# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1997056'
_audit_update_record             
;
2020-08-20 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT420_shelx               
;
PROBLEM: D-H Without Acceptor       O1W      --H1W1     .     Please Check 
RESPONSE: The H attached to O1W was located from the difference Fourier.
SQUEEZE has been used which might have removed species which would have
fromed a hydrogen bond.
;
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: Due to the size of the cell there were several low angle reflections
which could not be collect since they were obscured by the beam stop
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H41 Cu N4 O5, C10 H6 O6 S2'
_chemical_formula_sum            'C62 H48 Cu N4 O11 S2'
_chemical_formula_weight         1152.70

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'
Cu Cu 0.3201 1.2651 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   18.410(9)
_cell_length_b                   30.209(14)
_cell_length_c                   12.589(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7001(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    17784
_cell_measurement_theta_min      2.8330
_cell_measurement_theta_max      29.076

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_F_000             2388
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.424
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85170
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83667
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.998
_diffrn_reflns_theta_max         25.322
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             6437
_reflns_number_gt                4454
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 Structure factors included contributions from the .fab file.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        ?
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1065P)²+0.3651P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6437
_refine_ls_number_parameters     367
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1702
_refine_ls_wR_factor_gt          0.1503
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.81357(3) 0.750000 0.86478(4) 0.04382(19) Uani 1 2 d DS T P . .
O1 O 0.83425(11) 0.70535(6) 0.96947(18) 0.0540(6) Uani 1 1 d . . . . .
O1W O 0.9361(3) 0.750000 0.8167(4) 0.0905(12) Uani 1 2 d DS T P . .
H1W1 H 0.9691(5) 0.750000 0.8602(16) 0.11(3) Uiso 1 2 d DS . P . .
O2 O 0.27231(12) 0.70664(6) 0.73082(19) 0.0597(6) Uani 1 1 d . . . . .
N1 N 0.70172(12) 0.60571(7) 1.0664(2) 0.0441(6) Uani 1 1 d . . . . .
N2 N 0.34639(12) 0.58938(7) 0.84619(19) 0.0416(5) Uani 1 1 d . . . . .
C1 C 0.79121(16) 0.67467(9) 1.0007(2) 0.0434(7) Uani 1 1 d . . . . .
C2 C 0.71556(18) 0.67639(10) 0.9907(3) 0.0652(10) Uani 1 1 d . . . . .
H2A H 0.693806 0.701382 0.961624 0.078 Uiso 1 1 calc R U . . .
C3 C 0.67384(17) 0.64228(12) 1.0229(3) 0.0704(11) Uani 1 1 d . . . . .
H3A H 0.623763 0.644266 1.014405 0.084 Uiso 1 1 calc R U . . .
C4 C 0.77368(16) 0.60333(10) 1.0775(3) 0.0545(8) Uani 1 1 d . . . . .
H4A H 0.793980 0.578037 1.107374 0.065 Uiso 1 1 calc R U . . .
C5 C 0.81736(16) 0.63620(10) 1.0470(3) 0.0560(9) Uani 1 1 d . . . . .
H5A H 0.867152 0.633212 1.057285 0.067 Uiso 1 1 calc R U . . .
C6 C 0.65571(16) 0.56806(11) 1.1028(3) 0.0541(8) Uani 1 1 d . . . . .
H6A H 0.647063 0.571103 1.178495 0.065 Uiso 1 1 calc R U . . .
H6B H 0.682067 0.540639 1.091772 0.065 Uiso 1 1 calc R U . . .
C7 C 0.58406(16) 0.56519(10) 1.0468(2) 0.0479(7) Uani 1 1 d . . . . .
C8 C 0.58077(15) 0.54633(9) 0.9463(2) 0.0451(7) Uani 1 1 d . . . . .
C9 C 0.64475(18) 0.53288(11) 0.8911(3) 0.0555(8) Uani 1 1 d . . . . .
H9A H 0.689895 0.537604 0.922219 0.067 Uiso 1 1 calc R U . . .
C10 C 0.64125(19) 0.51359(13) 0.7954(3) 0.0656(9) Uani 1 1 d . . . . .
H10A H 0.683805 0.505384 0.760846 0.079 Uiso 1 1 calc R U . . .
C11 C 0.57392(19) 0.50569(13) 0.7471(3) 0.0678(10) Uani 1 1 d . . . . .
H11A H 0.571900 0.491364 0.681794 0.081 Uiso 1 1 calc R U . . .
C12 C 0.51199(17) 0.51881(11) 0.7951(2) 0.0532(8) Uani 1 1 d . . . . .
H12A H 0.467911 0.513788 0.761063 0.064 Uiso 1 1 calc R U . . .
C13 C 0.51187(16) 0.53991(9) 0.8953(2) 0.0424(7) Uani 1 1 d . . . . .
C14 C 0.44800(15) 0.55402(9) 0.9449(2) 0.0411(6) Uani 1 1 d . . . . .
C15 C 0.45183(16) 0.57568(10) 1.0440(2) 0.0478(7) Uani 1 1 d . . . . .
C16 C 0.38877(19) 0.59199(12) 1.0950(3) 0.0629(9) Uani 1 1 d . . . . .
H16A H 0.343483 0.588052 1.063620 0.075 Uiso 1 1 calc R U . . .
C17 C 0.3941(2) 0.61308(16) 1.1883(3) 0.0892(13) Uani 1 1 d . . . . .
H17A H 0.352020 0.623317 1.220943 0.107 Uiso 1 1 calc R U . . .
C18 C 0.4607(2) 0.62015(16) 1.2378(3) 0.0936(14) Uani 1 1 d . . . . .
H18A H 0.462769 0.636047 1.301032 0.112 Uiso 1 1 calc R U . . .
C19 C 0.5221(2) 0.60403(14) 1.1946(3) 0.0757(11) Uani 1 1 d . . . . .
H19A H 0.566030 0.607848 1.229935 0.091 Uiso 1 1 calc R U . . .
C20 C 0.52103(17) 0.58126(10) 1.0957(2) 0.0517(8) Uani 1 1 d . . . . .
C21 C 0.37500(15) 0.54755(9) 0.8938(2) 0.0442(7) Uani 1 1 d . . . . .
H21A H 0.378989 0.525215 0.838720 0.053 Uiso 1 1 calc R U . . .
H21B H 0.340899 0.536852 0.946601 0.053 Uiso 1 1 calc R U . . .
C22 C 0.38974(17) 0.61443(10) 0.7850(3) 0.0573(9) Uani 1 1 d . . . . .
H22A H 0.436935 0.604990 0.771527 0.069 Uiso 1 1 calc R U . . .
C23 C 0.36654(17) 0.65305(10) 0.7423(3) 0.0607(9) Uani 1 1 d . . . . .
H23A H 0.397506 0.669261 0.698757 0.073 Uiso 1 1 calc R U . . .
C24 C 0.29641(16) 0.66887(9) 0.7629(3) 0.0496(7) Uani 1 1 d . . . . .
C25 C 0.25200(19) 0.64019(13) 0.8217(4) 0.0762(12) Uani 1 1 d . . . . .
H25A H 0.203738 0.647762 0.833819 0.091 Uiso 1 1 calc R U . . .
C26 C 0.27810(18) 0.60180(12) 0.8610(3) 0.0667(10) Uani 1 1 d . . . . .
H26A H 0.247239 0.583503 0.899655 0.080 Uiso 1 1 calc R U . . .
S1 S 0.32693(4) 0.47203(3) 0.57930(7) 0.0558(2) Uani 1 1 d . . . . .
O5 O 0.30008(13) 0.42776(9) 0.5930(3) 0.0855(8) Uani 1 1 d . . . . .
O6 O 0.29054(12) 0.49506(9) 0.49495(18) 0.0714(7) Uani 1 1 d . . . . .
O7 O 0.33029(11) 0.49664(9) 0.67686(18) 0.0684(7) Uani 1 1 d . . . . .
C53 C 0.41813(15) 0.46605(10) 0.5348(2) 0.0466(7) Uani 1 1 d . . . . .
C54 C 0.46464(14) 0.50355(10) 0.5200(2) 0.0422(7) Uani 1 1 d . . . . .
C55 C 0.44223(16) 0.54703(10) 0.5439(2) 0.0501(7) Uani 1 1 d . . . . .
H55A H 0.395575 0.552006 0.569527 0.060 Uiso 1 1 calc R U . . .
C56 C 0.48789(18) 0.58158(12) 0.5298(3) 0.0611(9) Uani 1 1 d . . . . .
H56A H 0.472873 0.609936 0.548496 0.073 Uiso 1 1 d R U . . .
C57 C 0.44192(17) 0.42492(11) 0.5096(3) 0.0562(8) Uani 1 1 d . . . . .
H57A H 0.411384 0.400743 0.519693 0.067 Uiso 1 1 d R U . . .


_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
Cu1 O1 1.924(2) 8_575 ?
Cu1 O1 1.924(2) . ?
Cu1 O2 1.934(2) 6_657 ?
Cu1 O2 1.934(2) 3_566 ?
Cu1 O1W 2.335(4) . ?
O1 C1 1.281(3) . ?
O1W H1W1 0.820(10) . ?
O2 C24 1.289(3) . ?
N1 C4 1.334(4) . ?
N1 C3 1.336(4) . ?
N1 C6 1.491(4) . ?
N2 C26 1.325(4) . ?
N2 C22 1.343(4) . ?
N2 C21 1.494(3) . ?
C1 C5 1.387(4) . ?
C1 C2 1.399(4) . ?
C2 C3 1.347(4) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.334(4) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.498(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.389(4) . ?
C7 C20 1.400(5) . ?
C8 C9 1.427(4) . ?
C8 C13 1.435(4) . ?
C9 C10 1.339(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.401(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.350(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.413(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.398(4) . ?
C14 C15 1.411(4) . ?
C14 C21 1.503(4) . ?
C15 C16 1.415(5) . ?
C15 C20 1.440(4) . ?
C16 C17 1.340(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.392(6) . ?
C17 H17A 0.9300 . ?
C18 C19 1.346(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.423(5) . ?
C19 H19A 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.354(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.401(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.403(4) . ?
C25 C26 1.349(5) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
S1 O6 1.435(2) . ?
S1 O5 1.436(3) . ?
S1 O7 1.437(2) . ?
S1 C53 1.779(3) . ?
C53 C57 1.355(4) . ?
C53 C54 1.432(4) . ?
C54 C55 1.409(4) . ?
C54 C54 1.412(5) 5_666 ?
C55 C56 1.352(5) . ?
C55 H55A 0.9300 . ?
C56 C57 1.398(5) 5_666 ?
C56 H56A 0.9305 . ?
C57 H57A 0.9306 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 89.03(14) 8_575 . ?
O1 Cu1 O2 168.17(9) 8_575 6_657 ?
O1 Cu1 O2 91.67(10) . 6_657 ?
O1 Cu1 O2 91.67(10) 8_575 3_566 ?
O1 Cu1 O2 168.17(9) . 3_566 ?
O2 Cu1 O2 85.26(13) 6_657 3_566 ?
O1 Cu1 O1W 89.23(12) 8_575 . ?
O1 Cu1 O1W 89.23(12) . . ?
O2 Cu1 O1W 102.59(13) 6_657 . ?
O2 Cu1 O1W 102.59(13) 3_566 . ?
C1 O1 Cu1 126.49(19) . . ?
Cu1 O1W H1W1 123.0(14) . . ?
C24 O2 Cu1 131.2(2) . 6_557 ?
C4 N1 C3 118.0(2) . . ?
C4 N1 C6 119.4(2) . . ?
C3 N1 C6 122.6(2) . . ?
C26 N2 C22 119.0(2) . . ?
C26 N2 C21 121.2(2) . . ?
C22 N2 C21 119.8(2) . . ?
O1 C1 C5 121.4(3) . . ?
O1 C1 C2 124.2(3) . . ?
C5 C1 C2 114.5(3) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
N1 C3 C2 122.5(3) . . ?
N1 C3 H3A 118.8 . . ?
C2 C3 H3A 118.8 . . ?
C5 C4 N1 121.9(3) . . ?
C5 C4 H4A 119.1 . . ?
N1 C4 H4A 119.1 . . ?
C4 C5 C1 122.4(3) . . ?
C4 C5 H5A 118.8 . . ?
C1 C5 H5A 118.8 . . ?
N1 C6 C7 113.5(2) . . ?
N1 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
N1 C6 H6B 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C8 C7 C20 120.4(3) . . ?
C8 C7 C6 119.4(3) . . ?
C20 C7 C6 120.2(3) . . ?
C7 C8 C9 121.6(3) . . ?
C7 C8 C13 120.1(3) . . ?
C9 C8 C13 118.3(3) . . ?
C10 C9 C8 121.5(3) . . ?
C10 C9 H9A 119.3 . . ?
C8 C9 H9A 119.3 . . ?
C9 C10 C11 120.5(3) . . ?
C9 C10 H10A 119.8 . . ?
C11 C10 H10A 119.8 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C11 C12 C13 122.2(3) . . ?
C11 C12 H12A 118.9 . . ?
C13 C12 H12A 118.9 . . ?
C14 C13 C12 122.5(3) . . ?
C14 C13 C8 120.2(3) . . ?
C12 C13 C8 117.3(3) . . ?
C13 C14 C15 119.6(3) . . ?
C13 C14 C21 121.4(3) . . ?
C15 C14 C21 118.9(3) . . ?
C14 C15 C16 121.4(3) . . ?
C14 C15 C20 119.9(3) . . ?
C16 C15 C20 118.7(3) . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C16 C17 C18 122.0(4) . . ?
C16 C17 H17A 119.0 . . ?
C18 C17 H17A 119.0 . . ?
C19 C18 C17 120.2(4) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C18 C19 C20 121.1(4) . . ?
C18 C19 H19A 119.4 . . ?
C20 C19 H19A 119.4 . . ?
C7 C20 C19 122.7(3) . . ?
C7 C20 C15 119.6(3) . . ?
C19 C20 C15 117.7(3) . . ?
N2 C21 C14 112.1(2) . . ?
N2 C21 H21A 109.2 . . ?
C14 C21 H21A 109.2 . . ?
N2 C21 H21B 109.2 . . ?
C14 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
N2 C22 C23 121.7(3) . . ?
N2 C22 H22A 119.1 . . ?
C23 C22 H22A 119.1 . . ?
C22 C23 C24 120.7(3) . . ?
C22 C23 H23A 119.6 . . ?
C24 C23 H23A 119.6 . . ?
O2 C24 C23 124.1(3) . . ?
O2 C24 C25 120.8(3) . . ?
C23 C24 C25 115.1(3) . . ?
C26 C25 C24 121.1(3) . . ?
C26 C25 H25A 119.4 . . ?
C24 C25 H25A 119.4 . . ?
N2 C26 C25 122.0(3) . . ?
N2 C26 H26A 119.0 . . ?
C25 C26 H26A 119.0 . . ?
O6 S1 O5 112.32(18) . . ?
O6 S1 O7 113.68(16) . . ?
O5 S1 O7 113.19(18) . . ?
O6 S1 C53 104.89(15) . . ?
O5 S1 C53 105.55(15) . . ?
O7 S1 C53 106.30(13) . . ?
C57 C53 C54 120.1(3) . . ?
C57 C53 S1 118.2(2) . . ?
C54 C53 S1 121.7(2) . . ?
C55 C54 C54 119.2(3) . 5_666 ?
C55 C54 C53 122.3(3) . . ?
C54 C54 C53 118.5(3) 5_666 . ?
C56 C55 C54 120.6(3) . . ?
C56 C55 H55A 119.7 . . ?
C54 C55 H55A 119.7 . . ?
C55 C56 C57 120.8(3) . 5_666 ?
C55 C56 H56A 119.5 . . ?
C57 C56 H56A 119.6 5_666 . ?
C53 C57 C56 120.7(3) . 5_666 ?
C53 C57 H57A 119.5 . . ?
C56 C57 H57A 119.8 5_666 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 C5 157.7(3) . . . . ?
Cu1 O1 C1 C2 -21.7(4) . . . . ?
O1 C1 C2 C3 178.2(4) . . . . ?
C5 C1 C2 C3 -1.2(5) . . . . ?
C4 N1 C3 C2 -0.3(6) . . . . ?
C6 N1 C3 C2 179.5(4) . . . . ?
C1 C2 C3 N1 0.8(6) . . . . ?
C3 N1 C4 C5 0.3(5) . . . . ?
C6 N1 C4 C5 -179.5(3) . . . . ?
N1 C4 C5 C1 -0.9(6) . . . . ?
O1 C1 C5 C4 -178.2(3) . . . . ?
C2 C1 C5 C4 1.3(5) . . . . ?
C4 N1 C6 C7 -155.1(3) . . . . ?
C3 N1 C6 C7 25.2(5) . . . . ?
N1 C6 C7 C8 80.0(4) . . . . ?
N1 C6 C7 C20 -100.2(3) . . . . ?
C20 C7 C8 C9 175.0(3) . . . . ?
C6 C7 C8 C9 -5.3(4) . . . . ?
C20 C7 C8 C13 -5.1(4) . . . . ?
C6 C7 C8 C13 174.7(2) . . . . ?
C7 C8 C9 C10 178.1(3) . . . . ?
C13 C8 C9 C10 -1.9(4) . . . . ?
C8 C9 C10 C11 -0.6(5) . . . . ?
C9 C10 C11 C12 2.2(5) . . . . ?
C10 C11 C12 C13 -1.3(5) . . . . ?
C11 C12 C13 C14 179.3(3) . . . . ?
C11 C12 C13 C8 -1.2(4) . . . . ?
C7 C8 C13 C14 2.3(4) . . . . ?
C9 C8 C13 C14 -177.8(3) . . . . ?
C7 C8 C13 C12 -177.3(3) . . . . ?
C9 C8 C13 C12 2.7(4) . . . . ?
C12 C13 C14 C15 -178.7(3) . . . . ?
C8 C13 C14 C15 1.7(4) . . . . ?
C12 C13 C14 C21 -0.1(4) . . . . ?
C8 C13 C14 C21 -179.7(2) . . . . ?
C13 C14 C15 C16 177.6(3) . . . . ?
C21 C14 C15 C16 -1.1(4) . . . . ?
C13 C14 C15 C20 -2.9(4) . . . . ?
C21 C14 C15 C20 178.5(2) . . . . ?
C14 C15 C16 C17 -178.9(3) . . . . ?
C20 C15 C16 C17 1.5(5) . . . . ?
C15 C16 C17 C18 0.6(7) . . . . ?
C16 C17 C18 C19 -2.8(7) . . . . ?
C17 C18 C19 C20 2.8(7) . . . . ?
C8 C7 C20 C19 -174.8(3) . . . . ?
C6 C7 C20 C19 5.4(5) . . . . ?
C8 C7 C20 C15 3.9(4) . . . . ?
C6 C7 C20 C15 -175.9(3) . . . . ?
C18 C19 C20 C7 178.1(4) . . . . ?
C18 C19 C20 C15 -0.6(6) . . . . ?
C14 C15 C20 C7 0.1(4) . . . . ?
C16 C15 C20 C7 179.7(3) . . . . ?
C14 C15 C20 C19 178.9(3) . . . . ?
C16 C15 C20 C19 -1.5(4) . . . . ?
C26 N2 C21 C14 -134.6(3) . . . . ?
C22 N2 C21 C14 47.2(4) . . . . ?
C13 C14 C21 N2 -103.1(3) . . . . ?
C15 C14 C21 N2 75.6(3) . . . . ?
C26 N2 C22 C23 3.2(5) . . . . ?
C21 N2 C22 C23 -178.5(3) . . . . ?
N2 C22 C23 C24 1.6(6) . . . . ?
Cu1 O2 C24 C23 8.2(5) 6_557 . . . ?
Cu1 O2 C24 C25 -171.2(3) 6_557 . . . ?
C22 C23 C24 O2 175.3(3) . . . . ?
C22 C23 C24 C25 -5.3(5) . . . . ?
O2 C24 C25 C26 -176.0(4) . . . . ?
C23 C24 C25 C26 4.5(6) . . . . ?
C22 N2 C26 C25 -4.0(6) . . . . ?
C21 N2 C26 C25 177.7(4) . . . . ?
C24 C25 C26 N2 0.0(7) . . . . ?
O6 S1 C53 C57 -110.6(3) . . . . ?
O5 S1 C53 C57 8.2(3) . . . . ?
O7 S1 C53 C57 128.7(3) . . . . ?
O6 S1 C53 C54 65.9(3) . . . . ?
O5 S1 C53 C54 -175.3(2) . . . . ?
O7 S1 C53 C54 -54.8(3) . . . . ?
C57 C53 C54 C55 179.3(3) . . . . ?
S1 C53 C54 C55 2.8(4) . . . . ?
C57 C53 C54 C54 -0.8(5) . . . 5_666 ?
S1 C53 C54 C54 -177.2(3) . . . 5_666 ?
C54 C54 C55 C56 -0.6(5) 5_666 . . . ?
C53 C54 C55 C56 179.3(3) . . . . ?
C54 C55 C56 C57 0.6(5) . . . 5_666 ?
C54 C53 C57 C56 0.9(5) . . . 5_666 ?
S1 C53 C57 C56 177.4(3) . . . 5_666 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C21 H21A O7 0.97 2.39 3.240(4) 146.4 . yes
C23 H23A O1 0.93 2.65 3.155(4) 114.7 6_557 yes
C23 H23A O1W 0.93 2.55 3.281(4) 136.0 6_557 yes
C26 H26A O5 0.93 2.61 3.376(5) 140.4 2_565 yes

_refine_diff_density_max         0.564
_refine_diff_density_min         -0.576
_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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1997058'
_audit_update_record             
;
2020-08-20 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note  
RESPONSE: The structure crystallized in P-1 with relatively large cell
constants. Consequently there are a larger than normal number of low angle 
reflections which cannot be collected as they are obscured by the 
beamstop.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H26 Co N2 O8 S2'
_chemical_formula_sum            'C36 H26 Co N2 O8 S2'
_chemical_formula_weight         737.64

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4789(3)
_cell_length_b                   14.7923(5)
_cell_length_c                   15.0691(5)
_cell_angle_alpha                115.9110(10)
_cell_angle_beta                 110.4770(10)
_cell_angle_gamma                95.3420(10)
_cell_volume                     2062.18(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8590
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      27.83

_exptl_crystal_description       prism
_exptl_crystal_colour            blue-purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_F_000             758
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.563
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6740
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25023
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.098
_diffrn_reflns_theta_max         28.333
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             10146
_reflns_number_gt                7044
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 Structure factors included contributions from the .fab file.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0839P)²+0.1302P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10146
_refine_ls_number_parameters     545
_refine_ls_number_restraints     582
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1497
_refine_ls_wR_factor_gt          0.1362
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.73825(3) 0.77450(2) 1.03440(3) 0.03463(11) Uani 1 1 d . . . . .
O1A O 0.63667(18) 0.66956(13) 0.88189(14) 0.0513(5) Uani 1 1 d . . . . .
O2A O 0.17259(19) 0.09714(14) -0.05121(15) 0.0573(5) Uani 1 1 d . . . . .
N1A N 0.45406(19) 0.35874(14) 0.74356(15) 0.0383(4) Uani 1 1 d . . . . .
N2A N 0.22269(19) -0.01127(14) 0.16200(15) 0.0361(4) Uani 1 1 d . . . . .
C1A C 0.5746(2) 0.57205(19) 0.8394(2) 0.0407(5) Uani 1 1 d . . . . .
C2A C 0.5723(2) 0.52496(18) 0.90147(19) 0.0400(5) Uani 1 1 d . . . . .
H2AA H 0.611639 0.565735 0.977556 0.048 Uiso 1 1 calc R U . . .
C3A C 0.5139(2) 0.42109(18) 0.85308(19) 0.0400(5) Uani 1 1 d . . . . .
H3AA H 0.515235 0.391960 0.896906 0.048 Uiso 1 1 calc R U . . .
C4A C 0.4474(3) 0.4023(2) 0.6808(2) 0.0632(9) Uani 1 1 d . . . . .
H4AA H 0.402510 0.360236 0.604997 0.076 Uiso 1 1 calc R U . . .
C5A C 0.5047(3) 0.5062(2) 0.7253(2) 0.0655(9) Uani 1 1 d . . . . .
H5AA H 0.497471 0.534106 0.679643 0.079 Uiso 1 1 calc R U . . .
C6A C 0.3971(3) 0.24425(18) 0.6990(2) 0.0459(6) Uani 1 1 d . . . . .
H6AA H 0.462305 0.219474 0.735779 0.055 Uiso 1 1 calc R U . A 1
H6AB H 0.324879 0.236003 0.716841 0.055 Uiso 1 1 calc R U . A 1
C7A C 0.3511(5) 0.1777(14) 0.5810(5) 0.0329(11) Uani 0.564(11) 1 d D U P B 1
C8A C 0.4489(5) 0.1520(11) 0.5478(5) 0.0320(10) Uani 0.564(11) 1 d D U P B 1
C9A C 0.5839(5) 0.1989(8) 0.6227(5) 0.0400(12) Uani 0.564(11) 1 d D U P B 1
H9AA H 0.608075 0.246943 0.695966 0.048 Uiso 0.564(11) 1 calc R U P B 1
C10A C 0.6771(5) 0.1745(6) 0.5886(6) 0.0477(13) Uani 0.564(11) 1 d D U P B 1
H10A H 0.764231 0.205749 0.638770 0.057 Uiso 0.564(11) 1 calc R U P B 1
C11A C 0.6440(5) 0.1028(6) 0.4787(6) 0.0486(13) Uani 0.564(11) 1 d D U P B 1
H11A H 0.709269 0.086837 0.456691 0.058 Uiso 0.564(11) 1 calc R U P B 1
C12A C 0.5184(5) 0.0568(7) 0.4047(6) 0.0431(12) Uani 0.564(11) 1 d D U P B 1
H12A H 0.498440 0.009388 0.332112 0.052 Uiso 0.564(11) 1 calc R U P B 1
C13A C 0.4150(4) 0.0790(10) 0.4352(5) 0.0327(10) Uani 0.564(11) 1 d D U P B 1
C14A C 0.2828(5) 0.0321(14) 0.3594(5) 0.0325(11) Uani 0.564(11) 1 d D U P B 1
C15A C 0.1839(4) 0.0675(5) 0.3913(3) 0.0383(11) Uani 0.564(11) 1 d DG U P B 1
C16A C 0.0550(4) 0.0303(5) 0.3139(3) 0.0528(14) Uani 0.564(11) 1 d DG U P B 1
H16A H 0.032207 -0.017995 0.240990 0.063 Uiso 0.564(11) 1 calc R U P B 1
C17A C -0.0398(4) 0.0654(5) 0.3456(4) 0.0633(16) Uani 0.564(11) 1 d DG U P B 1
H17A H -0.126042 0.040469 0.293766 0.076 Uiso 0.564(11) 1 calc R U P B 1
C18A C -0.0057(4) 0.1376(5) 0.4546(5) 0.0642(16) Uani 0.564(11) 1 d DG U P B 1
H18A H -0.069182 0.161014 0.475731 0.077 Uiso 0.564(11) 1 calc R U P B 1
C19A C 0.1231(4) 0.1748(5) 0.5320(4) 0.0504(14) Uani 0.564(11) 1 d DG U P B 1
H19A H 0.145928 0.223096 0.604921 0.060 Uiso 0.564(11) 1 calc R U P B 1
C20A C 0.2179(4) 0.1397(5) 0.5004(3) 0.0369(11) Uani 0.564(11) 1 d DG U P B 1
C7D C 0.3619(6) 0.1717(18) 0.5734(6) 0.0340(14) Uani 0.436(11) 1 d D U P B 2
C8D C 0.4524(5) 0.1433(14) 0.5315(6) 0.0306(12) Uani 0.436(11) 1 d D U P B 2
C9D C 0.5899(6) 0.1833(10) 0.5991(6) 0.0387(14) Uani 0.436(11) 1 d D U P B 2
H9DA H 0.621415 0.230420 0.673736 0.046 Uiso 0.436(11) 1 calc R U P B 2
C10D C 0.6746(6) 0.1533(8) 0.5559(7) 0.0442(15) Uani 0.436(11) 1 d D U P B 2
H10B H 0.763455 0.181876 0.601131 0.053 Uiso 0.436(11) 1 calc R U P B 2
C11D C 0.6311(7) 0.0803(8) 0.4446(8) 0.0456(15) Uani 0.436(11) 1 d D U P B 2
H11B H 0.690835 0.060060 0.416895 0.055 Uiso 0.436(11) 1 calc R U P B 2
C12D C 0.5030(6) 0.0394(10) 0.3777(7) 0.0398(14) Uani 0.436(11) 1 d D U P B 2
H12B H 0.475426 -0.008477 0.303763 0.048 Uiso 0.436(11) 1 calc R U P B 2
C13D C 0.4081(6) 0.0680(13) 0.4177(6) 0.0318(12) Uani 0.436(11) 1 d D U P B 2
C14D C 0.2739(6) 0.0254(19) 0.3484(7) 0.0329(14) Uani 0.436(11) 1 d D U P B 2
C15D C 0.1817(5) 0.0540(7) 0.3919(5) 0.0386(13) Uani 0.436(11) 1 d DG U P B 2
C16D C 0.0493(5) 0.0095(6) 0.3233(5) 0.0533(17) Uani 0.436(11) 1 d DG U P B 2
H16B H 0.020677 -0.037124 0.248861 0.064 Uiso 0.436(11) 1 calc R U P B 2
C17D C -0.0404(5) 0.0346(6) 0.3658(6) 0.0650(19) Uani 0.436(11) 1 d DG U P B 2
H17B H -0.128940 0.004835 0.319838 0.078 Uiso 0.436(11) 1 calc R U P B 2
C18D C 0.0024(6) 0.1043(7) 0.4770(6) 0.0639(18) Uani 0.436(11) 1 d DG U P B 2
H18B H -0.057573 0.121126 0.505439 0.077 Uiso 0.436(11) 1 calc R U P B 2
C19D C 0.1348(6) 0.1488(6) 0.5457(5) 0.0550(17) Uani 0.436(11) 1 d DG U P B 2
H19B H 0.163411 0.195459 0.620064 0.066 Uiso 0.436(11) 1 calc R U P B 2
C20D C 0.2244(5) 0.1237(7) 0.5031(5) 0.0389(13) Uani 0.436(11) 1 d DG U P B 2
C21A C 0.2363(3) -0.05459(18) 0.23658(19) 0.0400(5) Uani 1 1 d . . . . .
H21A H 0.298158 -0.094885 0.232159 0.048 Uiso 1 1 calc R U . B 1
H21B H 0.153136 -0.102235 0.211527 0.048 Uiso 1 1 calc R U . B 1
C22A C 0.2850(3) 0.0885(2) 0.1980(2) 0.0592(8) Uani 1 1 d . . . . .
H22A H 0.338100 0.132777 0.272471 0.071 Uiso 1 1 calc R U . . .
C23A C 0.2727(3) 0.1263(2) 0.1290(2) 0.0556(7) Uani 1 1 d . . . . .
H23A H 0.317628 0.195481 0.156902 0.067 Uiso 1 1 calc R U . . .
C24A C 0.1937(2) 0.06304(19) 0.0169(2) 0.0415(6) Uani 1 1 d . . . . .
C25A C 0.1359(3) -0.0413(2) -0.0181(2) 0.0701(10) Uani 1 1 d . . . . .
H25A H 0.086210 -0.088452 -0.092533 0.084 Uiso 1 1 calc R U . . .
C26A C 0.1509(3) -0.0747(2) 0.0543(2) 0.0591(8) Uani 1 1 d . . . . .
H26A H 0.109909 -0.144387 0.028218 0.071 Uiso 1 1 calc R U . . .
S1B S 0.89351(6) 0.67760(5) 1.16981(5) 0.04370(17) Uani 1 1 d . . . . .
O1B O 0.88572(17) 0.73914(14) 1.11366(17) 0.0531(5) Uani 1 1 d . . . . .
O2B O 0.77580(17) 0.65504(15) 1.17951(16) 0.0550(5) Uani 1 1 d . . . . .
O3B O 1.01073(19) 0.72564(17) 1.26945(16) 0.0716(6) Uani 1 1 d . . . . .
C1B C 0.9039(2) 0.55472(18) 1.0787(2) 0.0399(5) Uani 1 1 d . . . . .
C2B C 0.8177(2) 0.4655(2) 1.0482(2) 0.0484(6) Uani 1 1 d . . . . .
H2BA H 0.757798 0.469509 1.077361 0.058 Uiso 1 1 calc R U . . .
C3B C 0.8185(3) 0.3669(2) 0.9727(3) 0.0590(8) Uani 1 1 d . . . . .
H3BA H 0.758479 0.306151 0.951720 0.071 Uiso 1 1 calc R U . . .
C4B C 0.9056(2) 0.35973(19) 0.9305(2) 0.0511(7) Uani 1 1 d . . . . .
H4BA H 0.903110 0.294070 0.879175 0.061 Uiso 1 1 calc R U . . .
C5B C 0.9998(2) 0.44928(18) 0.9623(2) 0.0386(5) Uani 1 1 d . . . . .
S1C S 0.48575(6) 0.79898(5) 1.05556(6) 0.04144(16) Uani 1 1 d . . . . .
O1C O 0.62853(17) 0.81982(14) 1.11111(15) 0.0467(4) Uani 1 1 d . . . . .
O2C O 0.42158(19) 0.68896(14) 0.97861(17) 0.0558(5) Uani 1 1 d . . . . .
O3C O 0.43718(19) 0.84666(15) 1.13645(16) 0.0526(5) Uani 1 1 d . . . . .
C1C C 0.4616(2) 0.86500(18) 0.9794(2) 0.0374(5) Uani 1 1 d . . . . .
C2C C 0.3905(3) 0.8060(2) 0.8686(2) 0.0551(7) Uani 1 1 d . . . . .
H2CA H 0.358935 0.733454 0.835308 0.066 Uiso 1 1 calc R U . . .
C3C C 0.3648(3) 0.8536(2) 0.8047(2) 0.0641(8) Uani 1 1 d . . . . .
H3CA H 0.315728 0.812588 0.729168 0.077 Uiso 1 1 calc R U . . .
C4C C 0.4112(3) 0.9598(2) 0.8521(2) 0.0476(6) Uani 1 1 d . . . . .
H4CA H 0.392766 0.990451 0.808402 0.057 Uiso 1 1 calc R U . . .
C5C C 0.4873(2) 1.02455(17) 0.96735(19) 0.0341(5) 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 O1A 1.9290(18) . ?
Co1 O2A 1.9373(18) 2_666 ?
Co1 O1B 1.9652(18) . ?
Co1 O1C 1.9674(16) . ?
O1A C1A 1.296(3) . ?
O2A C24A 1.292(3) . ?
N1A C3A 1.343(3) . ?
N1A C4A 1.344(3) . ?
N1A C6A 1.496(3) . ?
N2A C26A 1.336(3) . ?
N2A C22A 1.348(3) . ?
N2A C21A 1.491(3) . ?
C1A C2A 1.394(3) . ?
C1A C5A 1.405(4) . ?
C2A C3A 1.352(3) . ?
C2A H2AA 0.9300 . ?
C3A H3AA 0.9300 . ?
C4A C5A 1.359(4) . ?
C4A H4AA 0.9300 . ?
C5A H5AA 0.9300 . ?
C6A C7A 1.458(6) . ?
C6A C7D 1.582(6) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C7A C8A 1.400(4) . ?
C7A C20A 1.440(4) . ?
C8A C9A 1.432(4) . ?
C8A C13A 1.434(4) . ?
C9A C10A 1.354(5) . ?
C9A H9AA 0.9300 . ?
C10A C11A 1.400(5) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.347(4) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.432(4) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.410(4) . ?
C14A C15A 1.437(3) . ?
C14A C21A 1.569(5) . ?
C15A C16A 1.3900 . ?
C15A C20A 1.3900 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9300 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9300 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9300 . ?
C19A C20A 1.3900 . ?
C19A H19A 0.9300 . ?
C7D C8D 1.401(4) . ?
C7D C20D 1.442(4) . ?
C8D C9D 1.433(4) . ?
C8D C13D 1.434(4) . ?
C9D C10D 1.356(5) . ?
C9D H9DA 0.9300 . ?
C10D C11D 1.400(5) . ?
C10D H10B 0.9300 . ?
C11D C12D 1.345(5) . ?
C11D H11B 0.9300 . ?
C12D C13D 1.431(4) . ?
C12D H12B 0.9300 . ?
C13D C14D 1.407(4) . ?
C14D C15D 1.434(4) . ?
C14D C21A 1.442(6) . ?
C15D C16D 1.3900 . ?
C15D C20D 1.3900 . ?
C16D C17D 1.3900 . ?
C16D H16B 0.9300 . ?
C17D C18D 1.3900 . ?
C17D H17B 0.9300 . ?
C18D C19D 1.3900 . ?
C18D H18B 0.9300 . ?
C19D C20D 1.3900 . ?
C19D H19B 0.9300 . ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
C22A C23A 1.353(4) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.393(4) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.398(4) . ?
C25A C26A 1.348(4) . ?
C25A H25A 0.9300 . ?
C26A H26A 0.9300 . ?
S1B O3B 1.430(2) . ?
S1B O2B 1.4336(18) . ?
S1B O1B 1.479(2) . ?
S1B C1B 1.782(2) . ?
C1B C2B 1.357(3) . ?
C1B C5B 1.437(3) 2_767 ?
C2B C3B 1.408(4) . ?
C2B H2BA 0.9300 . ?
C3B C4B 1.350(4) . ?
C3B H3BA 0.9300 . ?
C4B C5B 1.403(3) . ?
C4B H4BA 0.9300 . ?
C5B C5B 1.431(4) 2_767 ?
S1C O2C 1.437(2) . ?
S1C O3C 1.4461(17) . ?
S1C O1C 1.4841(19) . ?
S1C C1C 1.776(2) . ?
C1C C2C 1.363(4) . ?
C1C C5C 1.416(3) 2_677 ?
C2C C3C 1.393(4) . ?
C2C H2CA 0.9300 . ?
C3C C4C 1.364(4) . ?
C3C H3CA 0.9300 . ?
C4C C5C 1.423(3) . ?
C4C H4CA 0.9300 . ?
C5C C5C 1.430(4) 2_677 ?

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
O1A Co1 O2A 111.41(8) . 2_666 ?
O1A Co1 O1B 114.73(8) . . ?
O2A Co1 O1B 100.87(8) 2_666 . ?
O1A Co1 O1C 112.00(8) . . ?
O2A Co1 O1C 103.66(8) 2_666 . ?
O1B Co1 O1C 113.04(8) . . ?
C1A O1A Co1 128.72(17) . . ?
C24A O2A Co1 130.62(16) . 2_666 ?
C3A N1A C4A 118.7(2) . . ?
C3A N1A C6A 117.39(19) . . ?
C4A N1A C6A 124.0(2) . . ?
C26A N2A C22A 118.1(2) . . ?
C26A N2A C21A 119.1(2) . . ?
C22A N2A C21A 122.8(2) . . ?
O1A C1A C2A 123.5(2) . . ?
O1A C1A C5A 121.1(2) . . ?
C2A C1A C5A 115.4(2) . . ?
C3A C2A C1A 121.2(2) . . ?
C3A C2A H2AA 119.4 . . ?
C1A C2A H2AA 119.4 . . ?
N1A C3A C2A 121.9(2) . . ?
N1A C3A H3AA 119.0 . . ?
C2A C3A H3AA 119.0 . . ?
N1A C4A C5A 121.7(2) . . ?
N1A C4A H4AA 119.2 . . ?
C5A C4A H4AA 119.2 . . ?
C4A C5A C1A 120.8(3) . . ?
C4A C5A H5AA 119.6 . . ?
C1A C5A H5AA 119.6 . . ?
C7A C6A N1A 115.2(9) . . ?
N1A C6A C7D 114.5(11) . . ?
C7A C6A H6AA 108.5 . . ?
N1A C6A H6AA 108.5 . . ?
C7A C6A H6AB 108.5 . . ?
N1A C6A H6AB 108.5 . . ?
H6AA C6A H6AB 107.5 . . ?
C8A C7A C20A 119.9(3) . . ?
C8A C7A C6A 114.6(4) . . ?
C20A C7A C6A 125.5(3) . . ?
C7A C8A C9A 122.0(3) . . ?
C7A C8A C13A 119.9(3) . . ?
C9A C8A C13A 118.0(3) . . ?
C10A C9A C8A 121.1(4) . . ?
C10A C9A H9AA 119.4 . . ?
C8A C9A H9AA 119.4 . . ?
C9A C10A C11A 120.9(3) . . ?
C9A C10A H10A 119.6 . . ?
C11A C10A H10A 119.6 . . ?
C12A C11A C10A 120.5(4) . . ?
C12A C11A H11A 119.8 . . ?
C10A C11A H11A 119.8 . . ?
C11A C12A C13A 121.6(4) . . ?
C11A C12A H12A 119.2 . . ?
C13A C12A H12A 119.2 . . ?
C14A C13A C12A 122.8(3) . . ?
C14A C13A C8A 119.3(3) . . ?
C12A C13A C8A 117.9(3) . . ?
C13A C14A C15A 120.2(3) . . ?
C13A C14A C21A 122.8(3) . . ?
C15A C14A C21A 116.8(3) . . ?
C16A C15A C20A 120.0 . . ?
C16A C15A C14A 120.45(19) . . ?
C20A C15A C14A 119.55(19) . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A C15A 120.0 . . ?
C19A C20A C7A 119.8(2) . . ?
C15A C20A C7A 120.2(2) . . ?
C8D C7D C20D 120.3(3) . . ?
C8D C7D C6A 124.9(4) . . ?
C20D C7D C6A 114.3(4) . . ?
C7D C8D C9D 122.6(3) . . ?
C7D C8D C13D 119.9(3) . . ?
C9D C8D C13D 117.5(3) . . ?
C10D C9D C8D 121.0(4) . . ?
C10D C9D H9DA 119.5 . . ?
C8D C9D H9DA 119.5 . . ?
C9D C10D C11D 121.3(4) . . ?
C9D C10D H10B 119.3 . . ?
C11D C10D H10B 119.3 . . ?
C12D C11D C10D 120.2(4) . . ?
C12D C11D H11B 119.9 . . ?
C10D C11D H11B 119.9 . . ?
C11D C12D C13D 121.5(4) . . ?
C11D C12D H12B 119.3 . . ?
C13D C12D H12B 119.3 . . ?
C14D C13D C12D 121.9(3) . . ?
C14D C13D C8D 119.5(3) . . ?
C12D C13D C8D 118.5(3) . . ?
C13D C14D C15D 120.3(3) . . ?
C13D C14D C21A 116.5(4) . . ?
C15D C14D C21A 122.9(4) . . ?
C16D C15D C20D 120.0 . . ?
C16D C15D C14D 119.8(2) . . ?
C20D C15D C14D 120.1(2) . . ?
C17D C16D C15D 120.0 . . ?
C17D C16D H16B 120.0 . . ?
C15D C16D H16B 120.0 . . ?
C16D C17D C18D 120.0 . . ?
C16D C17D H17B 120.0 . . ?
C18D C17D H17B 120.0 . . ?
C19D C18D C17D 120.0 . . ?
C19D C18D H18B 120.0 . . ?
C17D C18D H18B 120.0 . . ?
C20D C19D C18D 120.0 . . ?
C20D C19D H19B 120.0 . . ?
C18D C19D H19B 120.0 . . ?
C19D C20D C15D 120.0 . . ?
C19D C20D C7D 120.3(2) . . ?
C15D C20D C7D 119.7(2) . . ?
C14D C21A N2A 113.0(13) . . ?
N2A C21A C14A 113.5(9) . . ?
N2A C21A H21A 108.9 . . ?
C14A C21A H21A 108.9 . . ?
N2A C21A H21B 108.9 . . ?
C14A C21A H21B 108.9 . . ?
H21A C21A H21B 107.7 . . ?
N2A C22A C23A 122.0(2) . . ?
N2A C22A H22A 119.0 . . ?
C23A C22A H22A 119.0 . . ?
C22A C23A C24A 121.0(2) . . ?
C22A C23A H23A 119.5 . . ?
C24A C23A H23A 119.5 . . ?
O2A C24A C23A 123.3(2) . . ?
O2A C24A C25A 121.3(2) . . ?
C23A C24A C25A 115.4(2) . . ?
C26A C25A C24A 121.1(3) . . ?
C26A C25A H25A 119.4 . . ?
C24A C25A H25A 119.4 . . ?
N2A C26A C25A 122.3(2) . . ?
N2A C26A H26A 118.8 . . ?
C25A C26A H26A 118.8 . . ?
O3B S1B O2B 115.72(13) . . ?
O3B S1B O1B 110.51(14) . . ?
O2B S1B O1B 111.34(11) . . ?
O3B S1B C1B 107.60(12) . . ?
O2B S1B C1B 106.35(11) . . ?
O1B S1B C1B 104.55(11) . . ?
S1B O1B Co1 131.24(11) . . ?
C2B C1B C5B 121.1(2) . 2_767 ?
C2B C1B S1B 118.29(18) . . ?
C5B C1B S1B 120.64(18) 2_767 . ?
C1B C2B C3B 120.3(2) . . ?
C1B C2B H2BA 119.8 . . ?
C3B C2B H2BA 119.8 . . ?
C4B C3B C2B 120.5(2) . . ?
C4B C3B H3BA 119.7 . . ?
C2B C3B H3BA 119.7 . . ?
C3B C4B C5B 121.4(2) . . ?
C3B C4B H4BA 119.3 . . ?
C5B C4B H4BA 119.3 . . ?
C4B C5B C5B 119.3(3) . 2_767 ?
C4B C5B C1B 123.3(2) . 2_767 ?
C5B C5B C1B 117.3(3) 2_767 2_767 ?
O2C S1C O3C 114.88(11) . . ?
O2C S1C O1C 111.39(11) . . ?
O3C S1C O1C 109.75(11) . . ?
O2C S1C C1C 107.29(12) . . ?
O3C S1C C1C 107.18(11) . . ?
O1C S1C C1C 105.82(11) . . ?
S1C O1C Co1 124.43(11) . . ?
C2C C1C C5C 121.3(2) . 2_677 ?
C2C C1C S1C 117.78(19) . . ?
C5C C1C S1C 120.89(19) 2_677 . ?
C1C C2C C3C 120.5(2) . . ?
C1C C2C H2CA 119.8 . . ?
C3C C2C H2CA 119.8 . . ?
C4C C3C C2C 120.5(3) . . ?
C4C C3C H3CA 119.8 . . ?
C2C C3C H3CA 119.8 . . ?
C3C C4C C5C 121.1(2) . . ?
C3C C4C H4CA 119.5 . . ?
C5C C4C H4CA 119.5 . . ?
C1C C5C C4C 123.4(2) 2_677 . ?
C1C C5C C5C 118.4(3) 2_677 2_677 ?
C4C C5C C5C 118.2(3) . 2_677 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1A C1A C2A -0.4(4) . . . . ?
Co1 O1A C1A C5A 179.9(2) . . . . ?
O1A C1A C2A C3A -175.2(2) . . . . ?
C5A C1A C2A C3A 4.5(4) . . . . ?
C4A N1A C3A C2A -3.0(4) . . . . ?
C6A N1A C3A C2A 177.7(2) . . . . ?
C1A C2A C3A N1A -0.9(4) . . . . ?
C3A N1A C4A C5A 3.1(5) . . . . ?
C6A N1A C4A C5A -177.7(3) . . . . ?
N1A C4A C5A C1A 0.7(5) . . . . ?
O1A C1A C5A C4A 175.3(3) . . . . ?
C2A C1A C5A C4A -4.4(5) . . . . ?
C3A N1A C6A C7A -171.0(4) . . . . ?
C4A N1A C6A C7A 9.8(5) . . . . ?
C3A N1A C6A C7D -164.7(5) . . . . ?
C4A N1A C6A C7D 16.1(6) . . . . ?
N1A C6A C7A C8A 79.8(14) . . . . ?
N1A C6A C7A C20A -99.4(16) . . . . ?
C20A C7A C8A C9A 171.5(14) . . . . ?
C6A C7A C8A C9A -8(2) . . . . ?
C20A C7A C8A C13A -7(2) . . . . ?
C6A C7A C8A C13A 174.1(14) . . . . ?
C7A C8A C9A C10A -178.7(13) . . . . ?
C13A C8A C9A C10A -0.6(15) . . . . ?
C8A C9A C10A C11A 0.3(13) . . . . ?
C9A C10A C11A C12A 0.1(12) . . . . ?
C10A C11A C12A C13A -0.1(13) . . . . ?
C11A C12A C13A C14A 179.9(13) . . . . ?
C11A C12A C13A C8A -0.3(15) . . . . ?
C7A C8A C13A C14A -1.4(19) . . . . ?
C9A C8A C13A C14A -179.6(13) . . . . ?
C7A C8A C13A C12A 178.8(13) . . . . ?
C9A C8A C13A C12A 0.6(16) . . . . ?
C12A C13A C14A C15A -171.8(14) . . . . ?
C8A C13A C14A C15A 8(2) . . . . ?
C12A C13A C14A C21A 4(2) . . . . ?
C8A C13A C14A C21A -175.4(15) . . . . ?
C13A C14A C15A C16A 172.5(11) . . . . ?
C21A C14A C15A C16A -4(2) . . . . ?
C13A C14A C15A C20A -7(2) . . . . ?
C21A C14A C15A C20A 176.3(10) . . . . ?
C20A C15A C16A C17A 0.0 . . . . ?
C14A C15A C16A C17A -179.8(11) . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C18A C19A C20A C15A 0.0 . . . . ?
C18A C19A C20A C7A -179.4(11) . . . . ?
C16A C15A C20A C19A 0.0 . . . . ?
C14A C15A C20A C19A 179.8(11) . . . . ?
C16A C15A C20A C7A 179.4(11) . . . . ?
C14A C15A C20A C7A -0.8(14) . . . . ?
C8A C7A C20A C19A -172.8(11) . . . . ?
C6A C7A C20A C19A 6(2) . . . . ?
C8A C7A C20A C15A 8(2) . . . . ?
C6A C7A C20A C15A -173.0(12) . . . . ?
N1A C6A C7D C8D 75(2) . . . . ?
N1A C6A C7D C20D -112.3(16) . . . . ?
C20D C7D C8D C9D -175.7(18) . . . . ?
C6A C7D C8D C9D -4(3) . . . . ?
C20D C7D C8D C13D 1(3) . . . . ?
C6A C7D C8D C13D 173.2(19) . . . . ?
C7D C8D C9D C10D 179.4(17) . . . . ?
C13D C8D C9D C10D 2.2(19) . . . . ?
C8D C9D C10D C11D -1.8(16) . . . . ?
C9D C10D C11D C12D 1.0(15) . . . . ?
C10D C11D C12D C13D -0.6(16) . . . . ?
C11D C12D C13D C14D -179.8(16) . . . . ?
C11D C12D C13D C8D 1.1(19) . . . . ?
C7D C8D C13D C14D 2(3) . . . . ?
C9D C8D C13D C14D 179.1(17) . . . . ?
C7D C8D C13D C12D -179.1(17) . . . . ?
C9D C8D C13D C12D -2(2) . . . . ?
C12D C13D C14D C15D 178.6(19) . . . . ?
C8D C13D C14D C15D -2(3) . . . . ?
C12D C13D C14D C21A 5(3) . . . . ?
C8D C13D C14D C21A -176.3(19) . . . . ?
C13D C14D C15D C16D -178.4(15) . . . . ?
C21A C14D C15D C16D -5(3) . . . . ?
C13D C14D C15D C20D 0(3) . . . . ?
C21A C14D C15D C20D 173.2(16) . . . . ?
C20D C15D C16D C17D 0.0 . . . . ?
C14D C15D C16D C17D 178.1(15) . . . . ?
C15D C16D C17D C18D 0.0 . . . . ?
C16D C17D C18D C19D 0.0 . . . . ?
C17D C18D C19D C20D 0.0 . . . . ?
C18D C19D C20D C15D 0.0 . . . . ?
C18D C19D C20D C7D 178.4(14) . . . . ?
C16D C15D C20D C19D 0.0 . . . . ?
C14D C15D C20D C19D -178.0(15) . . . . ?
C16D C15D C20D C7D -178.4(14) . . . . ?
C14D C15D C20D C7D 3.6(19) . . . . ?
C8D C7D C20D C19D 177.5(15) . . . . ?
C6A C7D C20D C19D 5(2) . . . . ?
C8D C7D C20D C15D -4(3) . . . . ?
C6A C7D C20D C15D -176.7(11) . . . . ?
C13D C14D C21A N2A -91.6(19) . . . . ?
C15D C14D C21A N2A 95(2) . . . . ?
C26A N2A C21A C14D -159.0(3) . . . . ?
C22A N2A C21A C14D 24.3(4) . . . . ?
C26A N2A C21A C14A -161.4(3) . . . . ?
C22A N2A C21A C14A 22.0(4) . . . . ?
C13A C14A C21A N2A -90.7(16) . . . . ?
C15A C14A C21A N2A 85.5(15) . . . . ?
C26A N2A C22A C23A 2.5(5) . . . . ?
C21A N2A C22A C23A 179.3(3) . . . . ?
N2A C22A C23A C24A 0.3(5) . . . . ?
Co1 O2A C24A C23A 14.6(4) 2_666 . . . ?
Co1 O2A C24A C25A -166.4(2) 2_666 . . . ?
C22A C23A C24A O2A 175.7(3) . . . . ?
C22A C23A C24A C25A -3.4(4) . . . . ?
O2A C24A C25A C26A -175.3(3) . . . . ?
C23A C24A C25A C26A 3.8(5) . . . . ?
C22A N2A C26A C25A -2.2(5) . . . . ?
C21A N2A C26A C25A -179.0(3) . . . . ?
C24A C25A C26A N2A -1.1(6) . . . . ?
O3B S1B O1B Co1 -140.36(15) . . . . ?
O2B S1B O1B Co1 -10.30(19) . . . . ?
C1B S1B O1B Co1 104.13(15) . . . . ?
O3B S1B C1B C2B 115.7(2) . . . . ?
O2B S1B C1B C2B -8.9(3) . . . . ?
O1B S1B C1B C2B -126.8(2) . . . . ?
O3B S1B C1B C5B -65.1(2) . . . 2_767 ?
O2B S1B C1B C5B 170.3(2) . . . 2_767 ?
O1B S1B C1B C5B 52.4(2) . . . 2_767 ?
C5B C1B C2B C3B -2.0(4) 2_767 . . . ?
S1B C1B C2B C3B 177.2(2) . . . . ?
C1B C2B C3B C4B 0.6(5) . . . . ?
C2B C3B C4B C5B 1.7(5) . . . . ?
C3B C4B C5B C5B -2.6(5) . . . 2_767 ?
C3B C4B C5B C1B 178.7(3) . . . 2_767 ?
O2C S1C O1C Co1 53.78(16) . . . . ?
O3C S1C O1C Co1 -177.84(11) . . . . ?
C1C S1C O1C Co1 -62.50(15) . . . . ?
O2C S1C C1C C2C 0.5(2) . . . . ?
O3C S1C C1C C2C -123.3(2) . . . . ?
O1C S1C C1C C2C 119.6(2) . . . . ?
O2C S1C C1C C5C 179.47(18) . . . 2_677 ?
O3C S1C C1C C5C 55.6(2) . . . 2_677 ?
O1C S1C C1C C5C -61.5(2) . . . 2_677 ?
C5C C1C C2C C3C -0.9(4) 2_677 . . . ?
S1C C1C C2C C3C 178.0(2) . . . . ?
C1C C2C C3C C4C 0.4(5) . . . . ?
C2C C3C C4C C5C 0.4(5) . . . . ?
C3C C4C C5C C1C 179.6(3) . . . 2_677 ?
C3C C4C C5C C5C -0.8(4) . . . 2_677 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2A H2AA O2B 0.93 2.56 3.462(3) 162.7 . yes
C3A H3AA O2C 0.93 2.58 3.486(3) 165.1 2_667 yes
C6A H6AA^a O3C 0.97 2.51 3.416(3) 155.5 2_667 yes
C6A H6AB^a O2B 0.97 2.40 3.197(3) 138.6 2_667 yes
C21A H21A^a O3C 0.97 2.48 3.296(3) 141.6 1_544 yes
C23A H23A O1A 0.93 2.38 3.194(3) 146.7 2_666 yes
C2B H2BA O2C 0.93 2.57 3.190(3) 124.5 2_667 yes

_refine_diff_density_max         0.581
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.063



####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1997060'
_audit_update_record             
;
2020-08-20 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: The structure crystallized in P-1 with relatively large cell
constants. Consequently there are a larger than normal number of low angle 
reflections which cannot be collected as they are obscured by the 
beamstop.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H60 Co N6 O6, C10 H6 O6 S2'
_chemical_formula_sum            'C88 H66 Co N6 O12 S2'
_chemical_formula_weight         1522.51

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9393(3)
_cell_length_b                   13.6939(4)
_cell_length_c                   15.4106(5)
_cell_angle_alpha                64.935(2)
_cell_angle_beta                 85.116(2)
_cell_angle_gamma                85.630(2)
_cell_volume                     2081.48(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    15626
_cell_measurement_theta_min      2.8330
_cell_measurement_theta_max      28.199

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_F_000             791
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.319
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85170
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33088
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.923
_diffrn_reflns_theta_max         28.199
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             10142
_reflns_number_gt                7284
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 Structure factors included contributions from the .fab file.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Apex 2'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0819P)²+0.1202P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10142
_refine_ls_number_parameters     493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1424
_refine_ls_wR_factor_gt          0.1288
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.000000 0.500000 0.500000 0.03250(10) Uani 1 2 d S . P . .
S1 S -0.11111(5) 0.17587(3) 0.15924(3) 0.04124(13) Uani 1 1 d . . . . .
O1 O 0.87328(14) 0.61682(12) 0.50784(10) 0.0551(4) Uani 1 1 d . . . . .
O2 O 0.85561(13) 0.39905(12) 0.53697(10) 0.0531(4) Uani 1 1 d . . . . .
O3 O -0.03143(12) 0.55301(11) 0.35240(9) 0.0456(3) Uani 1 1 d . . . . .
O4 O -0.05743(14) 0.11380(11) 0.10803(10) 0.0515(4) Uani 1 1 d . . . . .
O5 O -0.07854(15) 0.13132(11) 0.25800(10) 0.0550(4) Uani 1 1 d . . . . .
O6 O -0.24165(13) 0.19750(11) 0.14846(11) 0.0559(4) Uani 1 1 d . . . . .
N1 N 0.72146(14) 0.86705(12) 0.28324(12) 0.0440(4) Uani 1 1 d . . . . .
N2 N 0.18622(15) 0.74574(14) 0.12668(11) 0.0447(4) Uani 1 1 d . . . . .
N3 N 0.70157(16) 0.23301(14) 0.41229(12) 0.0511(4) Uani 1 1 d . . . . .
C1 C 0.82745(19) 0.69473(15) 0.43810(14) 0.0436(4) Uani 1 1 d . . . . .
C2 C 0.89729(19) 0.77848(17) 0.36690(15) 0.0504(5) Uani 1 1 d . . . . .
H2A H 0.981872 0.776735 0.370725 0.060 Uiso 1 1 calc R U . . .
C3 C 0.84249(17) 0.86069(16) 0.29365(15) 0.0459(5) Uani 1 1 d . . . . .
H3A H 0.890707 0.914658 0.248970 0.055 Uiso 1 1 calc R U . . .
C4 C 0.65132(19) 0.78998(18) 0.35053(16) 0.0586(6) Uani 1 1 d . . . . .
H4A H 0.567001 0.794729 0.344323 0.070 Uiso 1 1 calc R U . . .
C5 C 0.6990(2) 0.70709(18) 0.42579(16) 0.0565(6) Uani 1 1 d . . . . .
H5A H 0.646972 0.656832 0.470690 0.068 Uiso 1 1 calc R U . . .
C6 C 0.66498(19) 0.95909(16) 0.20231(17) 0.0536(5) Uani 1 1 d . . . . .
H6A H 0.727474 0.990904 0.151174 0.064 Uiso 1 1 calc R U . . .
H6B H 0.633694 1.013746 0.223913 0.064 Uiso 1 1 calc R U . . .
C7 C 0.56151(17) 0.92524(15) 0.16350(14) 0.0448(5) Uani 1 1 d . . . . .
C8 C 0.58868(17) 0.87619(15) 0.10010(14) 0.0453(5) Uani 1 1 d . . . . .
C9 C 0.7120(2) 0.85902(18) 0.06895(17) 0.0599(6) Uani 1 1 d . . . . .
H9A H 0.776200 0.880462 0.091808 0.072 Uiso 1 1 calc R U . . .
C10 C 0.7381(3) 0.8128(2) 0.0075(2) 0.0771(8) Uani 1 1 d . . . . .
H10A H 0.819252 0.803838 -0.012208 0.093 Uiso 1 1 calc R U . . .
C11 C 0.6428(3) 0.7779(2) -0.02686(19) 0.0782(8) Uani 1 1 d . . . . .
H11A H 0.661381 0.745360 -0.068774 0.094 Uiso 1 1 calc R U . . .
C12 C 0.5249(2) 0.79128(19) 0.00042(17) 0.0617(6) Uani 1 1 d . . . . .
H12A H 0.463618 0.767120 -0.022939 0.074 Uiso 1 1 calc R U . . .
C13 C 0.49061(18) 0.84164(15) 0.06445(13) 0.0444(4) Uani 1 1 d . . . . .
C14 C 0.36820(17) 0.85999(15) 0.09177(13) 0.0412(4) Uani 1 1 d . . . . .
C15 C 0.34128(17) 0.91079(15) 0.15354(13) 0.0408(4) Uani 1 1 d . . . . .
C16 C 0.21756(19) 0.93408(18) 0.18086(15) 0.0526(5) Uani 1 1 d . . . . .
H16A H 0.152811 0.916855 0.155257 0.063 Uiso 1 1 calc R U . . .
C17 C 0.1926(2) 0.9803(2) 0.24264(18) 0.0637(6) Uani 1 1 d . . . . .
H17A H 0.111502 0.994785 0.258631 0.076 Uiso 1 1 calc R U . . .
C18 C 0.2880(2) 1.0063(2) 0.28272(18) 0.0674(7) Uani 1 1 d . . . . .
H18A H 0.269998 1.035986 0.326846 0.081 Uiso 1 1 calc R U . . .
C19 C 0.4060(2) 0.98882(19) 0.25786(17) 0.0586(6) Uani 1 1 d . . . . .
H19A H 0.467969 1.008087 0.284565 0.070 Uiso 1 1 calc R U . . .
C20 C 0.43918(17) 0.94157(15) 0.19178(14) 0.0421(4) Uani 1 1 d . . . . .
C21 C 0.26290(19) 0.82953(19) 0.05163(14) 0.0522(5) Uani 1 1 d . . . . .
H21A H 0.211329 0.893571 0.018748 0.063 Uiso 1 1 calc R U . . .
H21B H 0.295853 0.803036 0.004772 0.063 Uiso 1 1 calc R U . . .
C22 C 0.23664(19) 0.66029(17) 0.19931(15) 0.0488(5) Uani 1 1 d . . . . .
H22A H 0.321568 0.649060 0.198231 0.059 Uiso 1 1 calc R U . . .
C23 C 0.16709(19) 0.58996(16) 0.27415(14) 0.0477(5) Uani 1 1 d . . . . .
H23A H 0.204910 0.530716 0.321836 0.057 Uiso 1 1 calc R U . . .
C24 C 0.03735(18) 0.60627(15) 0.28001(13) 0.0408(4) Uani 1 1 d . . . . .
C25 C -0.01216(19) 0.68990(17) 0.19630(14) 0.0483(5) Uani 1 1 d . . . . .
H25A H -0.096772 0.698261 0.191144 0.058 Uiso 1 1 calc R U . . .
C26 C 0.0618(2) 0.75690(18) 0.12465(14) 0.0507(5) Uani 1 1 d . . . . .
H26A H 0.026718 0.812385 0.072289 0.061 Uiso 1 1 calc R U . . .
C31 C 0.81156(18) 0.34626(15) 0.49824(13) 0.0423(4) Uani 1 1 d . . . . .
C32 C 0.87289(19) 0.32124(16) 0.42529(15) 0.0492(5) Uani 1 1 d . . . . .
H32A H 0.952619 0.343086 0.404192 0.059 Uiso 1 1 calc R U . . .
C33 C 0.8182(2) 0.26629(17) 0.38558(15) 0.0515(5) Uani 1 1 d . . . . .
H33A H 0.861905 0.250629 0.338214 0.062 Uiso 1 1 calc R U . . .
C34 C 0.6404(2) 0.2547(2) 0.48251(19) 0.0726(8) Uani 1 1 d . . . . .
H34A H 0.560709 0.231907 0.501803 0.087 Uiso 1 1 calc R U . . .
C35 C 0.6907(2) 0.3081(2) 0.52558(19) 0.0711(8) Uani 1 1 d . . . . .
H35A H 0.645460 0.320352 0.574202 0.085 Uiso 1 1 calc R U . . .
C36 C 0.6416(2) 0.1801(2) 0.36217(16) 0.0621(6) Uani 1 1 d . . . . .
H36A H 0.703734 0.153851 0.327475 0.075 Uiso 1 1 calc R U . . .
H36B H 0.588001 0.232500 0.315877 0.075 Uiso 1 1 calc R U . . .
C37 C 0.5673(2) 0.08670(19) 0.43190(15) 0.0526(6) Uani 1 1 d . . . . .
C38 C 0.4381(2) 0.09880(19) 0.44258(16) 0.0530(5) Uani 1 1 d . . . . .
C39 C 0.3703(3) 0.1956(2) 0.38755(19) 0.0697(7) Uani 1 1 d . . . . .
H39A H 0.412407 0.254330 0.342912 0.084 Uiso 1 1 calc R U . . .
C40 C 0.2454(3) 0.2047(2) 0.3985(2) 0.0776(8) Uani 1 1 d . . . . .
H40A H 0.202985 0.268278 0.361125 0.093 Uiso 1 1 calc R U . . .
C41 C 0.1816(3) 0.1170(3) 0.4668(2) 0.0811(9) Uani 1 1 d . . . . .
H41A H 0.096539 0.123362 0.474120 0.097 Uiso 1 1 calc R U . . .
C42 C 0.2403(2) 0.0243(2) 0.5219(2) 0.0666(7) Uani 1 1 d . . . . .
H42A H 0.195161 -0.031734 0.567174 0.080 Uiso 1 1 calc R U . . .
C43 C 0.3704(2) 0.0100(2) 0.51227(16) 0.0535(6) Uani 1 1 d . . . . .
C50 C -0.04578(18) 0.30584(15) 0.10274(14) 0.0422(4) Uani 1 1 d . . . . .
C51 C 0.0538(2) 0.32791(17) 0.14246(16) 0.0550(5) Uani 1 1 d . . . . .
H51A H 0.088081 0.273970 0.196228 0.066 Uiso 1 1 calc R U . . .
C52 C 0.1005(2) 0.42828(17) 0.10242(17) 0.0591(6) Uani 1 1 d . . . . .
H52A H 0.166388 0.442230 0.129182 0.071 Uiso 1 1 calc R U . . .
C53 C 0.04937(18) 0.51134(15) 0.02048(14) 0.0450(4) Uani 1 1 d . . . . .
C54 C 0.09584(19) 0.61669(16) -0.02351(14) 0.0466(5) Uani 1 1 d . . . . .
H54A H 0.161275 0.632689 0.002302 0.056 Uiso 1 1 calc R U . . .


_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 O2 2.0598(13) 2_766 ?
Co1 O2 2.0598(12) . ?
Co1 O1 2.0719(14) . ?
Co1 O1 2.0719(14) 2_766 ?
Co1 O3 2.1248(13) 2_666 ?
Co1 O3 2.1249(13) 1_655 ?
S1 O5 1.4449(15) . ?
S1 O6 1.4453(16) . ?
S1 O4 1.4504(13) . ?
S1 C50 1.7920(18) . ?
O1 C1 1.258(2) . ?
O2 C31 1.256(2) . ?
O3 C24 1.262(2) . ?
N1 C3 1.339(2) . ?
N1 C4 1.356(2) . ?
N1 C6 1.485(2) . ?
N2 C22 1.350(3) . ?
N2 C26 1.359(3) . ?
N2 C21 1.488(2) . ?
N3 C34 1.351(3) . ?
N3 C33 1.358(2) . ?
N3 C36 1.478(2) . ?
C1 C5 1.422(3) . ?
C1 C2 1.424(3) . ?
C2 C3 1.355(3) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.343(3) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.511(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C20 1.403(3) . ?
C7 C8 1.404(3) . ?
C8 C9 1.429(3) . ?
C8 C13 1.440(3) . ?
C9 C10 1.347(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.407(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.345(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.437(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.406(3) . ?
C14 C15 1.400(3) . ?
C14 C21 1.515(3) . ?
C15 C20 1.435(3) . ?
C15 C16 1.436(3) . ?
C16 C17 1.349(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.397(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.348(3) . ?
C18 H18A 0.9300 . ?
C19 C20 1.431(3) . ?
C19 H19A 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.363(3) . ?
C22 H22A 0.9300 . ?
C23 C24 1.421(3) . ?
C23 H23A 0.9300 . ?
C24 C25 1.429(3) . ?
C25 C26 1.349(3) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C31 C32 1.412(3) . ?
C31 C35 1.422(3) . ?
C32 C33 1.349(3) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 C35 1.347(3) . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?
C36 C37 1.515(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C43 1.399(3) 2_656 ?
C37 C38 1.414(3) . ?
C38 C39 1.425(4) . ?
C38 C43 1.441(3) . ?
C39 C40 1.366(4) . ?
C39 H39A 0.9300 . ?
C40 C41 1.402(4) . ?
C40 H40A 0.9300 . ?
C41 C42 1.341(4) . ?
C41 H41A 0.9300 . ?
C42 C43 1.426(3) . ?
C42 H42A 0.9300 . ?
C50 C54 1.358(3) 2_565 ?
C50 C51 1.405(3) . ?
C51 C52 1.366(3) . ?
C51 H51A 0.9300 . ?
C52 C53 1.417(3) . ?
C52 H52A 0.9300 . ?
C53 C53 1.412(4) 2_565 ?
C53 C54 1.423(3) . ?
C54 H54A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O2 180.0 2_766 . ?
O2 Co1 O1 93.12(6) 2_766 . ?
O2 Co1 O1 86.88(6) . . ?
O2 Co1 O1 86.88(6) 2_766 2_766 ?
O2 Co1 O1 93.12(6) . 2_766 ?
O1 Co1 O1 180.0 . 2_766 ?
O2 Co1 O3 90.14(5) 2_766 2_666 ?
O2 Co1 O3 89.86(5) . 2_666 ?
O1 Co1 O3 90.06(5) . 2_666 ?
O1 Co1 O3 89.94(5) 2_766 2_666 ?
O2 Co1 O3 89.86(5) 2_766 1_655 ?
O2 Co1 O3 90.14(5) . 1_655 ?
O1 Co1 O3 89.94(5) . 1_655 ?
O1 Co1 O3 90.06(5) 2_766 1_655 ?
O3 Co1 O3 180.0 2_666 1_655 ?
O5 S1 O6 113.24(9) . . ?
O5 S1 O4 112.90(9) . . ?
O6 S1 O4 112.58(9) . . ?
O5 S1 C50 105.75(9) . . ?
O6 S1 C50 104.88(9) . . ?
O4 S1 C50 106.67(8) . . ?
C1 O1 Co1 126.37(13) . . ?
C31 O2 Co1 133.76(12) . . ?
C24 O3 Co1 128.55(12) . 1_455 ?
C3 N1 C4 118.36(17) . . ?
C3 N1 C6 120.65(16) . . ?
C4 N1 C6 120.93(16) . . ?
C22 N2 C26 118.64(17) . . ?
C22 N2 C21 121.77(17) . . ?
C26 N2 C21 119.54(17) . . ?
C34 N3 C33 117.94(17) . . ?
C34 N3 C36 121.24(17) . . ?
C33 N3 C36 120.73(16) . . ?
O1 C1 C5 121.77(19) . . ?
O1 C1 C2 123.81(19) . . ?
C5 C1 C2 114.40(18) . . ?
C3 C2 C1 121.06(19) . . ?
C3 C2 H2A 119.5 . . ?
C1 C2 H2A 119.5 . . ?
N1 C3 C2 122.41(18) . . ?
N1 C3 H3A 118.8 . . ?
C2 C3 H3A 118.8 . . ?
C5 C4 N1 122.52(19) . . ?
C5 C4 H4A 118.7 . . ?
N1 C4 H4A 118.7 . . ?
C4 C5 C1 121.20(19) . . ?
C4 C5 H5A 119.4 . . ?
C1 C5 H5A 119.4 . . ?
N1 C6 C7 112.29(15) . . ?
N1 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
N1 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
C20 C7 C8 120.33(18) . . ?
C20 C7 C6 120.07(19) . . ?
C8 C7 C6 119.60(18) . . ?
C7 C8 C9 122.0(2) . . ?
C7 C8 C13 119.88(17) . . ?
C9 C8 C13 118.1(2) . . ?
C10 C9 C8 122.0(3) . . ?
C10 C9 H9A 119.0 . . ?
C8 C9 H9A 119.0 . . ?
C9 C10 C11 120.1(2) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 H11A 119.7 . . ?
C10 C11 H11A 119.7 . . ?
C11 C12 C13 122.2(3) . . ?
C11 C12 H12A 118.9 . . ?
C13 C12 H12A 118.9 . . ?
C14 C13 C12 123.5(2) . . ?
C14 C13 C8 119.45(18) . . ?
C12 C13 C8 116.99(19) . . ?
C15 C14 C13 120.54(18) . . ?
C15 C14 C21 118.74(17) . . ?
C13 C14 C21 120.68(18) . . ?
C14 C15 C20 119.92(17) . . ?
C14 C15 C16 122.33(18) . . ?
C20 C15 C16 117.75(18) . . ?
C17 C16 C15 121.8(2) . . ?
C17 C16 H16A 119.1 . . ?
C15 C16 H16A 119.1 . . ?
C16 C17 C18 120.3(2) . . ?
C16 C17 H17A 119.8 . . ?
C18 C17 H17A 119.8 . . ?
C19 C18 C17 120.4(2) . . ?
C19 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C18 C19 C20 122.2(2) . . ?
C18 C19 H19A 118.9 . . ?
C20 C19 H19A 118.9 . . ?
C7 C20 C19 122.83(19) . . ?
C7 C20 C15 119.81(18) . . ?
C19 C20 C15 117.37(18) . . ?
N2 C21 C14 113.07(16) . . ?
N2 C21 H21A 109.0 . . ?
C14 C21 H21A 109.0 . . ?
N2 C21 H21B 109.0 . . ?
C14 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
N2 C22 C23 122.13(19) . . ?
N2 C22 H22A 118.9 . . ?
C23 C22 H22A 118.9 . . ?
C22 C23 C24 120.64(19) . . ?
C22 C23 H23A 119.7 . . ?
C24 C23 H23A 119.7 . . ?
O3 C24 C23 124.22(18) . . ?
O3 C24 C25 121.09(18) . . ?
C23 C24 C25 114.69(17) . . ?
C26 C25 C24 121.07(19) . . ?
C26 C25 H25A 119.5 . . ?
C24 C25 H25A 119.5 . . ?
C25 C26 N2 121.96(19) . . ?
C25 C26 H26A 119.0 . . ?
N2 C26 H26A 119.0 . . ?
O2 C31 C32 124.85(17) . . ?
O2 C31 C35 120.54(17) . . ?
C32 C31 C35 114.60(17) . . ?
C33 C32 C31 121.35(18) . . ?
C33 C32 H32A 119.3 . . ?
C31 C32 H32A 119.3 . . ?
C32 C33 N3 122.35(18) . . ?
C32 C33 H33A 118.8 . . ?
N3 C33 H33A 118.8 . . ?
C35 C34 N3 122.4(2) . . ?
C35 C34 H34A 118.8 . . ?
N3 C34 H34A 118.8 . . ?
C34 C35 C31 121.36(19) . . ?
C34 C35 H35A 119.3 . . ?
C31 C35 H35A 119.3 . . ?
N3 C36 C37 111.50(17) . . ?
N3 C36 H36A 109.3 . . ?
C37 C36 H36A 109.3 . . ?
N3 C36 H36B 109.3 . . ?
C37 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C43 C37 C38 120.92(19) 2_656 . ?
C43 C37 C36 118.6(2) 2_656 . ?
C38 C37 C36 120.5(2) . . ?
C37 C38 C39 123.1(2) . . ?
C37 C38 C43 119.2(2) . . ?
C39 C38 C43 117.7(2) . . ?
C40 C39 C38 121.8(2) . . ?
C40 C39 H39A 119.1 . . ?
C38 C39 H39A 119.1 . . ?
C39 C40 C41 119.3(3) . . ?
C39 C40 H40A 120.3 . . ?
C41 C40 H40A 120.3 . . ?
C42 C41 C40 121.7(3) . . ?
C42 C41 H41A 119.2 . . ?
C40 C41 H41A 119.2 . . ?
C41 C42 C43 121.3(3) . . ?
C41 C42 H42A 119.4 . . ?
C43 C42 H42A 119.4 . . ?
C37 C43 C42 122.0(2) 2_656 . ?
C37 C43 C38 119.8(2) 2_656 . ?
C42 C43 C38 118.2(2) . . ?
C54 C50 C51 120.59(17) 2_565 . ?
C54 C50 S1 119.49(15) 2_565 . ?
C51 C50 S1 119.88(15) . . ?
C52 C51 C50 120.2(2) . . ?
C52 C51 H51A 119.9 . . ?
C50 C51 H51A 119.9 . . ?
C51 C52 C53 120.6(2) . . ?
C51 C52 H52A 119.7 . . ?
C53 C52 H52A 119.7 . . ?
C53 C53 C52 119.2(2) 2_565 . ?
C53 C53 C54 118.6(2) 2_565 . ?
C52 C53 C54 122.22(18) . . ?
C50 C54 C53 120.78(19) 2_565 . ?
C50 C54 H54A 119.6 2_565 . ?
C53 C54 H54A 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 C5 118.92(19) . . . . ?
Co1 O1 C1 C2 -62.7(3) . . . . ?
O1 C1 C2 C3 -179.65(19) . . . . ?
C5 C1 C2 C3 -1.1(3) . . . . ?
C4 N1 C3 C2 2.2(3) . . . . ?
C6 N1 C3 C2 179.5(2) . . . . ?
C1 C2 C3 N1 -1.0(3) . . . . ?
C3 N1 C4 C5 -1.2(4) . . . . ?
C6 N1 C4 C5 -178.4(2) . . . . ?
N1 C4 C5 C1 -1.1(4) . . . . ?
O1 C1 C5 C4 -179.3(2) . . . . ?
C2 C1 C5 C4 2.1(3) . . . . ?
C3 N1 C6 C7 143.48(19) . . . . ?
C4 N1 C6 C7 -39.3(3) . . . . ?
N1 C6 C7 C20 99.1(2) . . . . ?
N1 C6 C7 C8 -80.1(2) . . . . ?
C20 C7 C8 C9 179.43(17) . . . . ?
C6 C7 C8 C9 -1.4(3) . . . . ?
C20 C7 C8 C13 -0.5(3) . . . . ?
C6 C7 C8 C13 178.68(16) . . . . ?
C7 C8 C9 C10 -179.5(2) . . . . ?
C13 C8 C9 C10 0.5(3) . . . . ?
C8 C9 C10 C11 -1.1(4) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
C10 C11 C12 C13 0.4(4) . . . . ?
C11 C12 C13 C14 177.8(2) . . . . ?
C11 C12 C13 C8 -1.0(3) . . . . ?
C7 C8 C13 C14 1.6(3) . . . . ?
C9 C8 C13 C14 -178.33(17) . . . . ?
C7 C8 C13 C12 -179.52(17) . . . . ?
C9 C8 C13 C12 0.5(3) . . . . ?
C12 C13 C14 C15 -179.18(18) . . . . ?
C8 C13 C14 C15 -0.4(3) . . . . ?
C12 C13 C14 C21 -1.8(3) . . . . ?
C8 C13 C14 C21 176.99(17) . . . . ?
C13 C14 C15 C20 -1.9(3) . . . . ?
C21 C14 C15 C20 -179.33(17) . . . . ?
C13 C14 C15 C16 178.02(18) . . . . ?
C21 C14 C15 C16 0.6(3) . . . . ?
C14 C15 C16 C17 178.0(2) . . . . ?
C20 C15 C16 C17 -2.0(3) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C16 C17 C18 C19 2.1(4) . . . . ?
C17 C18 C19 C20 -1.2(4) . . . . ?
C8 C7 C20 C19 178.51(18) . . . . ?
C6 C7 C20 C19 -0.7(3) . . . . ?
C8 C7 C20 C15 -1.8(3) . . . . ?
C6 C7 C20 C15 179.04(16) . . . . ?
C18 C19 C20 C7 178.4(2) . . . . ?
C18 C19 C20 C15 -1.3(3) . . . . ?
C14 C15 C20 C7 3.0(3) . . . . ?
C16 C15 C20 C7 -176.92(17) . . . . ?
C14 C15 C20 C19 -177.28(18) . . . . ?
C16 C15 C20 C19 2.8(3) . . . . ?
C22 N2 C21 C14 -41.1(3) . . . . ?
C26 N2 C21 C14 136.5(2) . . . . ?
C15 C14 C21 N2 -65.2(2) . . . . ?
C13 C14 C21 N2 117.4(2) . . . . ?
C26 N2 C22 C23 -5.2(3) . . . . ?
C21 N2 C22 C23 172.36(19) . . . . ?
N2 C22 C23 C24 -2.0(3) . . . . ?
Co1 O3 C24 C23 39.7(3) 1_455 . . . ?
Co1 O3 C24 C25 -139.98(16) 1_455 . . . ?
C22 C23 C24 O3 -170.71(19) . . . . ?
C22 C23 C24 C25 9.0(3) . . . . ?
O3 C24 C25 C26 170.4(2) . . . . ?
C23 C24 C25 C26 -9.3(3) . . . . ?
C24 C25 C26 N2 2.6(3) . . . . ?
C22 N2 C26 C25 4.9(3) . . . . ?
C21 N2 C26 C25 -172.7(2) . . . . ?
Co1 O2 C31 C32 17.2(3) . . . . ?
Co1 O2 C31 C35 -161.65(18) . . . . ?
O2 C31 C32 C33 -178.4(2) . . . . ?
C35 C31 C32 C33 0.6(3) . . . . ?
C31 C32 C33 N3 0.7(4) . . . . ?
C34 N3 C33 C32 -1.3(4) . . . . ?
C36 N3 C33 C32 175.5(2) . . . . ?
C33 N3 C34 C35 0.5(4) . . . . ?
C36 N3 C34 C35 -176.2(3) . . . . ?
N3 C34 C35 C31 0.9(5) . . . . ?
O2 C31 C35 C34 177.6(3) . . . . ?
C32 C31 C35 C34 -1.3(4) . . . . ?
C34 N3 C36 C37 -43.8(3) . . . . ?
C33 N3 C36 C37 139.6(2) . . . . ?
N3 C36 C37 C43 -76.0(2) . . . 2_656 ?
N3 C36 C37 C38 101.7(2) . . . . ?
C43 C37 C38 C39 179.94(19) 2_656 . . . ?
C36 C37 C38 C39 2.3(3) . . . . ?
C43 C37 C38 C43 0.2(3) 2_656 . . . ?
C36 C37 C38 C43 -177.46(17) . . . . ?
C37 C38 C39 C40 179.2(2) . . . . ?
C43 C38 C39 C40 -1.0(3) . . . . ?
C38 C39 C40 C41 1.0(4) . . . . ?
C39 C40 C41 C42 0.1(4) . . . . ?
C40 C41 C42 C43 -1.1(4) . . . . ?
C41 C42 C43 C37 -179.0(2) . . . 2_656 ?
C41 C42 C43 C38 1.0(3) . . . . ?
C37 C38 C43 C37 -0.2(3) . . . 2_656 ?
C39 C38 C43 C37 -179.95(18) . . . 2_656 ?
C37 C38 C43 C42 179.83(18) . . . . ?
C39 C38 C43 C42 0.1(3) . . . . ?
O5 S1 C50 C54 -155.23(16) . . . 2_565 ?
O6 S1 C50 C54 -35.29(18) . . . 2_565 ?
O4 S1 C50 C54 84.34(18) . . . 2_565 ?
O5 S1 C50 C51 22.61(19) . . . . ?
O6 S1 C50 C51 142.55(17) . . . . ?
O4 S1 C50 C51 -97.82(18) . . . . ?
C54 C50 C51 C52 0.9(3) 2_565 . . . ?
S1 C50 C51 C52 -176.96(18) . . . . ?
C50 C51 C52 C53 0.0(4) . . . . ?
C51 C52 C53 C53 -1.1(4) . . . 2_565 ?
C51 C52 C53 C54 -179.7(2) . . . . ?
C53 C53 C54 C50 0.5(4) 2_565 . . 2_565 ?
C52 C53 C54 C50 179.2(2) . . . 2_565 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C21 H21B O6 0.97 2.49 3.287(3) 139.7 2_565 yes
C26 H26A O4 0.93 2.52 3.261(2) 136.4 2_565 yes
C32 H32A O1 0.93 2.65 3.328(3) 130.8 2_766 yes
C32 H32A O3 0.93 2.65 3.117(2) 111.5 1_655 yes
C33 H33A O5 0.93 2.46 3.308(2) 152.2 1_655 yes
C36 H36A O5 0.97 2.58 3.487(3) 156.0 1_655 yes
C36 H36A O6 0.97 2.59 3.347(3) 135.1 1_655 yes

_refine_diff_density_max         0.526
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.054



####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1997059'
_audit_update_record             
;
2020-08-20 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT420_shelx               
;
PROBLEM: D-H Without Acceptor       O1W      --H1W1     .     Please Check 
RESPONSE: THe hydrogen positions were the best fit to the peaks observed 
in the difference Fourier
;
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         22 Note  
RESPONSE: The structure crystallized in P-1 with relatively large cell
constants. Consequently there are a larger than normal number of low angle 
reflections which cannot be collected as they are obscured by the 
beamstop.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
2(C69 H59 Co N6 O6), 2(C10 H6 O6 S2), 4(C4 H9 N O), 3(H2 O)
;
_chemical_formula_sum            'C166 H154 Co2 N14 O29 S4'
_chemical_formula_weight         3055.12

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.095(2)
_cell_length_b                   15.145(2)
_cell_length_c                   19.285(3)
_cell_angle_alpha                91.022(8)
_cell_angle_beta                 102.243(7)
_cell_angle_gamma                97.748(8)
_cell_volume                     3981.6(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9956
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      24.05

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             1598
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.336
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6909
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54741
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.910
_diffrn_reflns_theta_max         25.251
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             14289
_reflns_number_gt                8894
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 Structure factors included contributions from the .fab file.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0997P)²+0.4156P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14289
_refine_ls_number_parameters     999
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1773
_refine_ls_wR_factor_gt          0.1520
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.42008(3) 0.56601(2) 0.21488(2) 0.04151(16) Uani 1 1 d . . . . .
S1A S 0.31668(6) 0.85300(6) 0.54557(5) 0.0520(3) Uani 1 1 d . . . . .
O1A O 0.28949(18) 0.92051(16) 0.58926(14) 0.0654(7) Uani 1 1 d . . . . .
O2A O 0.3774(2) 0.79448(18) 0.58638(16) 0.0745(8) Uani 1 1 d . . . . .
O3A O 0.23410(18) 0.80453(17) 0.49591(15) 0.0679(7) Uani 1 1 d . . . . .
C1A C 0.3888(2) 0.9136(2) 0.49146(18) 0.0417(8) Uani 1 1 d . . . . .
C2A C 0.3567(2) 0.9062(2) 0.41923(19) 0.0462(8) Uani 1 1 d . . . . .
H2AA H 0.301740 0.865511 0.399357 0.055 Uiso 1 1 calc R U . . .
C3A C 0.4050(2) 0.9587(2) 0.37455(19) 0.0506(9) Uani 1 1 d . . . . .
H3AA H 0.381187 0.953166 0.325629 0.061 Uiso 1 1 calc R U . . .
C4A C 0.4863(2) 1.0177(2) 0.40239(18) 0.0430(8) Uani 1 1 d . . . . .
H4AA H 0.517244 1.052717 0.372272 0.052 Uiso 1 1 calc R U . . .
C5A C 0.5248(2) 1.02662(19) 0.47706(17) 0.0392(7) Uani 1 1 d . . . . .
S1B S 0.42020(6) 1.06612(6) 0.14826(5) 0.0511(2) Uani 1 1 d . . . . .
O1B O 0.4645(2) 1.15699(17) 0.14683(15) 0.0755(8) Uani 1 1 d . . . . .
O2B O 0.4440(2) 1.0282(2) 0.21679(14) 0.0865(9) Uani 1 1 d . . . . .
O3B O 0.31624(18) 1.05211(18) 0.11813(15) 0.0718(8) Uani 1 1 d . . . . .
C1B C 0.4709(2) 1.0010(2) 0.09047(18) 0.0426(8) Uani 1 1 d . . . . .
C2B C 0.4995(2) 0.9227(2) 0.11448(19) 0.0478(8) Uani 1 1 d . . . . .
H2BA H 0.493724 0.905902 0.159732 0.057 Uiso 1 1 calc R U . . .
C3B C 0.5377(2) 0.8669(2) 0.07144(19) 0.0511(9) Uani 1 1 d . . . . .
H3BA H 0.555653 0.813069 0.088403 0.061 Uiso 1 1 calc R U . . .
C4B C 0.5486(2) 0.8897(2) 0.00653(19) 0.0482(8) Uani 1 1 d . . . . .
H4BA H 0.574821 0.852024 -0.020637 0.058 Uiso 1 1 calc R U . . .
C5B C 0.5199(2) 0.97233(19) -0.02183(17) 0.0372(7) Uani 1 1 d . . . . .
O1 O 0.48123(15) 0.68065(13) 0.27648(13) 0.0505(6) Uani 1 1 d . . . . .
O2 O 1.28105(16) 0.61133(14) 0.20463(15) 0.0600(7) Uani 1 1 d . . . . .
O3 O 0.56018(15) 0.52883(13) 0.23028(14) 0.0539(6) Uani 1 1 d . . . . .
O4 O 1.35781(15) 0.45296(14) 0.14998(13) 0.0524(6) Uani 1 1 d . . . . .
O5 O 0.38565(18) 0.49609(15) 0.30118(15) 0.0634(7) Uani 1 1 d . . . . .
N1 N 0.68724(16) 0.89190(15) 0.26481(14) 0.0375(6) Uani 1 1 d . . . . .
N2 N 1.18254(18) 0.85062(17) 0.22196(17) 0.0523(8) Uani 1 1 d . . . . .
N3 N 0.66838(17) 0.29163(16) 0.24833(15) 0.0426(7) Uani 1 1 d . . . . .
N4 N 1.14736(17) 0.24743(15) 0.17104(15) 0.0430(7) Uani 1 1 d . . . . .
N5 N 0.2466(3) 0.5621(2) 0.4545(2) 0.0834(11) Uani 1 1 d . . . . .
C1 C 0.5484(2) 0.74405(19) 0.27445(17) 0.0386(7) Uani 1 1 d . . . . .
C2 C 0.5514(2) 0.8284(2) 0.30840(18) 0.0461(8) Uani 1 1 d . . . . .
H2A H 0.505546 0.835584 0.335617 0.055 Uiso 1 1 calc R U . . .
C3 C 0.6186(2) 0.8988(2) 0.30250(18) 0.0437(8) Uani 1 1 d . . . . .
H3A H 0.617181 0.953228 0.325083 0.052 Uiso 1 1 calc R U . . .
C4 C 0.6904(2) 0.81184(19) 0.23363(18) 0.0427(8) Uani 1 1 d . . . . .
H4A H 0.739108 0.806831 0.208531 0.051 Uiso 1 1 calc R U . . .
C5 C 0.6252(2) 0.73878(19) 0.23768(18) 0.0438(8) Uani 1 1 d . . . . .
H5A H 0.630565 0.684723 0.216251 0.053 Uiso 1 1 calc R U . . .
C6 C 0.7518(2) 0.97408(19) 0.25283(19) 0.0428(8) Uani 1 1 d . . . . .
H6A H 0.758509 1.016942 0.292158 0.051 Uiso 1 1 calc R U . . .
H6B H 0.720530 1.000303 0.209930 0.051 Uiso 1 1 calc R U . . .
C7 C 0.8533(2) 0.95736(18) 0.24585(19) 0.0402(8) Uani 1 1 d . . . . .
C8 C 0.8766(2) 0.95067(19) 0.17912(19) 0.0433(8) Uani 1 1 d . . . . .
C9 C 0.8047(3) 0.9504(2) 0.1140(2) 0.0587(10) Uani 1 1 d . . . . .
H9A H 0.740555 0.956939 0.115778 0.070 Uiso 1 1 calc R U . . .
C10 C 0.8286(3) 0.9409(3) 0.0501(2) 0.0753(12) Uani 1 1 d . . . . .
H10A H 0.780891 0.939755 0.008463 0.090 Uiso 1 1 calc R U . . .
C11 C 0.9255(4) 0.9328(3) 0.0471(3) 0.0793(13) Uani 1 1 d . . . . .
H11A H 0.941381 0.926722 0.003041 0.095 Uiso 1 1 calc R U . . .
C12 C 0.9957(3) 0.9335(2) 0.1059(3) 0.0630(11) Uani 1 1 d . . . . .
H12A H 1.059346 0.928859 0.101665 0.076 Uiso 1 1 calc R U . . .
C13 C 0.9755(2) 0.94129(19) 0.1748(2) 0.0466(9) Uani 1 1 d . . . . .
C14 C 1.0474(2) 0.93980(19) 0.2372(2) 0.0486(9) Uani 1 1 d . . . . .
C15 C 1.0217(2) 0.9391(2) 0.3038(2) 0.0487(9) Uani 1 1 d . . . . .
C16 C 1.0886(3) 0.9272(3) 0.3700(3) 0.0684(12) Uani 1 1 d . . . . .
H16A H 1.154040 0.924798 0.369620 0.082 Uiso 1 1 calc R U . . .
C17 C 1.0599(3) 0.9197(3) 0.4320(3) 0.0791(13) Uani 1 1 d . . . . .
H17A H 1.104875 0.909867 0.472976 0.095 Uiso 1 1 calc R U . . .
C18 C 0.9631(3) 0.9263(3) 0.4358(3) 0.0737(12) Uani 1 1 d . . . . .
H18A H 0.943814 0.920015 0.478841 0.088 Uiso 1 1 calc R U . . .
C19 C 0.8972(3) 0.9421(2) 0.3764(2) 0.0608(10) Uani 1 1 d . . . . .
H19A H 0.834154 0.949873 0.380129 0.073 Uiso 1 1 calc R U . . .
C20 C 0.9225(2) 0.94710(19) 0.30783(19) 0.0440(8) Uani 1 1 d . . . . .
C21 C 1.1550(2) 0.9414(2) 0.2331(2) 0.0624(11) Uani 1 1 d . . . . .
H21A H 1.168015 0.977928 0.194473 0.075 Uiso 1 1 calc R U . . .
H21B H 1.196367 0.969258 0.276859 0.075 Uiso 1 1 calc R U . . .
C22 C 1.2638(2) 0.8458(2) 0.19574(19) 0.0462(8) Uani 1 1 d . . . . .
H22A H 1.296999 0.897771 0.182302 0.055 Uiso 1 1 calc R U . . .
C23 C 1.2981(2) 0.7674(2) 0.1885(2) 0.0501(9) Uani 1 1 d . . . . .
H23A H 1.353609 0.766950 0.169748 0.060 Uiso 1 1 calc R U . . .
C24 C 1.2517(2) 0.6866(2) 0.2089(2) 0.0510(9) Uani 1 1 d . . . . .
C25 C 1.1669(3) 0.6957(2) 0.2365(3) 0.0867(16) Uani 1 1 d . . . . .
H25A H 1.131914 0.645278 0.250785 0.104 Uiso 1 1 calc R U . . .
C26 C 1.1366(3) 0.7758(2) 0.2425(3) 0.0860(16) Uani 1 1 d . . . . .
H26A H 1.081754 0.779004 0.261485 0.103 Uiso 1 1 calc R U . . .
C27 C 0.5939(2) 0.4551(2) 0.23925(18) 0.0443(8) Uani 1 1 d . . . . .
C28 C 0.6909(2) 0.4469(2) 0.2336(2) 0.0575(10) Uani 1 1 d . . . . .
H28A H 0.732468 0.497639 0.226774 0.069 Uiso 1 1 calc R U . . .
C29 C 0.7249(2) 0.3673(2) 0.2379(2) 0.0595(10) Uani 1 1 d . . . . .
H29A H 0.788886 0.364756 0.233493 0.071 Uiso 1 1 calc R U . . .
C30 C 0.5772(2) 0.2969(2) 0.25815(18) 0.0435(8) Uani 1 1 d . . . . .
H30A H 0.539036 0.245572 0.267945 0.052 Uiso 1 1 calc R U . . .
C31 C 0.5395(2) 0.3753(2) 0.25413(19) 0.0476(9) Uani 1 1 d . . . . .
H31A H 0.476460 0.376218 0.261348 0.057 Uiso 1 1 calc R U . . .
C32 C 0.7001(2) 0.2013(2) 0.2499(2) 0.0540(10) Uani 1 1 d . . . . .
H32A H 0.651665 0.161158 0.216395 0.065 Uiso 1 1 calc R U . . .
H32B H 0.702221 0.178857 0.296890 0.065 Uiso 1 1 calc R U . . .
C33 C 0.7995(2) 0.20058(19) 0.2319(2) 0.0428(8) Uani 1 1 d . . . . .
C34 C 0.8072(2) 0.18931(19) 0.1613(2) 0.0432(8) Uani 1 1 d . . . . .
C35 C 0.7235(3) 0.1809(2) 0.1023(2) 0.0626(11) Uani 1 1 d . . . . .
H35A H 0.661375 0.181629 0.111462 0.075 Uiso 1 1 calc R U . . .
C36 C 0.7326(3) 0.1719(3) 0.0347(3) 0.0776(12) Uani 1 1 d . . . . .
H36A H 0.677186 0.166413 -0.002032 0.093 Uiso 1 1 calc R U . . .
C37 C 0.8259(4) 0.1709(3) 0.0191(2) 0.0812(13) Uani 1 1 d . . . . .
H37A H 0.831749 0.166058 -0.027913 0.097 Uiso 1 1 calc R U . . .
C38 C 0.9065(3) 0.1769(2) 0.0721(2) 0.0625(10) Uani 1 1 d . . . . .
H38A H 0.967385 0.176277 0.060778 0.075 Uiso 1 1 calc R U . . .
C39 C 0.9012(2) 0.18428(19) 0.14473(19) 0.0425(8) Uani 1 1 d . . . . .
C40 C 0.9848(2) 0.18675(19) 0.20056(19) 0.0415(8) Uani 1 1 d . . . . .
C41 C 0.9774(2) 0.2022(2) 0.27046(19) 0.0443(8) Uani 1 1 d . . . . .
C42 C 1.0610(3) 0.2115(3) 0.3290(2) 0.0693(11) Uani 1 1 d . . . . .
H42A H 1.122202 0.205040 0.320473 0.083 Uiso 1 1 calc R U . . .
C43 C 1.0526(4) 0.2298(3) 0.3972(3) 0.0926(15) Uani 1 1 d . . . . .
H43A H 1.107891 0.237263 0.434159 0.111 Uiso 1 1 calc R U . . .
C44 C 0.9607(4) 0.2370(3) 0.4107(3) 0.0834(13) Uani 1 1 d . . . . .
H44A H 0.955444 0.248433 0.457194 0.100 Uiso 1 1 calc R U . . .
C45 C 0.8797(3) 0.2281(2) 0.3588(2) 0.0633(10) Uani 1 1 d . . . . .
H45A H 0.819566 0.233201 0.369998 0.076 Uiso 1 1 calc R U . . .
C46 C 0.8841(2) 0.2109(2) 0.28700(19) 0.0448(8) Uani 1 1 d . . . . .
C47 C 1.0811(2) 0.1681(2) 0.1855(2) 0.0495(9) Uani 1 1 d . . . . .
H47A H 1.115566 0.139337 0.225920 0.059 Uiso 1 1 calc R U . . .
H47B H 1.067477 0.126121 0.144854 0.059 Uiso 1 1 calc R U . . .
C48 C 1.1378(2) 0.3323(2) 0.1870(2) 0.0541(10) Uani 1 1 d . . . . .
H48A H 1.082553 0.343283 0.203050 0.065 Uiso 1 1 calc R U . . .
C49 C 1.2056(2) 0.4020(2) 0.1806(2) 0.0597(11) Uani 1 1 d . . . . .
H49A H 1.196174 0.459380 0.192759 0.072 Uiso 1 1 calc R U . . .
C50 C 1.2906(2) 0.3895(2) 0.15560(19) 0.0452(8) Uani 1 1 d . . . . .
C51 C 1.2973(2) 0.2998(2) 0.1381(2) 0.0533(9) Uani 1 1 d . . . . .
H51A H 1.350430 0.286762 0.120246 0.064 Uiso 1 1 calc R U . . .
C52 C 1.2284(2) 0.2331(2) 0.1469(2) 0.0509(9) Uani 1 1 d . . . . .
H52A H 1.236366 0.174787 0.136113 0.061 Uiso 1 1 calc R U . . .
C53 C 0.3405(3) 0.5170(3) 0.3467(3) 0.0732(12) Uani 1 1 d . . . . .
C54 C 0.3484(4) 0.6060(3) 0.3767(3) 0.0936(16) Uani 1 1 d . . . . .
H54A H 0.386115 0.651893 0.359179 0.112 Uiso 1 1 calc R U . . .
C55 C 0.3049(3) 0.6254(3) 0.4278(3) 0.0859(15) Uani 1 1 d . . . . .
H55A H 0.314288 0.683916 0.446071 0.103 Uiso 1 1 calc R U . . .
C56 C 0.2341(4) 0.4769(3) 0.4279(3) 0.0930(16) Uani 1 1 d . . . . .
H56A H 0.194378 0.433139 0.445895 0.112 Uiso 1 1 calc R U . . .
C57 C 0.2771(3) 0.4548(3) 0.3770(3) 0.0833(14) Uani 1 1 d . . . . .
H57A H 0.265501 0.395641 0.359951 0.100 Uiso 1 1 calc R U . . .
C58 C 0.2026(3) 0.5867(3) 0.5164(3) 0.0908(15) Uani 1 1 d . . . . .
H58A H 0.241961 0.569479 0.560297 0.109 Uiso 1 1 calc R U . . .
H58B H 0.203487 0.650823 0.519502 0.109 Uiso 1 1 calc R U . . .
C59 C 0.0989(4) 0.5410(3) 0.5073(3) 0.0770(13) Uani 1 1 d . . . . .
C60 C 0.0783(3) 0.4649(3) 0.5466(3) 0.0769(13) Uani 1 1 d . . . . .
C61 C 0.1542(4) 0.4249(4) 0.5911(3) 0.0969(15) Uani 1 1 d . . . . .
H61A H 0.219286 0.450332 0.596296 0.116 Uiso 1 1 calc R U . . .
C62 C 0.1320(4) 0.3501(4) 0.6257(3) 0.1064(17) Uani 1 1 d . . . . .
H62A H 0.182520 0.323695 0.652620 0.128 Uiso 1 1 calc R U . . .
C63 C 0.0350(5) 0.3121(4) 0.6216(3) 0.1027(17) Uani 1 1 d . . . . .
H63A H 0.021448 0.262751 0.647667 0.123 Uiso 1 1 calc R U . . .
C64 C -0.0397(4) 0.3471(3) 0.5796(3) 0.0865(14) Uani 1 1 d . . . . .
H64A H -0.104018 0.321040 0.577065 0.104 Uiso 1 1 calc R U . . .
C65 C -0.0210(4) 0.4230(3) 0.5393(3) 0.0756(12) Uani 1 1 d . . . . .
O1T O 0.45366(17) 0.62803(16) 0.12186(14) 0.0594(6) Uani 1 1 d D . . . .
N1T N 0.4766(3) 0.6189(2) 0.01105(17) 0.0800(10) Uani 1 1 d D . . . .
C1T C 0.4178(3) 0.6157(2) 0.0574(2) 0.0632(10) Uani 1 1 d D . . . .
C2T C 0.3094(3) 0.5985(3) 0.0307(2) 0.0890(14) Uani 1 1 d D . . . .
H2TA H 0.277727 0.596052 0.070137 0.134 Uiso 1 1 calc R U . . .
H2TB H 0.291985 0.542663 0.003583 0.134 Uiso 1 1 calc R U . . .
H2TC H 0.288784 0.645643 0.001012 0.134 Uiso 1 1 calc R U . . .
C3T C 0.4412(4) 0.6155(4) -0.0667(2) 0.1159(19) Uani 1 1 d D . . . .
H3TA H 0.371836 0.595949 -0.078386 0.174 Uiso 1 1 calc R U . . .
H3TB H 0.474094 0.574530 -0.088179 0.174 Uiso 1 1 calc R U . . .
H3TC H 0.454785 0.673839 -0.084072 0.174 Uiso 1 1 calc R U . . .
C4T C 0.5833(3) 0.6305(3) 0.0377(3) 0.0943(15) Uani 1 1 d D . . . .
H4TA H 0.597946 0.611576 0.085575 0.141 Uiso 1 1 calc R U . . .
H4TB H 0.609608 0.692233 0.036765 0.141 Uiso 1 1 calc R U . . .
H4TC H 0.612262 0.595242 0.008179 0.141 Uiso 1 1 calc R U . . .
O1S O 0.2452(2) 0.1093(2) 0.3452(2) 0.1020(11) Uani 1 1 d D . . . .
N1S N 0.3327(3) 0.1779(3) 0.4470(2) 0.0930(12) Uani 1 1 d D . . . .
C1S C 0.3146(3) 0.1647(3) 0.3764(2) 0.0839(14) Uani 1 1 d D . . . .
C2S C 0.3795(3) 0.2168(3) 0.3355(3) 0.1028(17) Uani 1 1 d D . . . .
H2SA H 0.377745 0.184134 0.292009 0.154 Uiso 1 1 calc R U . . .
H2SB H 0.445512 0.226587 0.363207 0.154 Uiso 1 1 calc R U . . .
H2SC H 0.357193 0.273160 0.324932 0.154 Uiso 1 1 calc R U . . .
C3S C 0.4161(4) 0.2400(4) 0.4879(3) 0.121(2) Uani 1 1 d D . . . .
H3SA H 0.441600 0.280557 0.456419 0.182 Uiso 1 1 calc R U . . .
H3SB H 0.466480 0.206895 0.510776 0.182 Uiso 1 1 calc R U . . .
H3SC H 0.394497 0.273022 0.523161 0.182 Uiso 1 1 calc R U . . .
C4S C 0.2724(4) 0.1230(3) 0.4880(3) 0.1084(18) Uani 1 1 d D . . . .
H4SA H 0.220859 0.085166 0.456059 0.163 Uiso 1 1 calc R U . . .
H4SB H 0.244393 0.161086 0.516055 0.163 Uiso 1 1 calc R U . . .
H4SC H 0.312561 0.086974 0.518696 0.163 Uiso 1 1 calc R U . . .
O1W O 0.9543(4) 0.4173(3) 0.2270(4) 0.078(3) Uani 0.530(8) 1 d D . P A 1
H1W1 H 0.942704 0.460434 0.200770 0.117 Uiso 0.530(8) 1 d DR U P A 1
H1W2 H 1.000971 0.440191 0.257908 0.117 Uiso 0.530(8) 1 d DR U P A 1
O1WA O -0.0037(6) 0.4538(6) 0.2983(5) 0.136(4) Uani 0.470(8) 1 d D . P A 2
H1W3 H -0.019120 0.503120 0.309255 0.204 Uiso 0.470(8) 1 d DR U P A 2
H1W4 H 0.054843 0.459696 0.318870 0.204 Uiso 0.470(8) 1 d DR U P A 2
O2W O 0.6056(9) 0.5581(9) 0.3996(6) 0.106(6) Uani 0.314(12) 1 d D U P B 1
H2W1 H 0.625611 0.514209 0.419117 0.159 Uiso 0.314(12) 1 d DR U P B 1
H2W2 H 0.545599 0.547653 0.398180 0.159 Uiso 0.314(12) 1 d DR U P B 1
O2WA O 0.5636(16) 0.4991(17) 0.4227(12) 0.112(10) Uani 0.186(12) 1 d D U P B 2
H2W3 H 0.581648 0.551448 0.414258 0.167 Uiso 0.186(12) 1 d DR U P B 2
H2W4 H 0.584054 0.492804 0.467058 0.167 Uiso 0.186(12) 1 d DR U P B 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 O1 2.063(2) . ?
Co1 O4 2.079(2) 1_455 ?
Co1 O3 2.089(2) . ?
Co1 O5 2.096(3) . ?
Co1 O2 2.134(2) 1_455 ?
Co1 O1T 2.151(3) . ?
S1A O2A 1.443(3) . ?
S1A O3A 1.443(3) . ?
S1A O1A 1.454(2) . ?
S1A C1A 1.789(3) . ?
C1A C2A 1.368(5) . ?
C1A C5A 1.428(4) 2_676 ?
C2A C3A 1.401(5) . ?
C2A H2AA 0.9300 . ?
C3A C4A 1.359(4) . ?
C3A H3AA 0.9300 . ?
C4A C5A 1.424(5) . ?
C4A H4AA 0.9300 . ?
C5A C5A 1.435(6) 2_676 ?
S1B O1B 1.436(3) . ?
S1B O3B 1.442(3) . ?
S1B O2B 1.443(3) . ?
S1B C1B 1.793(3) . ?
C1B C2B 1.361(4) . ?
C1B C5B 1.418(5) 2_675 ?
C2B C3B 1.407(5) . ?
C2B H2BA 0.9300 . ?
C3B C4B 1.339(5) . ?
C3B H3BA 0.9300 . ?
C4B C5B 1.448(4) . ?
C4B H4BA 0.9300 . ?
C5B C5B 1.424(6) 2_675 ?
O1 C1 1.262(3) . ?
O2 C24 1.272(4) . ?
O3 C27 1.272(4) . ?
O4 C50 1.278(4) . ?
O5 C53 1.248(5) . ?
N1 C3 1.342(4) . ?
N1 C4 1.354(3) . ?
N1 C6 1.491(4) . ?
N2 C26 1.337(4) . ?
N2 C22 1.357(4) . ?
N2 C21 1.502(4) . ?
N3 C29 1.349(4) . ?
N3 C30 1.351(4) . ?
N3 C32 1.494(4) . ?
N4 C48 1.347(4) . ?
N4 C52 1.363(4) . ?
N4 C47 1.488(4) . ?
N5 C56 1.354(5) . ?
N5 C55 1.358(5) . ?
N5 C58 1.520(5) . ?
C1 C2 1.417(4) . ?
C1 C5 1.424(4) . ?
C2 C3 1.350(4) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.355(4) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.519(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C20 1.399(5) . ?
C7 C8 1.399(5) . ?
C8 C9 1.436(5) . ?
C8 C13 1.440(4) . ?
C9 C10 1.355(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.401(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.336(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.422(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.401(5) . ?
C14 C15 1.408(5) . ?
C14 C21 1.532(4) . ?
C15 C20 1.438(4) . ?
C15 C16 1.447(6) . ?
C16 C17 1.344(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.397(6) . ?
C17 H17A 0.9300 . ?
C18 C19 1.360(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.441(5) . ?
C19 H19A 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.356(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.411(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.428(5) . ?
C25 C26 1.350(5) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C31 1.410(4) . ?
C27 C28 1.416(4) . ?
C28 C29 1.353(4) . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9300 . ?
C30 C31 1.361(4) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 C33 1.515(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.397(5) . ?
C33 C46 1.407(5) . ?
C34 C39 1.439(4) . ?
C34 C35 1.444(5) . ?
C35 C36 1.344(6) . ?
C35 H35A 0.9300 . ?
C36 C37 1.411(6) . ?
C36 H36A 0.9300 . ?
C37 C38 1.350(6) . ?
C37 H37A 0.9300 . ?
C38 C39 1.422(5) . ?
C38 H38A 0.9300 . ?
C39 C40 1.413(5) . ?
C40 C41 1.392(5) . ?
C40 C47 1.508(4) . ?
C41 C42 1.438(5) . ?
C41 C46 1.440(4) . ?
C42 C43 1.371(6) . ?
C42 H42A 0.9300 . ?
C43 C44 1.392(7) . ?
C43 H43A 0.9300 . ?
C44 C45 1.339(6) . ?
C44 H44A 0.9300 . ?
C45 C46 1.421(5) . ?
C45 H45A 0.9300 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.351(4) . ?
C48 H48A 0.9300 . ?
C49 C50 1.417(4) . ?
C49 H49A 0.9300 . ?
C50 C51 1.414(4) . ?
C51 C52 1.343(4) . ?
C51 H51A 0.9300 . ?
C52 H52A 0.9300 . ?
C53 C57 1.429(6) . ?
C53 C54 1.438(6) . ?
C54 C55 1.314(6) . ?
C54 H54A 0.9300 . ?
C55 H55A 0.9300 . ?
C56 C57 1.317(6) . ?
C56 H56A 0.9300 . ?
C57 H57A 0.9300 . ?
C58 C59 1.503(6) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.422(6) . ?
C59 C65 1.438(7) 2_566 ?
C60 C61 1.432(7) . ?
C60 C65 1.434(6) . ?
C61 C62 1.358(7) . ?
C61 H61A 0.9300 . ?
C62 C63 1.395(7) . ?
C62 H62A 0.9300 . ?
C63 C64 1.360(7) . ?
C63 H63A 0.9300 . ?
C64 C65 1.425(6) . ?
C64 H64A 0.9300 . ?
O1T C1T 1.239(4) . ?
N1T C1T 1.339(4) . ?
N1T C4T 1.469(4) . ?
N1T C3T 1.473(4) . ?
C1T C2T 1.490(5) . ?
C2T H2TA 0.9600 . ?
C2T H2TB 0.9600 . ?
C2T H2TC 0.9600 . ?
C3T H3TA 0.9600 . ?
C3T H3TB 0.9600 . ?
C3T H3TC 0.9600 . ?
C4T H4TA 0.9600 . ?
C4T H4TB 0.9600 . ?
C4T H4TC 0.9600 . ?
O1S C1S 1.238(4) . ?
N1S C1S 1.337(4) . ?
N1S C4S 1.468(4) . ?
N1S C3S 1.473(4) . ?
C1S C2S 1.488(5) . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C3S H3SA 0.9600 . ?
C3S H3SB 0.9600 . ?
C3S H3SC 0.9600 . ?
C4S H4SA 0.9600 . ?
C4S H4SB 0.9600 . ?
C4S H4SC 0.9600 . ?
O1W H1W1 0.8456 . ?
O1W H1W2 0.8203 . ?
O1WA H1W3 0.8417 . ?
O1WA H1W4 0.8284 . ?
O2W H2W1 0.8227 . ?
O2W H2W2 0.8328 . ?
O2WA H2W3 0.8285 . ?
O2WA H2W4 0.8543 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O4 178.17(10) . 1_455 ?
O1 Co1 O3 88.25(8) . . ?
O4 Co1 O3 92.32(8) 1_455 . ?
O1 Co1 O5 93.37(10) . . ?
O4 Co1 O5 88.34(10) 1_455 . ?
O3 Co1 O5 93.50(10) . . ?
O1 Co1 O2 87.82(8) . 1_455 ?
O4 Co1 O2 91.63(9) 1_455 1_455 ?
O3 Co1 O2 176.01(9) . 1_455 ?
O5 Co1 O2 86.06(10) . 1_455 ?
O1 Co1 O1T 90.88(9) . . ?
O4 Co1 O1T 87.43(9) 1_455 . ?
O3 Co1 O1T 85.44(10) . . ?
O5 Co1 O1T 175.59(9) . . ?
O2 Co1 O1T 95.30(10) 1_455 . ?
O2A S1A O3A 112.31(17) . . ?
O2A S1A O1A 113.16(17) . . ?
O3A S1A O1A 113.31(15) . . ?
O2A S1A C1A 107.09(15) . . ?
O3A S1A C1A 104.88(16) . . ?
O1A S1A C1A 105.26(14) . . ?
C2A C1A C5A 120.2(3) . 2_676 ?
C2A C1A S1A 118.9(2) . . ?
C5A C1A S1A 120.7(3) 2_676 . ?
C1A C2A C3A 121.4(3) . . ?
C1A C2A H2AA 119.3 . . ?
C3A C2A H2AA 119.3 . . ?
C4A C3A C2A 120.3(3) . . ?
C4A C3A H3AA 119.9 . . ?
C2A C3A H3AA 119.9 . . ?
C3A C4A C5A 120.9(3) . . ?
C3A C4A H4AA 119.5 . . ?
C5A C4A H4AA 119.5 . . ?
C4A C5A C1A 122.8(3) . 2_676 ?
C4A C5A C5A 118.9(3) . 2_676 ?
C1A C5A C5A 118.3(4) 2_676 2_676 ?
O1B S1B O3B 113.28(17) . . ?
O1B S1B O2B 113.87(18) . . ?
O3B S1B O2B 112.31(19) . . ?
O1B S1B C1B 106.99(15) . . ?
O3B S1B C1B 104.27(14) . . ?
O2B S1B C1B 105.14(17) . . ?
C2B C1B C5B 120.3(3) . 2_675 ?
C2B C1B S1B 117.3(3) . . ?
C5B C1B S1B 122.4(2) 2_675 . ?
C1B C2B C3B 120.6(3) . . ?
C1B C2B H2BA 119.7 . . ?
C3B C2B H2BA 119.7 . . ?
C4B C3B C2B 121.3(3) . . ?
C4B C3B H3BA 119.4 . . ?
C2B C3B H3BA 119.4 . . ?
C3B C4B C5B 120.7(3) . . ?
C3B C4B H4BA 119.6 . . ?
C5B C4B H4BA 119.6 . . ?
C1B C5B C5B 119.7(4) 2_675 2_675 ?
C1B C5B C4B 122.8(3) 2_675 . ?
C5B C5B C4B 117.5(4) 2_675 . ?
C1 O1 Co1 135.4(2) . . ?
C24 O2 Co1 135.6(2) . 1_655 ?
C27 O3 Co1 134.39(19) . . ?
C50 O4 Co1 131.5(2) . 1_655 ?
C53 O5 Co1 130.2(2) . . ?
C3 N1 C4 118.9(2) . . ?
C3 N1 C6 119.1(2) . . ?
C4 N1 C6 121.7(2) . . ?
C26 N2 C22 118.5(3) . . ?
C26 N2 C21 123.4(3) . . ?
C22 N2 C21 117.8(3) . . ?
C29 N3 C30 118.5(3) . . ?
C29 N3 C32 124.2(2) . . ?
C30 N3 C32 117.3(2) . . ?
C48 N4 C52 117.7(3) . . ?
C48 N4 C47 124.1(2) . . ?
C52 N4 C47 117.8(2) . . ?
C56 N5 C55 118.8(4) . . ?
C56 N5 C58 121.5(4) . . ?
C55 N5 C58 119.6(3) . . ?
O1 C1 C2 121.4(3) . . ?
O1 C1 C5 124.2(3) . . ?
C2 C1 C5 114.4(3) . . ?
C3 C2 C1 122.1(3) . . ?
C3 C2 H2A 118.9 . . ?
C1 C2 H2A 118.9 . . ?
N1 C3 C2 121.5(3) . . ?
N1 C3 H3A 119.3 . . ?
C2 C3 H3A 119.3 . . ?
N1 C4 C5 122.4(3) . . ?
N1 C4 H4A 118.8 . . ?
C5 C4 H4A 118.8 . . ?
C4 C5 C1 120.6(3) . . ?
C4 C5 H5A 119.7 . . ?
C1 C5 H5A 119.7 . . ?
N1 C6 C7 113.6(2) . . ?
N1 C6 H6A 108.8 . . ?
C7 C6 H6A 108.8 . . ?
N1 C6 H6B 108.8 . . ?
C7 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C20 C7 C8 120.7(3) . . ?
C20 C7 C6 118.3(3) . . ?
C8 C7 C6 121.0(3) . . ?
C7 C8 C9 122.4(3) . . ?
C7 C8 C13 119.4(3) . . ?
C9 C8 C13 118.2(3) . . ?
C10 C9 C8 121.2(4) . . ?
C10 C9 H9A 119.4 . . ?
C8 C9 H9A 119.4 . . ?
C9 C10 C11 119.7(4) . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 H10A 120.2 . . ?
C12 C11 C10 121.8(4) . . ?
C12 C11 H11A 119.1 . . ?
C10 C11 H11A 119.1 . . ?
C11 C12 C13 121.7(4) . . ?
C11 C12 H12A 119.2 . . ?
C13 C12 H12A 119.2 . . ?
C14 C13 C12 122.7(3) . . ?
C14 C13 C8 119.8(3) . . ?
C12 C13 C8 117.5(3) . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 C21 120.0(3) . . ?
C15 C14 C21 119.6(3) . . ?
C14 C15 C20 119.4(3) . . ?
C14 C15 C16 124.0(3) . . ?
C20 C15 C16 116.6(3) . . ?
C17 C16 C15 122.6(4) . . ?
C17 C16 H16A 118.7 . . ?
C15 C16 H16A 118.7 . . ?
C16 C17 C18 120.8(4) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C18 C19 C20 121.8(4) . . ?
C18 C19 H19A 119.1 . . ?
C20 C19 H19A 119.1 . . ?
C7 C20 C15 119.8(3) . . ?
C7 C20 C19 122.1(3) . . ?
C15 C20 C19 118.1(3) . . ?
N2 C21 C14 113.7(2) . . ?
N2 C21 H21A 108.8 . . ?
C14 C21 H21A 108.8 . . ?
N2 C21 H21B 108.8 . . ?
C14 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 N2 121.9(3) . . ?
C23 C22 H22A 119.0 . . ?
N2 C22 H22A 119.0 . . ?
C22 C23 C24 121.6(3) . . ?
C22 C23 H23A 119.2 . . ?
C24 C23 H23A 119.2 . . ?
O2 C24 C23 124.6(3) . . ?
O2 C24 C25 121.3(3) . . ?
C23 C24 C25 114.1(3) . . ?
C26 C25 C24 121.4(3) . . ?
C26 C25 H25A 119.3 . . ?
C24 C25 H25A 119.3 . . ?
N2 C26 C25 122.4(3) . . ?
N2 C26 H26A 118.8 . . ?
C25 C26 H26A 118.8 . . ?
O3 C27 C31 124.1(3) . . ?
O3 C27 C28 121.6(3) . . ?
C31 C27 C28 114.3(3) . . ?
C29 C28 C27 121.8(3) . . ?
C29 C28 H28A 119.1 . . ?
C27 C28 H28A 119.1 . . ?
N3 C29 C28 121.8(3) . . ?
N3 C29 H29A 119.1 . . ?
C28 C29 H29A 119.1 . . ?
N3 C30 C31 121.9(3) . . ?
N3 C30 H30A 119.1 . . ?
C31 C30 H30A 119.1 . . ?
C30 C31 C27 121.5(3) . . ?
C30 C31 H31A 119.3 . . ?
C27 C31 H31A 119.3 . . ?
N3 C32 C33 113.6(2) . . ?
N3 C32 H32A 108.8 . . ?
C33 C32 H32A 108.8 . . ?
N3 C32 H32B 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C34 C33 C46 120.4(3) . . ?
C34 C33 C32 120.3(3) . . ?
C46 C33 C32 119.3(3) . . ?
C33 C34 C39 120.1(3) . . ?
C33 C34 C35 122.9(3) . . ?
C39 C34 C35 117.0(3) . . ?
C36 C35 C34 122.0(4) . . ?
C36 C35 H35A 119.0 . . ?
C34 C35 H35A 119.0 . . ?
C35 C36 C37 120.4(4) . . ?
C35 C36 H36A 119.8 . . ?
C37 C36 H36A 119.8 . . ?
C38 C37 C36 120.3(4) . . ?
C38 C37 H37A 119.9 . . ?
C36 C37 H37A 119.9 . . ?
C37 C38 C39 121.9(4) . . ?
C37 C38 H38A 119.0 . . ?
C39 C38 H38A 119.0 . . ?
C40 C39 C38 122.2(3) . . ?
C40 C39 C34 119.4(3) . . ?
C38 C39 C34 118.4(3) . . ?
C41 C40 C39 120.0(3) . . ?
C41 C40 C47 119.4(3) . . ?
C39 C40 C47 120.5(3) . . ?
C40 C41 C42 122.6(3) . . ?
C40 C41 C46 120.6(3) . . ?
C42 C41 C46 116.8(3) . . ?
C43 C42 C41 121.7(4) . . ?
C43 C42 H42A 119.2 . . ?
C41 C42 H42A 119.2 . . ?
C42 C43 C44 119.4(4) . . ?
C42 C43 H43A 120.3 . . ?
C44 C43 H43A 120.3 . . ?
C45 C44 C43 122.0(4) . . ?
C45 C44 H44A 119.0 . . ?
C43 C44 H44A 119.0 . . ?
C44 C45 C46 121.1(4) . . ?
C44 C45 H45A 119.5 . . ?
C46 C45 H45A 119.5 . . ?
C33 C46 C45 121.8(3) . . ?
C33 C46 C41 119.2(3) . . ?
C45 C46 C41 119.0(3) . . ?
N4 C47 C40 115.5(2) . . ?
N4 C47 H47A 108.4 . . ?
C40 C47 H47A 108.4 . . ?
N4 C47 H47B 108.4 . . ?
C40 C47 H47B 108.4 . . ?
H47A C47 H47B 107.5 . . ?
N4 C48 C49 122.4(3) . . ?
N4 C48 H48A 118.8 . . ?
C49 C48 H48A 118.8 . . ?
C48 C49 C50 121.4(3) . . ?
C48 C49 H49A 119.3 . . ?
C50 C49 H49A 119.3 . . ?
O4 C50 C51 121.5(3) . . ?
O4 C50 C49 123.8(3) . . ?
C51 C50 C49 114.7(3) . . ?
C52 C51 C50 121.2(3) . . ?
C52 C51 H51A 119.4 . . ?
C50 C51 H51A 119.4 . . ?
C51 C52 N4 122.6(3) . . ?
C51 C52 H52A 118.7 . . ?
N4 C52 H52A 118.7 . . ?
O5 C53 C57 124.0(4) . . ?
O5 C53 C54 124.1(4) . . ?
C57 C53 C54 111.8(4) . . ?
C55 C54 C53 123.0(4) . . ?
C55 C54 H54A 118.5 . . ?
C53 C54 H54A 118.5 . . ?
C54 C55 N5 121.6(4) . . ?
C54 C55 H55A 119.2 . . ?
N5 C55 H55A 119.2 . . ?
C57 C56 N5 121.4(4) . . ?
C57 C56 H56A 119.3 . . ?
N5 C56 H56A 119.3 . . ?
C56 C57 C53 123.4(4) . . ?
C56 C57 H57A 118.3 . . ?
C53 C57 H57A 118.3 . . ?
C59 C58 N5 111.0(4) . . ?
C59 C58 H58A 109.4 . . ?
N5 C58 H58A 109.4 . . ?
C59 C58 H58B 109.4 . . ?
N5 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
C60 C59 C65 120.7(4) . 2_566 ?
C60 C59 C58 119.9(5) . . ?
C65 C59 C58 119.4(4) 2_566 . ?
C59 C60 C61 122.3(5) . . ?
C59 C60 C65 119.7(5) . . ?
C61 C60 C65 117.9(5) . . ?
C62 C61 C60 120.6(5) . . ?
C62 C61 H61A 119.7 . . ?
C60 C61 H61A 119.7 . . ?
C61 C62 C63 121.4(6) . . ?
C61 C62 H62A 119.3 . . ?
C63 C62 H62A 119.3 . . ?
C64 C63 C62 120.2(5) . . ?
C64 C63 H63A 119.9 . . ?
C62 C63 H63A 119.9 . . ?
C63 C64 C65 121.1(5) . . ?
C63 C64 H64A 119.4 . . ?
C65 C64 H64A 119.4 . . ?
C64 C65 C60 118.6(5) . . ?
C64 C65 C59 121.8(4) . 2_566 ?
C60 C65 C59 119.6(4) . 2_566 ?
C1T O1T Co1 133.6(2) . . ?
C1T N1T C4T 119.4(3) . . ?
C1T N1T C3T 124.0(4) . . ?
C4T N1T C3T 116.6(3) . . ?
O1T C1T N1T 119.9(3) . . ?
O1T C1T C2T 120.7(3) . . ?
N1T C1T C2T 119.4(4) . . ?
C1T C2T H2TA 109.5 . . ?
C1T C2T H2TB 109.5 . . ?
H2TA C2T H2TB 109.5 . . ?
C1T C2T H2TC 109.5 . . ?
H2TA C2T H2TC 109.5 . . ?
H2TB C2T H2TC 109.5 . . ?
N1T C3T H3TA 109.5 . . ?
N1T C3T H3TB 109.5 . . ?
H3TA C3T H3TB 109.5 . . ?
N1T C3T H3TC 109.5 . . ?
H3TA C3T H3TC 109.5 . . ?
H3TB C3T H3TC 109.5 . . ?
N1T C4T H4TA 109.5 . . ?
N1T C4T H4TB 109.5 . . ?
H4TA C4T H4TB 109.5 . . ?
N1T C4T H4TC 109.5 . . ?
H4TA C4T H4TC 109.5 . . ?
H4TB C4T H4TC 109.5 . . ?
C1S N1S C4S 119.4(4) . . ?
C1S N1S C3S 123.6(4) . . ?
C4S N1S C3S 116.8(4) . . ?
O1S C1S N1S 120.6(4) . . ?
O1S C1S C2S 120.1(4) . . ?
N1S C1S C2S 119.3(4) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N1S C3S H3SA 109.5 . . ?
N1S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
N1S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
N1S C4S H4SA 109.5 . . ?
N1S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
N1S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
H1W1 O1W H1W2 102.1 . . ?
H1W3 O1WA H1W4 101.0 . . ?
H2W1 O2W H2W2 102.2 . . ?
H2W3 O2WA H2W4 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2A S1A C1A C2A 120.5(3) . . . . ?
O3A S1A C1A C2A 0.9(3) . . . . ?
O1A S1A C1A C2A -118.8(3) . . . . ?
O2A S1A C1A C5A -63.6(3) . . . 2_676 ?
O3A S1A C1A C5A 176.8(2) . . . 2_676 ?
O1A S1A C1A C5A 57.1(3) . . . 2_676 ?
C5A C1A C2A C3A -2.3(5) 2_676 . . . ?
S1A C1A C2A C3A 173.6(2) . . . . ?
C1A C2A C3A C4A 1.0(5) . . . . ?
C2A C3A C4A C5A 0.8(5) . . . . ?
C3A C4A C5A C1A 178.7(3) . . . 2_676 ?
C3A C4A C5A C5A -1.2(5) . . . 2_676 ?
O1B S1B C1B C2B 135.2(3) . . . . ?
O3B S1B C1B C2B -104.6(3) . . . . ?
O2B S1B C1B C2B 13.8(3) . . . . ?
O1B S1B C1B C5B -45.9(3) . . . 2_675 ?
O3B S1B C1B C5B 74.3(3) . . . 2_675 ?
O2B S1B C1B C5B -167.3(3) . . . 2_675 ?
C5B C1B C2B C3B -0.5(5) 2_675 . . . ?
S1B C1B C2B C3B 178.4(3) . . . . ?
C1B C2B C3B C4B 1.2(5) . . . . ?
C2B C3B C4B C5B -0.9(5) . . . . ?
C3B C4B C5B C1B -179.3(3) . . . 2_675 ?
C3B C4B C5B C5B 0.0(5) . . . 2_675 ?
Co1 O1 C1 C2 156.9(2) . . . . ?
Co1 O1 C1 C5 -21.6(5) . . . . ?
O1 C1 C2 C3 -175.2(3) . . . . ?
C5 C1 C2 C3 3.6(5) . . . . ?
C4 N1 C3 C2 -1.7(5) . . . . ?
C6 N1 C3 C2 172.7(3) . . . . ?
C1 C2 C3 N1 -1.0(5) . . . . ?
C3 N1 C4 C5 1.6(5) . . . . ?
C6 N1 C4 C5 -172.6(3) . . . . ?
N1 C4 C5 C1 1.2(5) . . . . ?
O1 C1 C5 C4 175.1(3) . . . . ?
C2 C1 C5 C4 -3.6(5) . . . . ?
C3 N1 C6 C7 149.8(3) . . . . ?
C4 N1 C6 C7 -35.9(4) . . . . ?
N1 C6 C7 C20 -78.6(3) . . . . ?
N1 C6 C7 C8 100.2(3) . . . . ?
C20 C7 C8 C9 172.6(3) . . . . ?
C6 C7 C8 C9 -6.2(4) . . . . ?
C20 C7 C8 C13 -5.7(4) . . . . ?
C6 C7 C8 C13 175.5(2) . . . . ?
C7 C8 C9 C10 -177.8(3) . . . . ?
C13 C8 C9 C10 0.6(5) . . . . ?
C8 C9 C10 C11 -1.2(6) . . . . ?
C9 C10 C11 C12 0.5(6) . . . . ?
C10 C11 C12 C13 0.9(6) . . . . ?
C11 C12 C13 C14 178.2(3) . . . . ?
C11 C12 C13 C8 -1.5(5) . . . . ?
C7 C8 C13 C14 -0.6(4) . . . . ?
C9 C8 C13 C14 -179.0(3) . . . . ?
C7 C8 C13 C12 179.2(3) . . . . ?
C9 C8 C13 C12 0.8(4) . . . . ?
C12 C13 C14 C15 -173.9(3) . . . . ?
C8 C13 C14 C15 5.9(4) . . . . ?
C12 C13 C14 C21 7.7(4) . . . . ?
C8 C13 C14 C21 -172.5(3) . . . . ?
C13 C14 C15 C20 -5.0(4) . . . . ?
C21 C14 C15 C20 173.5(3) . . . . ?
C13 C14 C15 C16 172.6(3) . . . . ?
C21 C14 C15 C16 -9.0(5) . . . . ?
C14 C15 C16 C17 -174.5(4) . . . . ?
C20 C15 C16 C17 3.1(5) . . . . ?
C15 C16 C17 C18 -2.5(6) . . . . ?
C16 C17 C18 C19 -1.1(7) . . . . ?
C17 C18 C19 C20 3.7(6) . . . . ?
C8 C7 C20 C15 6.7(4) . . . . ?
C6 C7 C20 C15 -174.5(2) . . . . ?
C8 C7 C20 C19 -171.8(3) . . . . ?
C6 C7 C20 C19 7.0(4) . . . . ?
C14 C15 C20 C7 -1.3(4) . . . . ?
C16 C15 C20 C7 -179.1(3) . . . . ?
C14 C15 C20 C19 177.3(3) . . . . ?
C16 C15 C20 C19 -0.5(4) . . . . ?
C18 C19 C20 C7 175.7(3) . . . . ?
C18 C19 C20 C15 -2.9(5) . . . . ?
C26 N2 C21 C14 -26.7(6) . . . . ?
C22 N2 C21 C14 159.6(3) . . . . ?
C13 C14 C21 N2 -86.8(4) . . . . ?
C15 C14 C21 N2 94.8(4) . . . . ?
C26 N2 C22 C23 1.3(6) . . . . ?
C21 N2 C22 C23 175.3(3) . . . . ?
N2 C22 C23 C24 -0.8(6) . . . . ?
Co1 O2 C24 C23 33.2(6) 1_655 . . . ?
Co1 O2 C24 C25 -145.9(3) 1_655 . . . ?
C22 C23 C24 O2 -178.8(4) . . . . ?
C22 C23 C24 C25 0.4(6) . . . . ?
O2 C24 C25 C26 178.7(5) . . . . ?
C23 C24 C25 C26 -0.5(7) . . . . ?
C22 N2 C26 C25 -1.5(7) . . . . ?
C21 N2 C26 C25 -175.1(5) . . . . ?
C24 C25 C26 N2 1.1(8) . . . . ?
Co1 O3 C27 C31 -12.4(5) . . . . ?
Co1 O3 C27 C28 166.4(3) . . . . ?
O3 C27 C28 C29 -175.0(4) . . . . ?
C31 C27 C28 C29 3.9(6) . . . . ?
C30 N3 C29 C28 -3.2(6) . . . . ?
C32 N3 C29 C28 176.8(4) . . . . ?
C27 C28 C29 N3 -0.6(6) . . . . ?
C29 N3 C30 C31 3.4(5) . . . . ?
C32 N3 C30 C31 -176.6(3) . . . . ?
N3 C30 C31 C27 0.2(5) . . . . ?
O3 C27 C31 C30 175.2(3) . . . . ?
C28 C27 C31 C30 -3.7(5) . . . . ?
C29 N3 C32 C33 -5.3(5) . . . . ?
C30 N3 C32 C33 174.8(3) . . . . ?
N3 C32 C33 C34 -88.0(4) . . . . ?
N3 C32 C33 C46 92.3(4) . . . . ?
C46 C33 C34 C39 2.7(4) . . . . ?
C32 C33 C34 C39 -177.0(3) . . . . ?
C46 C33 C34 C35 -178.2(3) . . . . ?
C32 C33 C34 C35 2.1(5) . . . . ?
C33 C34 C35 C36 178.6(4) . . . . ?
C39 C34 C35 C36 -2.4(5) . . . . ?
C34 C35 C36 C37 -0.3(6) . . . . ?
C35 C36 C37 C38 1.4(7) . . . . ?
C36 C37 C38 C39 0.1(6) . . . . ?
C37 C38 C39 C40 177.2(3) . . . . ?
C37 C38 C39 C34 -2.8(5) . . . . ?
C33 C34 C39 C40 2.9(4) . . . . ?
C35 C34 C39 C40 -176.2(3) . . . . ?
C33 C34 C39 C38 -177.1(3) . . . . ?
C35 C34 C39 C38 3.8(4) . . . . ?
C38 C39 C40 C41 174.1(3) . . . . ?
C34 C39 C40 C41 -5.9(4) . . . . ?
C38 C39 C40 C47 -9.1(5) . . . . ?
C34 C39 C40 C47 170.9(3) . . . . ?
C39 C40 C41 C42 -175.6(3) . . . . ?
C47 C40 C41 C42 7.5(5) . . . . ?
C39 C40 C41 C46 3.3(4) . . . . ?
C47 C40 C41 C46 -173.5(3) . . . . ?
C40 C41 C42 C43 177.7(4) . . . . ?
C46 C41 C42 C43 -1.3(6) . . . . ?
C41 C42 C43 C44 1.8(7) . . . . ?
C42 C43 C44 C45 -1.1(8) . . . . ?
C43 C44 C45 C46 -0.2(7) . . . . ?
C34 C33 C46 C45 176.0(3) . . . . ?
C32 C33 C46 C45 -4.3(5) . . . . ?
C34 C33 C46 C41 -5.2(4) . . . . ?
C32 C33 C46 C41 174.5(3) . . . . ?
C44 C45 C46 C33 179.5(4) . . . . ?
C44 C45 C46 C41 0.7(5) . . . . ?
C40 C41 C46 C33 2.2(4) . . . . ?
C42 C41 C46 C33 -178.7(3) . . . . ?
C40 C41 C46 C45 -179.0(3) . . . . ?
C42 C41 C46 C45 0.1(5) . . . . ?
C48 N4 C47 C40 16.5(5) . . . . ?
C52 N4 C47 C40 -170.5(3) . . . . ?
C41 C40 C47 N4 -92.4(4) . . . . ?
C39 C40 C47 N4 90.8(4) . . . . ?
C52 N4 C48 C49 -0.7(6) . . . . ?
C47 N4 C48 C49 172.3(4) . . . . ?
N4 C48 C49 C50 0.8(7) . . . . ?
Co1 O4 C50 C51 -139.6(3) 1_655 . . . ?
Co1 O4 C50 C49 39.2(5) 1_655 . . . ?
C48 C49 C50 O4 -178.5(4) . . . . ?
C48 C49 C50 C51 0.4(6) . . . . ?
O4 C50 C51 C52 177.2(4) . . . . ?
C49 C50 C51 C52 -1.6(6) . . . . ?
C50 C51 C52 N4 1.8(6) . . . . ?
C48 N4 C52 C51 -0.6(5) . . . . ?
C47 N4 C52 C51 -174.0(4) . . . . ?
Co1 O5 C53 C57 144.7(4) . . . . ?
Co1 O5 C53 C54 -37.5(7) . . . . ?
O5 C53 C54 C55 -175.6(5) . . . . ?
C57 C53 C54 C55 2.5(8) . . . . ?
C53 C54 C55 N5 -1.9(9) . . . . ?
C56 N5 C55 C54 0.5(8) . . . . ?
C58 N5 C55 C54 176.5(5) . . . . ?
C55 N5 C56 C57 -0.1(8) . . . . ?
C58 N5 C56 C57 -176.0(5) . . . . ?
N5 C56 C57 C53 0.9(9) . . . . ?
O5 C53 C57 C56 176.1(5) . . . . ?
C54 C53 C57 C56 -2.0(8) . . . . ?
C56 N5 C58 C59 -43.6(7) . . . . ?
C55 N5 C58 C59 140.6(5) . . . . ?
N5 C58 C59 C60 102.5(5) . . . . ?
N5 C58 C59 C65 -79.7(5) . . . 2_566 ?
C65 C59 C60 C61 177.1(4) 2_566 . . . ?
C58 C59 C60 C61 -5.1(6) . . . . ?
C65 C59 C60 C65 0.5(7) 2_566 . . . ?
C58 C59 C60 C65 178.3(4) . . . . ?
C59 C60 C61 C62 -177.4(5) . . . . ?
C65 C60 C61 C62 -0.7(7) . . . . ?
C60 C61 C62 C63 -2.8(9) . . . . ?
C61 C62 C63 C64 3.3(9) . . . . ?
C62 C63 C64 C65 -0.3(8) . . . . ?
C63 C64 C65 C60 -3.1(7) . . . . ?
C63 C64 C65 C59 177.8(4) . . . 2_566 ?
C59 C60 C65 C64 -179.7(4) . . . . ?
C61 C60 C65 C64 3.6(6) . . . . ?
C59 C60 C65 C59 -0.5(7) . . . 2_566 ?
C61 C60 C65 C59 -177.3(4) . . . 2_566 ?
Co1 O1T C1T N1T -139.0(3) . . . . ?
Co1 O1T C1T C2T 41.8(5) . . . . ?
C4T N1T C1T O1T 4.5(6) . . . . ?
C3T N1T C1T O1T -172.7(4) . . . . ?
C4T N1T C1T C2T -176.3(4) . . . . ?
C3T N1T C1T C2T 6.5(6) . . . . ?
C4S N1S C1S O1S 2.9(6) . . . . ?
C3S N1S C1S O1S 177.5(4) . . . . ?
C4S N1S C1S C2S -176.5(4) . . . . ?
C3S N1S C1S C2S -1.9(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3A O1A 0.93 2.53 3.349(4) 147.1 2_676 yes
C5 H5A O3 0.93 2.48 3.180(4) 132.5 . yes
C21 H21B O1S 0.97 2.42 3.244(5) 143.1 1_665 yes
C22 H22A O2B 0.93 2.63 3.446(5) 147.2 1_655 yes
C29 H29A O1W^a 0.93 2.39 3.273(5) 158.4 . yes
C31 H31A O5 0.93 2.55 3.274(4) 134.6 . yes
C48 H48A O1W^a 0.93 2.37 3.263(5) 160.8 . yes
C49 H49A O2 0.93 2.43 3.198(4) 140.0 . yes
C52 H52A O3B 0.93 2.36 3.241(4) 159.1 1_645 yes
C54 H54A O1 0.93 2.30 3.092(5) 142.3 . yes
C55 H55A O3A 0.93 2.55 3.353(5) 145.1 . yes
C58 H58B O3A 0.97 2.38 3.311(6) 160.7 . yes
C2T H2TA O2 0.96 2.59 3.467(5) 152.1 1_455 yes
C2S H2SB O2A 0.96 2.54 3.466(6) 161.0 2_666 yes
O2W^a H2W2^a O5 0.83 2.62 3.279(12) 136.7 . yes

_refine_diff_density_max         0.451
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.060



####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1997057'
_audit_update_record             
;
2020-08-20 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_shelx               
;
PROBLEM: D-H Without Acceptor       O1W      --H1W1     .     Please Check 
RESPONSE: H attached to O1W was located in the differnce Fourier. SQUEEZE
was used so moieties that might have formed hydrogen bonds could have been
removed.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H42 Cu N4 O5, C10 H6 O6 S2'
_chemical_formula_sum            'C62 H48 Cu N4 O11 S2'
_chemical_formula_weight         1152.70

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.4189(4)
_cell_length_b                   20.0829(6)
_cell_length_c                   28.0298(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6990.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8709
_cell_measurement_theta_min      2.8330
_cell_measurement_theta_max      28.358

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_F_000             2388
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.425
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85170
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67026
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.911
_diffrn_reflns_theta_max         25.252
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6311
_reflns_number_gt                3951
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 Structure factors included contributions from the .fab file.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex 2 (Bruker, 2009)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXTL (Sheldrick, 2008)'
_computing_publication_material  'ShelXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0945P)²+4.9876P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6311
_refine_ls_number_parameters     425
_refine_ls_number_restraints     623
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1943
_refine_ls_wR_factor_gt          0.1721
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.500000 0.16601(3) 0.250000 0.0542(2) Uani 1 2 d S T P . .
S1 S 0.91362(11) 0.30178(5) 0.46145(5) 0.0747(4) Uani 1 1 d D . . . .
O1 O 0.5604(2) 0.16325(12) 0.31327(9) 0.0604(7) Uani 1 1 d . . . . .
O2 O 0.1388(3) 0.69893(16) 0.27540(11) 0.0816(10) Uani 1 1 d . . . . .
O3 O 1.0058(13) 0.2603(13) 0.4657(7) 0.086(4) Uani 0.62(3) 1 d D U P A 1
O4 O 0.8224(9) 0.2841(7) 0.4939(4) 0.071(3) Uani 0.62(3) 1 d D U P A 1
O5 O 0.8727(11) 0.3134(6) 0.4139(3) 0.081(3) Uani 0.62(3) 1 d D U P A 1
O3A O 1.002(2) 0.259(2) 0.4812(11) 0.076(5) Uani 0.38(3) 1 d D U P A 2
O4A O 0.8096(14) 0.2801(14) 0.4774(9) 0.096(5) Uani 0.38(3) 1 d D U P A 2
O5A O 0.931(3) 0.3061(10) 0.4093(4) 0.111(5) Uani 0.38(3) 1 d D U P A 2
O1W O 0.500000 0.0557(2) 0.250000 0.0809(14) Uani 1 2 d DS T P . .
H1W1 H 0.520(5) 0.0288(8) 0.2713(9) 0.121 Uiso 1 1 d D U . . .
N1 N 0.6051(3) 0.32511(16) 0.39827(11) 0.0569(8) Uani 1 1 d . . . . .
C1 C 0.5731(3) 0.21524(18) 0.33924(13) 0.0527(9) Uani 1 1 d . . . . .
C2 C 0.5528(4) 0.2811(2) 0.32412(15) 0.0744(13) Uani 1 1 d . . . . .
H2A H 0.527239 0.288552 0.293389 0.089 Uiso 1 1 calc R U . . .
C3 C 0.5697(4) 0.3335(2) 0.35336(15) 0.0744(13) Uani 1 1 d . . . . .
H3A H 0.556610 0.376338 0.342180 0.089 Uiso 1 1 calc R U . . .
C4 C 0.6252(3) 0.2639(2) 0.41388(14) 0.0569(10) Uani 1 1 d . . . . .
H4A H 0.650151 0.258402 0.444913 0.068 Uiso 1 1 calc R U . . .
C5 C 0.6108(3) 0.20946(19) 0.38637(13) 0.0533(9) Uani 1 1 d . . . . .
H5A H 0.626130 0.167553 0.398749 0.064 Uiso 1 1 calc R U . . .
C6 C 0.6319(4) 0.3834(2) 0.42891(17) 0.0728(13) Uani 1 1 d . . . . .
H6A H 0.703831 0.398448 0.420807 0.087 Uiso 1 1 calc R U . . .
H6B H 0.633360 0.368793 0.461881 0.087 Uiso 1 1 calc R U . . .
C7 C 0.5562(3) 0.4418(2) 0.42508(14) 0.0571(10) Uani 1 1 d . . . . .
C8 C 0.5889(4) 0.5025(2) 0.40276(15) 0.0675(11) Uani 1 1 d . . . . .
C9 C 0.6865(4) 0.5070(3) 0.3765(2) 0.0954(16) Uani 1 1 d . . . . .
H9A H 0.729704 0.469496 0.372968 0.114 Uiso 1 1 calc R U . . .
C10 C 0.7177(5) 0.5666(3) 0.3561(2) 0.115(2) Uani 1 1 d . . . . .
H10A H 0.780805 0.569160 0.338354 0.138 Uiso 1 1 calc R U . . .
C11 C 0.6537(5) 0.6224(3) 0.3624(2) 0.1047(18) Uani 1 1 d . . . . .
H11A H 0.675312 0.662491 0.348811 0.126 Uiso 1 1 calc R U . . .
C12 C 0.5630(4) 0.6208(3) 0.38711(19) 0.0856(14) Uani 1 1 d . . . . .
H12A H 0.524101 0.659880 0.391492 0.103 Uiso 1 1 calc R U . . .
C13 C 0.5238(3) 0.5605(2) 0.40708(15) 0.0595(10) Uani 1 1 d . . . . .
C14 C 0.4256(3) 0.55766(19) 0.43182(14) 0.0565(10) Uani 1 1 d . . . . .
C15 C 0.3900(3) 0.49786(19) 0.45145(14) 0.0561(10) Uani 1 1 d . . . . .
C16 C 0.2891(4) 0.4917(2) 0.47574(17) 0.0697(12) Uani 1 1 d . . . . .
H16A H 0.244768 0.528801 0.478839 0.084 Uiso 1 1 calc R U . . .
C17 C 0.2573(4) 0.4328(3) 0.49417(19) 0.0882(15) Uani 1 1 d . . . . .
H17A H 0.190769 0.430074 0.509280 0.106 Uiso 1 1 calc R U . . .
C18 C 0.3219(5) 0.3756(2) 0.4912(2) 0.0874(15) Uani 1 1 d . . . . .
H18A H 0.298727 0.335674 0.504397 0.105 Uiso 1 1 calc R U . . .
C19 C 0.4170(4) 0.3792(2) 0.46916(16) 0.0675(11) Uani 1 1 d . . . . .
H19A H 0.459414 0.341168 0.467491 0.081 Uiso 1 1 calc R U . . .
C20 C 0.4561(3) 0.43926(19) 0.44804(13) 0.0524(9) Uani 1 1 d . . . . .
C21 C 0.3609(4) 0.62094(19) 0.43843(15) 0.0643(11) Uani 1 1 d . . . . .
H21A H 0.304771 0.613365 0.461854 0.077 Uiso 1 1 calc R U . B 1
H21B H 0.407627 0.655877 0.450382 0.077 Uiso 1 1 calc R U . B 1
N2A N 0.3107(8) 0.6430(4) 0.3920(3) 0.0610(18) Uani 0.471(12) 1 d G U P C 1
C22A C 0.3312(8) 0.7027(4) 0.3685(4) 0.067(2) Uani 0.471(12) 1 d G U P C 1
H22A H 0.384061 0.731332 0.379978 0.080 Uiso 0.471(12) 1 calc R U P C 1
C23A C 0.2729(9) 0.7194(4) 0.3280(4) 0.070(2) Uani 0.471(12) 1 d G U P C 1
H23A H 0.286608 0.759322 0.312271 0.083 Uiso 0.471(12) 1 calc R U P C 1
C24A C 0.1939(7) 0.6766(5) 0.3109(3) 0.0619(18) Uani 0.471(12) 1 d G U P C 1
C25A C 0.1734(8) 0.6169(5) 0.3343(3) 0.0517(18) Uani 0.471(12) 1 d G U P C 1
H25A H 0.120554 0.588232 0.322879 0.062 Uiso 0.471(12) 1 calc R U P C 1
C26A C 0.2318(9) 0.6001(4) 0.3749(3) 0.0498(18) Uani 0.471(12) 1 d G U P C 1
H26A H 0.218006 0.560241 0.390586 0.060 Uiso 0.471(12) 1 calc R U P C 1
N2B N 0.2974(6) 0.6411(4) 0.3970(2) 0.0553(16) Uani 0.529(12) 1 d G U P C 2
C22B C 0.2885(8) 0.7086(3) 0.3870(3) 0.0631(19) Uani 0.529(12) 1 d G U P C 2
H22B H 0.320787 0.739725 0.406990 0.076 Uiso 0.529(12) 1 calc R U P C 2
C23B C 0.2313(8) 0.7297(3) 0.3472(3) 0.067(2) Uani 0.529(12) 1 d G U P C 2
H23B H 0.225291 0.774927 0.340474 0.080 Uiso 0.529(12) 1 calc R U P C 2
C24B C 0.1829(6) 0.6832(5) 0.3173(2) 0.0641(18) Uani 0.529(12) 1 d G U P C 2
C25B C 0.1918(8) 0.6157(4) 0.3273(3) 0.0583(18) Uani 0.529(12) 1 d G U P C 2
H25B H 0.159527 0.584568 0.307291 0.070 Uiso 0.529(12) 1 calc R U P C 2
C26B C 0.2491(8) 0.5946(3) 0.3671(3) 0.0524(18) Uani 0.529(12) 1 d G U P C 2
H26B H 0.255023 0.549365 0.373807 0.063 Uiso 0.529(12) 1 calc R U P C 2
C27 C 1.0131(3) 0.55349(19) 0.44559(15) 0.0563(10) Uani 1 1 d . . . . .
H27A H 1.006684 0.549924 0.412632 0.068 Uiso 1 1 calc R U . . .
C28 C 0.9941(3) 0.49681(17) 0.47498(13) 0.0487(9) Uani 1 1 d . . . . .
C29 C 0.9642(3) 0.43442(18) 0.45567(15) 0.0563(10) Uani 1 1 d . . . . .
H29A H 0.955499 0.429697 0.422888 0.068 Uiso 1 1 calc R U . . .
C30 C 0.9481(3) 0.38121(17) 0.48500(15) 0.0534(9) Uani 1 1 d . . . . .
C31 C 0.9593(3) 0.38726(18) 0.53443(15) 0.0560(10) Uani 1 1 d . . . . .
H31A H 0.947793 0.350379 0.553834 0.067 Uiso 1 1 calc R U . . .


_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
Cu1 O1 1.926(3) 3_655 ?
Cu1 O1 1.926(3) . ?
Cu1 O2 1.979(3) 6_656 ?
Cu1 O2 1.979(3) 8_655 ?
Cu1 O1W 2.215(4) . ?
S1 O3 1.420(11) . ?
S1 O4A 1.435(15) . ?
S1 O5 1.445(7) . ?
S1 O5A 1.478(13) . ?
S1 O4 1.494(7) . ?
S1 O3A 1.501(14) . ?
S1 C30 1.779(4) . ?
O1 C1 1.283(4) . ?
O2 C24A 1.288(8) . ?
O2 C24B 1.333(7) . ?
O1W H1W1 0.843(10) . ?
O1W H1W1 0.843(10) 3_655 ?
N1 C4 1.328(5) . ?
N1 C3 1.344(5) . ?
N1 C6 1.490(5) . ?
C1 C5 1.407(5) . ?
C1 C2 1.411(6) . ?
C2 C3 1.351(6) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.350(5) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.507(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C20 1.401(6) . ?
C7 C8 1.429(6) . ?
C8 C9 1.421(7) . ?
C8 C13 1.422(6) . ?
C9 C10 1.381(8) . ?
C9 H9A 0.9300 . ?
C10 C11 1.386(8) . ?
C10 H10A 0.9300 . ?
C11 C12 1.322(8) . ?
C11 H11A 0.9300 . ?
C12 C13 1.420(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.405(6) . ?
C14 C15 1.393(5) . ?
C14 C21 1.514(5) . ?
C15 C16 1.432(6) . ?
C15 C20 1.438(5) . ?
C16 C17 1.349(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.404(7) . ?
C17 H17A 0.9300 . ?
C18 C19 1.334(7) . ?
C18 H18A 0.9300 . ?
C19 C20 1.428(6) . ?
C19 H19A 0.9300 . ?
C21 N2B 1.461(7) . ?
C21 N2A 1.510(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
N2A C22A 1.3900 . ?
N2A C26A 1.3900 . ?
C22A C23A 1.3900 . ?
C22A H22A 0.9300 . ?
C23A C24A 1.3900 . ?
C23A H23A 0.9300 . ?
C24A C25A 1.3900 . ?
C25A C26A 1.3900 . ?
C25A H25A 0.9300 . ?
C26A H26A 0.9300 . ?
N2B C22B 1.3900 . ?
N2B C26B 1.3900 . ?
C22B C23B 1.3900 . ?
C22B H22B 0.9300 . ?
C23B C24B 1.3900 . ?
C23B H23B 0.9300 . ?
C24B C25B 1.3900 . ?
C25B C26B 1.3900 . ?
C25B H25B 0.9300 . ?
C26B H26B 0.9300 . ?
C27 C31 1.359(5) 5_766 ?
C27 C28 1.425(5) . ?
C27 H27A 0.9300 . ?
C28 C29 1.414(5) . ?
C28 C28 1.416(7) 5_766 ?
C29 C30 1.363(5) . ?
C29 H29A 0.9300 . ?
C30 C31 1.398(5) . ?
C31 H31A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 176.71(15) 3_655 . ?
O1 Cu1 O2 91.00(13) 3_655 6_656 ?
O1 Cu1 O2 90.10(13) . 6_656 ?
O1 Cu1 O2 90.10(13) 3_655 8_655 ?
O1 Cu1 O2 91.00(13) . 8_655 ?
O2 Cu1 O2 141.0(2) 6_656 8_655 ?
O1 Cu1 O1W 88.36(8) 3_655 . ?
O1 Cu1 O1W 88.35(8) . . ?
O2 Cu1 O1W 109.52(10) 6_656 . ?
O2 Cu1 O1W 109.52(10) 8_655 . ?
O3 S1 O5 117.1(8) . . ?
O4A S1 O5A 117.0(9) . . ?
O3 S1 O4 114.9(8) . . ?
O5 S1 O4 109.4(5) . . ?
O4A S1 O3A 111.7(13) . . ?
O5A S1 O3A 107.0(12) . . ?
O3 S1 C30 107.5(12) . . ?
O4A S1 C30 111.9(12) . . ?
O5 S1 C30 106.3(5) . . ?
O5A S1 C30 106.3(8) . . ?
O4 S1 C30 99.8(6) . . ?
O3A S1 C30 101.6(19) . . ?
C1 O1 Cu1 123.2(2) . . ?
C24A O2 Cu1 128.6(5) . 6_566 ?
Cu1 O1W H1W1 129.8(10) . . ?
Cu1 O1W H1W1 129.8(10) . 3_655 ?
H1W1 O1W H1W1 100.5(19) . 3_655 ?
C4 N1 C3 119.1(3) . . ?
C4 N1 C6 119.7(3) . . ?
C3 N1 C6 121.0(3) . . ?
O1 C1 C5 120.5(3) . . ?
O1 C1 C2 124.8(4) . . ?
C5 C1 C2 114.8(3) . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 H2A 119.3 . . ?
C1 C2 H2A 119.3 . . ?
N1 C3 C2 121.5(4) . . ?
N1 C3 H3A 119.3 . . ?
C2 C3 H3A 119.3 . . ?
N1 C4 C5 122.4(4) . . ?
N1 C4 H4A 118.8 . . ?
C5 C4 H4A 118.8 . . ?
C4 C5 C1 120.9(4) . . ?
C4 C5 H5A 119.5 . . ?
C1 C5 H5A 119.5 . . ?
N1 C6 C7 115.6(3) . . ?
N1 C6 H6A 108.4 . . ?
C7 C6 H6A 108.4 . . ?
N1 C6 H6B 108.4 . . ?
C7 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
C20 C7 C8 119.0(4) . . ?
C20 C7 C6 119.5(4) . . ?
C8 C7 C6 121.2(4) . . ?
C9 C8 C13 118.5(4) . . ?
C9 C8 C7 121.5(5) . . ?
C13 C8 C7 120.0(4) . . ?
C10 C9 C8 120.5(6) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C9 C10 C11 119.2(6) . . ?
C9 C10 H10A 120.4 . . ?
C11 C10 H10A 120.4 . . ?
C12 C11 C10 122.3(6) . . ?
C12 C11 H11A 118.8 . . ?
C10 C11 H11A 118.8 . . ?
C11 C12 C13 121.3(5) . . ?
C11 C12 H12A 119.4 . . ?
C13 C12 H12A 119.4 . . ?
C14 C13 C12 121.8(4) . . ?
C14 C13 C8 120.2(4) . . ?
C12 C13 C8 118.0(4) . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 C21 120.5(4) . . ?
C13 C14 C21 119.2(4) . . ?
C14 C15 C16 122.7(4) . . ?
C14 C15 C20 119.9(4) . . ?
C16 C15 C20 117.4(4) . . ?
C17 C16 C15 120.9(4) . . ?
C17 C16 H16A 119.5 . . ?
C15 C16 H16A 119.5 . . ?
C16 C17 C18 121.8(5) . . ?
C16 C17 H17A 119.1 . . ?
C18 C17 H17A 119.1 . . ?
C19 C18 C17 119.3(5) . . ?
C19 C18 H18A 120.4 . . ?
C17 C18 H18A 120.4 . . ?
C18 C19 C20 122.6(4) . . ?
C18 C19 H19A 118.7 . . ?
C20 C19 H19A 118.7 . . ?
C7 C20 C19 121.6(4) . . ?
C7 C20 C15 120.5(4) . . ?
C19 C20 C15 118.0(4) . . ?
N2B C21 C14 114.9(4) . . ?
N2A C21 C14 111.1(4) . . ?
N2A C21 H21A 109.4 . . ?
C14 C21 H21A 109.4 . . ?
N2A C21 H21B 109.4 . . ?
C14 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C22A N2A C26A 120.0 . . ?
C22A N2A C21 125.8(6) . . ?
C26A N2A C21 114.0(6) . . ?
N2A C22A C23A 120.0 . . ?
N2A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
O2 C24A C25A 124.6(6) . . ?
O2 C24A C23A 115.1(6) . . ?
C25A C24A C23A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C25A C26A N2A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
N2A C26A H26A 120.0 . . ?
C22B N2B C26B 120.0 . . ?
C22B N2B C21 118.2(5) . . ?
C26B N2B C21 121.7(5) . . ?
N2B C22B C23B 120.0 . . ?
N2B C22B H22B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
O2 C24B C25B 116.2(6) . . ?
O2 C24B C23B 123.3(6) . . ?
C25B C24B C23B 120.0 . . ?
C26B C25B C24B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C25B C26B N2B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
N2B C26B H26B 120.0 . . ?
C31 C27 C28 120.2(4) 5_766 . ?
C31 C27 H27A 119.9 5_766 . ?
C28 C27 H27A 119.9 . . ?
C29 C28 C28 119.1(4) . 5_766 ?
C29 C28 C27 122.0(4) . . ?
C28 C28 C27 118.9(4) 5_766 . ?
C30 C29 C28 120.1(4) . . ?
C30 C29 H29A 119.9 . . ?
C28 C29 H29A 119.9 . . ?
C29 C30 C31 121.0(3) . . ?
C29 C30 S1 121.0(3) . . ?
C31 C30 S1 118.0(3) . . ?
C27 C31 C30 120.6(4) 5_766 . ?
C27 C31 H31A 119.7 5_766 . ?
C30 C31 H31A 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 C5 175.7(3) . . . . ?
Cu1 O1 C1 C2 -5.1(6) . . . . ?
O1 C1 C2 C3 -178.9(5) . . . . ?
C5 C1 C2 C3 0.4(7) . . . . ?
C4 N1 C3 C2 1.0(7) . . . . ?
C6 N1 C3 C2 175.0(5) . . . . ?
C1 C2 C3 N1 -1.0(8) . . . . ?
C3 N1 C4 C5 -0.4(6) . . . . ?
C6 N1 C4 C5 -174.6(4) . . . . ?
N1 C4 C5 C1 -0.1(6) . . . . ?
O1 C1 C5 C4 179.5(4) . . . . ?
C2 C1 C5 C4 0.2(6) . . . . ?
C4 N1 C6 C7 -145.7(4) . . . . ?
C3 N1 C6 C7 40.3(6) . . . . ?
N1 C6 C7 C20 77.1(5) . . . . ?
N1 C6 C7 C8 -109.5(5) . . . . ?
C20 C7 C8 C9 -176.1(4) . . . . ?
C6 C7 C8 C9 10.5(6) . . . . ?
C20 C7 C8 C13 4.6(6) . . . . ?
C6 C7 C8 C13 -168.7(4) . . . . ?
C13 C8 C9 C10 0.7(7) . . . . ?
C7 C8 C9 C10 -178.6(5) . . . . ?
C8 C9 C10 C11 1.3(9) . . . . ?
C9 C10 C11 C12 -0.5(10) . . . . ?
C10 C11 C12 C13 -2.5(9) . . . . ?
C11 C12 C13 C14 -177.6(5) . . . . ?
C11 C12 C13 C8 4.5(7) . . . . ?
C9 C8 C13 C14 178.5(4) . . . . ?
C7 C8 C13 C14 -2.2(6) . . . . ?
C9 C8 C13 C12 -3.5(6) . . . . ?
C7 C8 C13 C12 175.8(4) . . . . ?
C12 C13 C14 C15 -179.3(4) . . . . ?
C8 C13 C14 C15 -1.4(6) . . . . ?
C12 C13 C14 C21 -1.5(6) . . . . ?
C8 C13 C14 C21 176.4(3) . . . . ?
C13 C14 C15 C16 -178.0(4) . . . . ?
C21 C14 C15 C16 4.2(6) . . . . ?
C13 C14 C15 C20 2.5(5) . . . . ?
C21 C14 C15 C20 -175.3(3) . . . . ?
C14 C15 C16 C17 179.8(4) . . . . ?
C20 C15 C16 C17 -0.7(6) . . . . ?
C15 C16 C17 C18 1.1(8) . . . . ?
C16 C17 C18 C19 -0.6(9) . . . . ?
C17 C18 C19 C20 -0.3(8) . . . . ?
C8 C7 C20 C19 177.2(4) . . . . ?
C6 C7 C20 C19 -9.3(5) . . . . ?
C8 C7 C20 C15 -3.5(5) . . . . ?
C6 C7 C20 C15 169.9(3) . . . . ?
C18 C19 C20 C7 -180.0(4) . . . . ?
C18 C19 C20 C15 0.7(6) . . . . ?
C14 C15 C20 C7 0.0(5) . . . . ?
C16 C15 C20 C7 -179.5(4) . . . . ?
C14 C15 C20 C19 179.3(3) . . . . ?
C16 C15 C20 C19 -0.2(5) . . . . ?
C15 C14 C21 N2B -102.4(5) . . . . ?
C13 C14 C21 N2B 79.9(6) . . . . ?
C15 C14 C21 N2A -110.4(6) . . . . ?
C13 C14 C21 N2A 71.8(6) . . . . ?
C14 C21 N2A C22A -118.2(7) . . . . ?
C14 C21 N2A C26A 66.9(7) . . . . ?
C26A N2A C22A C23A 0.0 . . . . ?
C21 N2A C22A C23A -174.7(7) . . . . ?
N2A C22A C23A C24A 0.0 . . . . ?
Cu1 O2 C24A C25A 10.4(11) 6_566 . . . ?
Cu1 O2 C24A C23A -164.1(5) 6_566 . . . ?
C22A C23A C24A O2 174.8(8) . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
O2 C24A C25A C26A -174.3(9) . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C24A C25A C26A N2A 0.0 . . . . ?
C22A N2A C26A C25A 0.0 . . . . ?
C21 N2A C26A C25A 175.3(7) . . . . ?
C14 C21 N2B C22B -142.9(5) . . . . ?
C14 C21 N2B C26B 35.2(8) . . . . ?
C26B N2B C22B C23B 0.0 . . . . ?
C21 N2B C22B C23B 178.2(6) . . . . ?
N2B C22B C23B C24B 0.0 . . . . ?
Cu1 O2 C24B C25B 51.7(7) 6_566 . . . ?
Cu1 O2 C24B C23B -136.9(5) 6_566 . . . ?
C22B C23B C24B O2 -171.1(7) . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
O2 C24B C25B C26B 171.7(7) . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
C24B C25B C26B N2B 0.0 . . . . ?
C22B N2B C26B C25B 0.0 . . . . ?
C21 N2B C26B C25B -178.1(6) . . . . ?
C31 C27 C28 C29 179.4(4) 5_766 . . . ?
C31 C27 C28 C28 -1.0(7) 5_766 . . 5_766 ?
C28 C28 C29 C30 -0.6(7) 5_766 . . . ?
C27 C28 C29 C30 179.1(4) . . . . ?
C28 C29 C30 C31 0.8(6) . . . . ?
C28 C29 C30 S1 -178.5(3) . . . . ?
O3 S1 C30 C29 106.9(9) . . . . ?
O4A S1 C30 C29 -117.4(12) . . . . ?
O5 S1 C30 C29 -19.3(7) . . . . ?
O5A S1 C30 C29 11.5(14) . . . . ?
O4 S1 C30 C29 -133.0(7) . . . . ?
O3A S1 C30 C29 123.3(12) . . . . ?
O3 S1 C30 C31 -72.5(9) . . . . ?
O4A S1 C30 C31 63.3(12) . . . . ?
O5 S1 C30 C31 161.3(7) . . . . ?
O5A S1 C30 C31 -167.8(14) . . . . ?
O4 S1 C30 C31 47.6(7) . . . . ?
O3A S1 C30 C31 -56.0(12) . . . . ?
C29 C30 C31 C27 -0.2(6) . . . 5_766 ?
S1 C30 C31 C27 179.2(3) . . . 5_766 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H4A O4 0.93 2.59 3.345(14) 138.2 . yes
C4 H4A O4A 0.93 2.22 2.92(2) 131.0 . yes
C21 H21B O3 0.97 2.40 3.34(2) 164.5 8_765 yes
C25A H25A O1W 0.93 2.62 3.425(8) 145.9 6_566 yes
C25B H25B O1W 0.93 2.62 3.438(7) 147.7 6_566 yes

_refine_diff_density_max         0.524
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.053



