R . .
C16 C 0.0485(5) 0.8426(4) 0.0443(3) 0.0470(11) Uani 1 1 d . . .
H16A H -0.0300 0.8798 0.0569 0.056 Uiso 1 1 calc R . .
C17 C 0.1343(4) 0.7650(4) 0.1050(3) 0.0391(10) Uani 1 1 d . . .
C18 C 0.0844(4) 0.6487(4) 0.2376(3) 0.0418(10) Uani 1 1 d . . .
C19 C 0.0672(4) 0.6428(4) 0.3232(3) 0.0417(10) Uani 1 1 d . . .
C20 C 0.1529(6) 0.5538(5) 0.3814(4) 0.0679(16) Uani 1 1 d . . .
H20A H 0.2154 0.5019 0.3659 0.081 Uiso 1 1 calc R . .
C21 C 0.1468(7) 0.5413(6) 0.4617(4) 0.084(2) Uani 1 1 d . . .
H21A H 0.2052 0.4810 0.5005 0.100 Uiso 1 1 calc R . .
C22 C 0.0560(6) 0.6165(5) 0.4852(3) 0.0720(18) Uani 1 1 d . . .
H22A H 0.0522 0.6074 0.5399 0.086 Uiso 1 1 calc R . .
C23 C -0.0298(5) 0.7053(4) 0.4285(3) 0.0464(11) Uani 1 1 d . . .
C24 C -0.0261(4) 0.7193(4) 0.3462(3) 0.0375(9) Uani 1 1 d . . .
O51 O 0.2510(4) 0.6597(4) -0.1897(3) 0.0750(12) Uani 1 1 d . . .
N51 N 0.1759(12) 0.6931(11) -0.3148(5) 0.176(5) Uani 1 1 d . . .
C51 C 0.2376(9) 0.7073(8) -0.2603(5) 0.110(3) Uani 1 1 d . . .
H51A H 0.2795 0.7661 -0.2802 0.132 Uiso 1 1 calc R . .
C53 C 0.118(2) 0.5836(15) -0.2940(7) 0.297(15) Uani 1 1 d . . .
H53A H 0.1151 0.5494 -0.2361 0.446 Uiso 1 1 calc R . .
H53B H 0.1711 0.5274 -0.3137 0.446 Uiso 1 1 calc R . .
H53C H 0.0340 0.6080 -0.3196 0.446 Uiso 1 1 calc R . .
C52 C 0.182(2) 0.7558(16) -0.4017(7) 0.323(16) Uani 1 1 d . . .
H52A H 0.2157 0.8216 -0.4088 0.485 Uiso 1 1 calc R . .
H52B H 0.0984 0.7822 -0.4284 0.485 Uiso 1 1 calc R . .
H52C H 0.2367 0.7049 -0.4250 0.485 Uiso 1 1 calc R . .
O61 O 0.1424(6) 0.9336(6) 0.2259(4) 0.116(2) Uani 1 1 d . . .
N61 N 0.1903(8) 0.9886(7) 0.3245(4) 0.118(3) Uani 1 1 d . . .
C61 C 0.1247(10) 0.9454(9) 0.2901(6) 0.123(4) Uani 1 1 d . . .
H61A H 0.0568 0.9210 0.3175 0.148 Uiso 1 1 calc R . .
C62 C 0.158(2) 1.008(2) 0.3993(10) 0.338(17) Uani 1 1 d . . .
H62A H 0.0874 0.9770 0.4202 0.507 Uiso 1 1 calc R . .
H62B H 0.1358 1.0903 0.3890 0.507 Uiso 1 1 calc R . .
H62C H 0.2300 0.9705 0.4385 0.507 Uiso 1 1 calc R . .
C63 C 0.2914(12) 1.0316(12) 0.2874(9) 0.193(7) Uani 1 1 d . . .
H63A H 0.3062 1.0149 0.2383 0.289 Uiso 1 1 calc R . .
H63B H 0.3666 0.9951 0.3239 0.289 Uiso 1 1 calc R . .
H63C H 0.2710 1.1142 0.2746 0.289 Uiso 1 1 calc R . .
N41 N 0.0000 1.5000 0.0000 0.0510(15) Uani 1 2 d S . .
C42 C 0.0629(7) 1.3182(6) 0.1267(5) 0.096(3) Uani 1 1 d . . .
C44 C -0.1498(7) 1.6124(7) 0.0731(5) 0.088(2) Uani 1 1 d . . .
C41 C -0.0330(10) 1.3916(10) 0.0391(8) 0.061(3) Uani 0.50 1 d P . 1
C43 C -0.0008(10) 1.5811(10) 0.0405(7) 0.057(3) Uani 0.50 1 d P . 1
C41' C 0.0895(10) 1.4363(10) 0.0824(7) 0.058(3) Uani 0.50 1 d P . 2
C43' C -0.1399(8) 1.5213(9) 0.0329(6) 0.049(2) Uani 0.50 1 d P . 2
N31 N 0.5000 1.0000 0.0000 0.0584(18) Uani 1 2 d S . .
C32 C 0.7168(8) 0.9792(9) -0.0554(8) 0.142(4) Uani 1 1 d . . .
C34 C 0.5993(10) 0.8400(9) 0.1328(6) 0.123(3) Uani 1 1 d . . .
C31 C 0.6178(10) 1.0344(10) 0.0060(9) 0.065(3) Uani 0.50 1 d P . 1
C33 C 0.5334(10) 0.8604(8) 0.0577(7) 0.051(2) Uani 0.50 1 d P . 1
C31' C 0.5862(15) 0.9435(12) -0.0582(9) 0.081(4) Uani 0.50 1 d P . 2
C33' C 0.5607(13) 0.9905(10) 0.0679(8) 0.070(4) Uani 0.50 1 d P . 2
O1W O 0.474(3) 0.291(2) -0.439(2) 0.167(15) Uani 0.25 1 d P A 1
O2W O 0.512(5) 0.433(6) -0.370(2) 0.32(4) Uani 0.25 1 d P B 1
O201 O 0.480(2) 0.347(2) -0.3873(14) 0.191(10) Uani 0.50 1 d P C 2
C201 C 0.383(4) 0.397(4) -0.337(2) 0.29(3) Uani 0.50 1 d P C 2
H20B H 0.3156 0.3585 -0.3266 0.437 Uiso 0.50 1 calc PR C 2
H20C H 0.3482 0.4789 -0.3657 0.437 Uiso 0.50 1 calc PR C 2
H20D H 0.4241 0.3859 -0.2857 0.437 Uiso 0.50 1 calc PR C 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 S3 2.1571(13) 2_575 ?
Co1 S2 2.1616(12) . ?
Co1 S1 2.1660(12) . ?
Co1 S4 2.1692(12) 2_575 ?
S1 C1 1.764(4) . ?
S2 C2 1.758(5) . ?
S3 C23 1.748(5) . ?
S3 Co1 2.1571(13) 2_575 ?
S4 C24 1.758(4) . ?
S4 Co1 2.1692(12) 2_575 ?
O1 C7 1.226(5) . ?
O2 C18 1.225(5) . ?
N1 C7 1.354(5) . ?
N1 C8 1.421(5) . ?
N2 C18 1.343(6) . ?
N2 C17 1.432(6) . ?
C1 C6 1.388(6) . ?
C1 C2 1.397(6) . ?
C2 C3 1.402(7) . ?
C3 C4 1.379(8) . ?
C4 C5 1.370(7) . ?
C5 C6 1.401(6) . ?
C6 C7 1.499(6) . ?
C8 C9 1.357(6) . ?
C8 C13 1.430(6) . ?
C9 C10 1.401(6) . ?
C10 C11 1.358(7) . ?
C11 C12 1.405(6) . ?
C12 C17 1.422(6) . ?
C12 C13 1.429(6) . ?
C13 C14 1.425(6) . ?
C14 C15 1.370(6) . ?
C15 C16 1.398(7) . ?
C16 C17 1.367(7) . ?
C18 C19 1.506(6) . ?
C19 C20 1.394(7) . ?
C19 C24 1.395(6) . ?
C20 C21 1.380(8) . ?
C21 C22 1.374(9) . ?
C22 C23 1.380(7) . ?
C23 C24 1.411(6) . ?
O51 C51 1.180(9) . ?
N51 C51 1.284(10) . ?
N51 C52 1.478(14) . ?
N51 C53 1.606(15) . ?
O61 C61 1.208(9) . ?
N61 C61 1.290(9) . ?
N61 C63 1.409(12) . ?
N61 C62 1.457(16) . ?
N41 C41 1.452(11) 2_585 ?
N41 C41 1.452(11) . ?
N41 C43 1.457(10) 2_585 ?
N41 C43 1.457(10) . ?
N41 C41' 1.615(10) 2_585 ?
N41 C41' 1.615(10) . ?
N41 C43' 1.625(9) . ?
N41 C43' 1.625(9) 2_585 ?
C42 C41' 1.540(14) . ?
C42 C41 1.725(14) . ?
C44 C43' 1.553(12) . ?
C44 C43 1.723(13) . ?
C41 C43 1.396(17) 2_585 ?
C43 C41 1.396(17) 2_585 ?
C41' C43' 2.027(16) 2_585 ?
C43' C41' 2.027(16) 2_585 ?
N31 C33' 1.346(11) 2_675 ?
N31 C33' 1.346(11) . ?
N31 C31 1.485(10) 2_675 ?
N31 C31 1.485(10) . ?
N31 C31' 1.622(12) . ?
N31 C31' 1.622(12) 2_675 ?
N31 C33 1.671(10) 2_675 ?
N31 C33 1.671(10) . ?
C32 C31' 1.618(18) . ?
C32 C31 1.726(17) . ?
C34 C33 1.444(13) . ?
C34 C33' 1.815(16) . ?
C31 C33 1.939(15) 2_675 ?
C33 C31 1.939(15) 2_675 ?
C31' C33' 1.608(19) 2_675 ?
C33' C31' 1.608(19) 2_675 ?
O201 C201 1.54(5) . ?

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
S3 Co1 S2 88.30(5) 2_575 . ?
S3 Co1 S1 176.22(6) 2_575 . ?
S2 Co1 S1 91.42(5) . . ?
S3 Co1 S4 91.73(5) 2_575 2_575 ?
S2 Co1 S4 177.17(6) . 2_575 ?
S1 Co1 S4 88.73(4) . 2_575 ?
C1 S1 Co1 105.68(16) . . ?
C2 S2 Co1 105.07(16) . . ?
C23 S3 Co1 105.30(17) . 2_575 ?
C24 S4 Co1 105.12(16) . 2_575 ?
C7 N1 C8 123.8(3) . . ?
C18 N2 C17 123.1(4) . . ?
C6 C1 C2 120.0(4) . . ?
C6 C1 S1 122.2(3) . . ?
C2 C1 S1 117.8(3) . . ?
C1 C2 C3 119.6(4) . . ?
C1 C2 S2 119.9(3) . . ?
C3 C2 S2 120.5(4) . . ?
C4 C3 C2 119.8(5) . . ?
C5 C4 C3 120.7(5) . . ?
C4 C5 C6 120.5(5) . . ?
C1 C6 C5 119.4(4) . . ?
C1 C6 C7 122.2(4) . . ?
C5 C6 C7 118.2(4) . . ?
O1 C7 N1 123.4(4) . . ?
O1 C7 C6 121.4(4) . . ?
N1 C7 C6 115.2(4) . . ?
C9 C8 N1 121.6(4) . . ?
C9 C8 C13 120.4(4) . . ?
N1 C8 C13 118.0(3) . . ?
C8 C9 C10 120.7(4) . . ?
C11 C10 C9 120.7(4) . . ?
C10 C11 C12 120.9(4) . . ?
C11 C12 C17 122.7(4) . . ?
C11 C12 C13 119.1(4) . . ?
C17 C12 C13 118.2(4) . . ?
C14 C13 C12 119.0(4) . . ?
C14 C13 C8 122.7(4) . . ?
C12 C13 C8 118.2(4) . . ?
C15 C14 C13 120.5(4) . . ?
C14 C15 C16 120.5(4) . . ?
C17 C16 C15 120.7(4) . . ?
C16 C17 C12 121.0(4) . . ?
C16 C17 N2 119.1(4) . . ?
C12 C17 N2 119.8(4) . . ?
O2 C18 N2 123.0(4) . . ?
O2 C18 C19 121.7(4) . . ?
N2 C18 C19 115.2(4) . . ?
C20 C19 C24 119.7(4) . . ?
C20 C19 C18 115.7(4) . . ?
C24 C19 C18 124.6(4) . . ?
C21 C20 C19 120.5(5) . . ?
C22 C21 C20 120.3(5) . . ?
C21 C22 C23 120.2(5) . . ?
C22 C23 C24 120.5(5) . . ?
C22 C23 S3 120.0(4) . . ?
C24 C23 S3 119.4(4) . . ?
C19 C24 C23 118.7(4) . . ?
C19 C24 S4 123.0(4) . . ?
C23 C24 S4 118.4(3) . . ?
C51 N51 C52 122.2(11) . . ?
C51 N51 C53 120.9(10) . . ?
C52 N51 C53 115.0(9) . . ?
O51 C51 N51 131.4(9) . . ?
C61 N61 C63 121.6(9) . . ?
C61 N61 C62 123.1(10) . . ?
C63 N61 C62 115.0(10) . . ?
O61 C61 N61 126.0(8) . . ?
C41 N41 C41 180.000(3) 2_585 . ?
C41 N41 C43 122.7(7) 2_585 2_585 ?
C41 N41 C43 57.3(7) . 2_585 ?
C41 N41 C43 57.3(7) 2_585 . ?
C41 N41 C43 122.7(7) . . ?
C43 N41 C43 180.0(6) 2_585 . ?
C41 N41 C41' 74.8(6) 2_585 2_585 ?
C41 N41 C41' 105.2(6) . 2_585 ?
C43 N41 C41' 70.2(6) 2_585 2_585 ?
C43 N41 C41' 109.8(6) . 2_585 ?
C41 N41 C41' 105.2(6) 2_585 . ?
C41 N41 C41' 74.8(6) . . ?
C43 N41 C41' 109.8(6) 2_585 . ?
C43 N41 C41' 70.2(6) . . ?
C41' N41 C41' 180.000(3) 2_585 . ?
C41 N41 C43' 110.9(6) 2_585 . ?
C41 N41 C43' 69.1(6) . . ?
C43 N41 C43' 104.0(6) 2_585 . ?
C43 N41 C43' 76.0(6) . . ?
C41' N41 C43' 77.5(5) 2_585 . ?
C41' N41 C43' 102.5(5) . . ?
C41 N41 C43' 69.1(6) 2_585 2_585 ?
C41 N41 C43' 110.9(6) . 2_585 ?
C43 N41 C43' 76.0(6) 2_585 2_585 ?
C43 N41 C43' 104.0(6) . 2_585 ?
C41' N41 C43' 102.5(5) 2_585 2_585 ?
C41' N41 C43' 77.5(6) . 2_585 ?
C43' N41 C43' 180.000(1) . 2_585 ?
C41' C42 C41 69.5(6) . . ?
C43' C44 C43 70.7(6) . . ?
C43 C41 N41 61.5(7) 2_585 . ?
C43 C41 C42 128.4(9) 2_585 . ?
N41 C41 C42 107.2(7) . . ?
C41 C43 N41 61.1(6) 2_585 . ?
C41 C43 C44 127.3(9) 2_585 . ?
N41 C43 C44 106.4(7) . . ?
C42 C41' N41 108.6(7) . . ?
C42 C41' C43' 120.4(8) . 2_585 ?
N41 C41' C43' 51.5(4) . 2_585 ?
C44 C43' N41 106.8(6) . . ?
C44 C43' C41' 117.1(8) . 2_585 ?
N41 C43' C41' 51.1(4) . 2_585 ?
C33' N31 C33' 180.0(10) 2_675 . ?
C33' N31 C31 53.3(8) 2_675 2_675 ?
C33' N31 C31 126.7(8) . 2_675 ?
C33' N31 C31 126.7(8) 2_675 . ?
C33' N31 C31 53.3(8) . . ?
C31 N31 C31 180.0(12) 2_675 . ?
C33' N31 C31' 64.8(8) 2_675 . ?
C33' N31 C31' 115.2(8) . . ?
C31 N31 C31' 100.7(8) 2_675 . ?
C31 N31 C31' 79.3(8) . . ?
C33' N31 C31' 115.2(8) 2_675 2_675 ?
C33' N31 C31' 64.8(8) . 2_675 ?
C31 N31 C31' 79.3(8) 2_675 2_675 ?
C31 N31 C31' 100.7(8) . 2_675 ?
C31' N31 C31' 180.000(2) . 2_675 ?
C33' N31 C33 74.2(6) 2_675 2_675 ?
C33' N31 C33 105.8(6) . 2_675 ?
C31 N31 C33 104.5(6) 2_675 2_675 ?
C31 N31 C33 75.5(6) . 2_675 ?
C31' N31 C33 100.7(6) . 2_675 ?
C31' N31 C33 79.3(6) 2_675 2_675 ?
C33' N31 C33 105.8(6) 2_675 . ?
C33' N31 C33 74.2(6) . . ?
C31 N31 C33 75.5(6) 2_675 . ?
C31 N31 C33 104.5(6) . . ?
C31' N31 C33 79.3(6) . . ?
C31' N31 C33 100.7(6) 2_675 . ?
C33 N31 C33 180.0(8) 2_675 . ?
C31' C32 C31 72.8(6) . . ?
C33 C34 C33' 67.6(6) . . ?
N31 C31 C32 104.5(8) . . ?
N31 C31 C33 56.6(5) . 2_675 ?
C32 C31 C33 109.1(9) . 2_675 ?
C34 C33 N31 110.6(7) . . ?
C34 C33 C31 137.1(9) . 2_675 ?
N31 C33 C31 47.9(4) . 2_675 ?
C33' C31' C32 135.0(10) 2_675 . ?
C33' C31' N31 49.2(6) 2_675 . ?
C32 C31' N31 103.4(8) . . ?
N31 C33' C31' 66.0(7) . 2_675 ?
N31 C33' C34 107.6(7) . . ?
C31' C33' C34 115.1(11) 2_675 . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.091
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1916152'
loop_
_audit_author_name
_audit_author_address
'LIANG ZHAO'
;Dalian University of Technology
China
;
_audit_update_record             
;
2019-05-15 deposited with the CCDC.	2019-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C129 H175 Co3 N20 O17 S12'
_chemical_formula_weight         2839.40

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

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

_cell_length_a                   13.8759(13)
_cell_length_b                   19.6896(18)
_cell_length_c                   28.663(3)
_cell_angle_alpha                109.279(3)
_cell_angle_beta                 93.004(4)
_cell_angle_gamma                105.142(4)
_cell_volume                     7052.2(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    199(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2996
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      199(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            131299
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         25.00
_reflns_number_total             24545
_reflns_number_gt                19356
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.1104P)²+27.3961P] 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         24545
_refine_ls_number_parameters     1648
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0827
_refine_ls_wR_factor_ref         0.2443
_refine_ls_wR_factor_gt          0.2340
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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 0.51844(7) -0.77307(4) 0.11452(3) 0.0537(2) Uani 1 1 d . . .
Co2 Co 0.11956(5) -0.47877(4) -0.31798(3) 0.03792(19) Uani 1 1 d . . .
Co3 Co 0.25594(5) -1.26032(4) -0.46204(3) 0.03296(17) Uani 1 1 d . . .
S1 S 0.38816(14) -0.82732(9) 0.05628(6) 0.0582(4) Uani 1 1 d . . .
S2 S 0.42930(15) -0.79678(10) 0.17012(6) 0.0662(5) Uani 1 1 d . . .
S3 S 0.04581(11) -0.53625(7) -0.27098(5) 0.0405(3) Uani 1 1 d . . .
S4 S 0.01710(12) -0.41059(8) -0.30852(6) 0.0474(4) Uani 1 1 d . . .
S5 S 0.15773(10) -1.19402(7) -0.42903(5) 0.0371(3) Uani 1 1 d . . .
S6 S 0.13348(10) -1.33982(7) -0.52018(5) 0.0409(3) Uani 1 1 d . . .
S7 S 0.60399(13) -0.75557(9) 0.05674(6) 0.0565(4) Uani 1 1 d . . .
S8 S 0.65192(15) -0.71895(9) 0.17091(6) 0.0626(5) Uani 1 1 d . . .
S9 S 0.22334(10) -0.54505(7) -0.32371(5) 0.0404(3) Uani 1 1 d . . .
S10 S 0.19182(12) -0.42676(9) -0.36781(6) 0.0510(4) Uani 1 1 d . . .
S11 S 0.37718(10) -1.17919(7) -0.40407(5) 0.0411(3) Uani 1 1 d . . .
S12 S 0.35626(11) -1.32456(8) -0.49483(5) 0.0429(3) Uani 1 1 d . . .
N101 N 0.1076(4) -0.8890(3) -0.01035(17) 0.0486(12) Uani 1 1 d . . .
H10A H 0.0851 -0.8603 0.0146 0.058 Uiso 1 1 calc R . .
N102 N -0.1131(3) -0.6445(2) -0.22992(17) 0.0387(10) Uani 1 1 d . . .
H10B H -0.1342 -0.6533 -0.2614 0.046 Uiso 1 1 calc R . .
N103 N -0.0516(3) -1.1402(2) -0.37326(14) 0.0314(9) Uani 1 1 d . . .
H10C H -0.0719 -1.1854 -0.3715 0.038 Uiso 1 1 calc R . .
N104 N -0.0494(4) -0.8986(2) -0.19868(16) 0.0401(10) Uani 1 1 d . . .
N201 N 0.7307(4) -0.6864(3) -0.01448(18) 0.0580(14) Uani 1 1 d . . .
H20A H 0.7126 -0.6506 0.0075 0.070 Uiso 1 1 calc R . .
N202 N 0.4291(3) -0.5890(3) -0.30799(17) 0.0430(11) Uani 1 1 d . . .
H20B H 0.4332 -0.5422 -0.2900 0.052 Uiso 1 1 calc R . .
N203 N 0.5817(3) -1.0456(2) -0.34841(17) 0.0417(11) Uani 1 1 d . . .
H20C H 0.5766 -1.0507 -0.3802 0.050 Uiso 1 1 calc R . .
N204 N 0.5646(4) -0.7657(3) -0.21631(18) 0.0542(13) Uani 1 1 d . . .
O101 O 0.2114(5) -0.9626(3) -0.02725(18) 0.0819(17) Uani 1 1 d . . .
O102 O -0.0778(4) -0.5551(3) -0.15255(17) 0.0711(14) Uani 1 1 d . . .
O103 O 0.0026(4) -1.0775(2) -0.42549(15) 0.0580(12) Uani 1 1 d . . .
O201 O 0.8314(5) -0.7625(4) -0.02188(19) 0.093(2) Uani 1 1 d . . .
O202 O 0.3861(4) -0.6758(3) -0.38695(17) 0.0712(14) Uani 1 1 d . . .
O203 O 0.6101(4) -1.1047(3) -0.29501(18) 0.0715(14) Uani 1 1 d . . .
C101 C 0.2896(5) -0.8620(3) 0.0851(2) 0.0507(15) Uani 1 1 d . . .
C102 C 0.3072(6) -0.8475(3) 0.1366(2) 0.0580(17) Uani 1 1 d . . .
C103 C 0.2291(6) -0.8743(4) 0.1605(3) 0.071(2) Uani 1 1 d . . .
H10D H 0.2409 -0.8636 0.1955 0.086 Uiso 1 1 calc R . .
C104 C 0.1346(6) -0.9166(4) 0.1335(3) 0.072(2) Uani 1 1 d . . .
H10E H 0.0822 -0.9359 0.1499 0.087 Uiso 1 1 calc R . .
C105 C 0.1159(6) -0.9310(4) 0.0823(3) 0.067(2) Uani 1 1 d . . .
H10F H 0.0503 -0.9591 0.0642 0.080 Uiso 1 1 calc R . .
C106 C 0.1922(5) -0.9047(3) 0.0580(2) 0.0554(17) Uani 1 1 d . . .
C107 C 0.1719(5) -0.9220(3) 0.0026(2) 0.0509(15) Uani 1 1 d . . .
C108 C 0.0704(4) -0.8937(3) -0.05906(19) 0.0403(12) Uani 1 1 d . . .
C109 C 0.1076(4) -0.9280(3) -0.1016(2) 0.0434(13) Uani 1 1 d . . .
H10G H 0.1598 -0.9504 -0.0995 0.052 Uiso 1 1 calc R . .
C110 C 0.0674(4) -0.9292(3) -0.14787(19) 0.0385(12) Uani 1 1 d . . .
H11A H 0.0932 -0.9521 -0.1772 0.046 Uiso 1 1 calc R . .
C111 C -0.0090(4) -0.8976(3) -0.15140(18) 0.0363(11) Uani 1 1 d . . .
C112 C -0.0468(4) -0.8645(3) -0.1087(2) 0.0416(12) Uani 1 1 d . . .
H11B H -0.1001 -0.8432 -0.1108 0.050 Uiso 1 1 calc R . .
C113 C -0.0066(5) -0.8626(3) -0.0627(2) 0.0454(13) Uani 1 1 d . . .
H11C H -0.0325 -0.8397 -0.0334 0.054 Uiso 1 1 calc R . .
C114 C -0.0652(4) -0.8333(3) -0.20432(17) 0.0327(11) Uani 1 1 d . . .
C115 C -0.0156(4) -0.7609(3) -0.1712(2) 0.0412(12) Uani 1 1 d . . .
H11D H 0.0307 -0.7543 -0.1433 0.049 Uiso 1 1 calc R . .
C116 C -0.0323(4) -0.6982(3) -0.1780(2) 0.0412(12) Uani 1 1 d . . .
H11E H 0.0007 -0.6495 -0.1541 0.049 Uiso 1 1 calc R . .
C117 C -0.0963(4) -0.7057(3) -0.21916(18) 0.0327(11) Uani 1 1 d . . .
C118 C -0.1460(4) -0.7781(3) -0.25283(18) 0.0333(11) Uani 1 1 d . . .
H11F H -0.1896 -0.7842 -0.2815 0.040 Uiso 1 1 calc R . .
C119 C -0.1329(4) -0.8411(3) -0.24517(18) 0.0334(11) Uani 1 1 d . . .
H11G H -0.1699 -0.8899 -0.2677 0.040 Uiso 1 1 calc R . .
C120 C -0.1008(4) -0.5744(3) -0.1979(2) 0.0444(13) Uani 1 1 d . . .
C121 C -0.1158(4) -0.5186(3) -0.2206(2) 0.0385(12) Uani 1 1 d . . .
C122 C -0.1906(4) -0.4835(3) -0.2061(2) 0.0509(15) Uani 1 1 d . . .
H12A H -0.2333 -0.4977 -0.1839 0.061 Uiso 1 1 calc R . .
C123 C -0.2027(5) -0.4285(4) -0.2235(3) 0.0551(16) Uani 1 1 d . . .
H12B H -0.2545 -0.4057 -0.2138 0.066 Uiso 1 1 calc R . .
C124 C -0.1403(5) -0.4064(3) -0.2548(2) 0.0506(15) Uani 1 1 d . . .
H12C H -0.1493 -0.3684 -0.2667 0.061 Uiso 1 1 calc R . .
C125 C -0.0644(4) -0.4392(3) -0.2692(2) 0.0415(12) Uani 1 1 d . . .
C126 C -0.0526(4) -0.4968(3) -0.25282(19) 0.0361(11) Uani 1 1 d . . .
C127 C -0.0476(4) -0.9591(3) -0.24275(18) 0.0342(11) Uani 1 1 d . . .
C128 C -0.1074(4) -1.0325(3) -0.2515(2) 0.0416(12) Uani 1 1 d . . .
H12D H -0.1492 -1.0420 -0.2278 0.050 Uiso 1 1 calc R . .
C129 C -0.1066(4) -1.0916(3) -0.29406(19) 0.0373(12) Uani 1 1 d . . .
H12E H -0.1472 -1.1412 -0.2991 0.045 Uiso 1 1 calc R . .
C130 C -0.0471(4) -1.0788(3) -0.32918(18) 0.0313(10) Uani 1 1 d . . .
C131 C 0.0140(4) -1.0058(3) -0.32034(18) 0.0326(11) Uani 1 1 d . . .
H13A H 0.0560 -0.9962 -0.3440 0.039 Uiso 1 1 calc R . .
C132 C 0.0136(4) -0.9478(3) -0.27768(19) 0.0353(11) Uani 1 1 d . . .
H13B H 0.0564 -0.8987 -0.2720 0.042 Uiso 1 1 calc R . .
C133 C -0.0282(4) -1.1366(3) -0.41734(19) 0.0352(11) Uani 1 1 d . . .
C134 C -0.0424(4) -1.2114(3) -0.45882(19) 0.0335(11) Uani 1 1 d . . .
C135 C -0.1346(4) -1.2491(3) -0.4898(2) 0.0393(12) Uani 1 1 d . . .
H13C H -0.1905 -1.2298 -0.4835 0.047 Uiso 1 1 calc R . .
C136 C -0.1453(4) -1.3150(3) -0.5300(2) 0.0444(13) Uani 1 1 d . . .
H13D H -0.2086 -1.3407 -0.5511 0.053 Uiso 1 1 calc R . .
C137 C -0.0644(4) -1.3434(3) -0.5394(2) 0.0404(12) Uani 1 1 d . . .
H13E H -0.0723 -1.3887 -0.5668 0.049 Uiso 1 1 calc R . .
C138 C 0.0285(4) -1.3059(3) -0.50884(18) 0.0328(11) Uani 1 1 d . . .
C139 C 0.0402(4) -1.2399(3) -0.46798(17) 0.0300(10) Uani 1 1 d . . .
C201 C 0.7291(5) -0.7105(3) 0.0869(2) 0.0518(15) Uani 1 1 d . . .
C202 C 0.7506(5) -0.6937(3) 0.1385(2) 0.0583(17) Uani 1 1 d . . .
C203 C 0.8494(6) -0.6578(4) 0.1634(3) 0.067(2) Uani 1 1 d . . .
H20D H 0.8633 -0.6439 0.1986 0.080 Uiso 1 1 calc R . .
C204 C 0.9267(6) -0.6427(5) 0.1367(3) 0.076(2) Uani 1 1 d . . .
H20E H 0.9940 -0.6189 0.1536 0.092 Uiso 1 1 calc R . .
C205 C 0.9072(6) -0.6617(4) 0.0855(3) 0.070(2) Uani 1 1 d . . .
H20F H 0.9616 -0.6519 0.0675 0.084 Uiso 1 1 calc R . .
C206 C 0.8082(5) -0.6952(4) 0.0597(2) 0.0602(18) Uani 1 1 d . . .
C207 C 0.7915(5) -0.7181(4) 0.0039(2) 0.0630(19) Uani 1 1 d . . .
C208 C 0.6929(4) -0.7049(3) -0.0658(2) 0.0464(14) Uani 1 1 d . . .
C209 C 0.6049(5) -0.6897(4) -0.0769(2) 0.0522(15) Uani 1 1 d . . .
H20G H 0.5725 -0.6664 -0.0504 0.063 Uiso 1 1 calc R . .
C210 C 0.5623(4) -0.7078(4) -0.1263(2) 0.0500(14) Uani 1 1 d . . .
H21A H 0.5016 -0.6967 -0.1332 0.060 Uiso 1 1 calc R . .
C211 C 0.6086(4) -0.7421(3) -0.1654(2) 0.0435(13) Uani 1 1 d . . .
C212 C 0.6991(4) -0.7549(3) -0.1535(2) 0.0450(13) Uani 1 1 d . . .
H21B H 0.7328 -0.7769 -0.1798 0.054 Uiso 1 1 calc R . .
C213 C 0.7414(4) -0.7367(3) -0.1047(2) 0.0481(14) Uani 1 1 d . . .
H21C H 0.8034 -0.7460 -0.0977 0.058 Uiso 1 1 calc R . .
C214 C 0.5241(5) -0.7199(3) -0.2354(2) 0.0453(13) Uani 1 1 d . . .
C215 C 0.4463(4) -0.7527(3) -0.2758(2) 0.0470(14) Uani 1 1 d . . .
H21D H 0.4154 -0.8056 -0.2874 0.056 Uiso 1 1 calc R . .
C216 C 0.4127(4) -0.7112(3) -0.2994(2) 0.0453(13) Uani 1 1 d . . .
H21E H 0.3607 -0.7355 -0.3275 0.054 Uiso 1 1 calc R . .
C217 C 0.4549(4) -0.6333(3) -0.2822(2) 0.0423(13) Uani 1 1 d . . .
C218 C 0.5270(4) -0.5988(3) -0.2391(2) 0.0482(14) Uani 1 1 d . . .
H21F H 0.5526 -0.5454 -0.2254 0.058 Uiso 1 1 calc R . .
C219 C 0.5615(5) -0.6415(3) -0.2165(2) 0.0494(14) Uani 1 1 d . . .
H21G H 0.6114 -0.6172 -0.1875 0.059 Uiso 1 1 calc R . .
C220 C 0.3987(4) -0.6117(3) -0.3577(2) 0.0471(14) Uani 1 1 d . . .
C221 C 0.3829(4) -0.5523(3) -0.3764(2) 0.0427(13) Uani 1 1 d . . .
C222 C 0.4456(5) -0.5318(4) -0.4087(2) 0.0556(16) Uani 1 1 d . . .
H22A H 0.4983 -0.5541 -0.4175 0.067 Uiso 1 1 calc R . .
C223 C 0.4312(5) -0.4786(4) -0.4282(3) 0.0635(18) Uani 1 1 d . . .
H22B H 0.4748 -0.4640 -0.4499 0.076 Uiso 1 1 calc R . .
C224 C 0.3541(5) -0.4469(4) -0.4161(2) 0.0548(16) Uani 1 1 d . . .
H22C H 0.3441 -0.4113 -0.4302 0.066 Uiso 1 1 calc R . .
C225 C 0.2904(4) -0.4666(3) -0.3836(2) 0.0449(13) Uani 1 1 d . . .
C226 C 0.3053(4) -0.5197(3) -0.3637(2) 0.0393(12) Uani 1 1 d . . .
C227 C 0.5694(5) -0.8362(3) -0.2503(2) 0.0464(14) Uani 1 1 d . . .
C228 C 0.5432(6) -0.8997(3) -0.2371(2) 0.0620(19) Uani 1 1 d . . .
H22D H 0.5203 -0.8958 -0.2059 0.074 Uiso 1 1 calc R . .
C229 C 0.5497(6) -0.9679(3) -0.2680(2) 0.0605(18) Uani 1 1 d . . .
H22E H 0.5333 -1.0101 -0.2576 0.073 Uiso 1 1 calc R . .
C230 C 0.5801(4) -0.9758(3) -0.3142(2) 0.0414(12) Uani 1 1 d . . .
C231 C 0.6039(4) -0.9131(3) -0.3280(2) 0.0403(12) Uani 1 1 d . . .
H23A H 0.6237 -0.9175 -0.3599 0.048 Uiso 1 1 calc R . .
C232 C 0.5993(4) -0.8439(3) -0.2961(2) 0.0438(13) Uani 1 1 d . . .
H23B H 0.6171 -0.8014 -0.3061 0.053 Uiso 1 1 calc R . .
C233 C 0.5902(4) -1.1062(3) -0.3374(2) 0.0484(14) Uani 1 1 d . . .
C234 C 0.5754(4) -1.1763(3) -0.3821(2) 0.0421(13) Uani 1 1 d . . .
C235 C 0.6539(4) -1.2086(4) -0.3903(3) 0.0538(16) Uani 1 1 d . . .
H23C H 0.7162 -1.1849 -0.3682 0.065 Uiso 1 1 calc R . .
C236 C 0.6427(5) -1.2746(4) -0.4301(3) 0.0569(17) Uani 1 1 d . . .
H23D H 0.6971 -1.2959 -0.4350 0.068 Uiso 1 1 calc R . .
C237 C 0.5538(5) -1.3093(3) -0.4622(2) 0.0499(14) Uani 1 1 d . . .
H23E H 0.5471 -1.3541 -0.4899 0.060 Uiso 1 1 calc R . .
C238 C 0.4722(4) -1.2792(3) -0.4548(2) 0.0390(12) Uani 1 1 d . . .
C239 C 0.4825(4) -1.2126(3) -0.4143(2) 0.0375(12) Uani 1 1 d . . .
N011 N 0.2130(5) -1.1395(4) -0.2644(2) 0.0713(17) Uani 1 1 d . . .
O011 O 0.2716(7) -1.0177(4) -0.2105(3) 0.137(3) Uani 1 1 d . . .
C011 C 0.2034(9) -1.0716(6) -0.2366(3) 0.092(3) Uani 1 1 d . . .
H01A H 0.1375 -1.0660 -0.2377 0.110 Uiso 1 1 calc R . .
C012 C 0.1262(10) -1.1980(6) -0.2935(4) 0.124(4) Uani 1 1 d . . .
H01B H 0.0665 -1.1801 -0.2889 0.187 Uiso 1 1 calc R . .
H01C H 0.1176 -1.2414 -0.2828 0.187 Uiso 1 1 calc R . .
H01D H 0.1344 -1.2130 -0.3289 0.187 Uiso 1 1 calc R . .
C013 C 0.3090(10) -1.1519(9) -0.2649(4) 0.135(5) Uani 1 1 d . . .
H01E H 0.3603 -1.1061 -0.2429 0.203 Uiso 1 1 calc R . .
H01F H 0.3250 -1.1647 -0.2991 0.203 Uiso 1 1 calc R . .
H01G H 0.3081 -1.1935 -0.2532 0.203 Uiso 1 1 calc R . .
N021 N 0.4780(5) -0.6594(3) 0.2928(2) 0.0640(15) Uani 1 1 d . . .
O021 O 0.4860(4) -0.5722(3) 0.25673(19) 0.0713(14) Uani 1 1 d . . .
C021 C 0.5241(6) -0.6128(3) 0.2715(2) 0.0600(17) Uani 1 1 d . . .
H02A H 0.5923 -0.6102 0.2672 0.072 Uiso 1 1 calc R . .
C022 C 0.3737(8) -0.6670(6) 0.3004(4) 0.112(3) Uani 1 1 d . . .
H02B H 0.3499 -0.6309 0.2897 0.169 Uiso 1 1 calc R . .
H02C H 0.3689 -0.6568 0.3359 0.169 Uiso 1 1 calc R . .
H02D H 0.3317 -0.7183 0.2807 0.169 Uiso 1 1 calc R . .
C023 C 0.5281(7) -0.7091(4) 0.3062(3) 0.083(3) Uani 1 1 d . . .
H02E H 0.5977 -0.6978 0.2993 0.125 Uiso 1 1 calc R . .
H02F H 0.4915 -0.7617 0.2864 0.125 Uiso 1 1 calc R . .
H02G H 0.5284 -0.7008 0.3419 0.125 Uiso 1 1 calc R . .
N031 N -0.2511(4) -0.6104(3) -0.35515(19) 0.0552(13) Uani 1 1 d . . .
O031 O -0.1941(4) -0.6982(3) -0.33666(18) 0.0754(14) Uani 1 1 d . . .
C031 C -0.1847(5) -0.6470(4) -0.3540(2) 0.0617(18) Uani 1 1 d . . .
H03A H -0.1246 -0.6333 -0.3674 0.074 Uiso 1 1 calc R . .
C032 C -0.3406(6) -0.6238(6) -0.3330(4) 0.097(3) Uani 1 1 d . . .
H03B H -0.3435 -0.6641 -0.3197 0.146 Uiso 1 1 calc R . .
H03C H -0.4000 -0.6389 -0.3583 0.146 Uiso 1 1 calc R . .
H03D H -0.3398 -0.5777 -0.3057 0.146 Uiso 1 1 calc R . .
C033 C -0.2358(6) -0.5525(4) -0.3767(2) 0.0671(19) Uani 1 1 d . . .
H03E H -0.1728 -0.5484 -0.3910 0.101 Uiso 1 1 calc R . .
H03F H -0.2316 -0.5043 -0.3507 0.101 Uiso 1 1 calc R . .
H03G H -0.2924 -0.5655 -0.4030 0.101 Uiso 1 1 calc R . .
N041 N 0.7094(5) -0.5226(3) 0.1375(2) 0.0635(15) Uani 1 1 d . . .
O041 O 0.6728(6) -0.5648(3) 0.0541(2) 0.0940(19) Uani 1 1 d . . .
C041 C 0.6496(7) -0.5606(4) 0.0954(3) 0.074(2) Uani 1 1 d . . .
H04A H 0.5826 -0.5873 0.0966 0.089 Uiso 1 1 calc R . .
C042 C 0.8152(7) -0.4847(6) 0.1383(4) 0.107(3) Uani 1 1 d . . .
H04B H 0.8278 -0.4904 0.1041 0.161 Uiso 1 1 calc R . .
H04C H 0.8582 -0.5072 0.1529 0.161 Uiso 1 1 calc R . .
H04D H 0.8308 -0.4311 0.1585 0.161 Uiso 1 1 calc R . .
C043 C 0.6785(7) -0.5203(5) 0.1856(3) 0.083(2) Uani 1 1 d . . .
H04E H 0.6067 -0.5481 0.1807 0.124 Uiso 1 1 calc R . .
H04F H 0.6896 -0.4679 0.2073 0.124 Uiso 1 1 calc R . .
H04G H 0.7185 -0.5435 0.2013 0.124 Uiso 1 1 calc R . .
N051 N 0.2993(4) -0.9605(3) -0.3663(2) 0.0565(13) Uani 1 1 d . . .
O051 O 0.2139(4) -0.8761(3) -0.3336(2) 0.0698(13) Uani 1 1 d . . .
C051 C 0.2609(5) -0.9043(4) -0.3649(3) 0.0631(18) Uani 1 1 d . . .
H05A H 0.2716 -0.8847 -0.3910 0.076 Uiso 1 1 calc R . .
C052 C 0.3504(6) -0.9917(5) -0.4075(3) 0.076(2) Uani 1 1 d . . .
H05B H 0.3535 -0.9635 -0.4302 0.114 Uiso 1 1 calc R . .
H05C H 0.3130 -1.0447 -0.4257 0.114 Uiso 1 1 calc R . .
H05D H 0.4191 -0.9878 -0.3944 0.114 Uiso 1 1 calc R . .
C053 C 0.2882(6) -0.9940(5) -0.3291(3) 0.074(2) Uani 1 1 d . . .
H05E H 0.2528 -0.9680 -0.3036 0.110 Uiso 1 1 calc R . .
H05F H 0.3551 -0.9899 -0.3135 0.110 Uiso 1 1 calc R . .
H05G H 0.2492 -1.0472 -0.3446 0.110 Uiso 1 1 calc R . .
N061 N 0.5448(4) -1.1421(3) -0.52209(19) 0.0491(12) Uani 1 1 d . . .
O061 O 0.5738(3) -1.0396(3) -0.45117(17) 0.0609(11) Uani 1 1 d . . .
C061 C 0.5217(5) -1.0852(4) -0.4904(3) 0.0605(17) Uani 1 1 d . . .
H06G H 0.4583 -1.0788 -0.4988 0.073 Uiso 1 1 calc R . .
C062 C 0.4755(6) -1.1947(5) -0.5677(3) 0.080(2) Uani 1 1 d . . .
H06A H 0.4159 -1.1778 -0.5708 0.120 Uiso 1 1 calc R . .
H06B H 0.4546 -1.2451 -0.5657 0.120 Uiso 1 1 calc R . .
H06C H 0.5099 -1.1964 -0.5968 0.120 Uiso 1 1 calc R . .
C063 C 0.6370(6) -1.1578(4) -0.5110(3) 0.069(2) Uani 1 1 d . . .
H06D H 0.6758 -1.1191 -0.4797 0.104 Uiso 1 1 calc R . .
H06E H 0.6769 -1.1578 -0.5382 0.104 Uiso 1 1 calc R . .
H06F H 0.6213 -1.2073 -0.5076 0.104 Uiso 1 1 calc R . .
N071 N -0.1253(4) -1.4020(3) -0.43119(19) 0.0490(12) Uani 1 1 d . . .
O071 O -0.1324(4) -1.2913(2) -0.37567(17) 0.0586(11) Uani 1 1 d . . .
C071 C -0.0857(5) -1.3345(3) -0.3975(2) 0.0505(15) Uani 1 1 d . . .
H07A H -0.0142 -1.3172 -0.3893 0.061 Uiso 1 1 calc R . .
C072 C -0.0622(7) -1.4472(4) -0.4566(3) 0.079(2) Uani 1 1 d . . .
H07B H 0.0087 -1.4212 -0.4419 0.118 Uiso 1 1 calc R . .
H07C H -0.0708 -1.4543 -0.4922 0.118 Uiso 1 1 calc R . .
H07D H -0.0823 -1.4964 -0.4527 0.118 Uiso 1 1 calc R . .
C073 C -0.2328(6) -1.4312(4) -0.4472(3) 0.082(2) Uani 1 1 d . . .
H07E H -0.2659 -1.3960 -0.4268 0.123 Uiso 1 1 calc R . .
H07F H -0.2580 -1.4801 -0.4434 0.123 Uiso 1 1 calc R . .
H07G H -0.2478 -1.4373 -0.4824 0.123 Uiso 1 1 calc R . .
O081 O 1.0785(5) -0.7670(3) 0.0704(2) 0.0850(17) Uani 1 1 d . . .
N081 N 0.9777(7) -0.8039(4) 0.1231(3) 0.092(2) Uani 1 1 d . . .
C081 C 1.0640(8) -0.7668(5) 0.1127(3) 0.087(3) Uani 1 1 d . . .
H08A H 1.1179 -0.7382 0.1395 0.104 Uiso 1 1 calc R . .
C082 C 0.9672(12) -0.8002(8) 0.1740(4) 0.146(5) Uani 1 1 d . . .
H08B H 1.0315 -0.7702 0.1960 0.219 Uiso 1 1 calc R . .
H08C H 0.9488 -0.8512 0.1750 0.219 Uiso 1 1 calc R . .
H08D H 0.9144 -0.7767 0.1854 0.219 Uiso 1 1 calc R . .
C083 C 0.8909(9) -0.8468(6) 0.0824(5) 0.117(4) Uani 1 1 d . . .
H08E H 0.9111 -0.8440 0.0507 0.175 Uiso 1 1 calc R . .
H08F H 0.8349 -0.8251 0.0897 0.175 Uiso 1 1 calc R . .
H08G H 0.8694 -0.8995 0.0800 0.175 Uiso 1 1 calc R . .
O091 O 0.677(3) -0.3396(18) 0.1046(6) 0.48(2) Uani 1 1 d . A 1
N091 N 0.7332(8) -0.2803(6) 0.1857(7) 0.145(5) Uani 1 1 d . A 1
C091 C 0.6661(14) -0.3465(7) 0.1408(10) 0.224(14) Uani 1 1 d . A 1
H09H H 0.6196 -0.3892 0.1438 0.269 Uiso 1 1 calc R A 1
C092 C 0.7871(15) -0.2736(11) 0.2286(7) 0.197(10) Uani 1 1 d . A 1
H09D H 0.8215 -0.2216 0.2506 0.296 Uiso 1 1 d R A 1
H09E H 0.8371 -0.3006 0.2186 0.296 Uiso 1 1 d R A 1
H09F H 0.7403 -0.2987 0.2464 0.296 Uiso 1 1 d R A 1
C093 C 0.7386(9) -0.2169(8) 0.1793(5) 0.117(4) Uani 1 1 d . A 1
H09A H 0.7793 -0.1714 0.2066 0.175 Uiso 1 1 d R A 1
H09B H 0.6690 -0.2149 0.1748 0.175 Uiso 1 1 d R A 1
H09C H 0.7670 -0.2200 0.1483 0.175 Uiso 1 1 d R A 1
O2W O 0.719(2) -0.2526(18) 0.1255(12) 0.125(12) Uani 0.25 1 d P B 2
O3W O 0.7144(17) -0.1544(18) 0.2048(13) 0.241(14) Uani 0.50 1 d P C 2
N11 N 0.7628(13) -0.4159(7) -0.0234(4) 0.205(8) Uani 1 1 d U D 1
C11 C 0.8293(17) -0.3882(9) 0.0273(5) 0.197(8) Uani 1 1 d U D 1
H11H H 0.8256 -0.4318 0.0378 0.236 Uiso 1 1 calc R D 1
H11I H 0.8016 -0.3529 0.0522 0.236 Uiso 1 1 calc R D 1
C12 C 0.946(2) -0.3465(10) 0.0281(7) 0.273(14) Uani 1 1 d U D 1
H12F H 0.9616 -0.2928 0.0481 0.410 Uiso 1 1 calc R D 1
H12G H 0.9585 -0.3525 -0.0062 0.410 Uiso 1 1 calc R D 1
H12H H 0.9890 -0.3688 0.0428 0.410 Uiso 1 1 calc R D 1
C13 C 0.8162(12) -0.4852(10) -0.0633(5) 0.152(6) Uani 1 1 d . D 1
H13F H 0.7614 -0.5252 -0.0888 0.183 Uiso 1 1 calc R D 1
H13G H 0.8651 -0.4607 -0.0810 0.183 Uiso 1 1 calc R D 1
C14 C 0.869(3) -0.5214(16) -0.0343(11) 0.38(2) Uani 1 1 d . D 1
H14A H 0.8957 -0.5588 -0.0576 0.572 Uiso 1 1 calc R D 1
H14B H 0.8213 -0.5462 -0.0169 0.572 Uiso 1 1 calc R D 1
H14C H 0.9255 -0.4825 -0.0098 0.572 Uiso 1 1 calc R D 1
C15 C 0.675(2) -0.4587(10) -0.0146(8) 0.303(18) Uani 1 1 d U D 1
H15A H 0.6509 -0.4276 0.0146 0.363 Uiso 1 1 calc R D 1
H15B H 0.6874 -0.5015 -0.0070 0.363 Uiso 1 1 calc R D 1
C16 C 0.5855(16) -0.4916(10) -0.0655(10) 0.250(11) Uani 1 1 d U D 1
H16A H 0.5224 -0.5207 -0.0588 0.375 Uiso 1 1 calc R D 1
H16B H 0.6082 -0.5240 -0.0940 0.375 Uiso 1 1 calc R D 1
H16C H 0.5742 -0.4492 -0.0733 0.375 Uiso 1 1 calc R D 1
C17 C 0.7566(19) -0.3380(17) -0.0307(12) 0.35(2) Uani 1 1 d U D 1
H17A H 0.8202 -0.2977 -0.0137 0.421 Uiso 1 1 calc R D 1
H17B H 0.7510 -0.3458 -0.0668 0.421 Uiso 1 1 calc R D 1
C18 C 0.677(3) -0.3146(19) -0.0122(18) 0.54(4) Uani 1 1 d U D 1
H18A H 0.6975 -0.2595 0.0029 0.803 Uiso 1 1 calc R D 1
H18B H 0.6550 -0.3362 0.0131 0.803 Uiso 1 1 calc R D 1
H18C H 0.6205 -0.3313 -0.0395 0.803 Uiso 1 1 calc R D 1
O4W O 0.766(3) -0.434(2) -0.0681(14) 0.125(10) Uani 0.25 1 d PU E 2
N21 N 0.5313(6) -0.9642(3) -0.0939(2) 0.078(2) Uani 1 1 d . . .
C21 C 0.4531(8) -1.0284(5) -0.1356(3) 0.098(3) Uani 1 1 d . . .
H21H H 0.4295 -1.0079 -0.1598 0.118 Uiso 1 1 calc R . .
H21I H 0.4864 -1.0661 -0.1536 0.118 Uiso 1 1 calc R . .
C22 C 0.3619(8) -1.0679(5) -0.1171(4) 0.099(3) Uani 1 1 d . . .
H22F H 0.3151 -1.1077 -0.1456 0.148 Uiso 1 1 calc R . .
H22G H 0.3277 -1.0313 -0.0997 0.148 Uiso 1 1 calc R . .
H22H H 0.3841 -1.0900 -0.0941 0.148 Uiso 1 1 calc R . .
C23 C 0.5803(10) -0.9974(5) -0.0615(3) 0.120(5) Uani 1 1 d . . .
H23F H 0.5288 -1.0190 -0.0436 0.144 Uiso 1 1 calc R . .
H23G H 0.6024 -1.0391 -0.0836 0.144 Uiso 1 1 calc R . .
C24 C 0.6704(9) -0.9416(5) -0.0233(3) 0.124(5) Uani 1 1 d . . .
H24A H 0.6978 -0.9674 -0.0044 0.186 Uiso 1 1 calc R . .
H24B H 0.6490 -0.9009 -0.0004 0.186 Uiso 1 1 calc R . .
H24C H 0.7227 -0.9205 -0.0407 0.186 Uiso 1 1 calc R . .
C25 C 0.4788(10) -0.9115(5) -0.0611(4) 0.113(4) Uani 1 1 d . . .
H25A H 0.4319 -0.9399 -0.0446 0.135 Uiso 1 1 calc R . .
H25B H 0.5306 -0.8706 -0.0345 0.135 Uiso 1 1 calc R . .
C26 C 0.4204(8) -0.8761(4) -0.0868(3) 0.091(3) Uani 1 1 d . . .
H26A H 0.3902 -0.8434 -0.0621 0.136 Uiso 1 1 calc R . .
H26B H 0.3670 -0.9157 -0.1124 0.136 Uiso 1 1 calc R . .
H26C H 0.4660 -0.8462 -0.1024 0.136 Uiso 1 1 calc R . .
C27 C 0.6088(9) -0.9220(6) -0.1163(4) 0.118(4) Uani 1 1 d . . .
H27A H 0.6562 -0.8792 -0.0889 0.142 Uiso 1 1 calc R . .
H27B H 0.5746 -0.9008 -0.1367 0.142 Uiso 1 1 calc R . .
C28 C 0.6703(8) -0.9676(6) -0.1491(5) 0.112(4) Uani 1 1 d . . .
H28A H 0.7191 -0.9349 -0.1619 0.168 Uiso 1 1 calc R . .
H28B H 0.6247 -1.0092 -0.1772 0.168 Uiso 1 1 calc R . .
H28C H 0.7063 -0.9879 -0.1292 0.168 Uiso 1 1 calc R . .
N31 N -0.0613(3) -0.8685(2) -0.41086(17) 0.0400(10) Uani 1 1 d . . .
C31 C -0.1208(5) -0.8904(4) -0.3734(2) 0.0542(15) Uani 1 1 d . . .
H31A H -0.1676 -0.8594 -0.3647 0.065 Uiso 1 1 calc R . .
H31B H -0.0735 -0.8776 -0.3426 0.065 Uiso 1 1 calc R . .
C32 C -0.1819(5) -0.9723(4) -0.3891(3) 0.0543(15) Uani 1 1 d . . .
H32A H -0.2181 -0.9803 -0.3620 0.081 Uiso 1 1 calc R . .
H32B H -0.1366 -1.0040 -0.3964 0.081 Uiso 1 1 calc R . .
H32C H -0.2306 -0.9858 -0.4191 0.081 Uiso 1 1 calc R . .
C33 C 0.0173(5) -0.9107(4) -0.4200(3) 0.0562(16) Uani 1 1 d . . .
H33A H 0.0552 -0.9020 -0.3873 0.067 Uiso 1 1 calc R . .
H33B H -0.0181 -0.9652 -0.4356 0.067 Uiso 1 1 calc R . .
C34 C 0.0918(5) -0.8891(5) -0.4528(3) 0.0660(19) Uani 1 1 d . . .
H34A H 0.1397 -0.9187 -0.4564 0.099 Uiso 1 1 calc R . .
H34B H 0.1287 -0.8354 -0.4375 0.099 Uiso 1 1 calc R . .
H34C H 0.0557 -0.8992 -0.4858 0.099 Uiso 1 1 calc R . .
C35 C -0.1288(6) -0.8903(5) -0.4600(3) 0.071(2) Uani 1 1 d . . .
H35A H -0.1513 -0.9459 -0.4759 0.085 Uiso 1 1 calc R . .
H35B H -0.0885 -0.8700 -0.4826 0.085 Uiso 1 1 calc R . .
C36 C -0.2215(6) -0.8623(5) -0.4553(3) 0.072(2) Uani 1 1 d . . .
H36A H -0.2612 -0.8789 -0.4885 0.108 Uiso 1 1 calc R . .
H36B H -0.2001 -0.8072 -0.4408 0.108 Uiso 1 1 calc R . .
H36C H -0.2628 -0.8828 -0.4336 0.108 Uiso 1 1 calc R . .
C37 C -0.0111(6) -0.7842(4) -0.3908(4) 0.079(2) Uani 1 1 d . . .
H37A H 0.0239 -0.7705 -0.4170 0.095 Uiso 1 1 calc R . .
H37B H -0.0647 -0.7589 -0.3848 0.095 Uiso 1 1 calc R . .
C38 C 0.0630(6) -0.7533(4) -0.3439(3) 0.081(2) Uani 1 1 d . . .
H38A H 0.0897 -0.6985 -0.3343 0.121 Uiso 1 1 calc R . .
H38B H 0.1186 -0.7757 -0.3496 0.121 Uiso 1 1 calc R . .
H38C H 0.0295 -0.7653 -0.3172 0.121 Uiso 1 1 calc R . .
O1W O 0.3922(6) -0.6219(5) 0.1529(3) 0.124(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 S7 2.154(2) . ?
Co1 S2 2.164(2) . ?
Co1 S1 2.1665(18) . ?
Co1 S8 2.1671(18) . ?
Co2 S9 2.1607(15) . ?
Co2 S10 2.1618(17) . ?
Co2 S3 2.1655(15) . ?
Co2 S4 2.1667(16) . ?
Co3 S12 2.1662(15) . ?
Co3 S11 2.1663(15) . ?
Co3 S5 2.1692(14) . ?
Co3 S6 2.1694(15) . ?
S1 C101 1.738(7) . ?
S2 C102 1.762(7) . ?
S3 C126 1.762(5) . ?
S4 C125 1.757(6) . ?
S5 C139 1.760(5) . ?
S6 C138 1.757(5) . ?
S7 C201 1.755(7) . ?
S8 C202 1.751(8) . ?
S9 C226 1.755(6) . ?
S10 C225 1.756(6) . ?
S11 C239 1.754(5) . ?
S12 C238 1.756(6) . ?
N101 C107 1.337(8) . ?
N101 C108 1.428(7) . ?
N102 C120 1.342(7) . ?
N102 C117 1.409(6) . ?
N103 C133 1.340(6) . ?
N103 C130 1.416(6) . ?
N104 C114 1.417(6) . ?
N104 C127 1.429(6) . ?
N104 C111 1.431(6) . ?
N201 C207 1.349(8) . ?
N201 C208 1.427(7) . ?
N202 C220 1.350(8) . ?
N202 C217 1.413(7) . ?
N203 C233 1.362(7) . ?
N203 C230 1.407(7) . ?
N204 C214 1.410(8) . ?
N204 C211 1.425(7) . ?
N204 C227 1.429(8) . ?
O101 C107 1.223(8) . ?
O102 C120 1.227(7) . ?
O103 C133 1.233(6) . ?
O201 C207 1.219(8) . ?
O202 C220 1.223(7) . ?
O203 C233 1.220(7) . ?
C101 C102 1.403(8) . ?
C101 C106 1.415(9) . ?
C102 C103 1.393(10) . ?
C103 C104 1.381(10) . ?
C104 C105 1.395(9) . ?
C105 C106 1.382(10) . ?
C106 C107 1.502(8) . ?
C108 C113 1.377(8) . ?
C108 C109 1.385(8) . ?
C109 C110 1.401(8) . ?
C110 C111 1.378(8) . ?
C111 C112 1.384(7) . ?
C112 C113 1.390(8) . ?
C114 C115 1.390(7) . ?
C114 C119 1.403(7) . ?
C115 C116 1.386(8) . ?
C116 C117 1.381(7) . ?
C117 C118 1.395(7) . ?
C118 C119 1.383(7) . ?
C120 C121 1.499(8) . ?
C121 C126 1.398(8) . ?
C121 C122 1.400(8) . ?
C122 C123 1.375(9) . ?
C123 C124 1.375(9) . ?
C124 C125 1.387(8) . ?
C125 C126 1.404(7) . ?
C127 C132 1.382(7) . ?
C127 C128 1.397(7) . ?
C128 C129 1.384(7) . ?
C129 C130 1.380(7) . ?
C130 C131 1.396(7) . ?
C131 C132 1.371(7) . ?
C133 C134 1.513(7) . ?
C134 C135 1.388(7) . ?
C134 C139 1.402(7) . ?
C135 C136 1.388(8) . ?
C136 C137 1.380(8) . ?
C137 C138 1.390(7) . ?
C138 C139 1.397(7) . ?
C201 C202 1.402(9) . ?
C201 C206 1.406(10) . ?
C202 C203 1.395(10) . ?
C203 C204 1.377(11) . ?
C204 C205 1.381(10) . ?
C205 C206 1.403(10) . ?
C206 C207 1.499(9) . ?
C208 C209 1.376(8) . ?
C208 C213 1.388(8) . ?
C209 C210 1.396(9) . ?
C210 C211 1.388(8) . ?
C211 C212 1.390(8) . ?
C212 C213 1.381(8) . ?
C214 C215 1.390(8) . ?
C214 C219 1.396(8) . ?
C215 C216 1.369(8) . ?
C216 C217 1.393(8) . ?
C217 C218 1.395(8) . ?
C218 C219 1.376(9) . ?
C220 C221 1.496(8) . ?
C221 C222 1.389(8) . ?
C221 C226 1.396(8) . ?
C222 C223 1.390(10) . ?
C223 C224 1.377(10) . ?
C224 C225 1.396(8) . ?
C225 C226 1.397(8) . ?
C227 C232 1.370(8) . ?
C227 C228 1.388(8) . ?
C228 C229 1.374(9) . ?
C229 C230 1.383(9) . ?
C230 C231 1.383(8) . ?
C231 C232 1.387(8) . ?
C233 C234 1.498(8) . ?
C234 C235 1.391(8) . ?
C234 C239 1.408(8) . ?
C235 C236 1.382(10) . ?
C236 C237 1.365(9) . ?
C237 C238 1.404(8) . ?
C238 C239 1.401(8) . ?
N011 C011 1.357(11) . ?
N011 C013 1.415(13) . ?
N011 C012 1.417(11) . ?
O011 C011 1.207(11) . ?
N021 C021 1.314(9) . ?
N021 C022 1.452(11) . ?
N021 C023 1.470(10) . ?
O021 C021 1.233(8) . ?
N031 C031 1.316(9) . ?
N031 C032 1.428(9) . ?
N031 C033 1.441(9) . ?
O031 C031 1.243(9) . ?
N041 C041 1.295(10) . ?
N041 C043 1.456(9) . ?
N041 C042 1.458(11) . ?
O041 C041 1.224(9) . ?
N051 C051 1.339(9) . ?
N051 C053 1.422(9) . ?
N051 C052 1.452(9) . ?
O051 C051 1.209(9) . ?
N061 C061 1.315(8) . ?
N061 C063 1.437(8) . ?
N061 C062 1.468(9) . ?
O061 C061 1.226(8) . ?
N071 C071 1.311(8) . ?
N071 C073 1.439(9) . ?
N071 C072 1.461(8) . ?
O071 C071 1.230(7) . ?
O081 C081 1.237(10) . ?
N081 C081 1.335(12) . ?
N081 C082 1.455(12) . ?
N081 C083 1.481(13) . ?
O091 C091 1.10(3) . ?
N091 C093 1.303(16) . ?
N091 C092 1.35(2) . ?
N091 C091 1.53(2) . ?
N11 C15 1.38(2) . ?
N11 C11 1.53(2) . ?
N11 C17 1.64(3) . ?
N11 C13 1.82(2) . ?
C11 C12 1.61(3) . ?
C13 C14 1.53(3) . ?
C15 C16 1.69(3) . ?
C17 C18 1.38(5) . ?
N21 C27 1.490(14) . ?
N21 C25 1.522(13) . ?
N21 C23 1.522(9) . ?
N21 C21 1.534(10) . ?
C21 C22 1.522(14) . ?
C23 C24 1.521(13) . ?
C25 C26 1.499(11) . ?
C27 C28 1.530(16) . ?
N31 C31 1.496(7) . ?
N31 C37 1.514(9) . ?
N31 C35 1.517(8) . ?
N31 C33 1.519(7) . ?
C31 C32 1.513(9) . ?
C33 C34 1.505(9) . ?
C35 C36 1.521(10) . ?
C37 C38 1.489(12) . ?

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
S7 Co1 S2 177.01(7) . . ?
S7 Co1 S1 86.34(7) . . ?
S2 Co1 S1 91.76(8) . . ?
S7 Co1 S8 91.83(8) . . ?
S2 Co1 S8 90.05(7) . . ?
S1 Co1 S8 178.13(9) . . ?
S9 Co2 S10 91.78(6) . . ?
S9 Co2 S3 86.72(5) . . ?
S10 Co2 S3 177.17(7) . . ?
S9 Co2 S4 177.36(7) . . ?
S10 Co2 S4 89.85(6) . . ?
S3 Co2 S4 91.73(6) . . ?
S12 Co3 S11 91.40(6) . . ?
S12 Co3 S5 178.90(6) . . ?
S11 Co3 S5 87.80(5) . . ?
S12 Co3 S6 89.45(6) . . ?
S11 Co3 S6 178.91(6) . . ?
S5 Co3 S6 91.34(5) . . ?
C101 S1 Co1 105.3(2) . . ?
C102 S2 Co1 104.5(2) . . ?
C126 S3 Co2 105.15(19) . . ?
C125 S4 Co2 105.13(18) . . ?
C139 S5 Co3 104.97(16) . . ?
C138 S6 Co3 105.62(17) . . ?
C201 S7 Co1 105.1(2) . . ?
C202 S8 Co1 104.9(2) . . ?
C226 S9 Co2 105.36(19) . . ?
C225 S10 Co2 104.7(2) . . ?
C239 S11 Co3 105.47(19) . . ?
C238 S12 Co3 105.08(18) . . ?
C107 N101 C108 128.9(5) . . ?
C120 N102 C117 127.9(5) . . ?
C133 N103 C130 126.8(4) . . ?
C114 N104 C127 118.1(4) . . ?
C114 N104 C111 121.4(4) . . ?
C127 N104 C111 118.3(4) . . ?
C207 N201 C208 126.9(5) . . ?
C220 N202 C217 126.2(5) . . ?
C233 N203 C230 126.7(5) . . ?
C214 N204 C211 122.8(5) . . ?
C214 N204 C227 118.5(5) . . ?
C211 N204 C227 118.4(5) . . ?
C102 C101 C106 119.1(6) . . ?
C102 C101 S1 119.1(5) . . ?
C106 C101 S1 121.8(5) . . ?
C103 C102 C101 120.1(6) . . ?
C103 C102 S2 120.7(5) . . ?
C101 C102 S2 119.2(5) . . ?
C104 C103 C102 120.3(6) . . ?
C103 C104 C105 120.2(7) . . ?
C106 C105 C104 120.3(7) . . ?
C105 C106 C101 119.9(6) . . ?
C105 C106 C107 120.0(6) . . ?
C101 C106 C107 120.1(6) . . ?
O101 C107 N101 123.9(5) . . ?
O101 C107 C106 122.4(6) . . ?
N101 C107 C106 113.7(6) . . ?
C113 C108 C109 120.0(5) . . ?
C113 C108 N101 117.0(5) . . ?
C109 C108 N101 123.0(5) . . ?
C108 C109 C110 119.1(5) . . ?
C111 C110 C109 120.9(5) . . ?
C110 C111 C112 119.4(5) . . ?
C110 C111 N104 120.6(5) . . ?
C112 C111 N104 119.9(5) . . ?
C111 C112 C113 119.9(5) . . ?
C108 C113 C112 120.7(5) . . ?
C115 C114 C119 117.9(5) . . ?
C115 C114 N104 122.8(5) . . ?
C119 C114 N104 119.3(4) . . ?
C116 C115 C114 121.3(5) . . ?
C117 C116 C115 120.8(5) . . ?
C116 C117 C118 118.3(5) . . ?
C116 C117 N102 124.0(5) . . ?
C118 C117 N102 117.7(4) . . ?
C119 C118 C117 121.2(5) . . ?
C118 C119 C114 120.4(5) . . ?
O102 C120 N102 123.3(5) . . ?
O102 C120 C121 120.4(5) . . ?
N102 C120 C121 116.3(5) . . ?
C126 C121 C122 119.3(5) . . ?
C126 C121 C120 122.0(5) . . ?
C122 C121 C120 118.6(5) . . ?
C123 C122 C121 120.6(6) . . ?
C124 C123 C122 120.4(6) . . ?
C123 C124 C125 120.3(6) . . ?
C124 C125 C126 120.0(5) . . ?
C124 C125 S4 120.8(5) . . ?
C126 C125 S4 119.1(4) . . ?
C121 C126 C125 119.4(5) . . ?
C121 C126 S3 121.7(4) . . ?
C125 C126 S3 118.8(4) . . ?
C132 C127 C128 117.7(5) . . ?
C132 C127 N104 121.8(5) . . ?
C128 C127 N104 120.5(5) . . ?
C129 C128 C127 121.1(5) . . ?
C130 C129 C128 120.3(5) . . ?
C129 C130 C131 118.9(5) . . ?
C129 C130 N103 118.6(4) . . ?
C131 C130 N103 122.5(4) . . ?
C132 C131 C130 120.2(5) . . ?
C131 C132 C127 121.7(5) . . ?
O103 C133 N103 124.3(5) . . ?
O103 C133 C134 119.8(5) . . ?
N103 C133 C134 115.8(4) . . ?
C135 C134 C139 120.0(5) . . ?
C135 C134 C133 120.3(5) . . ?
C139 C134 C133 119.5(4) . . ?
C136 C135 C134 120.2(5) . . ?
C137 C136 C135 120.2(5) . . ?
C136 C137 C138 120.3(5) . . ?
C137 C138 C139 120.2(5) . . ?
C137 C138 S6 121.4(4) . . ?
C139 C138 S6 118.4(4) . . ?
C138 C139 C134 119.2(4) . . ?
C138 C139 S5 119.6(4) . . ?
C134 C139 S5 121.2(4) . . ?
C202 C201 C206 119.8(6) . . ?
C202 C201 S7 119.1(6) . . ?
C206 C201 S7 121.0(5) . . ?
C203 C202 C201 120.2(7) . . ?
C203 C202 S8 120.8(5) . . ?
C201 C202 S8 119.0(5) . . ?
C204 C203 C202 119.7(7) . . ?
C203 C204 C205 120.7(7) . . ?
C204 C205 C206 120.9(8) . . ?
C205 C206 C201 118.6(6) . . ?
C205 C206 C207 118.9(7) . . ?
C201 C206 C207 122.4(6) . . ?
O201 C207 N201 124.2(6) . . ?
O201 C207 C206 120.4(6) . . ?
N201 C207 C206 115.5(5) . . ?
C209 C208 C213 118.9(5) . . ?
C209 C208 N201 118.3(5) . . ?
C213 C208 N201 122.8(5) . . ?
C208 C209 C210 121.4(5) . . ?
C211 C210 C209 120.0(6) . . ?
C210 C211 C212 118.0(5) . . ?
C210 C211 N204 121.8(6) . . ?
C212 C211 N204 120.2(5) . . ?
C213 C212 C211 122.0(5) . . ?
C212 C213 C208 119.7(6) . . ?
C215 C214 C219 117.4(6) . . ?
C215 C214 N204 120.1(5) . . ?
C219 C214 N204 122.5(5) . . ?
C216 C215 C214 122.2(5) . . ?
C215 C216 C217 119.9(5) . . ?
C216 C217 C218 118.7(5) . . ?
C216 C217 N202 121.8(5) . . ?
C218 C217 N202 119.5(5) . . ?
C219 C218 C217 120.5(5) . . ?
C218 C219 C214 121.0(6) . . ?
O202 C220 N202 124.1(6) . . ?
O202 C220 C221 120.2(6) . . ?
N202 C220 C221 115.7(5) . . ?
C222 C221 C226 119.9(6) . . ?
C222 C221 C220 118.1(5) . . ?
C226 C221 C220 122.0(5) . . ?
C221 C222 C223 119.8(6) . . ?
C224 C223 C222 120.4(6) . . ?
C223 C224 C225 120.7(6) . . ?
C224 C225 C226 119.0(6) . . ?
C224 C225 S10 121.3(5) . . ?
C226 C225 S10 119.8(4) . . ?
C221 C226 C225 120.3(5) . . ?
C221 C226 S9 121.3(4) . . ?
C225 C226 S9 118.4(4) . . ?
C232 C227 C228 118.1(6) . . ?
C232 C227 N204 122.3(5) . . ?
C228 C227 N204 119.7(5) . . ?
C229 C228 C227 121.5(6) . . ?
C228 C229 C230 120.5(6) . . ?
C229 C230 C231 118.1(5) . . ?
C229 C230 N203 122.4(5) . . ?
C231 C230 N203 119.3(5) . . ?
C230 C231 C232 121.1(5) . . ?
C227 C232 C231 120.7(5) . . ?
O203 C233 N203 124.0(6) . . ?
O203 C233 C234 121.5(5) . . ?
N203 C233 C234 114.5(5) . . ?
C235 C234 C239 119.2(5) . . ?
C235 C234 C233 118.9(5) . . ?
C239 C234 C233 121.8(5) . . ?
C236 C235 C234 121.1(6) . . ?
C237 C236 C235 120.3(6) . . ?
C236 C237 C238 120.4(6) . . ?
C239 C238 C237 119.8(5) . . ?
C239 C238 S12 119.3(4) . . ?
C237 C238 S12 121.0(4) . . ?
C238 C239 C234 119.3(5) . . ?
C238 C239 S11 118.6(4) . . ?
C234 C239 S11 122.0(4) . . ?
C011 N011 C013 120.4(9) . . ?
C011 N011 C012 119.6(9) . . ?
C013 N011 C012 120.0(10) . . ?
O011 C011 N011 125.6(11) . . ?
C021 N021 C022 120.7(7) . . ?
C021 N021 C023 121.0(7) . . ?
C022 N021 C023 118.2(7) . . ?
O021 C021 N021 125.2(8) . . ?
C031 N031 C032 121.4(7) . . ?
C031 N031 C033 122.2(6) . . ?
C032 N031 C033 116.4(7) . . ?
O031 C031 N031 125.3(7) . . ?
C041 N041 C043 122.9(7) . . ?
C041 N041 C042 120.5(7) . . ?
C043 N041 C042 116.3(7) . . ?
O041 C041 N041 125.0(9) . . ?
C051 N051 C053 121.8(7) . . ?
C051 N051 C052 120.6(6) . . ?
C053 N051 C052 117.6(6) . . ?
O051 C051 N051 126.2(7) . . ?
C061 N061 C063 120.1(6) . . ?
C061 N061 C062 122.1(6) . . ?
C063 N061 C062 117.6(6) . . ?
O061 C061 N061 126.5(6) . . ?
C071 N071 C073 120.3(6) . . ?
C071 N071 C072 121.5(6) . . ?
C073 N071 C072 117.9(6) . . ?
O071 C071 N071 126.2(6) . . ?
C081 N081 C082 120.7(10) . . ?
C081 N081 C083 119.2(8) . . ?
C082 N081 C083 120.1(10) . . ?
O081 C081 N081 124.5(10) . . ?
C093 N091 C092 115.1(15) . . ?
C093 N091 C091 110.0(17) . . ?
C092 N091 C091 134.9(17) . . ?
O091 C091 N091 113(2) . . ?
C15 N11 C11 101.0(14) . . ?
C15 N11 C17 115(2) . . ?
C11 N11 C17 103.5(13) . . ?
C15 N11 C13 103.9(13) . . ?
C11 N11 C13 103.4(14) . . ?
C17 N11 C13 126.2(16) . . ?
N11 C11 C12 114.6(12) . . ?
C14 C13 N11 113.0(14) . . ?
N11 C15 C16 109.5(14) . . ?
C18 C17 N11 113.5(18) . . ?
C27 N21 C25 110.0(7) . . ?
C27 N21 C23 110.5(8) . . ?
C25 N21 C23 108.2(7) . . ?
C27 N21 C21 109.7(7) . . ?
C25 N21 C21 109.6(8) . . ?
C23 N21 C21 108.9(6) . . ?
C22 C21 N21 114.0(8) . . ?
C24 C23 N21 114.7(7) . . ?
C26 C25 N21 116.6(8) . . ?
N21 C27 C28 115.8(8) . . ?
C31 N31 C37 109.6(5) . . ?
C31 N31 C35 110.9(5) . . ?
C37 N31 C35 109.3(6) . . ?
C31 N31 C33 107.8(4) . . ?
C37 N31 C33 110.7(5) . . ?
C35 N31 C33 108.5(5) . . ?
N31 C31 C32 116.4(5) . . ?
C34 C33 N31 115.2(5) . . ?
N31 C35 C36 114.4(6) . . ?
C38 C37 N31 116.6(6) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.489
_refine_diff_density_min         -1.317
_refine_diff_density_rms         0.123
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1916151'
loop_
_audit_author_name
_audit_author_address
'LIANG ZHAO'
;Dalian University of Technology
China
;
_audit_update_record             
;
2019-05-15 deposited with the CCDC.	2019-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H66 Cl Co N10 O9 Ru S4'
_chemical_formula_weight         1418.94

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'
Cl Cl 0.1484 0.1585 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   13.8188(8)
_cell_length_b                   14.0788(9)
_cell_length_c                   18.6554(12)
_cell_angle_alpha                94.464(2)
_cell_angle_beta                 101.089(2)
_cell_angle_gamma                99.865(2)
_cell_volume                     3485.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            118036
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         25.00
_reflns_number_total             12095
_reflns_number_gt                8478
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0806P)²+21.1349P] 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         12095
_refine_ls_number_parameters     828
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0910
_refine_ls_wR_factor_ref         0.2175
_refine_ls_wR_factor_gt          0.1977
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.069
_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 -0.68293(7) 0.12032(7) -0.33795(5) 0.0403(3) Uani 1 1 d . . .
S1 S -0.54918(12) 0.16386(12) -0.25275(9) 0.0366(4) Uani 1 1 d . . .
S2 S -0.61049(16) 0.19562(17) -0.41607(11) 0.0624(6) Uani 1 1 d . . .
S3 S -0.24332(12) -0.05832(12) 0.25539(9) 0.0377(4) Uani 1 1 d . . .
S4 S -0.18993(16) -0.05552(18) 0.42452(11) 0.0624(6) Uani 1 1 d . . .
Cl1 Cl -0.08721(17) 0.37212(18) 0.27166(16) 0.0822(7) Uani 1 1 d . . .
O1 O -0.3415(5) 0.3407(4) -0.1259(3) 0.0642(15) Uani 1 1 d . . .
O2 O -0.1114(4) 0.0118(4) 0.1455(3) 0.0502(12) Uiso 1 1 d . . .
N1 N -0.3185(5) 0.1883(4) -0.1510(3) 0.0478(15) Uani 1 1 d . . .
H1A H -0.3114 0.1451 -0.1853 0.057 Uiso 1 1 calc R . .
N2 N -0.0914(5) 0.1749(4) 0.1674(3) 0.0479(15) Uani 1 1 d . . .
H2A H -0.0813 0.2250 0.2010 0.057 Uiso 1 1 calc R . .
C1 C -0.4620(5) 0.2351(5) -0.2924(4) 0.0374(15) Uani 1 1 d . . .
C2 C -0.4888(6) 0.2491(6) -0.3659(4) 0.0529(19) Uani 1 1 d . . .
C3 C -0.4197(7) 0.3047(7) -0.3996(5) 0.073(3) Uani 1 1 d . . .
H3A H -0.4372 0.3119 -0.4504 0.087 Uiso 1 1 calc R . .
C4 C -0.3269(7) 0.3486(8) -0.3590(5) 0.079(3) Uani 1 1 d . . .
H4A H -0.2806 0.3877 -0.3814 0.095 Uiso 1 1 calc R . .
C5 C -0.3006(6) 0.3356(7) -0.2848(5) 0.064(2) Uani 1 1 d . . .
H5A H -0.2360 0.3656 -0.2570 0.077 Uiso 1 1 calc R . .
C6 C -0.3667(5) 0.2800(5) -0.2514(4) 0.0439(17) Uani 1 1 d . . .
C7 C -0.3407(5) 0.2732(5) -0.1695(4) 0.0440(17) Uani 1 1 d . . .
C8 C -0.3059(5) 0.1664(6) -0.0766(4) 0.0475(18) Uani 1 1 d . . .
C9 C -0.3863(6) 0.1221(7) -0.0516(5) 0.071(3) Uani 1 1 d . . .
H9A H -0.4504 0.1061 -0.0839 0.085 Uiso 1 1 calc R . .
C10 C -0.3765(6) 0.0998(9) 0.0201(5) 0.082(3) Uani 1 1 d . . .
H10A H -0.4340 0.0695 0.0364 0.098 Uiso 1 1 calc R . .
C11 C -0.2862(6) 0.1207(7) 0.0674(5) 0.063(2) Uani 1 1 d . . .
H11A H -0.2806 0.1043 0.1163 0.075 Uiso 1 1 calc R . .
C12 C -0.2005(5) 0.1667(5) 0.0442(4) 0.0429(16) Uani 1 1 d . . .
C13 C -0.2097(5) 0.1909(5) -0.0292(4) 0.0405(16) Uani 1 1 d . . .
C14 C -0.1250(6) 0.2366(5) -0.0532(4) 0.0508(19) Uani 1 1 d . . .
H14A H -0.1312 0.2515 -0.1025 0.061 Uiso 1 1 calc R . .
C15 C -0.0330(6) 0.2599(6) -0.0054(4) 0.059(2) Uani 1 1 d . . .
H15A H 0.0241 0.2919 -0.0214 0.071 Uiso 1 1 calc R . .
C16 C -0.0235(6) 0.2363(6) 0.0673(5) 0.065(2) Uani 1 1 d . . .
H16A H 0.0402 0.2526 0.1000 0.078 Uiso 1 1 calc R . .
C17 C -0.1035(5) 0.1910(5) 0.0912(4) 0.0444(17) Uani 1 1 d . . .
C18 C -0.0951(5) 0.0856(5) 0.1886(4) 0.0417(16) Uani 1 1 d . . .
C19 C -0.0713(5) 0.0832(5) 0.2709(4) 0.0431(17) Uani 1 1 d . . .
C20 C 0.0123(6) 0.1451(6) 0.3141(4) 0.057(2) Uani 1 1 d . . .
H20A H 0.0523 0.1905 0.2916 0.069 Uiso 1 1 calc R . .
C21 C 0.0384(6) 0.1423(6) 0.3889(4) 0.063(2) Uani 1 1 d . . .
H21A H 0.0971 0.1840 0.4171 0.076 Uiso 1 1 calc R . .
C22 C -0.0213(6) 0.0784(7) 0.4228(4) 0.061(2) Uani 1 1 d . . .
H22A H -0.0030 0.0757 0.4743 0.073 Uiso 1 1 calc R . .
C23 C -0.1086(5) 0.0176(5) 0.3813(4) 0.0496(19) Uani 1 1 d . . .
C24 C -0.1334(5) 0.0184(5) 0.3046(4) 0.0390(16) Uani 1 1 d . . .
Ru1 Ru -0.64058(4) 0.30428(4) -0.83132(3) 0.03780(18) Uani 1 1 d . . .
N101 N -0.5197(4) 0.4172(4) -0.8031(3) 0.0363(12) Uani 1 1 d . . .
N102 N -0.5250(4) 0.2327(4) -0.7991(3) 0.0418(14) Uani 1 1 d . . .
N103 N -0.6764(4) 0.3296(4) -0.7306(3) 0.0414(14) Uani 1 1 d . . .
N104 N -0.7496(4) 0.3867(4) -0.8561(3) 0.0397(13) Uani 1 1 d . . .
N105 N -0.6281(4) 0.2735(4) -0.9386(3) 0.0409(13) Uani 1 1 d . . .
N106 N -0.7499(4) 0.1815(4) -0.8646(3) 0.0395(13) Uani 1 1 d . . .
C101 C -0.5226(6) 0.5116(5) -0.8049(4) 0.0481(18) Uani 1 1 d . . .
H10B H -0.5860 0.5303 -0.8182 0.058 Uiso 1 1 calc R . .
C102 C -0.4368(7) 0.5827(6) -0.7879(5) 0.065(2) Uani 1 1 d . . .
H10C H -0.4411 0.6491 -0.7903 0.078 Uiso 1 1 calc R . .
C103 C -0.3456(7) 0.5564(7) -0.7677(7) 0.089(3) Uani 1 1 d . . .
H10D H -0.2858 0.6042 -0.7547 0.107 Uiso 1 1 calc R . .
C104 C -0.3416(6) 0.4601(6) -0.7662(6) 0.073(3) Uani 1 1 d . . .
H10E H -0.2786 0.4408 -0.7530 0.088 Uiso 1 1 calc R . .
C105 C -0.4280(5) 0.3919(5) -0.7838(4) 0.0469(18) Uani 1 1 d . . .
C106 C -0.4322(5) 0.2880(5) -0.7805(4) 0.0445(17) Uani 1 1 d . . .
C107 C -0.3460(6) 0.2485(7) -0.7606(5) 0.062(2) Uani 1 1 d . . .
H10F H -0.2812 0.2888 -0.7485 0.075 Uiso 1 1 calc R . .
C108 C -0.3577(7) 0.1496(7) -0.7593(6) 0.072(3) Uani 1 1 d . . .
H10G H -0.3007 0.1205 -0.7457 0.087 Uiso 1 1 calc R . .
C109 C -0.4507(8) 0.0940(7) -0.7774(5) 0.073(3) Uani 1 1 d . . .
H10H H -0.4590 0.0258 -0.7763 0.087 Uiso 1 1 calc R . .
C110 C -0.5345(7) 0.1365(6) -0.7976(5) 0.060(2) Uani 1 1 d . . .
H11B H -0.5995 0.0965 -0.8106 0.072 Uiso 1 1 calc R . .
C111 C -0.6305(7) 0.3034(6) -0.6670(4) 0.060(2) Uani 1 1 d . . .
H11C H -0.5722 0.2757 -0.6651 0.072 Uiso 1 1 calc R . .
C112 C -0.6685(9) 0.3170(7) -0.6035(5) 0.079(3) Uani 1 1 d . . .
H11D H -0.6370 0.2973 -0.5586 0.095 Uiso 1 1 calc R . .
C113 C -0.7512(8) 0.3587(8) -0.6063(6) 0.082(3) Uani 1 1 d . . .
H11E H -0.7771 0.3676 -0.5631 0.098 Uiso 1 1 calc R . .
C114 C -0.7962(7) 0.3873(7) -0.6684(6) 0.069(2) Uani 1 1 d . . .
H11F H -0.8532 0.4169 -0.6696 0.082 Uiso 1 1 calc R . .
C115 C -0.7583(5) 0.3731(5) -0.7317(4) 0.0462(18) Uani 1 1 d . . .
C116 C -0.7978(5) 0.4056(5) -0.8015(5) 0.0487(19) Uani 1 1 d . . .
C117 C -0.8788(6) 0.4547(7) -0.8135(6) 0.073(3) Uani 1 1 d . . .
H11G H -0.9146 0.4651 -0.7758 0.088 Uiso 1 1 calc R . .
C118 C -0.9058(7) 0.4878(7) -0.8812(7) 0.083(3) Uani 1 1 d . . .
H11H H -0.9607 0.5208 -0.8903 0.099 Uiso 1 1 calc R . .
C119 C -0.8542(7) 0.4732(7) -0.9336(6) 0.076(3) Uani 1 1 d . . .
H11I H -0.8697 0.4985 -0.9793 0.091 Uiso 1 1 calc R . .
C120 C -0.7782(6) 0.4208(6) -0.9202(5) 0.057(2) Uani 1 1 d . . .
H12A H -0.7443 0.4082 -0.9586 0.068 Uiso 1 1 calc R . .
C121 C -0.5624(6) 0.3213(6) -0.9719(4) 0.0527(19) Uani 1 1 d . . .
H12B H -0.5130 0.3732 -0.9440 0.063 Uiso 1 1 calc R . .
C122 C -0.5617(7) 0.2997(8) -1.0453(5) 0.078(3) Uani 1 1 d . . .
H12C H -0.5132 0.3357 -1.0675 0.093 Uiso 1 1 calc R . .
C123 C -0.6325(8) 0.2254(8) -1.0845(5) 0.090(3) Uani 1 1 d . . .
H12D H -0.6345 0.2094 -1.1353 0.108 Uiso 1 1 calc R . .
C124 C -0.7015(7) 0.1730(7) -1.0513(4) 0.066(2) Uani 1 1 d . . .
H12E H -0.7505 0.1204 -1.0786 0.079 Uiso 1 1 calc R . .
C125 C -0.6984(6) 0.1980(5) -0.9780(4) 0.0479(18) Uani 1 1 d . . .
C126 C -0.7649(5) 0.1460(5) -0.9360(4) 0.0441(17) Uani 1 1 d . . .
C127 C -0.8364(6) 0.0618(6) -0.9657(5) 0.054(2) Uani 1 1 d . . .
H12F H -0.8461 0.0374 -1.0160 0.065 Uiso 1 1 calc R . .
C128 C -0.8925(6) 0.0150(6) -0.9201(5) 0.061(2) Uani 1 1 d . . .
H12G H -0.9424 -0.0412 -0.9391 0.073 Uiso 1 1 calc R . .
C129 C -0.8752(6) 0.0505(6) -0.8478(5) 0.058(2) Uani 1 1 d . . .
H12H H -0.9112 0.0180 -0.8154 0.069 Uiso 1 1 calc R . .
C130 C -0.8051(6) 0.1339(6) -0.8225(4) 0.0510(19) Uani 1 1 d . . .
H13A H -0.7954 0.1591 -0.7723 0.061 Uiso 1 1 calc R . .
N211 N -0.3209(14) 0.0178(11) -0.3761(6) 0.170(7) Uani 1 1 d . . .
O211 O -0.3089(9) 0.0387(7) -0.2577(5) 0.120(3) Uani 1 1 d . . .
C211 C -0.3417(16) 0.0441(14) -0.3162(11) 0.172(9) Uani 1 1 d . . .
H21H H -0.3978 0.0755 -0.3219 0.206 Uiso 1 1 calc R . .
C212 C -0.255(2) -0.0447(17) -0.3832(12) 0.236(12) Uani 1 1 d . . .
H21B H -0.2108 -0.0445 -0.3355 0.355 Uiso 1 1 calc R . .
H21C H -0.2154 -0.0235 -0.4190 0.355 Uiso 1 1 calc R . .
H21D H -0.2939 -0.1105 -0.4001 0.355 Uiso 1 1 calc R . .
C213 C -0.384(3) 0.022(3) -0.4450(13) 0.44(4) Uani 1 1 d . . .
H21E H -0.4318 0.0638 -0.4385 0.666 Uiso 1 1 calc R . .
H21F H -0.4200 -0.0435 -0.4655 0.666 Uiso 1 1 calc R . .
H21G H -0.3424 0.0484 -0.4787 0.666 Uiso 1 1 calc R . .
N201 N -0.2865(16) 0.2713(14) -0.5670(11) 0.211(10) Uani 1 1 d D A 1
O201 O -0.4514(17) 0.229(3) -0.5899(14) 0.35(2) Uani 1 1 d D A 1
C201 C -0.3762(18) 0.1989(16) -0.5803(12) 0.214(14) Uani 1 1 d D A 1
H20H H -0.3750 0.1315 -0.5813 0.257 Uiso 1 1 calc R A 1
C202 C -0.1773(18) 0.244(2) -0.5576(19) 0.38(3) Uani 1 1 d D A 1
H20B H -0.1838 0.1732 -0.5625 0.569 Uiso 1 1 calc R A 1
H20C H -0.1371 0.2714 -0.5089 0.569 Uiso 1 1 calc R A 1
H20D H -0.1440 0.2704 -0.5956 0.569 Uiso 1 1 calc R A 1
C203 C -0.288(2) 0.3848(14) -0.5653(12) 0.254(15) Uani 1 1 d D A 1
H20E H -0.3579 0.3945 -0.5713 0.382 Uiso 1 1 calc R A 1
H20F H -0.2593 0.4106 -0.6053 0.382 Uiso 1 1 calc R A 1
H20G H -0.2491 0.4188 -0.5181 0.382 Uiso 1 1 calc R A 1
O2W O -0.396(2) 0.327(2) -0.5830(11) 0.135(8) Uani 0.50 1 d PU B 2
O4W O -0.410(3) 0.502(3) -0.5791(19) 0.445(18) Uiso 1 1 d . C 2
C31 C -1.078(8) 0.627(5) -0.566(4) 0.48(8) Uani 0.50 1 d PD D 1
H31A H -1.1368 0.6317 -0.5444 0.714 Uiso 0.50 1 calc PR D 1
H31B H -1.0177 0.6385 -0.5265 0.714 Uiso 0.50 1 calc PR D 1
H31C H -1.0869 0.5623 -0.5923 0.714 Uiso 0.50 1 calc PR D 1
O31 O -1.068(3) 0.699(3) -0.616(3) 0.98(15) Uani 0.50 1 d PD D 1
O32 O -1.130(2) 0.5668(19) -0.882(2) 0.57(7) Uani 0.50 1 d PD E 2
C32 C -1.1551(12) 0.4665(12) -0.8826(9) 0.044(4) Uani 0.50 1 d PD E 2
H32A H -1.1476 0.4349 -0.9294 0.066 Uiso 0.50 1 calc PR E 2
H32B H -1.2248 0.4485 -0.8773 0.066 Uiso 0.50 1 calc PR E 2
H32C H -1.1104 0.4456 -0.8419 0.066 Uiso 0.50 1 calc PR E 2
C33 C -0.999(3) 0.665(2) -0.763(3) 0.213(17) Uani 0.50 1 d PU F 1
H33A H -0.9806 0.6582 -0.8113 0.319 Uiso 0.50 1 calc PR F 1
H33B H -1.0609 0.6181 -0.7642 0.319 Uiso 0.50 1 calc PR F 1
H33C H -0.9449 0.6517 -0.7253 0.319 Uiso 0.50 1 calc PR F 1
O33 O -1.0156(18) 0.763(2) -0.747(2) 0.201(13) Uani 0.50 1 d P F 1
O3W O -1.123(4) 0.696(6) -0.847(2) 0.50(6) Uani 0.50 1 d P G 2
C34 C -0.961(2) 0.464(5) -0.558(2) 0.32(5) Uani 0.50 1 d P H 2
H34A H -0.9216 0.4124 -0.5573 0.480 Uiso 0.50 1 calc PR H 2
H34B H -1.0273 0.4410 -0.5898 0.480 Uiso 0.50 1 calc PR H 2
H34C H -0.9687 0.4826 -0.5078 0.480 Uiso 0.50 1 calc PR H 2
O34 O -0.921(3) 0.5293(18) -0.5793(16) 0.216(17) Uani 0.50 1 d P H 2
O1W O -1.3366(10) 0.4273(10) -0.9711(7) 0.199(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 S1 2.1560(18) . ?
Co1 S4 2.158(2) 2_455 ?
Co1 S3 2.1637(19) 2_455 ?
Co1 S2 2.165(2) . ?
S1 C1 1.745(7) . ?
S2 C2 1.766(8) . ?
S3 C24 1.750(6) . ?
S3 Co1 2.1637(19) 2_455 ?
S4 C23 1.748(8) . ?
S4 Co1 2.158(2) 2_455 ?
O1 C7 1.205(9) . ?
O2 C18 1.224(8) . ?
N1 C7 1.339(9) . ?
N1 C8 1.430(9) . ?
N2 C18 1.342(9) . ?
N2 C17 1.438(9) . ?
C1 C2 1.389(10) . ?
C1 C6 1.404(9) . ?
C2 C3 1.403(11) . ?
C3 C4 1.372(12) . ?
C4 C5 1.398(11) . ?
C5 C6 1.373(11) . ?
C6 C7 1.515(10) . ?
C8 C9 1.359(11) . ?
C8 C13 1.419(10) . ?
C9 C10 1.385(12) . ?
C10 C11 1.353(12) . ?
C11 C12 1.410(10) . ?
C12 C13 1.424(9) . ?
C12 C17 1.424(10) . ?
C13 C14 1.404(10) . ?
C14 C15 1.377(11) . ?
C15 C16 1.408(11) . ?
C16 C17 1.350(11) . ?
C18 C19 1.510(10) . ?
C19 C20 1.390(10) . ?
C19 C24 1.411(10) . ?
C20 C21 1.378(11) . ?
C21 C22 1.387(11) . ?
C22 C23 1.404(10) . ?
C23 C24 1.408(10) . ?
Ru1 N102 2.051(6) . ?
Ru1 N103 2.053(6) . ?
Ru1 N101 2.054(5) . ?
Ru1 N106 2.057(5) . ?
Ru1 N104 2.060(6) . ?
Ru1 N105 2.061(5) . ?
N101 C101 1.339(9) . ?
N101 C105 1.364(9) . ?
N102 C110 1.341(9) . ?
N102 C106 1.348(9) . ?
N103 C111 1.344(10) . ?
N103 C115 1.373(9) . ?
N104 C120 1.337(9) . ?
N104 C116 1.354(9) . ?
N105 C121 1.317(9) . ?
N105 C125 1.366(9) . ?
N106 C130 1.336(9) . ?
N106 C126 1.350(9) . ?
C101 C102 1.382(11) . ?
C102 C103 1.367(13) . ?
C103 C104 1.367(13) . ?
C104 C105 1.365(11) . ?
C105 C106 1.461(10) . ?
C106 C107 1.398(10) . ?
C107 C108 1.378(12) . ?
C108 C109 1.351(13) . ?
C109 C110 1.395(12) . ?
C111 C112 1.398(12) . ?
C112 C113 1.367(15) . ?
C113 C114 1.331(14) . ?
C114 C115 1.395(12) . ?
C115 C116 1.451(11) . ?
C116 C117 1.405(11) . ?
C117 C118 1.385(14) . ?
C118 C119 1.340(15) . ?
C119 C120 1.380(12) . ?
C121 C122 1.382(11) . ?
C122 C123 1.358(13) . ?
C123 C124 1.376(13) . ?
C124 C125 1.376(11) . ?
C125 C126 1.459(10) . ?
C126 C127 1.405(10) . ?
C127 C128 1.387(12) . ?
C128 C129 1.362(12) . ?
C129 C130 1.375(11) . ?
N211 C211 1.251(18) . ?
N211 C212 1.38(2) . ?
N211 C213 1.42(3) . ?
O211 C211 1.111(18) . ?
N201 C201 1.431(15) . ?
N201 C203 1.601(15) . ?
N201 C202 1.601(15) . ?
O201 C201 1.174(17) . ?
C31 O31 1.43(2) . ?
O32 C32 1.39(2) . ?
C33 O33 1.46(3) . ?
C34 O34 1.13(6) . ?

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
S1 Co1 S4 171.27(10) . 2_455 ?
S1 Co1 S3 87.40(7) . 2_455 ?
S4 Co1 S3 91.46(8) 2_455 2_455 ?
S1 Co1 S2 91.31(7) . . ?
S4 Co1 S2 90.60(8) 2_455 . ?
S3 Co1 S2 174.60(10) 2_455 . ?
C1 S1 Co1 105.8(2) . . ?
C2 S2 Co1 104.9(3) . . ?
C24 S3 Co1 105.3(2) . 2_455 ?
C23 S4 Co1 105.0(3) . 2_455 ?
C7 N1 C8 121.4(6) . . ?
C18 N2 C17 121.9(6) . . ?
C2 C1 C6 119.4(6) . . ?
C2 C1 S1 118.9(5) . . ?
C6 C1 S1 121.6(5) . . ?
C1 C2 C3 120.2(7) . . ?
C1 C2 S2 119.0(6) . . ?
C3 C2 S2 120.8(6) . . ?
C4 C3 C2 119.9(8) . . ?
C3 C4 C5 119.8(8) . . ?
C6 C5 C4 120.9(7) . . ?
C5 C6 C1 119.7(7) . . ?
C5 C6 C7 120.4(6) . . ?
C1 C6 C7 119.7(6) . . ?
O1 C7 N1 124.2(7) . . ?
O1 C7 C6 120.7(7) . . ?
N1 C7 C6 115.1(6) . . ?
C9 C8 C13 120.3(7) . . ?
C9 C8 N1 119.8(7) . . ?
C13 C8 N1 119.9(6) . . ?
C8 C9 C10 121.1(8) . . ?
C11 C10 C9 121.0(8) . . ?
C10 C11 C12 120.1(8) . . ?
C11 C12 C13 119.6(6) . . ?
C11 C12 C17 122.9(7) . . ?
C13 C12 C17 117.6(6) . . ?
C14 C13 C8 121.9(6) . . ?
C14 C13 C12 120.2(6) . . ?
C8 C13 C12 117.9(6) . . ?
C15 C14 C13 120.1(7) . . ?
C14 C15 C16 119.9(7) . . ?
C17 C16 C15 121.1(7) . . ?
C16 C17 C12 121.1(7) . . ?
C16 C17 N2 118.8(6) . . ?
C12 C17 N2 119.9(6) . . ?
O2 C18 N2 123.4(7) . . ?
O2 C18 C19 121.8(6) . . ?
N2 C18 C19 114.7(6) . . ?
C20 C19 C24 119.3(6) . . ?
C20 C19 C18 120.1(7) . . ?
C24 C19 C18 120.6(6) . . ?
C21 C20 C19 121.7(7) . . ?
C20 C21 C22 119.7(7) . . ?
C21 C22 C23 120.2(7) . . ?
C22 C23 C24 119.9(7) . . ?
C22 C23 S4 120.5(6) . . ?
C24 C23 S4 119.5(5) . . ?
C23 C24 C19 119.1(6) . . ?
C23 C24 S3 118.1(5) . . ?
C19 C24 S3 122.7(5) . . ?
N102 Ru1 N103 98.1(2) . . ?
N102 Ru1 N101 78.4(2) . . ?
N103 Ru1 N101 90.5(2) . . ?
N102 Ru1 N106 95.9(2) . . ?
N103 Ru1 N106 94.5(2) . . ?
N101 Ru1 N106 172.9(2) . . ?
N102 Ru1 N104 174.6(2) . . ?
N103 Ru1 N104 78.8(2) . . ?
N101 Ru1 N104 97.1(2) . . ?
N106 Ru1 N104 88.8(2) . . ?
N102 Ru1 N105 88.4(2) . . ?
N103 Ru1 N105 171.2(2) . . ?
N101 Ru1 N105 96.6(2) . . ?
N106 Ru1 N105 78.9(2) . . ?
N104 Ru1 N105 95.2(2) . . ?
C101 N101 C105 117.9(6) . . ?
C101 N101 Ru1 126.2(5) . . ?
C105 N101 Ru1 115.9(4) . . ?
C110 N102 C106 118.5(6) . . ?
C110 N102 Ru1 125.4(5) . . ?
C106 N102 Ru1 116.1(4) . . ?
C111 N103 C115 119.3(6) . . ?
C111 N103 Ru1 125.9(5) . . ?
C115 N103 Ru1 114.7(5) . . ?
C120 N104 C116 117.8(7) . . ?
C120 N104 Ru1 126.8(5) . . ?
C116 N104 Ru1 115.4(5) . . ?
C121 N105 C125 118.8(6) . . ?
C121 N105 Ru1 126.3(5) . . ?
C125 N105 Ru1 114.8(5) . . ?
C130 N106 C126 117.9(6) . . ?
C130 N106 Ru1 126.5(5) . . ?
C126 N106 Ru1 115.6(5) . . ?
N101 C101 C102 122.3(7) . . ?
C103 C102 C101 119.1(8) . . ?
C102 C103 C104 119.1(8) . . ?
C105 C104 C103 120.1(8) . . ?
N101 C105 C104 121.5(7) . . ?
N101 C105 C106 114.2(6) . . ?
C104 C105 C106 124.3(7) . . ?
N102 C106 C107 122.3(7) . . ?
N102 C106 C105 115.3(6) . . ?
C107 C106 C105 122.4(7) . . ?
C108 C107 C106 118.1(8) . . ?
C109 C108 C107 119.7(8) . . ?
C108 C109 C110 120.3(8) . . ?
N102 C110 C109 121.1(8) . . ?
N103 C111 C112 120.0(9) . . ?
C113 C112 C111 119.5(9) . . ?
C114 C113 C112 121.2(9) . . ?
C113 C114 C115 119.0(9) . . ?
N103 C115 C114 120.9(8) . . ?
N103 C115 C116 115.2(6) . . ?
C114 C115 C116 123.8(8) . . ?
N104 C116 C117 120.7(8) . . ?
N104 C116 C115 115.1(6) . . ?
C117 C116 C115 124.2(8) . . ?
C118 C117 C116 119.1(9) . . ?
C119 C118 C117 119.7(9) . . ?
C118 C119 C120 118.9(10) . . ?
N104 C120 C119 123.6(9) . . ?
N105 C121 C122 123.2(7) . . ?
C123 C122 C121 117.9(8) . . ?
C122 C123 C124 120.5(8) . . ?
C123 C124 C125 119.0(8) . . ?
N105 C125 C124 120.7(7) . . ?
N105 C125 C126 115.1(6) . . ?
C124 C125 C126 124.2(7) . . ?
N106 C126 C127 121.4(7) . . ?
N106 C126 C125 115.3(6) . . ?
C127 C126 C125 123.2(7) . . ?
C128 C127 C126 118.7(7) . . ?
C129 C128 C127 119.3(7) . . ?
C128 C129 C130 119.1(8) . . ?
N106 C130 C129 123.5(7) . . ?
C211 N211 C212 123.5(16) . . ?
C211 N211 C213 123(2) . . ?
C212 N211 C213 110.6(16) . . ?
O211 C211 N211 134.1(17) . . ?
C201 N201 C203 122.5(13) . . ?
C201 N201 C202 122.2(14) . . ?
C203 N201 C202 115.3(13) . . ?
O201 C201 N201 115(2) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.113
