# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_mj_co_dimer_dadt_0ma
_database_code_depnum_ccdc_archive 'CCDC 2258956'
loop_
_audit_author_name
_audit_author_address
'MANISH JANA'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2023-04-25 deposited with the CCDC.	2023-12-15 downloaded from the CCDC.
;
_audit_creation_date             2023-04-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        Co_dadtBz
_chemical_formula_moiety         'C21 H28 Co N2 S2'
_chemical_formula_sum            'C21 H28 Co N2 S2'
_chemical_formula_weight         431.50
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.9232(10)
_cell_length_b                   15.0712(11)
_cell_length_c                   16.8379(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4040.8(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      25.090
_cell_measurement_theta_min      2.219
_shelx_estimated_absorpt_T_max   0.741
_shelx_estimated_absorpt_T_min   0.618
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0902 before and 0.0677 after correction. The Ratio of minimum to maximum transmission is 0.9261. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic bluish blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            80281
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.203
_diffrn_reflns_theta_max         25.203
_diffrn_reflns_theta_min         2.558
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  "'Bruker APEX-3 C"
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2886
_reflns_number_total             3627
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3627
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.161
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0199P)²+5.2762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0741
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C20(H20A,H20B), C10(H10A,H10B), C21(H21A,H21B), C3(H3A,H3B),
 C12(H12A,H12B), C2(H2A,H2B), C11(H11A,H11B), C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C19(H19), C18(H18), C15(H15), C16(H16), C5(H5), C6(H6), C9(H9),
 C7(H7), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.45946(2) 0.68647(2) 0.52828(2) 0.01327(10) Uani 1 1 d . . . . .
S1 S 0.59930(4) 0.67850(4) 0.54242(4) 0.01905(15) Uani 1 1 d . . . . .
S2 S 0.38669(4) 0.68254(4) 0.41379(4) 0.02078(15) Uani 1 1 d . . . . .
N2 N 0.39668(12) 0.80077(13) 0.56681(11) 0.0139(4) Uani 1 1 d . . . . .
N1 N 0.44028(12) 0.59428(13) 0.61973(12) 0.0146(4) Uani 1 1 d . . . . .
C14 C 0.41990(15) 0.96900(16) 0.56179(14) 0.0156(5) Uani 1 1 d . . . . .
C13 C 0.45306(14) 0.87653(15) 0.54443(14) 0.0153(5) Uani 1 1 d . . . . .
H13A H 0.464988 0.872403 0.486847 0.018 Uiso 1 1 calc R . . . .
H13B H 0.507080 0.869118 0.572781 0.018 Uiso 1 1 calc R . . . .
C17 C 0.36706(15) 1.14320(16) 0.59090(14) 0.0178(5) Uani 1 1 d . . . . .
H17 H 0.349138 1.202240 0.601088 0.021 Uiso 1 1 calc R . . . .
C20 C 0.31651(14) 0.80212(16) 0.52150(14) 0.0155(5) Uani 1 1 d . . . . .
H20A H 0.288929 0.860393 0.529020 0.019 Uiso 1 1 calc R . . . .
H20B H 0.278558 0.755928 0.542927 0.019 Uiso 1 1 calc R . . . .
C19 C 0.36573(15) 1.01234(16) 0.50933(14) 0.0164(5) Uani 1 1 d . . . . .
H19 H 0.346771 0.982428 0.463018 0.020 Uiso 1 1 calc R . . . .
C4 C 0.34904(15) 0.46769(16) 0.66984(14) 0.0169(5) Uani 1 1 d . . . . .
C18 C 0.33921(15) 1.09868(16) 0.52400(14) 0.0169(5) Uani 1 1 d . . . . .
H18 H 0.301925 1.127157 0.488071 0.020 Uiso 1 1 calc R . . . .
C15 C 0.44765(15) 1.01438(16) 0.62852(14) 0.0188(5) Uani 1 1 d . . . . .
H15 H 0.484896 0.986192 0.664659 0.023 Uiso 1 1 calc R . . . .
C10 C 0.42591(15) 0.64667(16) 0.69340(14) 0.0173(5) Uani 1 1 d . . . . .
H10A H 0.478480 0.678468 0.706643 0.021 Uiso 1 1 calc R . . . .
H10B H 0.414162 0.604857 0.737360 0.021 Uiso 1 1 calc R . . . .
C21 C 0.32955(16) 0.78599(17) 0.43309(14) 0.0193(5) Uani 1 1 d . . . . .
H21A H 0.361329 0.836308 0.410169 0.023 Uiso 1 1 calc R . . . .
H21B H 0.274211 0.783478 0.406397 0.023 Uiso 1 1 calc R . . . .
C3 C 0.36824(15) 0.53170(16) 0.60314(14) 0.0175(5) Uani 1 1 d . . . . .
H3A H 0.381401 0.497178 0.554693 0.021 Uiso 1 1 calc R . . . .
H3B H 0.317278 0.567227 0.592037 0.021 Uiso 1 1 calc R . . . .
C16 C 0.42125(16) 1.10093(17) 0.64280(15) 0.0202(6) Uani 1 1 d . . . . .
H16 H 0.440641 1.131333 0.688694 0.024 Uiso 1 1 calc R . . . .
C5 C 0.39418(16) 0.38857(16) 0.67713(15) 0.0200(6) Uani 1 1 d . . . . .
H5 H 0.434430 0.372778 0.637958 0.024 Uiso 1 1 calc R . . . .
C12 C 0.37879(16) 0.80354(16) 0.65386(14) 0.0183(5) Uani 1 1 d . . . . .
H12A H 0.332578 0.846160 0.663453 0.022 Uiso 1 1 calc R . . . .
H12B H 0.429195 0.826093 0.681728 0.022 Uiso 1 1 calc R . . . .
C2 C 0.52004(15) 0.54269(17) 0.62681(16) 0.0197(5) Uani 1 1 d . . . . .
H2A H 0.522527 0.498951 0.583007 0.024 Uiso 1 1 calc R . . . .
H2B H 0.519120 0.509255 0.677415 0.024 Uiso 1 1 calc R . . . .
C11 C 0.35460(16) 0.71431(16) 0.68973(14) 0.0187(5) Uani 1 1 d . . . . .
H11A H 0.308062 0.688799 0.658122 0.022 Uiso 1 1 calc R . . . .
H11B H 0.333330 0.724366 0.744238 0.022 Uiso 1 1 calc R . . . .
C1 C 0.59899(15) 0.59933(17) 0.62441(15) 0.0206(6) Uani 1 1 d . . . . .
H1A H 0.648544 0.560042 0.619484 0.025 Uiso 1 1 calc R . . . .
H1B H 0.604098 0.632142 0.675111 0.025 Uiso 1 1 calc R . . . .
C6 C 0.38026(17) 0.33319(17) 0.74142(16) 0.0242(6) Uani 1 1 d . . . . .
H6 H 0.411812 0.279978 0.746418 0.029 Uiso 1 1 calc R . . . .
C9 C 0.28808(16) 0.48727(17) 0.72631(16) 0.0235(6) Uani 1 1 d . . . . .
H9 H 0.255555 0.539796 0.721163 0.028 Uiso 1 1 calc R . . . .
C7 C 0.32090(18) 0.35437(18) 0.79857(16) 0.0272(6) Uani 1 1 d . . . . .
H7 H 0.312430 0.316622 0.843044 0.033 Uiso 1 1 calc R . . . .
C8 C 0.27430(18) 0.43087(18) 0.79010(17) 0.0293(7) Uani 1 1 d . . . . .
H8 H 0.232426 0.445067 0.828227 0.035 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 S1 2.2426(7) . ?
Co1 S2 2.2501(7) . ?
Co1 N2 2.095(2) . ?
Co1 N1 2.096(2) . ?
S1 C1 1.825(2) . ?
S2 C21 1.834(3) . ?
N2 C13 1.501(3) . ?
N2 C20 1.487(3) . ?
N2 C12 1.494(3) . ?
N1 C10 1.488(3) . ?
N1 C3 1.511(3) . ?
N1 C2 1.494(3) . ?
C14 C13 1.519(3) . ?
C14 C19 1.397(3) . ?
C14 C15 1.388(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C18 1.384(3) . ?
C17 C16 1.383(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.523(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.390(3) . ?
C4 C3 1.512(3) . ?
C4 C5 1.398(4) . ?
C4 C9 1.390(3) . ?
C18 H18 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.391(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.527(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C16 H16 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.385(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.524(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.520(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C6 H6 0.9500 . ?
C6 C7 1.386(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.387(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(4) . ?
C8 H8 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Co1 S2 126.93(3) . . ?
N2 Co1 S1 119.01(6) . . ?
N2 Co1 S2 92.36(6) . . ?
N2 Co1 N1 104.36(8) . . ?
N1 Co1 S1 91.79(6) . . ?
N1 Co1 S2 122.47(6) . . ?
C1 S1 Co1 96.47(8) . . ?
C21 S2 Co1 94.66(8) . . ?
C13 N2 Co1 105.22(14) . . ?
C20 N2 Co1 105.19(14) . . ?
C20 N2 C13 111.98(18) . . ?
C20 N2 C12 109.83(18) . . ?
C12 N2 Co1 114.70(14) . . ?
C12 N2 C13 109.83(18) . . ?
C10 N1 Co1 106.44(14) . . ?
C10 N1 C3 111.62(18) . . ?
C10 N1 C2 109.90(18) . . ?
C3 N1 Co1 112.86(14) . . ?
C2 N1 Co1 106.25(14) . . ?
C2 N1 C3 109.59(18) . . ?
C19 C14 C13 121.5(2) . . ?
C15 C14 C13 119.8(2) . . ?
C15 C14 C19 118.6(2) . . ?
N2 C13 C14 116.22(19) . . ?
N2 C13 H13A 108.2 . . ?
N2 C13 H13B 108.2 . . ?
C14 C13 H13A 108.2 . . ?
C14 C13 H13B 108.2 . . ?
H13A C13 H13B 107.4 . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(2) . . ?
N2 C20 H20A 109.1 . . ?
N2 C20 H20B 109.1 . . ?
N2 C20 C21 112.47(19) . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.9(2) . . ?
C18 C19 H19 119.6 . . ?
C5 C4 C3 120.4(2) . . ?
C9 C4 C3 120.9(2) . . ?
C9 C4 C5 118.7(2) . . ?
C17 C18 C19 120.1(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
N1 C10 H10A 108.3 . . ?
N1 C10 H10B 108.3 . . ?
N1 C10 C11 115.77(19) . . ?
H10A C10 H10B 107.4 . . ?
C11 C10 H10A 108.3 . . ?
C11 C10 H10B 108.3 . . ?
S2 C21 H21A 109.2 . . ?
S2 C21 H21B 109.2 . . ?
C20 C21 S2 112.13(17) . . ?
C20 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
N1 C3 C4 114.49(19) . . ?
N1 C3 H3A 108.6 . . ?
N1 C3 H3B 108.6 . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C17 C16 C15 120.7(2) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
N2 C12 H12A 108.7 . . ?
N2 C12 H12B 108.7 . . ?
N2 C12 C11 114.4(2) . . ?
H12A C12 H12B 107.6 . . ?
C11 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
N1 C2 H2A 108.7 . . ?
N1 C2 H2B 108.7 . . ?
N1 C2 C1 114.1(2) . . ?
H2A C2 H2B 107.6 . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C10 C11 H11A 108.6 . . ?
C10 C11 H11B 108.6 . . ?
C12 C11 C10 114.7(2) . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
S1 C1 H1A 109.0 . . ?
S1 C1 H1B 109.0 . . ?
C2 C1 S1 112.93(17) . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.9(2) . . ?
C7 C6 H6 119.6 . . ?
C4 C9 H9 119.7 . . ?
C8 C9 C4 120.7(2) . . ?
C8 C9 H9 119.7 . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.2(2) . . ?
C8 C7 H7 120.4 . . ?
C9 C8 H8 119.8 . . ?
C7 C8 C9 120.5(3) . . ?
C7 C8 H8 119.8 . . ?

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 S1 C1 C2 24.59(19) . . . . ?
Co1 S2 C21 C20 -29.67(17) . . . . ?
Co1 N2 C13 C14 176.74(16) . . . . ?
Co1 N2 C20 C21 -47.8(2) . . . . ?
Co1 N2 C12 C11 -37.7(2) . . . . ?
Co1 N1 C10 C11 55.7(2) . . . . ?
Co1 N1 C3 C4 -176.53(16) . . . . ?
Co1 N1 C2 C1 44.4(2) . . . . ?
N2 C20 C21 S2 55.0(2) . . . . ?
N2 C12 C11 C10 69.3(3) . . . . ?
N1 C10 C11 C12 -84.2(3) . . . . ?
N1 C2 C1 S1 -48.4(3) . . . . ?
C14 C19 C18 C17 0.6(4) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C13 N2 C20 C21 66.0(2) . . . . ?
C13 N2 C12 C11 -155.9(2) . . . . ?
C13 C14 C19 C18 -176.7(2) . . . . ?
C13 C14 C15 C16 176.5(2) . . . . ?
C20 N2 C13 C14 63.0(3) . . . . ?
C20 N2 C12 C11 80.5(2) . . . . ?
C19 C14 C13 N2 -83.6(3) . . . . ?
C19 C14 C15 C16 0.5(4) . . . . ?
C4 C5 C6 C7 1.0(4) . . . . ?
C4 C9 C8 C7 0.0(4) . . . . ?
C18 C17 C16 C15 -0.2(4) . . . . ?
C15 C14 C13 N2 100.6(3) . . . . ?
C15 C14 C19 C18 -0.8(3) . . . . ?
C10 N1 C3 C4 -56.7(3) . . . . ?
C10 N1 C2 C1 -70.4(3) . . . . ?
C3 N1 C10 C11 -67.9(3) . . . . ?
C3 N1 C2 C1 166.6(2) . . . . ?
C3 C4 C5 C6 175.6(2) . . . . ?
C3 C4 C9 C8 -176.0(2) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C5 C4 C3 N1 -83.9(3) . . . . ?
C5 C4 C9 C8 2.1(4) . . . . ?
C5 C6 C7 C8 1.2(4) . . . . ?
C12 N2 C13 C14 -59.3(3) . . . . ?
C12 N2 C20 C21 -171.70(19) . . . . ?
C2 N1 C10 C11 170.3(2) . . . . ?
C2 N1 C3 C4 65.3(3) . . . . ?
C6 C7 C8 C9 -1.7(4) . . . . ?
C9 C4 C3 N1 94.3(3) . . . . ?
C9 C4 C5 C6 -2.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dcm Hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_mj_co_dabz
_database_code_depnum_ccdc_archive 'CCDC 2302282'
loop_
_audit_author_name
_audit_author_address
'MANISH JANA'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2023-10-19 deposited with the CCDC.	2023-12-15 downloaded from the CCDC.
;
_audit_creation_date             2023-10-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H52 Co2 N4 S4'
_chemical_formula_sum            'C40 H52 Co2 N4 S4'
_chemical_formula_weight         834.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co C H N S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   17.8761(3)
_cell_length_b                   13.6323(3)
_cell_length_c                   15.8821(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.083(2)
_cell_angle_gamma                90
_cell_volume                     3784.60(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12290
_cell_measurement_temperature    100.01(12)
_cell_measurement_theta_max      76.2960
_cell_measurement_theta_min      3.3560
_shelx_estimated_absorpt_T_max   0.803
_shelx_estimated_absorpt_T_min   0.523
_exptl_absorpt_coefficient_mu    9.195
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic greenish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1752
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0084
-1 0 0 0.0168
0 1 0 0.0208
0 -1 0 0.0092
0 0 -1 0.0351
0 0 1 0.0393

_exptl_crystal_size_max          0.081
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.025
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0004 0.0004 0.0001 0.0034 -0.0363 0.0803
-1.0004 -0.0004 -0.0001 -0.0034 0.0363 -0.0803
0.0009 0.9998 -0.0005 -0.0727 0.0776 0.0383
-0.0009 -0.9998 0.0005 0.0727 -0.0776 -0.0383
0.0016 -0.0004 -0.9998 0.0733 0.0665 0.0045
-0.0016 0.0004 0.9998 -0.0733 -0.0665 -0.0045

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31776
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.075
_diffrn_reflns_theta_min         4.113
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00  23.00   1.00   10.00    --  -47.69  98.00   6.00  102
  2  ω     -5.00  79.00   1.00   10.00    --   47.69 -98.00-100.00   84
  3  ω    -80.00 -21.00   1.00   20.00    --  -91.75  98.00   6.00   59
  4  ω   -162.00 -86.00   1.00   20.00    --  -91.75 -98.00-100.00   76
  5  ω     36.00 106.00   1.00   20.00    --  106.12 -98.00-100.00   70
  6  ω    106.00 177.00   1.00   20.00    --  106.12  98.00   6.00   71
  7  ω    -43.00  25.00   1.00   10.00    --  -47.69  38.00 -30.00   68
  8  ω    -26.00  28.00   1.00   10.00    --  -47.69  19.00 -90.00   54
  9  ω   -118.00 -73.00   1.00   10.00    --  -47.69-126.00  60.00   45
 10  ω    -27.00  26.00   1.00   10.00    --   47.69 -19.00   0.00   53
 11  ω    -27.00  26.00   1.00   10.00    --   47.69 -19.00-120.00   53
 12  ω     25.00 120.00   1.00   10.00    --   47.69  77.00   0.00   95
 13  ω    -50.00 -20.00   1.00   20.00    --  -91.75  45.00 -60.00   30
 14  ω   -163.00 -78.00   1.00   20.00    --  -91.75 -51.00 -50.65   85
 15  ω    -87.00 -21.00   1.00   20.00    --  -91.75 126.00-120.00   66
 16  ω    -50.00 -20.00   1.00   20.00    --  -91.75  45.00 150.00   30
 17  ω    -50.00 -20.00   1.00   20.00    --  -91.75  45.00-120.00   30
 18  ω   -163.00 -77.00   1.00   20.00    --  -91.75 -57.00 168.24   86
 19  ω    -50.00 -20.00   1.00   20.00    --  -91.75  45.00   0.00   30
 20  ω   -163.00 -79.00   1.00   20.00    --  -91.75 -45.00-150.00   84
 21  ω    -50.00 -20.00   1.00   20.00    --  -91.75  45.00  30.00   30
 22  ω    -50.00 -20.00   1.00   20.00    --  -91.75  45.00-150.00   30
 23  ω    -50.00 -20.00   1.00   20.00    --  -91.75  45.00 -30.00   30
 24  ω    -71.00 -19.00   1.00   20.00    --  -91.75  61.00  60.00   52
 25  ω   -163.00 -70.00   1.00   20.00    --  -91.75 -74.00 -51.13   93
 26  ω    -71.00 -19.00   1.00   20.00    --  -91.75  61.00   0.00   52
 27  ω   -166.00 -79.00   1.00   20.00    --  -91.75 -30.00-180.00   87
 28  ω     34.00 105.00   1.00   20.00    --  106.12 -95.00  30.00   71
 29  ω     95.00 177.00   1.00   20.00    --  106.12 126.00-180.00   82
 30  ω     34.00 105.00   1.00   20.00    --  106.12 -77.00  90.00   71
 31  ω     94.00 178.00   1.00   20.00    --  106.12  30.00 150.00   84
 32  ω     34.00 105.00   1.00   20.00    --  106.12 -95.00   0.00   71
 33  ω     34.00 105.00   1.00   20.00    --  106.12 -95.00-150.00   71
 34  ω     34.00  71.00   1.00   20.00    --  106.12 -61.00-180.00   37
 35  ω     34.00  71.00   1.00   20.00    --  106.12 -61.00  30.00   37
 36  ω     94.00 178.00   1.00   20.00    --  106.12  45.00-180.00   84
 37  ω     36.00 112.00   1.00   20.00    --  106.12-126.00 120.00   76
 38  ω     34.00  71.00   1.00   20.00    --  106.12 -61.00 -90.00   37
 39  ω     37.00 108.00   1.00   20.00    --  106.12-108.00   7.09   71
 40  ω     34.00 105.00   1.00   20.00    --  106.12 -95.00 -60.00   71
 41  ω     34.00 105.00   1.00   20.00    --  106.12 -95.00 -90.00   71
 42  ω     37.00 108.00   1.00   20.00    --  106.12-108.00-169.38   71
 43  ω     39.00  70.00   1.00   20.00    --  106.12 -61.00  90.00   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0034239000
_diffrn_orient_matrix_UB_12      -0.0727658000
_diffrn_orient_matrix_UB_13      -0.0733237000
_diffrn_orient_matrix_UB_21      -0.0363025000
_diffrn_orient_matrix_UB_22      0.0775936000
_diffrn_orient_matrix_UB_23      -0.0665751000
_diffrn_orient_matrix_UB_31      0.0802392000
_diffrn_orient_matrix_UB_32      0.0382005000
_diffrn_orient_matrix_UB_33      -0.0044100000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3177
_reflns_number_total             3587
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0378P)²+10.8230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0988
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.72975(3) 0.33948(3) 0.68262(3) 0.02123(14) Uani 1 1 d . . . . .
S1 S 0.82948(4) 0.42949(6) 0.65663(5) 0.02877(18) Uani 1 1 d . . . . .
S2 S 0.78715(4) 0.17754(5) 0.67249(4) 0.02277(17) Uani 1 1 d . . . . .
N1 N 0.65820(14) 0.48191(18) 0.64607(15) 0.0246(5) Uani 1 1 d . . . . .
N2 N 0.62803(13) 0.27741(17) 0.60372(15) 0.0217(5) Uani 1 1 d . . . . .
C1 C 0.78397(18) 0.5478(2) 0.6303(2) 0.0305(7) Uani 1 1 d . . . . .
H1A H 0.788826 0.587562 0.683308 0.037 Uiso 1 1 calc R U . . .
H1B H 0.809989 0.583332 0.590166 0.037 Uiso 1 1 calc R U . . .
C2 C 0.70021(17) 0.5349(2) 0.5891(2) 0.0267(6) Uani 1 1 d . . . . .
H2A H 0.676592 0.600131 0.575036 0.032 Uiso 1 1 calc R U . . .
H2B H 0.695736 0.497966 0.534539 0.032 Uiso 1 1 calc R U . . .
C3 C 0.58278(17) 0.4497(2) 0.59625(19) 0.0256(6) Uani 1 1 d . . . . .
H3A H 0.560230 0.502471 0.556002 0.031 Uiso 1 1 calc R U . . .
H3B H 0.547974 0.437524 0.636091 0.031 Uiso 1 1 calc R U . . .
C4 C 0.59003(17) 0.3570(2) 0.54577(19) 0.0244(6) Uani 1 1 d . . . . .
H4A H 0.538538 0.334930 0.515876 0.029 Uiso 1 1 calc R U . . .
H4B H 0.620260 0.371054 0.501580 0.029 Uiso 1 1 calc R U . . .
C5 C 0.65091(17) 0.1970(2) 0.55132(18) 0.0239(6) Uani 1 1 d . . . . .
H5A H 0.678324 0.225272 0.508943 0.029 Uiso 1 1 calc R U . . .
H5B H 0.604369 0.163935 0.518955 0.029 Uiso 1 1 calc R U . . .
C6 C 0.70222(16) 0.1211(2) 0.60599(19) 0.0261(6) Uani 1 1 d . . . . .
H6A H 0.718237 0.071528 0.567755 0.031 Uiso 1 1 calc R U . . .
H6B H 0.672857 0.087011 0.643626 0.031 Uiso 1 1 calc R U . . .
C7 C 0.64975(18) 0.5434(2) 0.72124(19) 0.0262(6) Uani 1 1 d . . . . .
H7A H 0.701300 0.556676 0.756559 0.031 Uiso 1 1 calc R U . . .
H7B H 0.621130 0.505294 0.757199 0.031 Uiso 1 1 calc R U . . .
C8 C 0.60931(19) 0.6402(2) 0.6983(2) 0.0299(7) Uani 1 1 d . . . . .
C9 C 0.6506(2) 0.7250(2) 0.6893(2) 0.0385(8) Uani 1 1 d . . . . .
H9 H 0.704836 0.721941 0.698505 0.046 Uiso 1 1 calc R U . . .
C10 C 0.6137(2) 0.8140(3) 0.6670(3) 0.0456(9) Uani 1 1 d . . . . .
H10 H 0.642532 0.871164 0.660979 0.055 Uiso 1 1 calc R U . . .
C11 C 0.5358(2) 0.8187(3) 0.6537(2) 0.0416(9) Uani 1 1 d . . . . .
H11 H 0.510687 0.879763 0.639865 0.050 Uiso 1 1 calc R U . . .
C12 C 0.4936(2) 0.7365(2) 0.6603(2) 0.0348(8) Uani 1 1 d . . . . .
H12 H 0.439325 0.739992 0.649198 0.042 Uiso 1 1 calc R U . . .
C13 C 0.53081(19) 0.6472(2) 0.6833(2) 0.0316(7) Uani 1 1 d . . . . .
H13 H 0.501396 0.590422 0.688660 0.038 Uiso 1 1 calc R U . . .
C14 C 0.57750(16) 0.2410(2) 0.66193(18) 0.0231(6) Uani 1 1 d . . . . .
H14A H 0.567418 0.296526 0.698171 0.028 Uiso 1 1 calc R U . . .
H14B H 0.606316 0.190980 0.700917 0.028 Uiso 1 1 calc R U . . .
C15 C 0.50148(17) 0.1970(2) 0.61885(19) 0.0263(6) Uani 1 1 d . . . . .
C16 C 0.43535(17) 0.2537(2) 0.6015(2) 0.0316(7) Uani 1 1 d . . . . .
H16 H 0.438533 0.322105 0.613295 0.038 Uiso 1 1 calc R U . . .
C17 C 0.3652(2) 0.2121(3) 0.5674(3) 0.0442(9) Uani 1 1 d . . . . .
H17 H 0.320429 0.251633 0.556313 0.053 Uiso 1 1 calc R U . . .
C18 C 0.3601(2) 0.1125(3) 0.5492(3) 0.0451(9) Uani 1 1 d . . . . .
H18 H 0.311936 0.083716 0.525328 0.054 Uiso 1 1 calc R U . . .
C19 C 0.4249(2) 0.0559(3) 0.5659(3) 0.0421(9) Uani 1 1 d . . . . .
H19 H 0.421500 -0.012378 0.553621 0.051 Uiso 1 1 calc R U . . .
C20 C 0.49522(18) 0.0976(2) 0.6007(2) 0.0322(7) Uani 1 1 d . . . . .
H20 H 0.539699 0.057563 0.612216 0.039 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 S1 2.2721(8) . ?
Co1 S2 2.4538(8) . ?
Co1 S2 2.3940(8) 7_656 ?
Co1 N1 2.331(2) . ?
Co1 N2 2.154(2) . ?
S1 C1 1.816(3) . ?
S2 C6 1.828(3) . ?
N1 C2 1.480(4) . ?
N1 C3 1.480(4) . ?
N1 C7 1.492(4) . ?
N2 C4 1.491(4) . ?
N2 C5 1.485(4) . ?
N2 C14 1.506(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.514(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.517(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.527(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.513(4) . ?
C8 C9 1.395(5) . ?
C8 C13 1.377(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.366(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.367(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.398(4) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.512(4) . ?
C15 C16 1.391(4) . ?
C15 C20 1.385(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(5) . ?
C20 H20 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Co1 S2 119.25(3) . 7_656 ?
S1 Co1 S2 96.85(3) . . ?
S1 Co1 N1 85.15(6) . . ?
S2 Co1 S2 96.57(3) 7_656 . ?
N1 Co1 S2 98.46(6) . 7_656 ?
N1 Co1 S2 161.51(7) . . ?
N2 Co1 S1 134.87(7) . . ?
N2 Co1 S2 85.53(7) . . ?
N2 Co1 S2 105.08(6) . 7_656 ?
N2 Co1 N1 80.21(9) . . ?
C1 S1 Co1 101.01(10) . . ?
Co1 S2 Co1 83.43(3) 7_656 . ?
C6 S2 Co1 104.95(10) . 7_656 ?
C6 S2 Co1 96.23(10) . . ?
C2 N1 Co1 103.68(17) . . ?
C2 N1 C3 109.9(2) . . ?
C2 N1 C7 111.4(2) . . ?
C3 N1 Co1 106.10(17) . . ?
C3 N1 C7 111.2(2) . . ?
C7 N1 Co1 114.26(17) . . ?
C4 N2 Co1 107.06(17) . . ?
C4 N2 C14 111.4(2) . . ?
C5 N2 Co1 108.55(17) . . ?
C5 N2 C4 109.6(2) . . ?
C5 N2 C14 111.8(2) . . ?
C14 N2 Co1 108.31(16) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 S1 110.5(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N1 C2 C1 112.0(2) . . ?
N1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N1 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
N1 C3 C4 111.1(2) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
N2 C4 C3 111.0(2) . . ?
N2 C4 H4A 109.4 . . ?
N2 C4 H4B 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N2 C5 H5A 109.1 . . ?
N2 C5 H5B 109.1 . . ?
N2 C5 C6 112.6(2) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
S2 C6 H6A 109.3 . . ?
S2 C6 H6B 109.3 . . ?
C5 C6 S2 111.8(2) . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
N1 C7 H7A 108.5 . . ?
N1 C7 H7B 108.5 . . ?
N1 C7 C8 114.9(2) . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
C9 C8 C7 120.7(3) . . ?
C13 C8 C7 121.4(3) . . ?
C13 C8 C9 117.8(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.5(3) . . ?
C13 C12 H12 120.2 . . ?
C8 C13 C12 121.2(3) . . ?
C8 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
N2 C14 H14A 108.1 . . ?
N2 C14 H14B 108.1 . . ?
N2 C14 C15 116.8(2) . . ?
H14A C14 H14B 107.3 . . ?
C15 C14 H14A 108.1 . . ?
C15 C14 H14B 108.1 . . ?
C16 C15 C14 121.0(3) . . ?
C20 C15 C14 120.5(3) . . ?
C20 C15 C16 118.3(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 120.8(3) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 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 S1 C1 C2 -30.2(2) . . . . ?
Co1 S2 C6 C5 27.1(2) . . . . ?
Co1 S2 C6 C5 111.92(19) 7_656 . . . ?
Co1 N1 C2 C1 -53.1(3) . . . . ?
Co1 N1 C3 C4 -31.3(3) . . . . ?
Co1 N1 C7 C8 175.0(2) . . . . ?
Co1 N2 C4 C3 -49.1(3) . . . . ?
Co1 N2 C5 C6 53.5(3) . . . . ?
Co1 N2 C14 C15 178.3(2) . . . . ?
S1 C1 C2 N1 59.1(3) . . . . ?
N1 C3 C4 N2 55.8(3) . . . . ?
N1 C7 C8 C9 -91.7(4) . . . . ?
N1 C7 C8 C13 86.4(4) . . . . ?
N2 C5 C6 S2 -55.6(3) . . . . ?
N2 C14 C15 C16 -94.3(3) . . . . ?
N2 C14 C15 C20 89.9(3) . . . . ?
C2 N1 C3 C4 80.2(3) . . . . ?
C2 N1 C7 C8 57.9(3) . . . . ?
C3 N1 C2 C1 -166.1(2) . . . . ?
C3 N1 C7 C8 -65.0(3) . . . . ?
C4 N2 C5 C6 170.1(2) . . . . ?
C4 N2 C14 C15 60.8(3) . . . . ?
C5 N2 C4 C3 -166.6(2) . . . . ?
C5 N2 C14 C15 -62.1(3) . . . . ?
C7 N1 C2 C1 70.2(3) . . . . ?
C7 N1 C3 C4 -156.1(2) . . . . ?
C7 C8 C9 C10 179.0(3) . . . . ?
C7 C8 C13 C12 -178.6(3) . . . . ?
C8 C9 C10 C11 0.1(6) . . . . ?
C9 C8 C13 C12 -0.4(5) . . . . ?
C9 C10 C11 C12 -1.5(6) . . . . ?
C10 C11 C12 C13 2.0(5) . . . . ?
C11 C12 C13 C8 -1.0(5) . . . . ?
C13 C8 C9 C10 0.9(5) . . . . ?
C14 N2 C4 C3 69.2(3) . . . . ?
C14 N2 C5 C6 -65.9(3) . . . . ?
C14 C15 C16 C17 -175.7(3) . . . . ?
C14 C15 C20 C19 176.1(3) . . . . ?
C15 C16 C17 C18 -0.6(6) . . . . ?
C16 C15 C20 C19 0.1(5) . . . . ?
C16 C17 C18 C19 0.5(6) . . . . ?
C17 C18 C19 C20 -0.1(6) . . . . ?
C18 C19 C20 C15 -0.2(6) . . . . ?
C20 C15 C16 C17 0.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.030
_oxdiff_exptl_absorpt_empirical_full_min 0.446
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMF ETHER'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive
####################################################################### 
# 
# 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_mj_co_dabz_w_co_4_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2302283'
loop_
_audit_author_name
_audit_author_address
'MANISH JANA'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2023-10-19 deposited with the CCDC.	2023-12-15 downloaded from the CCDC.
;
_audit_creation_date             2023-10-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H33 Co N3 O5 S2 W, C4 H10 O'
_chemical_formula_sum            'C31 H43 Co N3 O6 S2 W'
_chemical_formula_weight         860.58
_chemical_melting_point          ?
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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.2062(12)
_cell_length_b                   14.5330(13)
_cell_length_c                   18.5933(17)
_cell_angle_alpha                90
_cell_angle_beta                 105.716(2)
_cell_angle_gamma                90
_cell_volume                     3435.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9768
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      25.054
_cell_measurement_theta_min      2.199
_shelx_estimated_absorpt_T_max   0.502
_shelx_estimated_absorpt_T_min   0.240
_exptl_absorpt_coefficient_mu    3.995
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1307 before and 0.0754 after correction.
The Ratio of minimum to maximum transmission is 0.6718.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic orangish brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61741
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.055
_diffrn_reflns_theta_max         25.055
_diffrn_reflns_theta_min         2.276
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5672
_reflns_number_total             6066
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.821
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6066
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+13.7919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0711
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C6A \\sim N2-C6B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C14B) = Uanis(C14A)
Uanis(C15B) = Uanis(C15A)
Uanis(C26B) = Uanis(C26A)
Uanis(C6A) = Uanis(C6B)
Uanis(C5A) = Uanis(C5B)
Uanis(C6B) = Uanis(C6A) = Uanis(C23)
Uanis(C5B) = Uanis(C5A) = Uanis(C24)
4. Others
 Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(C14B)=Sof(H14C)=
 Sof(H14D)=Sof(C15B)=Sof(H15C)=Sof(H15D)=Sof(C26B)=Sof(H26D)=Sof(H26E)=
 Sof(H26F)=1-FVAR(1)
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C14A)=Sof(H14A)=
 Sof(H14B)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(C26A)=Sof(H26A)=Sof(H26B)=
 Sof(H26C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C5A(H5AA,H5AB), C5B(H5BA,H5BB), C6A(H6AA,H6AB), C6B(H6BA,H6BB), C7(H7A,H7B),
 C14A(H14A,H14B), C14B(H14C,H14D), C15A(H15A,H15B), C15B(H15C,H15D), C16(H16A,
 H16B), C23(H23A,H23B), C24(H24A,H24B), C29(HC,HD), C30(HE,HF)
5.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C18(H18), C19(H19), C20(H20),
 C21(H21), C22(H22)
5.c Idealised Me refined as rotating group:
 C26A(H26A,H26B,H26C), C26B(H26D,H26E,H26F), C28(H,HA,HB), C31(HG,HH,HI)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
W1 W 0.26659(2) 0.05300(2) 0.68709(2) 0.01665(7) Uani 1 1 d . . . . .
Co1 Co 0.29958(4) 0.19598(3) 0.55505(3) 0.01699(12) Uani 1 1 d . . . . .
S1 S 0.36574(9) 0.20557(7) 0.68503(6) 0.0251(2) Uani 1 1 d . . . . .
S2 S 0.30558(10) 0.03550(7) 0.55842(6) 0.0295(2) Uani 1 1 d . . . . .
O1 O 0.3932(2) 0.25001(19) 0.49599(16) 0.0228(6) Uani 1 1 d . . . . .
O2 O 0.0273(2) 0.1123(2) 0.63823(16) 0.0274(7) Uani 1 1 d . . . . .
O3 O 0.2326(2) 0.0778(2) 0.84553(16) 0.0280(7) Uani 1 1 d . . . . .
O4 O 0.1741(3) -0.1457(2) 0.67029(19) 0.0398(8) Uani 1 1 d . . . . .
O5 O 0.4852(3) -0.0374(2) 0.7723(2) 0.0383(8) Uani 1 1 d . . . . .
N1 N 0.2215(3) 0.3251(2) 0.5644(2) 0.0326(9) Uani 1 1 d . . . . .
N2 N 0.1609(3) 0.1769(3) 0.4595(2) 0.0318(9) Uani 1 1 d D . . . .
N3 N 0.5016(3) 0.2440(2) 0.4213(2) 0.0243(7) Uani 1 1 d . . . . .
C1 C 0.1163(3) 0.0953(3) 0.6523(2) 0.0201(8) Uani 1 1 d . . . . .
C2 C 0.2473(3) 0.0691(3) 0.7865(2) 0.0209(8) Uani 1 1 d . . . . .
C3 C 0.2082(3) -0.0715(3) 0.6776(2) 0.0240(9) Uani 1 1 d . . . . .
C4 C 0.4091(3) -0.0032(3) 0.7385(2) 0.0243(9) Uani 1 1 d . . . . .
C5A C 0.1715(12) 0.0204(8) 0.4890(7) 0.0393(11) Uani 0.510(6) 1 d . . P A 1
H5AA H 0.182924 -0.002526 0.441696 0.047 Uiso 0.510(6) 1 calc R U P A 1
H5AB H 0.133816 -0.028563 0.508369 0.047 Uiso 0.510(6) 1 calc R U P A 1
C5B C 0.1969(12) 0.0005(8) 0.4846(7) 0.0393(11) Uani 0.490(6) 1 d . . P A 2
H5BA H 0.219502 -0.011831 0.438895 0.047 Uiso 0.490(6) 1 calc R U P A 2
H5BB H 0.165316 -0.056293 0.498438 0.047 Uiso 0.490(6) 1 calc R U P A 2
C6A C 0.1007(9) 0.1012(7) 0.4709(8) 0.0360(10) Uani 0.510(6) 1 d D . P A 1
H6AA H 0.043091 0.089044 0.425292 0.043 Uiso 0.510(6) 1 calc R U P A 1
H6AB H 0.069271 0.114040 0.512563 0.043 Uiso 0.510(6) 1 calc R U P A 1
C6B C 0.1203(9) 0.0761(7) 0.4714(8) 0.0360(10) Uani 0.490(6) 1 d D . P A 2
H6BA H 0.089611 0.078477 0.514444 0.043 Uiso 0.490(6) 1 calc R U P A 2
H6BB H 0.062556 0.060365 0.426773 0.043 Uiso 0.490(6) 1 calc R U P A 2
C7 C 0.1936(3) 0.1745(3) 0.3889(2) 0.0242(9) Uani 1 1 d . . . . .
H7A H 0.248634 0.126844 0.393839 0.029 Uiso 1 1 calc R U . . .
H7B H 0.225660 0.234496 0.382782 0.029 Uiso 1 1 calc R U . . .
C8 C 0.1064(3) 0.1548(3) 0.3186(2) 0.0275(9) Uani 1 1 d . . . . .
C9 C 0.0861(4) 0.0654(3) 0.2927(2) 0.0344(11) Uani 1 1 d . . . . .
H9 H 0.129790 0.016597 0.317446 0.041 Uiso 1 1 calc R U . . .
C10 C 0.0026(5) 0.0465(4) 0.2309(3) 0.0463(15) Uani 1 1 d . . . . .
H10 H -0.011277 -0.015006 0.213801 0.056 Uiso 1 1 calc R U . . .
C11 C -0.0598(5) 0.1170(4) 0.1947(3) 0.0521(16) Uani 1 1 d . . . . .
H11 H -0.118509 0.103760 0.153523 0.062 Uiso 1 1 calc R U . . .
C12 C -0.0380(4) 0.2061(4) 0.2173(3) 0.0485(15) Uani 1 1 d . . . . .
H12 H -0.079800 0.254769 0.190518 0.058 Uiso 1 1 calc R U . . .
C13 C 0.0450(4) 0.2256(4) 0.2793(3) 0.0364(11) Uani 1 1 d . . . . .
H13 H 0.059807 0.287512 0.294932 0.044 Uiso 1 1 calc R U . . .
C14A C 0.1103(6) 0.2778(6) 0.4497(5) 0.0234(14) Uani 0.510(6) 1 d . . P A 1
H14A H 0.113614 0.299719 0.399935 0.028 Uiso 0.510(6) 1 calc R U P A 1
H14B H 0.034842 0.269660 0.446560 0.028 Uiso 0.510(6) 1 calc R U P A 1
C14B C 0.0819(7) 0.2411(7) 0.4698(5) 0.0234(14) Uani 0.490(6) 1 d . . P A 2
H14C H 0.048996 0.268959 0.420446 0.028 Uiso 0.490(6) 1 calc R U P A 2
H14D H 0.026696 0.204276 0.483330 0.028 Uiso 0.490(6) 1 calc R U P A 2
C15A C 0.1379(6) 0.3348(6) 0.4884(5) 0.0236(13) Uani 0.510(6) 1 d . . P A 1
H15A H 0.074663 0.361313 0.499307 0.028 Uiso 0.510(6) 1 calc R U P A 1
H15B H 0.164809 0.382220 0.460022 0.028 Uiso 0.510(6) 1 calc R U P A 1
C15B C 0.1083(7) 0.3150(6) 0.5225(5) 0.0236(13) Uani 0.490(6) 1 d . . P A 2
H15C H 0.067070 0.307185 0.559320 0.028 Uiso 0.490(6) 1 calc R U P A 2
H15D H 0.085026 0.373243 0.495419 0.028 Uiso 0.490(6) 1 calc R U P A 2
C16 C 0.2927(4) 0.4037(3) 0.5617(2) 0.0265(9) Uani 1 1 d . . . . .
H16A H 0.313700 0.399506 0.514532 0.032 Uiso 1 1 calc R U . . .
H16B H 0.357296 0.396796 0.603365 0.032 Uiso 1 1 calc R U . . .
C17 C 0.2482(3) 0.4988(3) 0.5663(2) 0.0270(9) Uani 1 1 d . . . . .
C18 C 0.1989(6) 0.5454(4) 0.5019(3) 0.0595(19) Uani 1 1 d . . . . .
H18 H 0.191832 0.516826 0.454882 0.071 Uiso 1 1 calc R U . . .
C19 C 0.1592(6) 0.6340(4) 0.5046(3) 0.0573(17) Uani 1 1 d . . . . .
H19 H 0.123446 0.664270 0.459615 0.069 Uiso 1 1 calc R U . . .
C20 C 0.1715(4) 0.6768(3) 0.5712(3) 0.0359(11) Uani 1 1 d . . . . .
H20 H 0.146302 0.737765 0.573050 0.043 Uiso 1 1 calc R U . . .
C21 C 0.2206(4) 0.6315(3) 0.6354(3) 0.0366(11) Uani 1 1 d . . . . .
H21 H 0.229232 0.661123 0.682218 0.044 Uiso 1 1 calc R U . . .
C22 C 0.2582(4) 0.5423(3) 0.6332(3) 0.0297(10) Uani 1 1 d . . . . .
H22 H 0.291174 0.511435 0.678555 0.036 Uiso 1 1 calc R U . . .
C23 C 0.1937(4) 0.3227(3) 0.6353(3) 0.0360(10) Uani 1 1 d . . . . .
H23A H 0.139446 0.274901 0.632619 0.043 Uiso 1 1 calc R U . . .
H23B H 0.162922 0.382775 0.643149 0.043 Uiso 1 1 calc R U . . .
C24 C 0.2870(5) 0.3028(3) 0.7012(3) 0.0393(11) Uani 1 1 d . . . . .
H24A H 0.261430 0.289693 0.745567 0.047 Uiso 1 1 calc R U . . .
H24B H 0.332137 0.358240 0.712323 0.047 Uiso 1 1 calc R U . . .
C25 C 0.4525(3) 0.2072(3) 0.4667(2) 0.0215(8) Uani 1 1 d . . . . .
H25 H 0.463(4) 0.144(3) 0.476(2) 0.026 Uiso 1 1 d . U . . .
C26A C 0.555(2) 0.187(3) 0.3780(18) 0.045(5) Uani 0.510(6) 1 d . . P A 1
H26A H 0.550551 0.121975 0.391183 0.067 Uiso 0.510(6) 1 calc R U P A 1
H26B H 0.629505 0.204925 0.389335 0.067 Uiso 0.510(6) 1 calc R U P A 1
H26C H 0.521978 0.195313 0.324526 0.067 Uiso 0.510(6) 1 calc R U P A 1
C26B C 0.586(2) 0.196(3) 0.399(2) 0.045(5) Uani 0.490(6) 1 d . . P A 2
H26D H 0.597752 0.135877 0.423915 0.067 Uiso 0.490(6) 1 calc R U P A 2
H26E H 0.650743 0.232658 0.414796 0.067 Uiso 0.490(6) 1 calc R U P A 2
H26F H 0.566251 0.187970 0.345147 0.067 Uiso 0.490(6) 1 calc R U P A 2
C27 C 0.4911(4) 0.3406(3) 0.4013(3) 0.0301(10) Uani 1 1 d . . . . .
H27A H 0.444(4) 0.369(4) 0.427(3) 0.045 Uiso 1 1 d . U . . .
H27B H 0.464(4) 0.347(4) 0.351(3) 0.045 Uiso 1 1 d . U . . .
H27C H 0.558(5) 0.368(4) 0.423(3) 0.045 Uiso 1 1 d . U . . .
O6 O 0.6235(3) 0.1857(3) 0.6215(2) 0.0533(10) Uani 1 1 d . . . . .
C28 C 0.6253(7) 0.3490(6) 0.6043(5) 0.083(2) Uani 1 1 d . . . . .
H H 0.664653 0.336235 0.567663 0.125 Uiso 1 1 calc R U . . .
HA H 0.651111 0.406196 0.630877 0.125 Uiso 1 1 calc R U . . .
HB H 0.550361 0.355452 0.578479 0.125 Uiso 1 1 calc R U . . .
C29 C 0.6403(5) 0.2699(4) 0.6600(3) 0.0516(14) Uani 1 1 d . . . . .
HC H 0.712551 0.271604 0.693761 0.062 Uiso 1 1 calc R U . . .
HD H 0.590131 0.276250 0.690763 0.062 Uiso 1 1 calc R U . . .
C30 C 0.6317(5) 0.1073(4) 0.6641(3) 0.0548(16) Uani 1 1 d . . . . .
HE H 0.584858 0.114167 0.697308 0.066 Uiso 1 1 calc R U . . .
HF H 0.704697 0.103416 0.696546 0.066 Uiso 1 1 calc R U . . .
C31 C 0.6078(5) 0.0240(4) 0.6262(3) 0.0536(15) Uani 1 1 d . . . . .
HG H 0.643081 0.021069 0.586203 0.080 Uiso 1 1 calc R U . . .
HH H 0.531557 0.019448 0.604651 0.080 Uiso 1 1 calc R U . . .
HI H 0.631933 -0.026987 0.661124 0.080 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
W1 S1 2.5807(10) . ?
W1 S2 2.5926(10) . ?
W1 C1 2.010(4) . ?
W1 C2 1.946(4) . ?
W1 C3 1.956(4) . ?
W1 C4 2.036(4) . ?
Co1 S1 2.3408(11) . ?
Co1 S2 2.3340(12) . ?
Co1 O1 2.021(3) . ?
Co1 N1 2.171(4) . ?
Co1 N2 2.197(4) . ?
S1 C24 1.828(5) . ?
S2 C5A 1.900(15) . ?
S2 C5B 1.771(15) . ?
O1 C25 1.236(5) . ?
O2 C1 1.160(5) . ?
O3 C2 1.173(5) . ?
O4 C3 1.162(5) . ?
O5 C4 1.145(5) . ?
N1 C15A 1.546(9) . ?
N1 C15B 1.494(9) . ?
N1 C16 1.490(6) . ?
N1 C23 1.461(6) . ?
N2 C6A 1.406(10) . ?
N2 C6B 1.596(10) . ?
N2 C7 1.490(5) . ?
N2 C14A 1.601(9) . ?
N2 C14B 1.450(9) . ?
N3 C25 1.311(5) . ?
N3 C26A 1.47(4) . ?
N3 C26B 1.46(4) . ?
N3 C27 1.450(6) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.482(16) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.468(16) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.516(6) . ?
C8 C9 1.387(6) . ?
C8 C13 1.389(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.372(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.369(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(7) . ?
C13 H13 0.9500 . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C15A 1.094(12) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C14B C15B 1.431(12) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.513(6) . ?
C17 C18 1.376(7) . ?
C17 C22 1.370(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.356(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.365(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(6) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.512(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 0.93(5) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27 H27A 0.97(6) . ?
C27 H27B 0.92(6) . ?
C27 H27C 0.95(6) . ?
O6 C29 1.404(7) . ?
O6 C30 1.376(7) . ?
C28 H 0.9800 . ?
C28 HA 0.9800 . ?
C28 HB 0.9800 . ?
C28 C29 1.525(10) . ?
C29 HC 0.9900 . ?
C29 HD 0.9900 . ?
C30 HE 0.9900 . ?
C30 HF 0.9900 . ?
C30 C31 1.393(9) . ?
C31 HG 0.9800 . ?
C31 HH 0.9800 . ?
C31 HI 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 W1 S2 80.92(3) . . ?
C1 W1 S1 101.15(11) . . ?
C1 W1 S2 99.11(11) . . ?
C1 W1 C4 168.57(16) . . ?
C2 W1 S1 96.21(11) . . ?
C2 W1 S2 176.02(12) . . ?
C2 W1 C1 84.12(16) . . ?
C2 W1 C3 92.68(16) . . ?
C2 W1 C4 86.83(17) . . ?
C3 W1 S1 169.34(12) . . ?
C3 W1 S2 89.90(12) . . ?
C3 W1 C1 85.57(17) . . ?
C3 W1 C4 87.89(17) . . ?
C4 W1 S1 86.75(12) . . ?
C4 W1 S2 90.24(12) . . ?
S2 Co1 S1 91.80(4) . . ?
O1 Co1 S1 115.19(9) . . ?
O1 Co1 S2 112.43(8) . . ?
O1 Co1 N1 94.68(14) . . ?
O1 Co1 N2 96.22(14) . . ?
N1 Co1 S1 85.32(11) . . ?
N1 Co1 S2 151.05(11) . . ?
N1 Co1 N2 82.16(14) . . ?
N2 Co1 S1 147.00(11) . . ?
N2 Co1 S2 84.85(11) . . ?
Co1 S1 W1 85.14(3) . . ?
C24 S1 W1 110.38(17) . . ?
C24 S1 Co1 98.42(16) . . ?
Co1 S2 W1 85.00(4) . . ?
C5A S2 W1 104.9(3) . . ?
C5A S2 Co1 94.5(3) . . ?
C5B S2 W1 114.9(4) . . ?
C5B S2 Co1 104.6(4) . . ?
C25 O1 Co1 126.7(3) . . ?
C15A N1 Co1 104.0(3) . . ?
C15B N1 Co1 107.7(4) . . ?
C16 N1 Co1 110.0(3) . . ?
C16 N1 C15A 101.5(4) . . ?
C16 N1 C15B 127.5(5) . . ?
C23 N1 Co1 107.0(3) . . ?
C23 N1 C15A 122.4(5) . . ?
C23 N1 C15B 90.5(5) . . ?
C23 N1 C16 111.3(3) . . ?
C6A N2 Co1 111.0(6) . . ?
C6A N2 C7 115.2(6) . . ?
C6A N2 C14A 119.9(6) . . ?
C6B N2 Co1 104.0(6) . . ?
C7 N2 Co1 109.8(3) . . ?
C7 N2 C6B 106.8(5) . . ?
C7 N2 C14A 97.6(4) . . ?
C14A N2 Co1 101.9(3) . . ?
C14B N2 Co1 106.5(4) . . ?
C14B N2 C6B 107.0(6) . . ?
C14B N2 C7 121.5(5) . . ?
C25 N3 C26A 121.4(16) . . ?
C25 N3 C26B 122.3(17) . . ?
C25 N3 C27 121.9(4) . . ?
C27 N3 C26A 115.8(16) . . ?
C27 N3 C26B 114.7(17) . . ?
O2 C1 W1 171.9(3) . . ?
O3 C2 W1 178.0(4) . . ?
O4 C3 W1 178.3(4) . . ?
O5 C4 W1 173.8(4) . . ?
S2 C5A H5AA 107.7 . . ?
S2 C5A H5AB 107.7 . . ?
H5AA C5A H5AB 107.1 . . ?
C6A C5A S2 118.5(8) . . ?
C6A C5A H5AA 107.7 . . ?
C6A C5A H5AB 107.7 . . ?
S2 C5B H5BA 110.3 . . ?
S2 C5B H5BB 110.3 . . ?
H5BA C5B H5BB 108.6 . . ?
C6B C5B S2 106.9(8) . . ?
C6B C5B H5BA 110.3 . . ?
C6B C5B H5BB 110.3 . . ?
N2 C6A C5A 107.8(8) . . ?
N2 C6A H6AA 110.1 . . ?
N2 C6A H6AB 110.1 . . ?
C5A C6A H6AA 110.1 . . ?
C5A C6A H6AB 110.1 . . ?
H6AA C6A H6AB 108.5 . . ?
N2 C6B H6BA 107.8 . . ?
N2 C6B H6BB 107.8 . . ?
C5B C6B N2 117.9(9) . . ?
C5B C6B H6BA 107.8 . . ?
C5B C6B H6BB 107.8 . . ?
H6BA C6B H6BB 107.2 . . ?
N2 C7 H7A 108.4 . . ?
N2 C7 H7B 108.4 . . ?
N2 C7 C8 115.5(3) . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
C9 C8 C7 120.4(4) . . ?
C9 C8 C13 118.7(4) . . ?
C13 C8 C7 120.9(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(5) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(5) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(5) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 119.9 . . ?
C12 C13 C8 120.3(5) . . ?
C12 C13 H13 119.9 . . ?
N2 C14A H14A 106.2 . . ?
N2 C14A H14B 106.2 . . ?
H14A C14A H14B 106.4 . . ?
C15A C14A N2 124.4(8) . . ?
C15A C14A H14A 106.2 . . ?
C15A C14A H14B 106.2 . . ?
N2 C14B H14C 106.9 . . ?
N2 C14B H14D 106.9 . . ?
H14C C14B H14D 106.7 . . ?
C15B C14B N2 121.6(7) . . ?
C15B C14B H14C 106.9 . . ?
C15B C14B H14D 106.9 . . ?
N1 C15A H15A 106.3 . . ?
N1 C15A H15B 106.3 . . ?
C14A C15A N1 124.1(8) . . ?
C14A C15A H15A 106.3 . . ?
C14A C15A H15B 106.3 . . ?
H15A C15A H15B 106.4 . . ?
N1 C15B H15C 108.0 . . ?
N1 C15B H15D 108.0 . . ?
C14B C15B N1 117.0(7) . . ?
C14B C15B H15C 108.0 . . ?
C14B C15B H15D 108.0 . . ?
H15C C15B H15D 107.3 . . ?
N1 C16 H16A 108.3 . . ?
N1 C16 H16B 108.3 . . ?
N1 C16 C17 116.1(4) . . ?
H16A C16 H16B 107.4 . . ?
C17 C16 H16A 108.3 . . ?
C17 C16 H16B 108.3 . . ?
C18 C17 C16 119.9(4) . . ?
C22 C17 C16 122.0(4) . . ?
C22 C17 C18 118.0(4) . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.1(5) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(5) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.2(4) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.9(4) . . ?
C22 C21 H21 119.6 . . ?
C17 C22 C21 120.6(4) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
N1 C23 H23A 109.0 . . ?
N1 C23 H23B 109.0 . . ?
N1 C23 C24 112.8(4) . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
S1 C24 H24A 109.0 . . ?
S1 C24 H24B 109.0 . . ?
C23 C24 S1 112.9(3) . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
O1 C25 N3 124.3(4) . . ?
O1 C25 H25 119(3) . . ?
N3 C25 H25 117(3) . . ?
N3 C26A H26A 109.5 . . ?
N3 C26A H26B 109.5 . . ?
N3 C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
N3 C26B H26D 109.5 . . ?
N3 C26B H26E 109.5 . . ?
N3 C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
N3 C27 H27A 109(3) . . ?
N3 C27 H27B 110(4) . . ?
N3 C27 H27C 107(3) . . ?
H27A C27 H27B 110(5) . . ?
H27A C27 H27C 105(5) . . ?
H27B C27 H27C 117(5) . . ?
C30 O6 C29 116.9(5) . . ?
H C28 HA 109.5 . . ?
H C28 HB 109.5 . . ?
HA C28 HB 109.5 . . ?
C29 C28 H 109.5 . . ?
C29 C28 HA 109.5 . . ?
C29 C28 HB 109.5 . . ?
O6 C29 C28 109.7(5) . . ?
O6 C29 HC 109.7 . . ?
O6 C29 HD 109.7 . . ?
C28 C29 HC 109.7 . . ?
C28 C29 HD 109.7 . . ?
HC C29 HD 108.2 . . ?
O6 C30 HE 108.0 . . ?
O6 C30 HF 108.0 . . ?
O6 C30 C31 117.2(5) . . ?
HE C30 HF 107.2 . . ?
C31 C30 HE 108.0 . . ?
C31 C30 HF 108.0 . . ?
C30 C31 HG 109.5 . . ?
C30 C31 HH 109.5 . . ?
C30 C31 HI 109.5 . . ?
HG C31 HH 109.5 . . ?
HG C31 HI 109.5 . . ?
HH C31 HI 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 S1 C24 C23 -72.2(3) . . . . ?
W1 S2 C5B C6B 66.7(9) . . . . ?
Co1 S1 C24 C23 15.7(3) . . . . ?
Co1 S2 C5B C6B -24.5(9) . . . . ?
Co1 O1 C25 N3 171.1(3) . . . . ?
Co1 N1 C15A C14A 18.2(11) . . . . ?
Co1 N1 C15B C14B -17.8(9) . . . . ?
Co1 N1 C16 C17 179.1(3) . . . . ?
Co1 N1 C23 C24 54.3(4) . . . . ?
Co1 N2 C6A C5A -53.4(10) . . . . ?
Co1 N2 C6B C5B -51.1(11) . . . . ?
Co1 N2 C7 C8 175.9(3) . . . . ?
Co1 N2 C14A C15A -7.0(11) . . . . ?
Co1 N2 C14B C15B 14.5(10) . . . . ?
S2 C5A C6A N2 44.7(12) . . . . ?
S2 C5B C6B N2 51.7(12) . . . . ?
N1 C16 C17 C18 -92.5(6) . . . . ?
N1 C16 C17 C22 89.8(5) . . . . ?
N1 C23 C24 S1 -47.4(5) . . . . ?
N2 C7 C8 C9 -92.6(5) . . . . ?
N2 C7 C8 C13 86.9(5) . . . . ?
N2 C14A C15A N1 -7.9(15) . . . . ?
N2 C14B C15B N1 2.1(13) . . . . ?
C6A N2 C7 C8 49.7(7) . . . . ?
C6A N2 C14A C15A 115.9(12) . . . . ?
C6B N2 C7 C8 63.7(7) . . . . ?
C6B N2 C14B C15B 125.2(10) . . . . ?
C7 N2 C6A C5A 72.1(11) . . . . ?
C7 N2 C6B C5B 65.0(12) . . . . ?
C7 N2 C14A C15A -119.2(10) . . . . ?
C7 N2 C14B C15B -112.0(8) . . . . ?
C7 C8 C9 C10 176.2(4) . . . . ?
C7 C8 C13 C12 -176.6(4) . . . . ?
C8 C9 C10 C11 0.7(8) . . . . ?
C9 C8 C13 C12 2.9(7) . . . . ?
C9 C10 C11 C12 2.4(8) . . . . ?
C10 C11 C12 C13 -2.8(8) . . . . ?
C11 C12 C13 C8 0.1(8) . . . . ?
C13 C8 C9 C10 -3.2(7) . . . . ?
C14A N2 C6A C5A -171.9(7) . . . . ?
C14A N2 C7 C8 -78.5(5) . . . . ?
C14B N2 C6B C5B -163.5(10) . . . . ?
C14B N2 C7 C8 -59.1(7) . . . . ?
C15A N1 C16 C17 69.3(5) . . . . ?
C15A N1 C23 C24 174.0(5) . . . . ?
C15B N1 C16 C17 45.7(7) . . . . ?
C15B N1 C23 C24 162.9(5) . . . . ?
C16 N1 C15A C14A 132.5(10) . . . . ?
C16 N1 C15B C14B 116.4(8) . . . . ?
C16 N1 C23 C24 -65.9(5) . . . . ?
C16 C17 C18 C19 -178.6(6) . . . . ?
C16 C17 C22 C21 177.0(4) . . . . ?
C17 C18 C19 C20 2.0(11) . . . . ?
C18 C17 C22 C21 -0.7(8) . . . . ?
C18 C19 C20 C21 -1.7(10) . . . . ?
C19 C20 C21 C22 0.2(8) . . . . ?
C20 C21 C22 C17 1.0(7) . . . . ?
C22 C17 C18 C19 -0.8(10) . . . . ?
C23 N1 C15A C14A -102.8(10) . . . . ?
C23 N1 C15B C14B -125.8(8) . . . . ?
C23 N1 C16 C17 -62.5(5) . . . . ?
C26A N3 C25 O1 -168.8(12) . . . . ?
C26B N3 C25 O1 167.8(13) . . . . ?
C27 N3 C25 O1 0.5(7) . . . . ?
C29 O6 C30 C31 175.5(5) . . . . ?
C30 O6 C29 C28 -178.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMF ETHER'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Heat-sensitive,Oxygen-sensitive,Light-sensitive
####################################################################### 
# 
# 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_mj_co_dadtbz_wco4_0ma
_database_code_depnum_ccdc_archive 'CCDC 2302284'
loop_
_audit_author_name
_audit_author_address
'MANISH JANA'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2023-10-19 deposited with the CCDC.	2023-12-15 downloaded from the CCDC.
;
_audit_creation_date             2023-10-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H70 Co2 N6 O8 S4 W2, [+ solvents]'
_chemical_formula_sum            'C54 H70 Co2 N6 O8 S4 W2'
_chemical_formula_weight         1544.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   24.5425(16)
_cell_length_b                   11.5431(8)
_cell_length_c                   24.7944(17)
_cell_angle_alpha                90
_cell_angle_beta                 115.177(3)
_cell_angle_gamma                90
_cell_volume                     6356.9(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9740
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      66.755
_cell_measurement_theta_min      3.981
_shelx_estimated_absorpt_T_max   0.194
_shelx_estimated_absorpt_T_min   0.121
_exptl_absorpt_coefficient_mu    12.185
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1278 before and 0.0772 after correction.
The Ratio of minimum to maximum transmission is 0.6500.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic greenish brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            219133
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.981
_diffrn_reflns_theta_max         66.981
_diffrn_reflns_theta_min         2.121
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9343
_reflns_number_total             11307
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.392
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         11307
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0277P)²+22.0312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0747
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Restrained distances
 C32B-C31B \\sim C32A-C31A
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C34B) = Uanis(C34A)
Uanis(C35B) = Uanis(C35A)
Uanis(C36B) = Uanis(C36A)
Uanis(C25A) = Uanis(C25B)
Uanis(C31A) = Uanis(C31B)
Uanis(C32A) = Uanis(C32B)
Uanis(C31B) = Uanis(C51)
Uanis(C32B) = Uanis(C50)
Uanis(C27B) = Uanis(C27A)
Uanis(C26A) = Uanis(C26B)
3. Others
 Sof(H37A)=Sof(C25B)=Sof(H25B)=Sof(C26B)=Sof(H26D)=Sof(H26E)=Sof(H26F)=
 Sof(C27B)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C31B)=Sof(H31C)=Sof(H31D)=
 Sof(C36B)=Sof(H36B)=Sof(C35B)=Sof(H35B)=Sof(C34B)=Sof(H34B)=Sof(C32B)=
 Sof(H32C)=Sof(H32D)=1-FVAR(1)
 Sof(H37)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C31A)=Sof(H31A)=Sof(H31B)=
 Sof(C36A)=Sof(H36A)=Sof(C35A)=Sof(H35A)=Sof(C34A)=Sof(H34A)=Sof(C32A)=
 Sof(H32A)=Sof(H32B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C50(H50A,H50B), C13(H13A,H13B), C21(H21A,H21B), C42(H42A,
 H42B), C51(H51A,H51B), C20(H20A,H20B), C43(H43A,H43B), C11(H11A,H11B), C3(H3A,
 H3B), C2(H2A,H2B), C1(H1A,H1B), C41(H41A,H41B), C40(H40A,H40B), C10(H10A,H10B),
  C33(H33A,H33B), C31A(H31A,H31B), C31B(H31C,H31D), C32A(H32A,H32B), C32B(H32C,
 H32D)
4.b Aromatic/amide H refined with riding coordinates:
 C38(H38), C9(H9), C37(H37), C37(H37A), C52(H52), C45(H45), C5(H5), C15(H15),
 C16(H16), C49(H49), C25A(H25A), C25B(H25B), C17(H17), C18(H18), C19(H19),
 C8(H8), C46(H46), C48(H48), C47(H47), C6(H6), C36A(H36A), C36B(H36B),
 C35A(H35A), C35B(H35B), C7(H7), C34A(H34A), C34B(H34B)
4.c Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C26A(H26A,H26B,H26C), C26B(H26D,H26E,H26F), C54(H54A,
 H54B,H54C), C27A(H27A,H27B,H27C), C27B(H27D,H27E,H27F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
W2 W 0.44379(2) 0.43231(2) 0.72054(2) 0.02319(6) Uani 1 1 d . . . . .
W1 W 0.55779(2) 0.15663(2) 0.78371(2) 0.02070(6) Uani 1 1 d . . . . .
Co1 Co 0.64021(3) 0.33351(6) 0.77537(3) 0.02034(15) Uani 1 1 d . . . . .
Co2 Co 0.35916(3) 0.23826(6) 0.72529(3) 0.02272(15) Uani 1 1 d . . . . .
S2 S 0.53538(4) 0.33382(9) 0.71526(4) 0.0213(2) Uani 1 1 d . . . . .
S4 S 0.46383(4) 0.25196(9) 0.78774(4) 0.0210(2) Uani 1 1 d . . . . .
S1 S 0.61787(4) 0.31499(9) 0.85886(4) 0.0234(2) Uani 1 1 d . . . . .
S3 S 0.38195(5) 0.27637(13) 0.64435(5) 0.0408(3) Uani 1 1 d . . . . .
O1 O 0.65130(14) 0.5112(3) 0.77548(15) 0.0324(7) Uani 1 1 d . . . . .
O3 O 0.65409(14) 0.0154(3) 0.76107(15) 0.0339(7) Uani 1 1 d . . . . .
O6 O 0.34050(13) 0.5705(3) 0.73196(14) 0.0308(7) Uani 1 1 d . . . . .
O5 O 0.35338(13) 0.0607(3) 0.72367(16) 0.0384(8) Uani 1 1 d . . . . .
O4 O 0.48352(15) -0.0142(3) 0.68167(16) 0.0469(9) Uani 1 1 d . . . . .
O7 O 0.52209(16) 0.5831(3) 0.83099(16) 0.0418(8) Uani 1 1 d . . . . .
N2 N 0.64366(15) 0.3061(3) 0.68802(15) 0.0241(8) Uani 1 1 d . . . . .
N5 N 0.35045(15) 0.2837(3) 0.80790(16) 0.0247(8) Uani 1 1 d . . . . .
N6 N 0.39882(18) -0.1142(4) 0.7361(2) 0.0393(10) Uani 1 1 d . . . . .
N1 N 0.73162(15) 0.2837(3) 0.83478(16) 0.0270(8) Uani 1 1 d . . . . .
N3 N 0.62060(18) 0.6859(3) 0.7908(2) 0.0377(10) Uani 1 1 d . . . . .
N4 N 0.26404(17) 0.2628(4) 0.66257(17) 0.0436(12) Uani 1 1 d . . . . .
O8 O 0.4421(2) 0.6394(4) 0.63944(19) 0.0671(13) Uani 1 1 d . . . . .
C30 C 0.4946(2) 0.5272(4) 0.7890(2) 0.0304(10) Uani 1 1 d . . . . .
O2 O 0.5829(2) -0.0241(4) 0.88463(19) 0.0706(13) Uani 1 1 d . . . . .
C22 C 0.50813(19) 0.0513(4) 0.7199(2) 0.0300(10) Uani 1 1 d . . . . .
C4 C 0.8327(2) 0.3746(5) 0.9021(2) 0.0390(12) Uani 1 1 d . . . . .
C24 C 0.61999(19) 0.0757(4) 0.77081(19) 0.0244(9) Uani 1 1 d . . . . .
C12 C 0.69634(19) 0.2355(4) 0.6928(2) 0.0298(10) Uani 1 1 d . . . . .
H12A H 0.701351 0.244357 0.655429 0.036 Uiso 1 1 calc R U . . .
H12B H 0.687458 0.152862 0.696266 0.036 Uiso 1 1 calc R U . . .
C50 C 0.40528(19) 0.3487(4) 0.8485(2) 0.0307(8) Uani 1 1 d . . . . .
H50A H 0.403766 0.358718 0.887471 0.037 Uiso 1 1 calc R U . . .
H50B H 0.404219 0.426885 0.831600 0.037 Uiso 1 1 calc R U . . .
C29 C 0.37779(19) 0.5126(4) 0.72724(19) 0.0260(9) Uani 1 1 d . . . . .
C13 C 0.6459(2) 0.4245(4) 0.6640(2) 0.0321(11) Uani 1 1 d . . . . .
H13A H 0.682326 0.464260 0.693040 0.038 Uiso 1 1 calc R U . . .
H13B H 0.610623 0.468707 0.662231 0.038 Uiso 1 1 calc R U . . .
C21 C 0.52997(19) 0.2969(4) 0.64256(19) 0.0305(10) Uani 1 1 d . . . . .
H21A H 0.496305 0.241890 0.622967 0.037 Uiso 1 1 calc R U . . .
H21B H 0.521354 0.367570 0.617681 0.037 Uiso 1 1 calc R U . . .
C42 C 0.29798(18) 0.3590(4) 0.7977(2) 0.0301(10) Uani 1 1 d . . . . .
H42A H 0.307514 0.438529 0.789441 0.036 Uiso 1 1 calc R U . . .
H42B H 0.292396 0.361839 0.834895 0.036 Uiso 1 1 calc R U . . .
C38 C 0.1219(2) 0.1572(4) 0.6223(2) 0.0370(11) Uani 1 1 d . . . . .
H38 H 0.131216 0.172822 0.662945 0.044 Uiso 1 1 calc R U . . .
C51 C 0.46453(19) 0.2915(4) 0.85873(19) 0.0312(9) Uani 1 1 d . . . . .
H51A H 0.470551 0.221451 0.883656 0.037 Uiso 1 1 calc R U . . .
H51B H 0.498212 0.345562 0.880033 0.037 Uiso 1 1 calc R U . . .
C20 C 0.58840(19) 0.2422(4) 0.64735(19) 0.0286(10) Uani 1 1 d . . . . .
H20A H 0.590691 0.161702 0.661884 0.034 Uiso 1 1 calc R U . . .
H20B H 0.587583 0.238883 0.607111 0.034 Uiso 1 1 calc R U . . .
C43 C 0.3457(2) 0.1697(4) 0.8358(2) 0.0313(10) Uani 1 1 d . . . . .
H43A H 0.311980 0.124863 0.805861 0.038 Uiso 1 1 calc R U . . .
H43B H 0.383082 0.125092 0.845071 0.038 Uiso 1 1 calc R U . . .
C11 C 0.75551(19) 0.2664(4) 0.7450(2) 0.0327(11) Uani 1 1 d . . . . .
H11A H 0.789148 0.238036 0.736502 0.039 Uiso 1 1 calc R U . . .
H11B H 0.758839 0.351803 0.748532 0.039 Uiso 1 1 calc R U . . .
C3 C 0.76639(18) 0.3921(4) 0.8623(2) 0.0307(10) Uani 1 1 d . . . . .
H3A H 0.747507 0.429843 0.885953 0.037 Uiso 1 1 calc R U . . .
H3B H 0.762658 0.446054 0.829846 0.037 Uiso 1 1 calc R U . . .
C2 C 0.72695(19) 0.2076(4) 0.8808(2) 0.0309(10) Uani 1 1 d . . . . .
H2A H 0.768058 0.191139 0.911546 0.037 Uiso 1 1 calc R U . . .
H2B H 0.708830 0.133032 0.862043 0.037 Uiso 1 1 calc R U . . .
C14 C 0.6467(3) 0.4322(4) 0.6032(2) 0.0389(12) Uani 1 1 d . . . . .
C1 C 0.69000(19) 0.2572(4) 0.9114(2) 0.0317(10) Uani 1 1 d . . . . .
H1A H 0.713264 0.319669 0.938889 0.038 Uiso 1 1 calc R U . . .
H1B H 0.682847 0.195643 0.935422 0.038 Uiso 1 1 calc R U . . .
C41 C 0.23849(19) 0.3222(4) 0.7469(2) 0.0343(11) Uani 1 1 d . . . . .
H41A H 0.233025 0.238081 0.750502 0.041 Uiso 1 1 calc R U . . .
H41B H 0.205283 0.362615 0.751786 0.041 Uiso 1 1 calc R U . . .
C40 C 0.23310(19) 0.3465(4) 0.6850(2) 0.0398(13) Uani 1 1 d . . . . .
H40A H 0.189864 0.347688 0.657087 0.048 Uiso 1 1 calc R U . . .
H40B H 0.249536 0.424657 0.684660 0.048 Uiso 1 1 calc R U . . .
C9 C 0.8752(2) 0.3963(5) 0.8806(2) 0.0467(14) Uani 1 1 d . . . . .
H9 H 0.862455 0.425069 0.841158 0.056 Uiso 1 1 calc R U . . .
C44 C 0.3359(2) 0.1782(4) 0.8918(2) 0.0337(11) Uani 1 1 d . . . . .
C37 C 0.0620(2) 0.1487(5) 0.5817(2) 0.0447(13) Uani 1 1 d . . . . .
H37 H 0.031305 0.170180 0.593439 0.054 Uiso 0.679(4) 1 calc R U P A 1
H37A H 0.030888 0.130575 0.593434 0.054 Uiso 0.321(4) 1 calc R U P A 2
C23 C 0.5727(2) 0.0427(4) 0.8468(2) 0.0383(12) Uani 1 1 d . . . . .
C10 C 0.76206(19) 0.2165(4) 0.8038(2) 0.0333(11) Uani 1 1 d . . . . .
H10A H 0.745609 0.136751 0.796810 0.040 Uiso 1 1 calc R U . . .
H10B H 0.805488 0.210971 0.830737 0.040 Uiso 1 1 calc R U . . .
C52 C 0.3941(2) -0.0085(5) 0.7514(3) 0.0475(14) Uani 1 1 d . . . . .
H52 H 0.425194 0.018361 0.787683 0.057 Uiso 1 1 calc R U . . .
C45 C 0.2787(2) 0.1664(4) 0.8889(2) 0.0373(12) Uani 1 1 d . . . . .
H45 H 0.245858 0.152673 0.851377 0.045 Uiso 1 1 calc R U . . .
C5 C 0.8523(2) 0.3352(6) 0.9599(3) 0.0603(18) Uani 1 1 d . . . . .
H5 H 0.823916 0.322506 0.976056 0.072 Uiso 1 1 calc R U . . .
C28 C 0.4418(2) 0.5590(5) 0.6682(2) 0.0457(14) Uani 1 1 d . . . . .
C15 C 0.7014(3) 0.4376(4) 0.5990(3) 0.0497(15) Uani 1 1 d . . . . .
H15 H 0.738144 0.432764 0.633914 0.060 Uiso 1 1 calc R U . . .
C16 C 0.7020(4) 0.4503(5) 0.5430(3) 0.066(2) Uani 1 1 d . . . . .
H16 H 0.739371 0.456359 0.540289 0.080 Uiso 1 1 calc R U . . .
C33 C 0.2336(2) 0.1483(6) 0.6503(2) 0.0555(18) Uani 1 1 d . . . . .
H33A H 0.236515 0.116664 0.688519 0.067 Uiso 1 1 calc R U . . .
H33B H 0.256588 0.095669 0.636045 0.067 Uiso 1 1 calc R U . . .
C49 C 0.3830(3) 0.1988(6) 0.9478(3) 0.0549(16) Uani 1 1 d . . . . .
H49 H 0.422974 0.204634 0.951404 0.066 Uiso 1 1 calc R U . . .
C53 C 0.4482(3) -0.1880(5) 0.7743(3) 0.0606(17) Uani 1 1 d . . . . .
H53A H 0.473483 -0.207557 0.753792 0.091 Uiso 1 1 calc R U . . .
H53B H 0.432031 -0.259153 0.783350 0.091 Uiso 1 1 calc R U . . .
H53C H 0.472482 -0.146891 0.811401 0.091 Uiso 1 1 calc R U . . .
C39 C 0.1680(3) 0.1439(7) 0.6056(2) 0.065(2) Uani 1 1 d . . . . .
C25A C 0.6460(3) 0.5827(5) 0.8086(3) 0.0260(13) Uani 0.679(4) 1 d . . P A 1
H25A H 0.660767 0.563970 0.849717 0.031 Uiso 0.679(4) 1 calc R U P A 1
C25B C 0.6166(6) 0.5871(12) 0.7622(7) 0.0260(13) Uani 0.321(4) 1 d . . P A 2
H25B H 0.581086 0.576745 0.726388 0.031 Uiso 0.321(4) 1 calc R U P A 2
C17 C 0.6496(4) 0.4541(5) 0.4924(3) 0.0661(19) Uani 1 1 d . . . . .
H17 H 0.650657 0.460566 0.454733 0.079 Uiso 1 1 calc R U . . .
C18 C 0.5948(3) 0.4484(5) 0.4957(3) 0.0601(17) Uani 1 1 d . . . . .
H18 H 0.558244 0.451540 0.460444 0.072 Uiso 1 1 calc R U . . .
C19 C 0.5940(3) 0.4382(5) 0.5511(3) 0.0533(15) Uani 1 1 d . . . . .
H19 H 0.556410 0.435256 0.553479 0.064 Uiso 1 1 calc R U . . .
C8 C 0.9356(2) 0.3774(7) 0.9148(3) 0.074(2) Uani 1 1 d . . . . .
H8 H 0.964078 0.393246 0.899257 0.089 Uiso 1 1 calc R U . . .
C46 C 0.2682(3) 0.1739(6) 0.9390(3) 0.0601(18) Uani 1 1 d . . . . .
H46 H 0.228699 0.162429 0.936070 0.072 Uiso 1 1 calc R U . . .
C26A C 0.5910(3) 0.7185(6) 0.7306(4) 0.0403(16) Uani 0.679(4) 1 d . . P A 1
H26A H 0.607947 0.675322 0.707279 0.060 Uiso 0.679(4) 1 calc R U P A 1
H26B H 0.596467 0.801748 0.726856 0.060 Uiso 0.679(4) 1 calc R U P A 1
H26C H 0.547963 0.701177 0.715692 0.060 Uiso 0.679(4) 1 calc R U P A 1
C26B C 0.5683(7) 0.7718(14) 0.7464(8) 0.0403(16) Uani 0.321(4) 1 d . . P A 2
H26D H 0.546754 0.734040 0.707676 0.060 Uiso 0.321(4) 1 calc R U P A 2
H26E H 0.586600 0.843868 0.741114 0.060 Uiso 0.321(4) 1 calc R U P A 2
H26F H 0.539984 0.789449 0.763679 0.060 Uiso 0.321(4) 1 calc R U P A 2
C54 C 0.3615(3) -0.1615(5) 0.6792(3) 0.0649(18) Uani 1 1 d . . . . .
H54A H 0.329868 -0.105817 0.656595 0.097 Uiso 1 1 calc R U . . .
H54B H 0.343110 -0.233478 0.684374 0.097 Uiso 1 1 calc R U . . .
H54C H 0.385925 -0.177857 0.657410 0.097 Uiso 1 1 calc R U . . .
C27A C 0.6202(4) 0.7687(7) 0.8364(4) 0.046(2) Uani 0.679(4) 1 d . . P A 1
H27A H 0.636672 0.730830 0.875489 0.070 Uiso 0.679(4) 1 calc R U P A 1
H27B H 0.578800 0.793591 0.826127 0.070 Uiso 0.679(4) 1 calc R U P A 1
H27C H 0.644905 0.836263 0.837697 0.070 Uiso 0.679(4) 1 calc R U P A 1
C27B C 0.6512(8) 0.7193(14) 0.8448(9) 0.046(2) Uani 0.321(4) 1 d . . P A 2
H27D H 0.669187 0.651740 0.870092 0.070 Uiso 0.321(4) 1 calc R U P A 2
H27E H 0.624559 0.759313 0.859020 0.070 Uiso 0.321(4) 1 calc R U P A 2
H27F H 0.683089 0.772180 0.846504 0.070 Uiso 0.321(4) 1 calc R U P A 2
C48 C 0.3726(3) 0.2106(8) 0.9979(3) 0.086(3) Uani 1 1 d . . . . .
H48 H 0.404874 0.227233 1.035407 0.103 Uiso 1 1 calc R U . . .
C47 C 0.3145(3) 0.1980(8) 0.9929(3) 0.085(3) Uani 1 1 d . . . . .
H47 H 0.306887 0.206157 1.027174 0.102 Uiso 1 1 calc R U . . .
C31A C 0.3066(3) 0.3470(7) 0.5975(3) 0.0312(9) Uani 0.679(4) 1 d D . P A 1
H31A H 0.314370 0.428630 0.590673 0.037 Uiso 0.679(4) 1 calc R U P A 1
H31B H 0.289383 0.308223 0.558148 0.037 Uiso 0.679(4) 1 calc R U P A 1
C31B C 0.3091(6) 0.2826(15) 0.5897(6) 0.0312(9) Uani 0.321(4) 1 d D . P A 2
H31C H 0.305619 0.358613 0.570054 0.037 Uiso 0.321(4) 1 calc R U P A 2
H31D H 0.306893 0.223514 0.559899 0.037 Uiso 0.321(4) 1 calc R U P A 2
C6 C 0.9128(3) 0.3139(9) 0.9946(3) 0.097(3) Uani 1 1 d . . . . .
H6 H 0.925713 0.284691 1.033977 0.116 Uiso 1 1 calc R U . . .
C36A C 0.0464(6) 0.1096(10) 0.5245(6) 0.058(3) Uani 0.679(4) 1 d . . P A 1
H36A H 0.005308 0.103356 0.496901 0.070 Uiso 0.679(4) 1 calc R U P A 1
C36B C 0.0506(14) 0.168(2) 0.5222(14) 0.058(3) Uani 0.321(4) 1 d . . P A 2
H36B H 0.009716 0.170877 0.493876 0.070 Uiso 0.321(4) 1 calc R U P A 2
C35A C 0.0917(4) 0.0796(12) 0.5084(4) 0.080(4) Uani 0.679(4) 1 d . . P A 1
H35A H 0.082231 0.052340 0.469307 0.096 Uiso 0.679(4) 1 calc R U P A 1
C35B C 0.0953(9) 0.185(3) 0.5008(9) 0.080(4) Uani 0.321(4) 1 d . . P A 2
H35B H 0.084498 0.198591 0.459694 0.096 Uiso 0.321(4) 1 calc R U P A 2
C7 C 0.9543(3) 0.3353(9) 0.9718(4) 0.105(3) Uani 1 1 d . . . . .
H7 H 0.995864 0.320843 0.995469 0.126 Uiso 1 1 calc R U . . .
C34A C 0.1511(4) 0.0894(11) 0.5493(4) 0.067(3) Uani 0.679(4) 1 d . . P A 1
H34A H 0.181628 0.058696 0.539526 0.080 Uiso 0.679(4) 1 calc R U P A 1
C34B C 0.1557(9) 0.182(2) 0.5420(9) 0.067(3) Uani 0.321(4) 1 d . . P A 2
H34B H 0.187384 0.201858 0.531382 0.080 Uiso 0.321(4) 1 calc R U P A 2
C32A C 0.2693(3) 0.3467(7) 0.6161(3) 0.0307(8) Uani 0.679(4) 1 d D . P A 1
H32A H 0.230389 0.340815 0.580471 0.037 Uiso 0.679(4) 1 calc R U P A 1
H32B H 0.270427 0.425418 0.632403 0.037 Uiso 0.679(4) 1 calc R U P A 1
C32B C 0.2586(6) 0.2704(14) 0.5969(6) 0.0307(8) Uani 0.321(4) 1 d D . P A 2
H32C H 0.238070 0.199335 0.575528 0.037 Uiso 0.321(4) 1 calc R U P A 2
H32D H 0.231952 0.336597 0.576932 0.037 Uiso 0.321(4) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W2 Co2 3.0909(7) . ?
W2 S2 2.5716(10) . ?
W2 S4 2.5797(10) . ?
W2 S3 2.5833(13) . ?
W2 C30 1.959(5) . ?
W2 C29 1.934(4) . ?
W2 C28 1.941(6) . ?
W1 Co1 2.9426(7) . ?
W1 S2 2.5636(10) . ?
W1 S4 2.5952(10) . ?
W1 S1 2.5787(10) . ?
W1 C22 1.956(5) . ?
W1 C24 1.929(4) . ?
W1 C23 1.955(5) . ?
Co1 S2 2.3616(11) . ?
Co1 S1 2.3660(12) . ?
Co1 O1 2.068(3) . ?
Co1 N2 2.226(3) . ?
Co1 N1 2.173(4) . ?
Co2 S4 2.3744(11) . ?
Co2 S3 2.3430(13) . ?
Co2 O5 2.054(3) . ?
Co2 N5 2.211(4) . ?
Co2 N4 2.204(4) . ?
S2 C21 1.801(4) . ?
S4 C51 1.811(5) . ?
S1 C1 1.820(4) . ?
S3 C31A 1.899(7) . ?
S3 C31B 1.724(13) . ?
O1 C25A 1.210(7) . ?
O1 C25B 1.168(14) . ?
O3 C24 1.189(5) . ?
O6 C29 1.178(5) . ?
O5 C52 1.236(6) . ?
O4 C22 1.161(5) . ?
O7 C30 1.165(6) . ?
N2 C12 1.490(5) . ?
N2 C13 1.502(6) . ?
N2 C20 1.495(5) . ?
N5 C50 1.495(6) . ?
N5 C42 1.483(5) . ?
N5 C43 1.515(5) . ?
N6 C52 1.297(7) . ?
N6 C53 1.455(7) . ?
N6 C54 1.424(7) . ?
N1 C3 1.505(6) . ?
N1 C2 1.483(6) . ?
N1 C10 1.496(5) . ?
N3 C25A 1.330(8) . ?
N3 C25B 1.325(14) . ?
N3 C26A 1.405(9) . ?
N3 C26B 1.625(15) . ?
N3 C27A 1.483(8) . ?
N3 C27B 1.284(18) . ?
N4 C40 1.475(7) . ?
N4 C33 1.485(8) . ?
N4 C32A 1.553(7) . ?
N4 C32B 1.579(14) . ?
O8 C28 1.173(6) . ?
O2 C23 1.157(6) . ?
C4 C3 1.515(6) . ?
C4 C9 1.383(7) . ?
C4 C5 1.381(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.521(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.517(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.517(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.524(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.527(6) . ?
C38 H38 0.9500 . ?
C38 C37 1.388(7) . ?
C38 C39 1.369(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.509(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.513(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.519(6) . ?
C14 C15 1.391(7) . ?
C14 C19 1.386(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.510(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C8 1.376(7) . ?
C44 C45 1.382(6) . ?
C44 C49 1.398(7) . ?
C37 H37 0.9500 . ?
C37 H37A 0.9500 . ?
C37 C36A 1.377(14) . ?
C37 C36B 1.40(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C52 H52 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.374(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.403(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.363(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C39 1.518(7) . ?
C49 H49 0.9500 . ?
C49 C48 1.376(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C39 C34A 1.422(10) . ?
C39 C34B 1.54(2) . ?
C25A H25A 0.9500 . ?
C25B H25B 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.380(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(7) . ?
C19 H19 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.374(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.365(9) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C48 H48 0.9500 . ?
C48 C47 1.385(9) . ?
C47 H47 0.9500 . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32A 1.186(8) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32B 1.333(14) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(10) . ?
C36A H36A 0.9500 . ?
C36A C35A 1.377(18) . ?
C36B H36B 0.9500 . ?
C36B C35B 1.42(4) . ?
C35A H35A 0.9500 . ?
C35A C34A 1.380(12) . ?
C35B H35B 0.9500 . ?
C35B C34B 1.40(3) . ?
C7 H7 0.9500 . ?
C34A H34A 0.9500 . ?
C34B H34B 0.9500 . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?

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
S2 W2 Co2 107.32(3) . . ?
S2 W2 S4 75.26(3) . . ?
S2 W2 S3 84.78(4) . . ?
S4 W2 Co2 48.48(2) . . ?
S4 W2 S3 78.54(4) . . ?
S3 W2 Co2 47.75(3) . . ?
C30 W2 Co2 124.22(13) . . ?
C30 W2 S2 92.49(12) . . ?
C30 W2 S4 90.86(13) . . ?
C30 W2 S3 169.40(14) . . ?
C29 W2 Co2 75.11(13) . . ?
C29 W2 S2 176.94(13) . . ?
C29 W2 S4 105.53(13) . . ?
C29 W2 S3 98.27(13) . . ?
C29 W2 C30 84.55(18) . . ?
C29 W2 C28 84.96(19) . . ?
C28 W2 Co2 138.13(17) . . ?
C28 W2 S2 94.21(15) . . ?
C28 W2 S4 169.45(15) . . ?
C28 W2 S3 101.30(18) . . ?
C28 W2 C30 89.1(2) . . ?
S2 W1 Co1 50.22(3) . . ?
S2 W1 S4 75.13(3) . . ?
S2 W1 S1 78.96(3) . . ?
S4 W1 Co1 110.93(3) . . ?
S1 W1 Co1 50.22(3) . . ?
S1 W1 S4 85.17(3) . . ?
C22 W1 Co1 125.77(13) . . ?
C22 W1 S2 94.34(14) . . ?
C22 W1 S4 92.10(13) . . ?
C22 W1 S1 173.21(14) . . ?
C24 W1 Co1 73.03(12) . . ?
C24 W1 S2 103.80(13) . . ?
C24 W1 S4 172.15(13) . . ?
C24 W1 S1 102.33(13) . . ?
C24 W1 C22 80.19(18) . . ?
C24 W1 C23 85.14(19) . . ?
C23 W1 Co1 128.53(16) . . ?
C23 W1 S2 168.71(15) . . ?
C23 W1 S4 96.95(14) . . ?
C23 W1 S1 92.52(16) . . ?
C23 W1 C22 94.0(2) . . ?
S2 Co1 W1 56.53(3) . . ?
S2 Co1 S1 87.51(4) . . ?
S1 Co1 W1 56.88(3) . . ?
O1 Co1 W1 141.42(9) . . ?
O1 Co1 S2 96.13(9) . . ?
O1 Co1 S1 99.65(9) . . ?
O1 Co1 N2 94.76(13) . . ?
O1 Co1 N1 99.45(13) . . ?
N2 Co1 W1 106.36(9) . . ?
N2 Co1 S2 82.44(9) . . ?
N2 Co1 S1 163.23(10) . . ?
N1 Co1 W1 108.12(10) . . ?
N1 Co1 S2 164.05(11) . . ?
N1 Co1 S1 86.54(10) . . ?
N1 Co1 N2 99.57(13) . . ?
S4 Co2 W2 54.44(3) . . ?
S3 Co2 W2 54.70(3) . . ?
S3 Co2 S4 87.70(4) . . ?
O5 Co2 W2 139.86(9) . . ?
O5 Co2 S4 97.22(9) . . ?
O5 Co2 S3 102.14(11) . . ?
O5 Co2 N5 102.82(14) . . ?
O5 Co2 N4 94.08(16) . . ?
N5 Co2 W2 101.22(9) . . ?
N5 Co2 S4 83.35(9) . . ?
N5 Co2 S3 154.33(10) . . ?
N4 Co2 W2 114.02(12) . . ?
N4 Co2 S4 168.16(14) . . ?
N4 Co2 S3 86.48(10) . . ?
N4 Co2 N5 97.60(14) . . ?
W1 S2 W2 105.37(3) . . ?
Co1 S2 W2 135.21(5) . . ?
Co1 S2 W1 73.25(3) . . ?
C21 S2 W2 117.49(15) . . ?
C21 S2 W1 112.17(17) . . ?
C21 S2 Co1 103.18(14) . . ?
W2 S4 W1 104.22(3) . . ?
Co2 S4 W2 77.08(3) . . ?
Co2 S4 W1 132.78(5) . . ?
C51 S4 W2 110.16(16) . . ?
C51 S4 W1 120.20(14) . . ?
C51 S4 Co2 102.18(14) . . ?
Co1 S1 W1 72.90(3) . . ?
C1 S1 W1 109.89(16) . . ?
C1 S1 Co1 98.17(15) . . ?
Co2 S3 W2 77.55(4) . . ?
C31A S3 W2 105.3(3) . . ?
C31A S3 Co2 94.5(2) . . ?
C31B S3 W2 129.5(6) . . ?
C31B S3 Co2 97.8(4) . . ?
C25A O1 Co1 128.7(4) . . ?
C25B O1 Co1 131.6(7) . . ?
C52 O5 Co2 127.0(3) . . ?
C12 N2 Co1 113.1(3) . . ?
C12 N2 C13 110.6(3) . . ?
C12 N2 C20 106.9(3) . . ?
C13 N2 Co1 106.2(2) . . ?
C20 N2 Co1 109.1(2) . . ?
C20 N2 C13 110.9(3) . . ?
C50 N5 Co2 109.2(2) . . ?
C50 N5 C43 110.6(3) . . ?
C42 N5 Co2 113.5(3) . . ?
C42 N5 C50 106.8(3) . . ?
C42 N5 C43 110.9(3) . . ?
C43 N5 Co2 105.8(3) . . ?
C52 N6 C53 120.8(5) . . ?
C52 N6 C54 123.5(5) . . ?
C54 N6 C53 115.3(5) . . ?
C3 N1 Co1 108.1(3) . . ?
C2 N1 Co1 106.4(2) . . ?
C2 N1 C3 111.0(3) . . ?
C2 N1 C10 107.9(3) . . ?
C10 N1 Co1 112.7(3) . . ?
C10 N1 C3 110.7(3) . . ?
C25A N3 C26A 123.4(5) . . ?
C25A N3 C27A 118.5(6) . . ?
C25B N3 C26B 107.8(9) . . ?
C26A N3 C27A 118.0(5) . . ?
C27B N3 C25B 133.9(11) . . ?
C27B N3 C26B 117.8(10) . . ?
C40 N4 Co2 112.3(3) . . ?
C40 N4 C33 111.5(4) . . ?
C40 N4 C32A 95.2(4) . . ?
C40 N4 C32B 121.4(6) . . ?
C33 N4 Co2 108.6(3) . . ?
C33 N4 C32A 126.6(5) . . ?
C33 N4 C32B 91.3(7) . . ?
C32A N4 Co2 101.9(3) . . ?
C32B N4 Co2 109.5(5) . . ?
O7 C30 W2 175.8(4) . . ?
O4 C22 W1 173.7(4) . . ?
C9 C4 C3 120.1(5) . . ?
C5 C4 C3 121.6(5) . . ?
C5 C4 C9 118.3(5) . . ?
O3 C24 W1 172.6(4) . . ?
N2 C12 H12A 108.5 . . ?
N2 C12 H12B 108.5 . . ?
N2 C12 C11 114.9(4) . . ?
H12A C12 H12B 107.5 . . ?
C11 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
N5 C50 H50A 108.6 . . ?
N5 C50 H50B 108.6 . . ?
N5 C50 C51 114.7(4) . . ?
H50A C50 H50B 107.6 . . ?
C51 C50 H50A 108.6 . . ?
C51 C50 H50B 108.6 . . ?
O6 C29 W2 174.0(4) . . ?
N2 C13 H13A 107.9 . . ?
N2 C13 H13B 107.9 . . ?
N2 C13 C14 117.7(4) . . ?
H13A C13 H13B 107.2 . . ?
C14 C13 H13A 107.9 . . ?
C14 C13 H13B 107.9 . . ?
S2 C21 H21A 109.5 . . ?
S2 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C20 C21 S2 110.7(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
N5 C42 H42A 108.3 . . ?
N5 C42 H42B 108.3 . . ?
N5 C42 C41 115.8(4) . . ?
H42A C42 H42B 107.4 . . ?
C41 C42 H42A 108.3 . . ?
C41 C42 H42B 108.3 . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C39 C38 C37 121.9(5) . . ?
S4 C51 H51A 109.8 . . ?
S4 C51 H51B 109.8 . . ?
C50 C51 S4 109.6(3) . . ?
C50 C51 H51A 109.8 . . ?
C50 C51 H51B 109.8 . . ?
H51A C51 H51B 108.2 . . ?
N2 C20 C21 113.7(4) . . ?
N2 C20 H20A 108.8 . . ?
N2 C20 H20B 108.8 . . ?
C21 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
N5 C43 H43A 108.3 . . ?
N5 C43 H43B 108.3 . . ?
H43A C43 H43B 107.4 . . ?
C44 C43 N5 115.9(4) . . ?
C44 C43 H43A 108.3 . . ?
C44 C43 H43B 108.3 . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C10 C11 C12 113.7(4) . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
N1 C3 C4 115.4(4) . . ?
N1 C3 H3A 108.4 . . ?
N1 C3 H3B 108.4 . . ?
C4 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
H3A C3 H3B 107.5 . . ?
N1 C2 H2A 108.6 . . ?
N1 C2 H2B 108.6 . . ?
N1 C2 C1 114.8(4) . . ?
H2A C2 H2B 107.6 . . ?
C1 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
C15 C14 C13 119.8(5) . . ?
C19 C14 C13 121.8(5) . . ?
C19 C14 C15 118.3(5) . . ?
S1 C1 H1A 109.0 . . ?
S1 C1 H1B 109.0 . . ?
C2 C1 S1 112.8(3) . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C42 C41 H41A 108.5 . . ?
C42 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
C40 C41 C42 115.2(4) . . ?
C40 C41 H41A 108.5 . . ?
C40 C41 H41B 108.5 . . ?
N4 C40 C41 115.2(4) . . ?
N4 C40 H40A 108.5 . . ?
N4 C40 H40B 108.5 . . ?
C41 C40 H40A 108.5 . . ?
C41 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C4 C9 H9 119.2 . . ?
C8 C9 C4 121.6(6) . . ?
C8 C9 H9 119.2 . . ?
C45 C44 C43 120.1(4) . . ?
C45 C44 C49 117.3(5) . . ?
C49 C44 C43 122.6(4) . . ?
C38 C37 H37 119.4 . . ?
C38 C37 H37A 122.3 . . ?
C38 C37 C36B 115.5(14) . . ?
C36A C37 C38 121.1(7) . . ?
C36A C37 H37 119.4 . . ?
C36B C37 H37A 122.3 . . ?
O2 C23 W1 178.4(5) . . ?
N1 C10 C11 115.2(4) . . ?
N1 C10 H10A 108.5 . . ?
N1 C10 H10B 108.5 . . ?
C11 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
O5 C52 N6 126.6(6) . . ?
O5 C52 H52 116.7 . . ?
N6 C52 H52 116.7 . . ?
C44 C45 H45 119.2 . . ?
C46 C45 C44 121.6(5) . . ?
C46 C45 H45 119.2 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(6) . . ?
C6 C5 H5 119.6 . . ?
O8 C28 W2 176.2(5) . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(6) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(6) . . ?
C17 C16 H16 119.7 . . ?
N4 C33 H33A 107.9 . . ?
N4 C33 H33B 107.9 . . ?
N4 C33 C39 117.7(5) . . ?
H33A C33 H33B 107.2 . . ?
C39 C33 H33A 107.9 . . ?
C39 C33 H33B 107.9 . . ?
C44 C49 H49 119.3 . . ?
C48 C49 C44 121.5(5) . . ?
C48 C49 H49 119.3 . . ?
N6 C53 H53A 109.5 . . ?
N6 C53 H53B 109.5 . . ?
N6 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C38 C39 C33 122.2(5) . . ?
C38 C39 C34A 114.4(6) . . ?
C38 C39 C34B 116.8(9) . . ?
C33 C39 C34B 115.0(10) . . ?
C34A C39 C33 120.5(6) . . ?
O1 C25A N3 123.8(6) . . ?
O1 C25A H25A 118.1 . . ?
N3 C25A H25A 118.1 . . ?
O1 C25B N3 128.0(12) . . ?
O1 C25B H25B 116.0 . . ?
N3 C25B H25B 116.0 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.5(6) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.0(7) . . ?
C19 C18 H18 120.5 . . ?
C14 C19 C18 121.7(6) . . ?
C14 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C9 C8 H8 120.2 . . ?
C7 C8 C9 119.5(6) . . ?
C7 C8 H8 120.2 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 119.9(5) . . ?
C47 C46 H46 120.0 . . ?
N3 C26A H26A 109.5 . . ?
N3 C26A H26B 109.5 . . ?
N3 C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
N3 C26B H26D 109.5 . . ?
N3 C26B H26E 109.5 . . ?
N3 C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
N6 C54 H54A 109.5 . . ?
N6 C54 H54B 109.5 . . ?
N6 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N3 C27A H27A 109.5 . . ?
N3 C27A H27B 109.5 . . ?
N3 C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
N3 C27B H27D 109.5 . . ?
N3 C27B H27E 109.5 . . ?
N3 C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C49 C48 H48 120.4 . . ?
C49 C48 C47 119.1(6) . . ?
C47 C48 H48 120.4 . . ?
C46 C47 C48 120.4(6) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
S3 C31A H31A 107.8 . . ?
S3 C31A H31B 107.8 . . ?
H31A C31A H31B 107.1 . . ?
C32A C31A S3 118.2(6) . . ?
C32A C31A H31A 107.8 . . ?
C32A C31A H31B 107.8 . . ?
S3 C31B H31C 105.5 . . ?
S3 C31B H31D 105.5 . . ?
H31C C31B H31D 106.1 . . ?
C32B C31B S3 127.1(11) . . ?
C32B C31B H31C 105.5 . . ?
C32B C31B H31D 105.5 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.7(7) . . ?
C7 C6 H6 120.1 . . ?
C37 C36A H36A 120.8 . . ?
C37 C36A C35A 118.3(10) . . ?
C35A C36A H36A 120.8 . . ?
C37 C36B H36B 117.4 . . ?
C37 C36B C35B 125(2) . . ?
C35B C36B H36B 117.4 . . ?
C36A C35A H35A 120.1 . . ?
C36A C35A C34A 119.8(10) . . ?
C34A C35A H35A 120.1 . . ?
C36B C35B H35B 121.0 . . ?
C34B C35B C36B 118(2) . . ?
C34B C35B H35B 121.0 . . ?
C8 C7 C6 120.1(6) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C39 C34A H34A 118.9 . . ?
C35A C34A C39 122.3(9) . . ?
C35A C34A H34A 118.9 . . ?
C39 C34B H34B 121.9 . . ?
C35B C34B C39 116(2) . . ?
C35B C34B H34B 121.9 . . ?
N4 C32A H32A 105.4 . . ?
N4 C32A H32B 105.4 . . ?
C31A C32A N4 127.7(6) . . ?
C31A C32A H32A 105.4 . . ?
C31A C32A H32B 105.4 . . ?
H32A C32A H32B 106.0 . . ?
N4 C32B H32C 107.8 . . ?
N4 C32B H32D 107.8 . . ?
C31B C32B N4 117.9(11) . . ?
C31B C32B H32C 107.8 . . ?
C31B C32B H32D 107.8 . . ?
H32C C32B H32D 107.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W2 S2 C21 C20 178.6(3) . . . . ?
W2 S4 C51 C50 57.1(3) . . . . ?
W2 S3 C31A C32A -83.4(7) . . . . ?
W2 S3 C31B C32B -79.0(18) . . . . ?
W1 S2 C21 C20 -59.1(4) . . . . ?
W1 S4 C51 C50 178.2(3) . . . . ?
W1 S1 C1 C2 56.4(4) . . . . ?
Co1 S2 C21 C20 17.9(4) . . . . ?
Co1 S1 C1 C2 -18.3(4) . . . . ?
Co1 O1 C25A N3 -140.1(5) . . . . ?
Co1 O1 C25B N3 136.2(9) . . . . ?
Co1 N2 C12 C11 -43.2(4) . . . . ?
Co1 N2 C13 C14 -178.2(4) . . . . ?
Co1 N2 C20 C21 51.5(4) . . . . ?
Co1 N1 C3 C4 -176.0(3) . . . . ?
Co1 N1 C2 C1 -51.4(4) . . . . ?
Co1 N1 C10 C11 46.5(5) . . . . ?
Co2 S4 C51 C50 -23.5(3) . . . . ?
Co2 S3 C31A C32A -5.1(7) . . . . ?
Co2 S3 C31B C32B 1.2(18) . . . . ?
Co2 O5 C52 N6 -153.0(4) . . . . ?
Co2 N5 C50 C51 -50.2(4) . . . . ?
Co2 N5 C42 C41 46.6(5) . . . . ?
Co2 N5 C43 C44 -176.8(3) . . . . ?
Co2 N4 C40 C41 -52.4(5) . . . . ?
Co2 N4 C33 C39 -177.2(4) . . . . ?
Co2 N4 C32A C31A 37.8(9) . . . . ?
Co2 N4 C32B C31B -11.9(16) . . . . ?
S2 C21 C20 N2 -46.2(5) . . . . ?
S3 C31A C32A N4 -22.6(12) . . . . ?
S3 C31B C32B N4 7(2) . . . . ?
N2 C12 C11 C10 79.4(5) . . . . ?
N2 C13 C14 C15 -92.9(6) . . . . ?
N2 C13 C14 C19 89.5(6) . . . . ?
N5 C50 C51 S4 49.6(5) . . . . ?
N5 C42 C41 C40 -75.2(5) . . . . ?
N5 C43 C44 C45 98.7(5) . . . . ?
N5 C43 C44 C49 -80.9(6) . . . . ?
N1 C2 C1 S1 48.1(5) . . . . ?
N4 C33 C39 C38 -89.9(8) . . . . ?
N4 C33 C39 C34A 110.8(9) . . . . ?
N4 C33 C39 C34B 61.9(12) . . . . ?
C4 C9 C8 C7 0.3(12) . . . . ?
C4 C5 C6 C7 1.8(14) . . . . ?
C12 N2 C13 C14 58.7(5) . . . . ?
C12 N2 C20 C21 174.1(4) . . . . ?
C12 C11 C10 N1 -81.8(5) . . . . ?
C50 N5 C42 C41 166.9(4) . . . . ?
C50 N5 C43 C44 65.1(5) . . . . ?
C13 N2 C12 C11 75.8(5) . . . . ?
C13 N2 C20 C21 -65.2(4) . . . . ?
C13 C14 C15 C16 -176.9(5) . . . . ?
C13 C14 C19 C18 178.2(5) . . . . ?
C42 N5 C50 C51 -173.3(4) . . . . ?
C42 N5 C43 C44 -53.2(5) . . . . ?
C42 C41 C40 N4 79.1(5) . . . . ?
C38 C37 C36A C35A -0.4(14) . . . . ?
C38 C37 C36B C35B 6(3) . . . . ?
C38 C39 C34A C35A 16.6(16) . . . . ?
C38 C39 C34B C35B -23(3) . . . . ?
C20 N2 C12 C11 -163.3(4) . . . . ?
C20 N2 C13 C14 -59.8(5) . . . . ?
C43 N5 C50 C51 65.9(5) . . . . ?
C43 N5 C42 C41 -72.5(5) . . . . ?
C43 C44 C45 C46 -179.9(5) . . . . ?
C43 C44 C49 C48 177.5(7) . . . . ?
C3 N1 C2 C1 66.0(5) . . . . ?
C3 N1 C10 C11 -74.7(5) . . . . ?
C3 C4 C9 C8 -177.6(6) . . . . ?
C3 C4 C5 C6 176.6(7) . . . . ?
C2 N1 C3 C4 67.6(5) . . . . ?
C2 N1 C10 C11 163.7(4) . . . . ?
C14 C15 C16 C17 -1.9(9) . . . . ?
C40 N4 C33 C39 58.6(6) . . . . ?
C40 N4 C32A C31A 151.9(8) . . . . ?
C40 N4 C32B C31B 121.6(13) . . . . ?
C9 C4 C3 N1 100.1(6) . . . . ?
C9 C4 C5 C6 -2.4(10) . . . . ?
C9 C8 C7 C6 -1.0(15) . . . . ?
C44 C45 C46 C47 2.5(10) . . . . ?
C44 C49 C48 C47 2.2(13) . . . . ?
C37 C38 C39 C33 -177.5(6) . . . . ?
C37 C38 C39 C34A -17.0(10) . . . . ?
C37 C38 C39 C34B 31.2(14) . . . . ?
C37 C36A C35A C34A 0.0(19) . . . . ?
C37 C36B C35B C34B 0(4) . . . . ?
C10 N1 C3 C4 -52.1(5) . . . . ?
C10 N1 C2 C1 -172.6(4) . . . . ?
C45 C44 C49 C48 -2.1(10) . . . . ?
C45 C46 C47 C48 -2.4(13) . . . . ?
C5 C4 C3 N1 -78.9(7) . . . . ?
C5 C4 C9 C8 1.3(10) . . . . ?
C5 C6 C7 C8 -0.1(16) . . . . ?
C15 C14 C19 C18 0.5(8) . . . . ?
C15 C16 C17 C18 1.7(10) . . . . ?
C16 C17 C18 C19 -0.4(10) . . . . ?
C33 N4 C40 C41 69.7(5) . . . . ?
C33 N4 C32A C31A -86.5(9) . . . . ?
C33 N4 C32B C31B -122.2(14) . . . . ?
C33 C39 C34A C35A 177.5(11) . . . . ?
C33 C39 C34B C35B -176.3(18) . . . . ?
C49 C44 C45 C46 -0.2(8) . . . . ?
C49 C48 C47 C46 0.1(14) . . . . ?
C53 N6 C52 O5 -177.6(5) . . . . ?
C39 C38 C37 C36A 9.7(10) . . . . ?
C39 C38 C37 C36B -22.7(15) . . . . ?
C17 C18 C19 C14 -0.7(9) . . . . ?
C19 C14 C15 C16 0.8(8) . . . . ?
C26A N3 C25A O1 7.5(9) . . . . ?
C26B N3 C25B O1 167.5(13) . . . . ?
C54 N6 C52 O5 10.0(9) . . . . ?
C27A N3 C25A O1 -176.3(6) . . . . ?
C27B N3 C25B O1 -21(2) . . . . ?
C36A C35A C34A C39 -9(2) . . . . ?
C36B C35B C34B C39 8(4) . . . . ?
C32A N4 C40 C41 -157.5(4) . . . . ?
C32A N4 C33 C39 -55.8(7) . . . . ?
C32B N4 C40 C41 175.2(7) . . . . ?
C32B N4 C33 C39 -66.1(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 254 electrons were 
found in a volume of 856Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
0.25[H20], 0.25[C3H7NO], 0.25[C3H7NO] per Unit Cell 
which account for 100 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.042 0.128 0.896 9.8 0.0 '0.25 ?'
2 0.000 0.500 0.500 144.1 40.8 '0.5 ?'
3 0.042 0.872 0.104 9.8 0.0 '0.25 ?'
4 0.178 0.408 0.993 132.1 43.2 '0.25 ?'
5 0.322 0.908 0.507 132.1 43.1 '0.25 ?'
6 0.500 1.000 1.000 144.1 40.8 '0.5 ?'
7 0.458 0.372 0.396 9.8 0.0 '0.25 ?'
8 0.542 0.628 0.604 9.8 0.5 '0.25 ?'
9 0.678 0.092 0.493 132.1 43.1 '0.25 ?'
10 0.822 0.592 0.007 132.1 43.0 '0.25 ?'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_special_details  
;
A solvent mask was calculated and 0 electrons were 
found in a volume of 32Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C3H7NO] per Asymmetric Unit 
which account for 160 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMF ETHER'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Heat-sensitive,Oxygen-sensitive,Light-sensitive
