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

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

data_exp_qduc-1
_database_code_depnum_ccdc_archive 'CCDC 2008424'
loop_
_audit_author_name
_audit_author_address
'Jian-Wei Zhang'
;shaanxi normal university
China
;
_audit_update_record             
;
2020-07-04 deposited with the CCDC.	2020-07-07 downloaded from the CCDC.
;
_audit_creation_date             2020-06-29
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2020.05.13 svn.r35546bd3 for OlexSys, GUI svn.r5830)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21.5 H23 Co2 O11 S2.5, C H4 O'
_chemical_formula_sum            'C22.50 H27 Co2 O12 S2.50'
_chemical_formula_weight         687.45
_chemical_absolute_configuration ?
_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'
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'

_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           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   17.6173(6)
_cell_length_b                   12.7245(6)
_cell_length_c                   12.3363(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2765.45(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6586
_cell_measurement_temperature    134(3)
_cell_measurement_theta_max      71.2020
_cell_measurement_theta_min      3.5830
_shelx_estimated_absorpt_T_max   0.495
_shelx_estimated_absorpt_T_min   0.454
_exptl_absorpt_coefficient_mu    11.703
_exptl_absorpt_correction_T_max  0.440
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18236
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.229
_diffrn_reflns_theta_max         67.229
_diffrn_reflns_theta_min         3.583
_diffrn_ambient_temperature      134(3)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4373
_reflns_number_total             4955
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 
;
 Flack x determined using 1573 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.023(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         4955
_refine_ls_number_restraints     397
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      1.058
_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)+(0.0499P)²+4.5347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1196
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(C17') \\sim Ueq, Uanis(C18')
\\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(C19) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(S1')=Sof(C17')=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18')=Sof(H18D)=
 Sof(H18E)=Sof(H18F)=Sof(O23)=Sof(H23)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=1-
 FVAR(1)
 Sof(S1)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=Sof(O12)=Sof(H12)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(1)
 Sof(C21')=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22')=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=1-FVAR(2)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 FVAR(2)
 Fixed Sof: S2(0.5) H10(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C20(0.5)
 H20A(0.5) H20B(0.5) H20C(0.5) C23(0.5) H23A(0.5) H23B(0.5) H23C(0.5)
5.a Riding coordinates:
 C17(H17A,H17B,H17C), C24(H24A,H24B,H24C)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C9(H9), C11(H11), C13(H13)
5.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C17'(H17D,H17E,H17F), C21'(H21D,H21E,H21F),
 C22'(H22D,H22E,H22F), C18'(H18D,H18E,H18F), C25(H25A,H25B,H25C), C23(H23A,H23B,
 H23C)
5.d Idealised tetrahedral OH refined as rotating group:
 O12(H12), O23(H23)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.25191(5) 0.30972(8) 0.79571(7) 0.0129(2) Uani 1 1 d . . . . .
Co2 Co 0.08560(5) 0.19128(9) 0.71245(8) 0.0159(2) Uani 1 1 d . . . . .
S1 S 0.2479(4) 0.5293(5) 0.9230(5) 0.0481(18) Uani 0.418(6) 1 d . . P A 1
S2 S 0.1078(3) 0.0268(4) 0.9055(4) 0.0391(11) Uani 0.5 1 d . . P B -1
S3 S -0.04269(11) 0.20364(17) 0.53698(16) 0.0310(5) Uani 1 1 d . . . . .
O1 O 0.3326(3) 0.2434(4) 0.9051(4) 0.0208(10) Uani 1 1 d . . . . .
O2 O 0.3620(2) 0.2593(4) 0.7335(3) 0.0203(10) Uani 1 1 d . . . . .
O3 O 0.2058(2) 0.1590(4) 0.7494(4) 0.0165(8) Uani 1 1 d . . . . .
O4 O 0.1549(3) 0.1136(5) 0.5941(4) 0.0328(12) Uani 1 1 d . . . . .
O5 O 0.0979(2) 0.3229(4) 0.6192(4) 0.0197(9) Uani 1 1 d . . . . .
O6 O 0.2166(3) 0.3748(4) 0.6548(4) 0.0208(10) Uani 1 1 d . . . . .
O7 O 0.1664(3) 0.3353(4) 0.9042(4) 0.0201(10) Uani 1 1 d . . . . .
O8 O 0.0553(3) 0.2680(4) 0.8472(4) 0.0247(11) Uani 1 1 d . . . . .
O9 O 0.2969(3) 0.4589(4) 0.8393(5) 0.0356(12) Uani 1 1 d . . . . .
O10 O 0.0669(3) 0.0468(5) 0.7925(6) 0.0440(14) Uani 1 1 d . . . . .
H10 H 0.022(11) 0.01(2) 0.792(14) 0.066 Uiso 0.5 1 d . U P C -2
O11 O -0.0223(3) 0.1747(4) 0.6525(4) 0.0281(11) Uani 1 1 d . . . . .
C1 C 0.3794(4) 0.2339(5) 0.8284(5) 0.0160(12) Uani 1 1 d . . . . .
C2 C 0.4569(3) 0.1918(6) 0.8518(5) 0.0160(11) Uani 1 1 d . . . . .
C3 C 0.4875(4) 0.2004(6) 0.9556(5) 0.0179(13) Uani 1 1 d . . . . .
H3 H 0.458505 0.228518 1.011505 0.021 Uiso 1 1 calc R U . . .
C4 C 0.5613(4) 0.1668(6) 0.9755(5) 0.0170(13) Uani 1 1 d . . . . .
C5 C 0.6037(4) 0.1217(5) 0.8927(5) 0.0154(12) Uani 1 1 d . . . . .
H5 H 0.652578 0.097818 0.907030 0.018 Uiso 1 1 calc R U . . .
C6 C 0.5741(4) 0.1116(5) 0.7890(5) 0.0152(11) Uani 1 1 d . . . . .
C7 C 0.5005(4) 0.1485(5) 0.7690(5) 0.0158(12) Uani 1 1 d . . . . .
H7 H 0.480566 0.143977 0.699387 0.019 Uiso 1 1 calc R U . . .
C8 C 0.6217(3) 0.0699(5) 0.6992(5) 0.0139(11) Uani 1 1 d . . . . .
C9 C 0.6147(4) 0.1099(5) 0.5952(5) 0.0155(12) Uani 1 1 d . . . . .
H9 H 0.576858 0.158844 0.580543 0.019 Uiso 1 1 calc R U . . .
C10 C 0.6635(4) 0.0782(5) 0.5118(5) 0.0159(12) Uani 1 1 d . . . . .
C11 C 0.7197(4) 0.0047(6) 0.5324(5) 0.0179(13) Uani 1 1 d . . . . .
H11 H 0.752777 -0.015891 0.477591 0.022 Uiso 1 1 calc R U . . .
C12 C 0.7263(4) -0.0384(6) 0.6364(5) 0.0180(13) Uani 1 1 d . . . . .
C13 C 0.6774(3) -0.0064(5) 0.7195(5) 0.0142(11) Uani 1 1 d . . . . .
H13 H 0.681917 -0.035745 0.788296 0.017 Uiso 1 1 calc R U . . .
C14 C 0.2089(4) 0.1097(5) 0.6600(6) 0.0179(13) Uani 1 1 d . . . . .
C15 C 0.1581(4) 0.3694(5) 0.5969(5) 0.0149(12) Uani 1 1 d . . . . .
C16 C 0.0971(4) 0.3112(6) 0.9157(5) 0.0170(12) Uani 1 1 d . . . . .
C17 C 0.3072(18) 0.638(2) 0.942(3) 0.068(8) Uani 0.418(6) 1 d . . P A 1
H17A H 0.353582 0.622955 0.980266 0.103 Uiso 0.418(6) 1 d R U P A 1
H17B H 0.279822 0.691835 0.979606 0.103 Uiso 0.418(6) 1 d R U P A 1
H17C H 0.318682 0.660475 0.869956 0.103 Uiso 0.418(6) 1 d R U P A 1
C18 C 0.1721(15) 0.582(2) 0.854(2) 0.063(6) Uani 0.418(6) 1 d . . P A 1
H18A H 0.189377 0.611632 0.786692 0.094 Uiso 0.418(6) 1 calc R U P A 1
H18B H 0.149236 0.636604 0.897143 0.094 Uiso 0.418(6) 1 calc R U P A 1
H18C H 0.135303 0.528394 0.839741 0.094 Uiso 0.418(6) 1 calc R U P A 1
C19 C 0.1531(10) -0.0983(14) 0.8781(15) 0.041(3) Uani 0.5 1 d . U P B -1
H19A H 0.115348 -0.148976 0.857698 0.061 Uiso 0.5 1 calc R U P B -1
H19B H 0.179080 -0.122103 0.941941 0.061 Uiso 0.5 1 calc R U P B -1
H19C H 0.188943 -0.090134 0.820026 0.061 Uiso 0.5 1 calc R U P B -1
C20 C 0.0400(11) -0.0192(16) 1.0021(15) 0.045(4) Uani 0.5 1 d . . P B -1
H20A H 0.005880 0.036785 1.020586 0.067 Uiso 0.5 1 calc R U P B -1
H20B H 0.065906 -0.042703 1.066174 0.067 Uiso 0.5 1 calc R U P B -1
H20C H 0.011791 -0.076574 0.971537 0.067 Uiso 0.5 1 calc R U P B -1
C21 C -0.1280(9) 0.1352(15) 0.5154(14) 0.052(5) Uani 0.612(14) 1 d . . P D 1
H21A H -0.119606 0.061296 0.525553 0.079 Uiso 0.612(14) 1 calc R U P D 1
H21B H -0.145509 0.147680 0.442842 0.079 Uiso 0.612(14) 1 calc R U P D 1
H21C H -0.165592 0.159182 0.566072 0.079 Uiso 0.612(14) 1 calc R U P D 1
C22 C -0.0794(8) 0.3331(12) 0.5397(12) 0.042(4) Uani 0.612(14) 1 d . . P D 1
H22A H -0.123820 0.335082 0.584722 0.063 Uiso 0.612(14) 1 calc R U P D 1
H22B H -0.092506 0.354424 0.467457 0.063 Uiso 0.612(14) 1 calc R U P D 1
H22C H -0.041748 0.380001 0.568445 0.063 Uiso 0.612(14) 1 calc R U P D 1
S1' S 0.2645(3) 0.5569(3) 0.7919(4) 0.0506(13) Uani 0.582(6) 1 d . . P A 2
C17' C 0.3384(18) 0.634(2) 0.736(3) 0.128(10) Uani 0.582(6) 1 d . U P A 2
H17D H 0.371731 0.656777 0.792372 0.192 Uiso 0.582(6) 1 calc R U P A 2
H17E H 0.317057 0.693762 0.699651 0.192 Uiso 0.582(6) 1 calc R U P A 2
H17F H 0.366378 0.592294 0.684360 0.192 Uiso 0.582(6) 1 calc R U P A 2
C21' C -0.0508(19) 0.085(2) 0.464(2) 0.060(7) Uani 0.388(14) 1 d . . P D 2
H21D H -0.001211 0.061188 0.444308 0.090 Uiso 0.388(14) 1 calc R U P D 2
H21E H -0.080606 0.097001 0.400389 0.090 Uiso 0.388(14) 1 calc R U P D 2
H21F H -0.075136 0.033601 0.509069 0.090 Uiso 0.388(14) 1 calc R U P D 2
C22' C -0.1456(12) 0.226(2) 0.551(2) 0.050(7) Uani 0.388(14) 1 d . . P D 2
H22D H -0.168106 0.168504 0.589342 0.074 Uiso 0.388(14) 1 calc R U P D 2
H22E H -0.168111 0.231910 0.480386 0.074 Uiso 0.388(14) 1 calc R U P D 2
H22F H -0.154071 0.290157 0.590556 0.074 Uiso 0.388(14) 1 calc R U P D 2
C18' C 0.255(2) 0.641(2) 0.899(2) 0.122(10) Uani 0.582(6) 1 d . U P A 2
H18D H 0.203978 0.636624 0.927133 0.183 Uiso 0.582(6) 1 calc R U P A 2
H18E H 0.264110 0.712051 0.874963 0.183 Uiso 0.582(6) 1 calc R U P A 2
H18F H 0.290313 0.623172 0.954612 0.183 Uiso 0.582(6) 1 calc R U P A 2
O12 O 0.456(2) 0.478(3) 0.770(5) 0.196(18) Uani 0.418(6) 1 d . U P A -1
H12 H 0.411278 0.461304 0.777924 0.294 Uiso 0.418(6) 1 calc R U P A -1
C24 C 0.459(4) 0.576(4) 0.726(5) 0.19(2) Uani 0.418(6) 1 d . U P A -1
H24A H 0.410371 0.594186 0.697297 0.292 Uiso 0.418(6) 1 d R U P A -1
H24B H 0.473781 0.626836 0.779847 0.292 Uiso 0.418(6) 1 d R U P A -1
H24C H 0.496051 0.576216 0.668437 0.292 Uiso 0.418(6) 1 d R U P A -1
O23 O 0.0902(15) 0.6455(18) 0.775(2) 0.143(9) Uani 0.582(6) 1 d . U P A 2
H23 H 0.083153 0.666973 0.713624 0.214 Uiso 0.582(6) 1 calc R U P A 2
C25 C 0.0551(18) 0.543(3) 0.788(3) 0.148(13) Uani 0.582(6) 1 d . U P A 2
H25A H 0.033084 0.521911 0.720165 0.222 Uiso 0.582(6) 1 calc R U P A 2
H25B H 0.016260 0.546902 0.842260 0.222 Uiso 0.582(6) 1 calc R U P A 2
H25C H 0.092831 0.492807 0.809426 0.222 Uiso 0.582(6) 1 calc R U P A 2
C23 C 0.1235(14) -0.0363(18) 0.8256(19) 0.063(6) Uani 0.5 1 d . . P B -2
H23A H 0.154781 -0.054187 0.764597 0.095 Uiso 0.5 1 calc R U P B -2
H23B H 0.096927 -0.097717 0.850076 0.095 Uiso 0.5 1 calc R U P B -2
H23C H 0.154824 -0.009825 0.883151 0.095 Uiso 0.5 1 calc R U P B -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.134(5) . ?
Co1 O2 2.182(4) . ?
Co1 O3 2.160(5) . ?
Co1 O6 2.023(5) . ?
Co1 O7 2.041(4) . ?
Co1 O9 2.127(5) . ?
Co2 O3 2.204(4) . ?
Co2 O4 2.145(5) . ?
Co2 O5 2.043(5) . ?
Co2 O8 2.000(5) . ?
Co2 O10 2.112(6) . ?
Co2 O11 2.051(5) . ?
S1 O9 1.617(8) . ?
S1 C17 1.75(3) . ?
S1 C18 1.72(3) . ?
S2 O10 1.589(7) . ?
S2 C19 1.813(19) . ?
S2 C20 1.79(2) . ?
S3 O11 1.515(5) . ?
S3 C21 1.758(14) . ?
S3 C22 1.770(15) . ?
S3 C21' 1.76(3) . ?
S3 C22' 1.84(2) . ?
O1 C1 1.261(8) . ?
O2 C1 1.254(8) . ?
O3 C14 1.270(8) . ?
O4 C14 1.252(8) . ?
O5 C15 1.247(8) . ?
O6 C15 1.255(8) . ?
O7 C16 1.267(8) . ?
O8 C16 1.248(8) . ?
O9 S1' 1.491(7) . ?
O10 H10 0.9(2) . ?
O10 C23 1.51(2) . ?
C1 C2 1.494(9) . ?
C2 C3 1.393(9) . ?
C2 C7 1.392(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(9) . ?
C4 C5 1.389(9) . ?
C4 C16 1.509(8) 3_557 ?
C5 H5 0.9300 . ?
C5 C6 1.388(9) . ?
C6 C7 1.400(9) . ?
C6 C8 1.488(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.385(9) . ?
C8 C13 1.404(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.400(9) . ?
C10 C11 1.386(9) . ?
C10 C15 1.501(9) 3_556 ?
C11 H11 0.9300 . ?
C11 C12 1.399(9) . ?
C12 C13 1.400(9) . ?
C12 C14 1.488(9) 2_655 ?
C13 H13 0.9300 . ?
C17 H17A 0.9595 . ?
C17 H17B 0.9603 . ?
C17 H17C 0.9599 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
S1' C17' 1.77(2) . ?
S1' C18' 1.71(2) . ?
C17' H17D 0.9600 . ?
C17' H17E 0.9600 . ?
C17' H17F 0.9600 . ?
C21' H21D 0.9600 . ?
C21' H21E 0.9600 . ?
C21' H21F 0.9600 . ?
C22' H22D 0.9600 . ?
C22' H22E 0.9600 . ?
C22' H22F 0.9600 . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?
O12 H12 0.8200 . ?
O12 C24 1.36(6) . ?
C24 H24A 0.9599 . ?
C24 H24B 0.9602 . ?
C24 H24C 0.9599 . ?
O23 H23 0.8200 . ?
O23 C25 1.45(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 60.96(17) . . ?
O1 Co1 O3 93.84(19) . . ?
O3 Co1 O2 88.87(18) . . ?
O6 Co1 O1 155.51(19) . . ?
O6 Co1 O2 95.25(18) . . ?
O6 Co1 O3 91.2(2) . . ?
O6 Co1 O7 105.7(2) . . ?
O6 Co1 O9 88.1(2) . . ?
O7 Co1 O1 98.04(18) . . ?
O7 Co1 O2 158.99(19) . . ?
O7 Co1 O3 92.14(19) . . ?
O7 Co1 O9 88.1(2) . . ?
O9 Co1 O1 86.8(2) . . ?
O9 Co1 O2 91.1(2) . . ?
O9 Co1 O3 179.3(2) . . ?
O4 Co2 O3 60.53(18) . . ?
O5 Co2 O3 99.65(18) . . ?
O5 Co2 O4 86.2(2) . . ?
O5 Co2 O10 173.2(2) . . ?
O5 Co2 O11 88.8(2) . . ?
O8 Co2 O3 100.07(18) . . ?
O8 Co2 O4 160.5(2) . . ?
O8 Co2 O5 95.5(2) . . ?
O8 Co2 O10 89.7(3) . . ?
O8 Co2 O11 95.9(2) . . ?
O10 Co2 O3 83.7(2) . . ?
O10 Co2 O4 90.3(3) . . ?
O11 Co2 O3 161.0(2) . . ?
O11 Co2 O4 103.6(2) . . ?
O11 Co2 O10 86.3(2) . . ?
O9 S1 C17 101.7(10) . . ?
O9 S1 C18 108.5(10) . . ?
C18 S1 C17 102.9(16) . . ?
O10 S2 C19 100.2(7) . . ?
O10 S2 C20 109.6(7) . . ?
C20 S2 C19 97.5(9) . . ?
O11 S3 C21 103.0(6) . . ?
O11 S3 C22 107.2(6) . . ?
O11 S3 C21' 106.9(9) . . ?
O11 S3 C22' 100.5(8) . . ?
C21 S3 C22 98.7(8) . . ?
C21' S3 C22' 95.8(15) . . ?
C1 O1 Co1 89.9(4) . . ?
C1 O2 Co1 88.0(4) . . ?
Co1 O3 Co2 104.52(19) . . ?
C14 O3 Co1 130.7(4) . . ?
C14 O3 Co2 87.4(4) . . ?
C14 O4 Co2 90.5(4) . . ?
C15 O5 Co2 127.1(4) . . ?
C15 O6 Co1 136.0(4) . . ?
C16 O7 Co1 138.2(4) . . ?
C16 O8 Co2 128.4(4) . . ?
S1 O9 Co1 117.1(4) . . ?
S1' O9 Co1 120.3(4) . . ?
Co2 O10 H10 127(10) . . ?
S2 O10 Co2 118.6(4) . . ?
C23 O10 Co2 129.3(10) . . ?
C23 O10 H10 100(10) . . ?
S3 O11 Co2 122.3(3) . . ?
O1 C1 Co1 59.5(3) . . ?
O1 C1 C2 119.1(6) . . ?
O2 C1 Co1 61.6(3) . . ?
O2 C1 O1 121.1(6) . . ?
O2 C1 C2 119.8(6) . . ?
C2 C1 Co1 177.5(5) . . ?
C3 C2 C1 120.2(6) . . ?
C7 C2 C1 120.4(6) . . ?
C7 C2 C3 119.4(6) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(6) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C16 119.4(6) . 3_557 ?
C5 C4 C3 120.0(6) . . ?
C5 C4 C16 120.4(6) . 3_557 ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.9(6) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C7 118.7(6) . . ?
C5 C6 C8 120.5(6) . . ?
C7 C6 C8 120.7(6) . . ?
C2 C7 C6 121.0(6) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C9 C8 C6 120.6(6) . . ?
C9 C8 C13 118.8(6) . . ?
C13 C8 C6 120.5(6) . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.3(6) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C15 119.4(6) . 3_556 ?
C11 C10 C9 119.9(6) . . ?
C11 C10 C15 120.6(6) . 3_556 ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(6) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C14 118.8(6) . 2_655 ?
C13 C12 C11 120.5(6) . . ?
C13 C12 C14 120.4(6) . 2_655 ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.0(6) . . ?
C12 C13 H13 120.0 . . ?
O3 C14 Co2 62.0(3) . . ?
O3 C14 C12 120.3(6) . 2_655 ?
O4 C14 Co2 59.4(4) . . ?
O4 C14 O3 120.8(6) . . ?
O4 C14 C12 118.6(6) . 2_655 ?
C12 C14 Co2 166.9(5) 2_655 . ?
O5 C15 O6 126.8(6) . . ?
O5 C15 C10 117.5(6) . 3_456 ?
O6 C15 C10 115.7(6) . 3_456 ?
O7 C16 C4 117.2(6) . 3_457 ?
O8 C16 O7 126.8(6) . . ?
O8 C16 C4 115.9(6) . 3_457 ?
S1 C17 H17A 115.0 . . ?
S1 C17 H17B 109.4 . . ?
S1 C17 H17C 103.8 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S1 C18 H18A 109.5 . . ?
S1 C18 H18B 109.5 . . ?
S1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S2 C19 H19A 109.5 . . ?
S2 C19 H19B 109.5 . . ?
S2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S2 C20 H20A 109.5 . . ?
S2 C20 H20B 109.5 . . ?
S2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S3 C21 H21A 109.5 . . ?
S3 C21 H21B 109.5 . . ?
S3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
S3 C22 H22A 109.5 . . ?
S3 C22 H22B 109.5 . . ?
S3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O9 S1' C17' 109.5(11) . . ?
O9 S1' C18' 105.2(10) . . ?
C18' S1' C17' 91.7(18) . . ?
S1' C17' H17D 109.5 . . ?
S1' C17' H17E 109.5 . . ?
S1' C17' H17F 109.5 . . ?
H17D C17' H17E 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
S3 C21' H21D 109.5 . . ?
S3 C21' H21E 109.5 . . ?
S3 C21' H21F 109.5 . . ?
H21D C21' H21E 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
S3 C22' H22D 109.5 . . ?
S3 C22' H22E 109.5 . . ?
S3 C22' H22F 109.5 . . ?
H22D C22' H22E 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
S1' C18' H18D 109.5 . . ?
S1' C18' H18E 109.5 . . ?
S1' C18' H18F 109.5 . . ?
H18D C18' H18E 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C24 O12 H12 109.5 . . ?
O12 C24 H24A 109.0 . . ?
O12 C24 H24B 110.3 . . ?
O12 C24 H24C 109.1 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 O23 H23 109.5 . . ?
O23 C25 H25A 109.5 . . ?
O23 C25 H25B 109.5 . . ?
O23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O10 C23 H23A 109.5 . . ?
O10 C23 H23B 109.5 . . ?
O10 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
Co1 O1 C1 O2 -2.3(7) . . . . ?
Co1 O1 C1 C2 177.7(6) . . . . ?
Co1 O2 C1 O1 2.2(7) . . . . ?
Co1 O2 C1 C2 -177.7(6) . . . . ?
Co1 O3 C14 Co2 -106.9(5) . . . . ?
Co1 O3 C14 O4 -97.8(8) . . . . ?
Co1 O3 C14 C12 87.8(7) . . . 2_655 ?
Co1 O6 C15 O5 6.7(12) . . . . ?
Co1 O6 C15 C10 -171.0(5) . . . 3_456 ?
Co1 O7 C16 O8 -9.3(12) . . . . ?
Co1 O7 C16 C4 168.3(5) . . . 3_457 ?
Co1 O9 S1' C17' -127.9(13) . . . . ?
Co1 O9 S1' C18' 134.7(15) . . . . ?
Co2 O3 C14 O4 9.1(7) . . . . ?
Co2 O3 C14 C12 -165.2(6) . . . 2_655 ?
Co2 O4 C14 O3 -9.4(7) . . . . ?
Co2 O4 C14 C12 165.1(6) . . . 2_655 ?
Co2 O5 C15 O6 -30.4(10) . . . . ?
Co2 O5 C15 C10 147.3(5) . . . 3_456 ?
Co2 O8 C16 O7 15.9(11) . . . . ?
Co2 O8 C16 C4 -161.7(5) . . . 3_457 ?
O1 C1 C2 C3 -24.3(10) . . . . ?
O1 C1 C2 C7 159.0(7) . . . . ?
O2 C1 C2 C3 155.7(7) . . . . ?
O2 C1 C2 C7 -21.0(10) . . . . ?
C1 C2 C3 C4 -176.1(7) . . . . ?
C1 C2 C7 C6 178.0(6) . . . . ?
C2 C3 C4 C5 -2.1(11) . . . . ?
C2 C3 C4 C16 172.5(7) . . . 3_557 ?
C3 C2 C7 C6 1.3(11) . . . . ?
C3 C4 C5 C6 1.6(11) . . . . ?
C4 C5 C6 C7 0.3(10) . . . . ?
C4 C5 C6 C8 175.8(6) . . . . ?
C5 C6 C7 C2 -1.8(10) . . . . ?
C5 C6 C8 C9 -143.3(7) . . . . ?
C5 C6 C8 C13 33.0(9) . . . . ?
C6 C8 C9 C10 174.4(6) . . . . ?
C6 C8 C13 C12 -174.4(6) . . . . ?
C7 C2 C3 C4 0.6(11) . . . . ?
C7 C6 C8 C9 32.1(9) . . . . ?
C7 C6 C8 C13 -151.6(6) . . . . ?
C8 C6 C7 C2 -177.2(6) . . . . ?
C8 C9 C10 C11 0.6(10) . . . . ?
C8 C9 C10 C15 -174.7(6) . . . 3_556 ?
C9 C8 C13 C12 2.0(9) . . . . ?
C9 C10 C11 C12 1.0(10) . . . . ?
C10 C11 C12 C13 -1.0(11) . . . . ?
C10 C11 C12 C14 -174.5(6) . . . 2_655 ?
C11 C12 C13 C8 -0.5(10) . . . . ?
C13 C8 C9 C10 -2.1(10) . . . . ?
C14 C12 C13 C8 172.8(6) 2_655 . . . ?
C15 C10 C11 C12 176.2(6) 3_556 . . . ?
C16 C4 C5 C6 -172.9(6) 3_557 . . . ?
C17 S1 O9 Co1 176.3(13) . . . . ?
C18 S1 O9 Co1 -75.7(11) . . . . ?
C19 S2 O10 Co2 -127.3(7) . . . . ?
C20 S2 O10 Co2 130.9(8) . . . . ?
C21 S3 O11 Co2 160.9(8) . . . . ?
C22 S3 O11 Co2 -95.6(6) . . . . ?
C21' S3 O11 Co2 103.8(12) . . . . ?
C22' S3 O11 Co2 -156.8(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
