# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_Co24_Na
_database_code_depnum_ccdc_archive 'CCDC 2247793'
loop_
_audit_author_name
_audit_author_address
'Yanfeng Bi'
;Liaoning Petrochemical University
China
;
_audit_update_record             
;
2023-04-08 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Na@Co24
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
{H2[Co24Cl6(C40H44O4S4)6(C8H2NO6)8Na4(H2O)8]}(C3H7NO)37.5(CH3OH)2
_chemical_formula_sum            
'C416.50 H560.50 Cl6 Co24 N45.50 Na4 O117.50 S24'
_chemical_formula_weight         10572.99

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 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.
;

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

_cell_length_a                   25.7160(11)
_cell_length_b                   25.7160(11)
_cell_length_c                   43.4014(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     28702(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.2400
_cell_measurement_theta_max      24.7231

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_F_000             10992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.860
_shelx_estimated_absorpt_T_min   0.801
_shelx_estimated_absorpt_T_max   0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5833
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54017
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         2.186
_diffrn_reflns_theta_max         25.051
_diffrn_reflns_theta_full        25.051
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12865
_reflns_number_gt                8107
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1807P)²+67.2963P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12865
_refine_ls_number_parameters     610
_refine_ls_number_restraints     217
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0836
_refine_ls_wR_factor_ref         0.2848
_refine_ls_wR_factor_gt          0.2456
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.29449(5) 0.90648(5) 0.500000 0.0334(3) Uani 1 2 d S T P A .
Co2 Co 0.24727(3) 0.83391(3) 0.55190(2) 0.0333(3) Uani 1 1 d . . . . .
Co3 Co 0.19984(4) 0.75963(5) 0.500000 0.0332(3) Uani 1 2 d S T P . .
Co4 Co 0.04846(3) 1.07286(3) 0.67594(2) 0.0368(3) Uani 1 1 d . . . . .
S1 S 0.39244(9) 0.92053(8) 0.500000 0.0348(5) Uani 1 2 d S T P A .
S2 S 0.31389(6) 0.79276(6) 0.58954(3) 0.0366(4) Uani 1 1 d . . . . .
S3 S 0.23372(9) 0.66483(9) 0.500000 0.0365(5) Uani 1 2 d S T P A .
S4 S 0.12547(7) 0.91638(7) 0.72183(4) 0.0463(5) Uani 1 1 d . . . . .
Cl1 Cl 0.20702(13) 0.85967(12) 0.500000 0.0507(9) Uani 0.870(6) 2 d S TU P A 1
Cl1' Cl 0.1709(9) 0.8833(8) 0.500000 0.049(3) Uani 0.130(6) 2 d S TU P A 2
Cl2 Cl 0.000000 1.000000 0.64737(9) 0.0494(11) Uani 0.877(7) 4 d S TU P B 1
Cl2' Cl 0.000000 1.000000 0.6218(7) 0.047(3) Uani 0.123(7) 4 d S TU P B 2
O1 O 0.31378(15) 0.85617(17) 0.53263(9) 0.0377(10) Uani 1 1 d . . . . .
O2 O 0.25176(16) 0.76364(16) 0.53371(9) 0.0373(10) Uani 1 1 d . . . . .
O3 O 0.07709(18) 1.01547(17) 0.70138(9) 0.0446(11) Uani 1 1 d . . . . .
O4 O 0.23569(17) 0.90662(16) 0.56902(9) 0.0397(10) Uani 1 1 d . . . . .
O5 O 0.26955(17) 0.95802(17) 0.53214(9) 0.0428(11) Uani 1 1 d . . . . .
O6 O 0.23624(17) 1.14235(15) 0.53238(9) 0.0367(10) Uani 1 1 d . . . . .
O7 O 0.18344(17) 1.17621(16) 0.56891(9) 0.0392(10) Uani 1 1 d . . . . .
O8 O 0.10980(16) 1.06699(16) 0.64645(9) 0.0379(10) Uani 1 1 d . . . . .
O9 O 0.12657(16) 0.98111(16) 0.64674(10) 0.0401(10) Uani 1 1 d . . . . .
C1 C 0.3598(2) 0.8535(2) 0.54555(13) 0.0328(14) Uani 1 1 d . . . . .
C2 C 0.4030(2) 0.8794(2) 0.53274(14) 0.0378(15) Uani 1 1 d . . . . .
C3 C 0.4517(3) 0.8770(3) 0.5462(2) 0.067(2) Uani 1 1 d . . . . .
H3 H 0.479724 0.896547 0.537879 0.081 Uiso 1 1 calc R U . . .
C4 C 0.4594(3) 0.8457(4) 0.5720(2) 0.093(4) Uani 1 1 d . . . . .
C5 C 0.4177(3) 0.8213(3) 0.58511(19) 0.064(2) Uani 1 1 d . . . . .
H5 H 0.422547 0.802015 0.603559 0.077 Uiso 1 1 calc R U . . .
C6 C 0.3681(3) 0.8239(3) 0.57217(15) 0.0424(16) Uani 1 1 d . . . . .
C7 C 0.2781(2) 0.7239(2) 0.54534(13) 0.0302(13) Uani 1 1 d . . . . .
C8 C 0.3118(2) 0.7308(2) 0.57078(13) 0.0360(15) Uani 1 1 d . . . . .
C9 C 0.3413(3) 0.6901(3) 0.58160(16) 0.0515(19) Uani 1 1 d . . . . .
H9 H 0.363471 0.695793 0.598775 0.062 Uiso 1 1 calc R U . . .
C10 C 0.3398(3) 0.6413(3) 0.56845(18) 0.060(2) Uani 1 1 d . . . . .
C11 C 0.3065(3) 0.6339(3) 0.54338(16) 0.0512(18) Uani 1 1 d . . . . .
H11 H 0.304332 0.600682 0.533935 0.061 Uiso 1 1 calc R U . . .
C12 C 0.2762(2) 0.6748(2) 0.53199(14) 0.0364(14) Uani 1 1 d . . . . .
C13 C 0.5142(6) 0.8480(6) 0.5880(3) 0.158(4) Uani 1 1 d D U . . .
C14 C 0.3734(4) 0.5949(4) 0.5791(2) 0.100(3) Uani 1 1 d D U . . .
C15 C 0.5523(6) 0.8275(7) 0.5628(4) 0.175(5) Uani 1 1 d D U . . .
H15A H 0.552396 0.851512 0.545279 0.262 Uiso 1 1 calc R U . . .
H15B H 0.540927 0.793031 0.555897 0.262 Uiso 1 1 calc R U . . .
H15C H 0.587421 0.825048 0.571414 0.262 Uiso 1 1 calc R U . . .
C16 C 0.5147(5) 0.8159(7) 0.6173(3) 0.165(4) Uani 1 1 d D U . . .
H16A H 0.549518 0.816977 0.626471 0.247 Uiso 1 1 calc R U . . .
H16B H 0.505578 0.779812 0.612439 0.247 Uiso 1 1 calc R U . . .
H16C H 0.489387 0.830113 0.631914 0.247 Uiso 1 1 calc R U . . .
C17 C 0.5226(6) 0.9044(7) 0.6002(4) 0.173(5) Uani 1 1 d D U . . .
H17A H 0.502179 0.909521 0.619073 0.260 Uiso 1 1 calc R U . . .
H17B H 0.511324 0.929440 0.584562 0.260 Uiso 1 1 calc R U . . .
H17C H 0.559535 0.909799 0.604766 0.260 Uiso 1 1 calc R U . . .
C18 C 0.4055(5) 0.6091(4) 0.6076(3) 0.115(3) Uani 1 1 d D U . . .
H18A H 0.425218 0.578600 0.614452 0.172 Uiso 1 1 calc R U . . .
H18B H 0.382262 0.620563 0.624126 0.172 Uiso 1 1 calc R U . . .
H18C H 0.429710 0.637248 0.602412 0.172 Uiso 1 1 calc R U . . .
C19 C 0.3380(4) 0.5488(4) 0.5846(3) 0.103(3) Uani 1 1 d D U . . .
H19A H 0.320043 0.539779 0.565416 0.155 Uiso 1 1 calc R U . . .
H19B H 0.312275 0.557685 0.600428 0.155 Uiso 1 1 calc R U . . .
H19C H 0.358694 0.519028 0.591569 0.155 Uiso 1 1 calc R U . . .
C20 C 0.4143(5) 0.5802(5) 0.5538(3) 0.124(4) Uani 1 1 d D U . . .
H20A H 0.434342 0.611176 0.548193 0.186 Uiso 1 1 calc R U . . .
H20B H 0.396240 0.566799 0.535601 0.186 Uiso 1 1 calc R U . . .
H20C H 0.437769 0.553513 0.561910 0.186 Uiso 1 1 calc R U . . .
C21 C 0.1062(3) 1.0221(3) 0.72629(13) 0.0397(16) Uani 1 1 d . . . . .
C22 C 0.1132(3) 1.0704(3) 0.73974(14) 0.0443(17) Uani 1 1 d . . . . .
C23 C 0.1445(3) 1.0756(3) 0.76560(17) 0.062(2) Uani 1 1 d . . . . .
H23 H 0.149962 1.109337 0.773966 0.074 Uiso 1 1 calc R U . . .
C24 C 0.1679(4) 1.0333(4) 0.77958(17) 0.075(3) Uani 1 1 d . . . . .
C25 C 0.1621(3) 0.9848(3) 0.76583(16) 0.058(2) Uani 1 1 d . . . . .
H25 H 0.179489 0.955586 0.774317 0.069 Uiso 1 1 calc R U . . .
C26 C 0.1310(3) 0.9785(3) 0.73972(14) 0.0450(17) Uani 1 1 d . . . . .
C27 C 0.2030(5) 1.0402(5) 0.8082(3) 0.123(3) Uani 1 1 d D U . . .
C28 C 0.2021(5) 1.0958(5) 0.8211(3) 0.128(4) Uani 1 1 d D U . . .
H28A H 0.223180 1.097359 0.839927 0.192 Uiso 1 1 calc R U . . .
H28B H 0.166214 1.105718 0.825935 0.192 Uiso 1 1 calc R U . . .
H28C H 0.216376 1.119913 0.805798 0.192 Uiso 1 1 calc R U . . .
C29 C 0.1792(6) 1.0063(6) 0.8340(3) 0.140(4) Uani 1 1 d D U . . .
H29A H 0.182780 0.969469 0.828652 0.209 Uiso 1 1 calc R U . . .
H29B H 0.142294 1.014873 0.836424 0.209 Uiso 1 1 calc R U . . .
H29C H 0.197471 1.013128 0.853445 0.209 Uiso 1 1 calc R U . . .
C30 C 0.2588(5) 1.0252(6) 0.7997(3) 0.149(4) Uani 1 1 d D U . . .
H30A H 0.277787 1.015445 0.818390 0.223 Uiso 1 1 calc R U . . .
H30B H 0.276057 1.054935 0.789911 0.223 Uiso 1 1 calc R U . . .
H30C H 0.258269 0.995794 0.785371 0.223 Uiso 1 1 calc R U . . .
C31 C 0.2203(2) 0.9969(2) 0.57134(12) 0.0333(13) Uani 1 1 d . U . C 1
N1 N 0.225(2) 1.043(3) 0.5552(10) 0.032(3) Uani 0.3333 1 d . U P C 1
C33 C 0.2030(2) 1.0872(2) 0.57112(12) 0.0328(13) Uani 1 1 d . U . C 1
C34 C 0.1745(14) 1.0838(14) 0.5958(8) 0.033(3) Uani 0.6667 1 d . U P C 1
H34 H 0.157340 1.113199 0.604343 0.040 Uiso 0.6667 1 d R U P C 1
C35 C 0.1678(2) 1.0338(2) 0.60946(13) 0.0337(13) Uani 1 1 d . U . C 1
C36 C 0.1926(14) 0.9926(14) 0.5975(9) 0.034(3) Uani 0.6667 1 d . U P C 1
H36A H 0.188023 0.959052 0.606302 0.041 Uiso 0.6667 1 d R U P C 1
Na2 Na 0.2441(6) 1.0496(7) 0.500000 0.077(4) Uani 0.3333 2 d S T P C 1
O13 O 0.1435(8) 1.0273(12) 0.500000 0.081(9) Uani 0.3333 2 d S T P C 1
O12 O 0.3515(9) 1.0777(10) 0.500000 0.077(7) Uani 0.3333 2 d S TU P C 1
N2 N 0.170(2) 1.080(2) 0.5982(13) 0.031(3) Uani 0.3333 1 d . U P D 2
N3 N 0.188(2) 0.988(2) 0.5959(14) 0.032(3) Uani 0.3333 1 d . U P E 2
C32 C 0.2285(13) 1.0452(15) 0.5591(6) 0.033(3) Uani 0.6667 1 d . U P F 2
H32 H 0.248742 1.048785 0.540915 0.039 Uiso 0.6667 1 d R U P F 2
Na1 Na 0.1485(3) 0.8993(3) 0.60531(15) 0.0361(16) Uani 0.3333 1 d . . P E 2
O10 O 0.2056(5) 0.8636(5) 0.6454(2) 0.032(3) Uani 0.3333 1 d . . P E 2
O11 O 0.0886(5) 0.9390(5) 0.5634(3) 0.047(3) Uani 0.3333 1 d . . P E 2
C37 C 0.2429(3) 0.9491(2) 0.55630(13) 0.0366(15) Uani 1 1 d . . . . .
C38 C 0.2081(2) 1.1396(2) 0.55607(12) 0.0345(14) Uani 1 1 d . . . . .
C39 C 0.1311(3) 1.0264(2) 0.63678(14) 0.0363(15) Uani 1 1 d . . . . .
O14 O 0.5295(4) 0.6799(4) 0.500000 0.109(3) Uiso 1 2 d DS U P . .
N4 N 0.4507(4) 0.7225(4) 0.500000 0.078(2) Uiso 1 2 d DS U P . .
C40 C 0.3954(4) 0.7292(6) 0.500000 0.086(3) Uiso 1 2 d DS U P . .
H40A H 0.387094 0.766351 0.500000 0.129 Uiso 1 2 calc R U P . .
H40B H 0.380686 0.712840 0.481564 0.129 Uiso 0.5 1 calc R U P . .
H40C H 0.380686 0.712840 0.518436 0.129 Uiso 0.5 1 calc R U P . .
C41 C 0.4784(8) 0.7616(7) 0.5179(4) 0.096(4) Uiso 0.5 1 d D U P . .
H41A H 0.458769 0.794250 0.517613 0.144 Uiso 0.5 1 calc R U P . .
H41B H 0.482095 0.749519 0.539204 0.144 Uiso 0.5 1 calc R U P . .
H41C H 0.512886 0.767244 0.508931 0.144 Uiso 0.5 1 calc R U P . .
C42 C 0.4783(5) 0.6747(5) 0.500000 0.108(3) Uiso 1 2 d DS U P . .
H42A H 0.461436 0.641800 0.500000 0.130 Uiso 1 2 calc R U P . .


_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 1.981(4) 10_556 ?
Co1 O1 1.981(4) . ?
Co1 O5 2.028(4) 10_556 ?
Co1 O5 2.028(4) . ?
Co1 S1 2.545(3) . ?
Co1 Cl1 2.551(3) . ?
Co2 O2 1.975(4) . ?
Co2 O1 1.988(4) . ?
Co2 O7 2.021(4) 4_465 ?
Co2 O4 2.034(4) . ?
Co2 Cl1 2.5660(19) . ?
Co2 S2 2.5930(18) . ?
Co3 O2 1.983(4) . ?
Co3 O2 1.983(4) 10_556 ?
Co3 O6 2.042(4) 11_466 ?
Co3 O6 2.042(4) 4_465 ?
Co3 Cl1 2.579(3) . ?
Co3 S3 2.589(3) . ?
Co4 O3 1.983(4) 3_665 ?
Co4 O3 1.985(4) . ?
Co4 O9 2.023(4) 3_665 ?
Co4 O8 2.037(4) . ?
Co4 Cl2 2.569(2) . ?
Co4 S4 2.5721(18) 3_665 ?
S1 C2 1.793(6) . ?
S1 C2 1.793(6) 10_556 ?
S2 C6 1.776(7) . ?
S2 C8 1.790(6) . ?
S3 C12 1.785(6) . ?
S3 C12 1.786(6) 10_556 ?
S4 C26 1.783(8) . ?
S4 C22 1.786(7) 4_465 ?
O1 C1 1.312(7) . ?
O2 C7 1.327(7) . ?
O3 C21 1.327(7) . ?
O4 C37 1.239(7) . ?
O4 Na1 2.746(8) . ?
O5 C37 1.273(7) . ?
O5 Na2 2.814(15) . ?
O6 C38 1.260(7) . ?
O6 Na2 2.776(15) . ?
O7 C38 1.265(7) . ?
O7 Na1 2.745(8) 3_665 ?
O8 C39 1.252(7) . ?
O8 Na1 2.764(8) 3_665 ?
O9 C39 1.247(7) . ?
O9 Na1 2.824(8) . ?
C1 C6 1.400(9) . ?
C1 C2 1.407(8) . ?
C2 C3 1.384(9) . ?
C3 C4 1.394(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(11) . ?
C4 C13 1.571(16) . ?
C5 C6 1.393(9) . ?
C5 H5 0.9500 . ?
C7 C12 1.390(8) . ?
C7 C8 1.415(8) . ?
C8 C9 1.374(9) . ?
C9 C10 1.380(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(10) . ?
C10 C14 1.543(12) . ?
C11 C12 1.397(9) . ?
C11 H11 0.9500 . ?
C13 C16 1.515(13) . ?
C13 C17 1.560(15) . ?
C13 C15 1.561(15) . ?
C14 C19 1.515(12) . ?
C14 C18 1.532(11) . ?
C14 C20 1.565(13) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.383(9) . ?
C21 C26 1.414(9) . ?
C22 C23 1.387(9) . ?
C23 C24 1.384(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(12) . ?
C24 C27 1.544(13) . ?
C25 C26 1.396(9) . ?
C25 H25 0.9500 . ?
C27 C30 1.529(13) . ?
C27 C28 1.539(13) . ?
C27 C29 1.548(14) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.34(4) . ?
C31 N1 1.39(6) . ?
C31 C37 1.507(9) . ?
N1 C33 1.44(6) . ?
N1 Na2 2.45(4) . ?
C33 C34 1.30(3) . ?
C33 C38 1.504(8) . ?
C34 C35 1.42(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.34(4) . ?
C35 C39 1.527(9) . ?
C36 H36A 0.9500 . ?
Na2 O13 2.65(3) . ?
Na2 O12 2.85(3) . ?
N2 Na1 2.53(6) 3_665 ?
N3 Na1 2.54(5) . ?
C32 H32 0.9500 . ?
Na1 O10 2.456(12) . ?
Na1 O11 2.594(15) . ?
O14 C42 1.324(9) . ?
N4 C42 1.420(9) . ?
N4 C40 1.432(8) . ?
N4 C41 1.455(8) 10_556 ?
N4 C41 1.455(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C41 1.55(4) 10_556 ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 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
O1 Co1 O1 91.2(3) 10_556 . ?
O1 Co1 O5 90.83(17) 10_556 10_556 ?
O1 Co1 O5 175.93(18) . 10_556 ?
O1 Co1 O5 175.93(18) 10_556 . ?
O1 Co1 O5 90.83(17) . . ?
O5 Co1 O5 86.9(2) 10_556 . ?
O1 Co1 S1 81.08(12) 10_556 . ?
O1 Co1 S1 81.08(12) . . ?
O5 Co1 S1 102.71(14) 10_556 . ?
O5 Co1 S1 102.72(14) . . ?
O1 Co1 Cl1 84.99(13) 10_556 . ?
O1 Co1 Cl1 84.99(13) . . ?
O5 Co1 Cl1 91.70(14) 10_556 . ?
O5 Co1 Cl1 91.70(14) . . ?
S1 Co1 Cl1 160.02(11) . . ?
O2 Co2 O1 92.56(18) . . ?
O2 Co2 O7 89.82(17) . 4_465 ?
O1 Co2 O7 174.41(18) . 4_465 ?
O2 Co2 O4 174.58(17) . . ?
O1 Co2 O4 90.86(18) . . ?
O7 Co2 O4 86.40(17) 4_465 . ?
O2 Co2 Cl1 84.77(14) . . ?
O1 Co2 Cl1 84.45(13) . . ?
O7 Co2 Cl1 90.74(14) 4_465 . ?
O4 Co2 Cl1 91.39(14) . . ?
O2 Co2 S2 80.79(12) . . ?
O1 Co2 S2 79.29(12) . . ?
O7 Co2 S2 106.10(13) 4_465 . ?
O4 Co2 S2 104.00(13) . . ?
Cl1 Co2 S2 157.66(9) . . ?
O2 Co3 O2 95.1(2) . 10_556 ?
O2 Co3 O6 172.79(18) . 11_466 ?
O2 Co3 O6 88.69(16) 10_556 11_466 ?
O2 Co3 O6 88.69(16) . 4_465 ?
O2 Co3 O6 172.79(18) 10_556 4_465 ?
O6 Co3 O6 86.9(2) 11_466 4_465 ?
O2 Co3 Cl1 84.26(13) . . ?
O2 Co3 Cl1 84.26(13) 10_556 . ?
O6 Co3 Cl1 90.00(14) 11_466 . ?
O6 Co3 Cl1 90.00(14) 4_465 . ?
O2 Co3 S3 79.77(13) . . ?
O2 Co3 S3 79.77(13) 10_556 . ?
O6 Co3 S3 107.00(13) 11_466 . ?
O6 Co3 S3 107.00(13) 4_465 . ?
Cl1 Co3 S3 156.23(10) . . ?
O3 Co4 O3 92.2(3) 3_665 . ?
O3 Co4 O9 89.98(19) 3_665 3_665 ?
O3 Co4 O9 174.68(18) . 3_665 ?
O3 Co4 O8 174.73(17) 3_665 . ?
O3 Co4 O8 90.41(19) . . ?
O9 Co4 O8 87.02(17) 3_665 . ?
O3 Co4 Cl2 84.64(14) 3_665 . ?
O3 Co4 Cl2 84.62(14) . . ?
O9 Co4 Cl2 90.76(14) 3_665 . ?
O8 Co4 Cl2 91.05(14) . . ?
O3 Co4 S4 80.30(13) 3_665 3_665 ?
O3 Co4 S4 80.20(13) . 3_665 ?
O9 Co4 S4 104.97(13) 3_665 3_665 ?
O8 Co4 S4 104.67(13) . 3_665 ?
Cl2 Co4 S4 158.10(10) . 3_665 ?
C2 S1 C2 104.9(4) . 10_556 ?
C2 S1 Co1 93.8(2) . . ?
C2 S1 Co1 93.8(2) 10_556 . ?
C6 S2 C8 103.4(3) . . ?
C6 S2 Co2 93.9(2) . . ?
C8 S2 Co2 93.3(2) . . ?
C12 S3 C12 102.1(4) . 10_556 ?
C12 S3 Co3 94.1(2) . . ?
C12 S3 Co3 94.1(2) 10_556 . ?
C26 S4 C22 104.8(3) . 4_465 ?
C26 S4 Co4 93.7(2) . 4_465 ?
C22 S4 Co4 94.0(2) 4_465 4_465 ?
Co1 Cl1 Co2 76.48(8) . 10_556 ?
Co1 Cl1 Co2 76.48(8) . . ?
Co2 Cl1 Co2 122.77(15) 10_556 . ?
Co1 Cl1 Co3 122.26(15) . . ?
Co2 Cl1 Co3 76.79(8) 10_556 . ?
Co2 Cl1 Co3 76.78(8) . . ?
Co4 Cl2 Co4 76.54(7) . 4_465 ?
Co4 Cl2 Co4 122.29(16) . 2_575 ?
Co4 Cl2 Co4 76.53(7) 4_465 2_575 ?
Co4 Cl2 Co4 76.53(7) . 3_665 ?
Co4 Cl2 Co4 122.30(16) 4_465 3_665 ?
Co4 Cl2 Co4 76.53(7) 2_575 3_665 ?
C1 O1 Co1 124.5(4) . . ?
C1 O1 Co2 125.6(4) . . ?
Co1 O1 Co2 105.86(19) . . ?
C7 O2 Co2 125.7(4) . . ?
C7 O2 Co3 125.8(4) . . ?
Co2 O2 Co3 107.6(2) . . ?
C21 O3 Co4 126.3(4) . 4_465 ?
C21 O3 Co4 124.6(4) . . ?
Co4 O3 Co4 106.63(18) 4_465 . ?
C37 O4 Co2 128.8(4) . . ?
C37 O4 Na1 116.0(4) . . ?
Co2 O4 Na1 105.4(2) . . ?
C37 O5 Co1 128.3(4) . . ?
C37 O5 Na2 115.7(5) . . ?
Co1 O5 Na2 106.2(2) . . ?
C38 O6 Co3 129.2(4) . 3_665 ?
C38 O6 Na2 114.0(4) . . ?
Co3 O6 Na2 105.7(2) 3_665 . ?
C38 O7 Co2 128.6(4) . 3_665 ?
C38 O7 Na1 116.7(4) . 3_665 ?
Co2 O7 Na1 105.9(2) 3_665 3_665 ?
C39 O8 Co4 127.7(4) . . ?
C39 O8 Na1 117.0(4) . 3_665 ?
Co4 O8 Na1 106.5(2) . 3_665 ?
C39 O9 Co4 129.2(4) . 4_465 ?
C39 O9 Na1 117.1(4) . . ?
Co4 O9 Na1 104.8(2) 4_465 . ?
O1 C1 C6 121.3(5) . . ?
O1 C1 C2 121.2(5) . . ?
C6 C1 C2 117.6(6) . . ?
C3 C2 C1 121.7(6) . . ?
C3 C2 S1 119.8(5) . . ?
C1 C2 S1 118.2(5) . . ?
C2 C3 C4 119.6(7) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.2(7) . . ?
C5 C4 C13 122.5(8) . . ?
C3 C4 C13 117.5(8) . . ?
C4 C5 C6 121.9(7) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 119.9(6) . . ?
C5 C6 S2 121.7(5) . . ?
C1 C6 S2 118.4(5) . . ?
O2 C7 C12 121.6(5) . . ?
O2 C7 C8 120.9(5) . . ?
C12 C7 C8 117.5(5) . . ?
C9 C8 C7 120.6(6) . . ?
C9 C8 S2 120.4(5) . . ?
C7 C8 S2 119.0(5) . . ?
C8 C9 C10 122.4(6) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C9 C10 C11 117.5(7) . . ?
C9 C10 C14 124.3(7) . . ?
C11 C10 C14 118.2(7) . . ?
C12 C11 C10 121.0(7) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C7 C12 C11 121.0(6) . . ?
C7 C12 S3 118.4(5) . . ?
C11 C12 S3 120.5(5) . . ?
C16 C13 C17 102.7(13) . . ?
C16 C13 C15 113.5(13) . . ?
C17 C13 C15 117.8(14) . . ?
C16 C13 C4 111.0(11) . . ?
C17 C13 C4 108.0(11) . . ?
C15 C13 C4 103.9(12) . . ?
C19 C14 C18 112.5(9) . . ?
C19 C14 C10 108.4(8) . . ?
C18 C14 C10 111.1(8) . . ?
C19 C14 C20 109.0(10) . . ?
C18 C14 C20 105.1(9) . . ?
C10 C14 C20 110.7(9) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 C22 122.2(6) . . ?
O3 C21 C26 119.2(6) . . ?
C22 C21 C26 118.6(6) . . ?
C21 C22 C23 120.3(7) . . ?
C21 C22 S4 118.2(5) . 3_665 ?
C23 C22 S4 121.4(6) . 3_665 ?
C24 C23 C22 122.0(8) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 C25 118.0(7) . . ?
C23 C24 C27 121.1(9) . . ?
C25 C24 C27 120.7(9) . . ?
C24 C25 C26 120.9(7) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C21 120.0(7) . . ?
C25 C26 S4 120.2(6) . . ?
C21 C26 S4 119.7(5) . . ?
C30 C27 C28 109.6(12) . . ?
C30 C27 C24 109.1(9) . . ?
C28 C27 C24 113.0(9) . . ?
C30 C27 C29 113.8(11) . . ?
C28 C27 C29 104.6(11) . . ?
C24 C27 C29 106.7(9) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 N1 123(3) . . ?
C36 C31 C37 120.2(16) . . ?
N1 C31 C37 117(2) . . ?
C31 N1 C33 114(3) . . ?
C31 N1 Na2 124(3) . . ?
C33 N1 Na2 120(3) . . ?
C34 C33 N1 124(3) . . ?
C34 C33 C38 117.9(18) . . ?
N1 C33 C38 117(2) . . ?
C33 C34 C35 118(3) . . ?
C33 C34 H34 121.8 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 120(2) . . ?
C36 C35 C39 119.7(17) . . ?
C34 C35 C39 120.6(15) . . ?
C35 C36 C31 121(3) . . ?
C35 C36 H36A 120.1 . . ?
C31 C36 H36A 118.7 . . ?
N1 Na2 N1 156(3) . 10_556 ?
N1 Na2 O13 77.9(13) . . ?
N1 Na2 O13 77.9(13) 10_556 . ?
N1 Na2 O6 122.4(17) . 10_556 ?
N1 Na2 O6 63.0(15) 10_556 10_556 ?
O13 Na2 O6 96.6(7) . 10_556 ?
N1 Na2 O6 63.0(15) . . ?
N1 Na2 O6 122.4(17) 10_556 . ?
O13 Na2 O6 96.6(7) . . ?
O6 Na2 O6 60.8(4) 10_556 . ?
N1 Na2 O5 118.5(17) . 10_556 ?
N1 Na2 O5 60.5(16) 10_556 10_556 ?
O13 Na2 O5 92.7(7) . 10_556 ?
O6 Na2 O5 119.02(14) 10_556 10_556 ?
O6 Na2 O5 170.7(6) . 10_556 ?
N1 Na2 O5 60.5(16) . . ?
N1 Na2 O5 118.5(17) 10_556 . ?
O13 Na2 O5 92.7(7) . . ?
O6 Na2 O5 170.7(6) 10_556 . ?
O6 Na2 O5 119.02(14) . . ?
O5 Na2 O5 59.4(4) 10_556 . ?
N1 Na2 O12 102.1(13) . . ?
N1 Na2 O12 102.1(13) 10_556 . ?
O13 Na2 O12 177.8(11) . . ?
O6 Na2 O12 81.5(6) 10_556 . ?
O6 Na2 O12 81.5(6) . . ?
O5 Na2 O12 89.3(6) 10_556 . ?
O5 Na2 O12 89.3(6) . . ?
O10 Na1 N2 103.8(15) . 4_465 ?
O10 Na1 N3 102.3(14) . . ?
N2 Na1 N3 154(2) 4_465 . ?
O10 Na1 O11 178.8(5) . . ?
N2 Na1 O11 77.2(15) 4_465 . ?
N3 Na1 O11 76.6(13) . . ?
O10 Na1 O7 87.9(4) . 4_465 ?
N2 Na1 O7 64.0(11) 4_465 4_465 ?
N3 Na1 O7 120.3(15) . 4_465 ?
O11 Na1 O7 93.2(4) . 4_465 ?
O10 Na1 O4 86.8(4) . . ?
N2 Na1 O4 123.1(12) 4_465 . ?
N3 Na1 O4 61.3(15) . . ?
O11 Na1 O4 93.2(4) . . ?
O7 Na1 O4 60.7(2) 4_465 . ?
O10 Na1 O8 87.9(3) . 4_465 ?
N2 Na1 O8 59.4(12) 4_465 4_465 ?
N3 Na1 O8 118.9(15) . 4_465 ?
O11 Na1 O8 92.1(4) . 4_465 ?
O7 Na1 O8 120.2(3) 4_465 4_465 ?
O4 Na1 O8 174.6(3) . 4_465 ?
O10 Na1 O9 87.0(3) . . ?
N2 Na1 O9 117.8(12) 4_465 . ?
N3 Na1 O9 60.7(15) . . ?
O11 Na1 O9 92.0(4) . . ?
O7 Na1 O9 174.8(3) 4_465 . ?
O4 Na1 O9 118.5(3) . . ?
O8 Na1 O9 60.01(19) 4_465 . ?
O4 C37 O5 127.3(6) . . ?
O4 C37 C31 117.9(5) . . ?
O5 C37 C31 114.7(5) . . ?
O6 C38 O7 127.3(6) . . ?
O6 C38 C33 117.1(5) . . ?
O7 C38 C33 115.6(5) . . ?
O9 C39 O8 128.4(6) . . ?
O9 C39 C35 116.3(5) . . ?
O8 C39 C35 115.2(5) . . ?
C42 N4 C40 126.8(11) . . ?
C42 N4 C41 110.7(11) . 10_556 ?
C40 N4 C41 113.8(12) . 10_556 ?
C42 N4 C41 110.7(11) . . ?
C40 N4 C41 113.8(12) . . ?
C41 N4 C41 64.5(17) 10_556 . ?
N4 C40 H40A 109.5 . . ?
N4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 C41 C41 57.7(8) . 10_556 ?
N4 C41 H41A 109.5 . . ?
C41 C41 H41A 89.3 10_556 . ?
N4 C41 H41B 109.5 . . ?
C41 C41 H41B 160.7 10_556 . ?
H41A C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
C41 C41 H41C 66.6 10_556 . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O14 C42 N4 114.1(12) . . ?
O14 C42 H42A 123.0 . . ?
N4 C42 H42A 123.0 . . ?

_refine_diff_density_max         1.259
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.129

# start Validation Reply Form
_vrf_FORMU01_Co24_Na             
;
PROBLEM:  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
RESPONSE: Solvent molecules estimated from SQUEEZE and TGA experiment, 
hydrogen atoms to balance the charge and on coordinated waters 
cannot be properly modeled and were included in the formula directly.
;
# end Validation Reply Form




####################################################################### 
# 
# 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_Co24_Cu
_database_code_depnum_ccdc_archive 'CCDC 2247794'
loop_
_audit_author_name
_audit_author_address
'Yanfeng Bi'
;Liaoning Petrochemical University
China
;
_audit_update_record             
;
2023-04-08 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Cu@Co24
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'[Co24Cl6(C40H44O4S4)6(C8H2NO6)8Cu2.5Na(H2O)3.5](CHCl3)25.5(CH3OH)5(H2O)4'
_chemical_formula_sum            
'C334.50 H337 Cl82.50 Co24 Cu2.50 N8 Na O84.50 S24'
_chemical_formula_weight         11111.33

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 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.
;

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

_cell_length_a                   25.981(3)
_cell_length_b                   25.981(3)
_cell_length_c                   43.544(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     29393(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9801
_cell_measurement_theta_min      2.2171
_cell_measurement_theta_max      24.9592

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             11188
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    1.259
_shelx_estimated_absorpt_T_min   0.744
_shelx_estimated_absorpt_T_max   0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6398
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52338
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         2.175
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_full        25.047
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             13116
_reflns_number_gt                8461
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1470P)²+107.8907P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13116
_refine_ls_number_parameters     607
_refine_ls_number_restraints     222
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0728
_refine_ls_wR_factor_ref         0.2482
_refine_ls_wR_factor_gt          0.2099
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.26199(4) 0.69876(4) 0.500000 0.0359(3) Uani 1 2 d S T P A .
Co2 Co 0.33484(3) 0.74536(3) 0.55049(2) 0.0350(2) Uani 1 1 d . . . . .
Co3 Co 0.40574(4) 0.79222(4) 0.500000 0.0343(3) Uani 1 2 d S T P . .
Co4 Co 0.42945(3) 0.45234(3) 0.32506(2) 0.0400(2) Uani 1 1 d . . . . .
S1 S 0.16631(7) 0.73239(7) 0.500000 0.0377(4) Uani 1 2 d S T P A .
S2 S 0.29337(5) 0.81173(5) 0.58920(3) 0.0399(3) Uani 1 1 d . . . . .
S3 S 0.41957(7) 0.89076(8) 0.500000 0.0356(4) Uani 1 2 d S T P A .
S4 S 0.37646(6) 0.41580(6) 0.27880(3) 0.0509(4) Uani 1 1 d . . . . .
Cl1 Cl 0.35666(17) 0.7122(2) 0.500000 0.089(2) Uani 0.747(9) 2 d S T P A 1
Cl2 Cl 0.500000 0.500000 0.34871(18) 0.092(3) Uani 0.727(12) 4 d S T P B 1
Cl1' Cl 0.3832(4) 0.6714(4) 0.500000 0.062(4) Uani 0.253(9) 2 d S T P A 2
Cl2' Cl 0.500000 0.500000 0.3781(3) 0.061(5) Uani 0.273(12) 4 d S T P B 2
O1 O 0.26406(13) 0.75007(14) 0.53369(8) 0.0398(9) Uani 1 1 d . . . . .
O2 O 0.35653(14) 0.81184(13) 0.53263(8) 0.0381(8) Uani 1 1 d . . . . .
O3 O 0.48533(15) 0.42284(16) 0.29948(8) 0.0477(10) Uani 1 1 d . . . . .
O4 O 0.31860(14) 0.67406(14) 0.43215(8) 0.0425(9) Uani 1 1 d . . . . .
O5 O 0.26569(15) 0.64111(14) 0.46808(8) 0.0423(9) Uani 1 1 d . . . . .
O6 O 0.23227(15) 0.45760(13) 0.46810(8) 0.0417(9) Uani 1 1 d . . . . .
O7 O 0.26597(15) 0.40681(14) 0.43175(8) 0.0426(9) Uani 1 1 d . . . . .
O8 O 0.37479(15) 0.48057(14) 0.35472(9) 0.0457(9) Uani 1 1 d . . . . .
O9 O 0.39124(15) 0.56577(15) 0.35472(8) 0.0442(9) Uani 1 1 d . . . . .
C1 C 0.22594(19) 0.77625(19) 0.54528(11) 0.0328(11) Uani 1 1 d . . . . .
C2 C 0.17596(19) 0.7747(2) 0.53181(12) 0.0369(12) Uani 1 1 d . . . . .
C3 C 0.1363(2) 0.8049(3) 0.54320(15) 0.0547(16) Uani 1 1 d . . . . .
H3A H 0.103150 0.802212 0.534079 0.066 Uiso 1 1 calc R U . . .
C4 C 0.1433(3) 0.8390(3) 0.56759(16) 0.070(2) Uani 1 1 d . . . . .
C5 C 0.1920(2) 0.8395(3) 0.58085(16) 0.0610(18) Uani 1 1 d . . . . .
H5A H 0.197866 0.861285 0.598017 0.073 Uiso 1 1 calc R U . . .
C6 C 0.2319(2) 0.8099(2) 0.57014(12) 0.0381(12) Uani 1 1 d . . . . .
C7 C 0.35354(18) 0.85766(19) 0.54560(11) 0.0305(11) Uani 1 1 d . . . . .
C8 C 0.3239(2) 0.8659(2) 0.57169(13) 0.0441(14) Uani 1 1 d . . . . .
C9 C 0.3204(3) 0.9143(3) 0.58443(19) 0.088(3) Uani 1 1 d . . . . .
H9A H 0.299634 0.918916 0.602160 0.106 Uiso 1 1 calc R U . . .
C10 C 0.3458(5) 0.9560(3) 0.5725(3) 0.131(5) Uani 1 1 d . . . . .
C11 C 0.3751(3) 0.9486(3) 0.54581(19) 0.086(3) Uani 1 1 d . . . . .
H11A H 0.392644 0.976980 0.536856 0.103 Uiso 1 1 calc R U . . .
C12 C 0.3786(2) 0.9003(2) 0.53231(13) 0.0401(13) Uani 1 1 d . . . . .
C13 C 0.1002(4) 0.8733(6) 0.5794(3) 0.147(2) Uani 1 1 d . U . . .
C15 C 0.0508(4) 0.8424(5) 0.5839(3) 0.148(3) Uani 1 1 d . U . . .
H15A H 0.044684 0.820880 0.565745 0.222 Uiso 1 1 calc R U . . .
H15B H 0.054177 0.820361 0.602057 0.222 Uiso 1 1 calc R U . . .
H15C H 0.021779 0.865996 0.586706 0.222 Uiso 1 1 calc R U . . .
C16 C 0.0847(4) 0.9117(5) 0.5515(3) 0.148(3) Uani 1 1 d . U . . .
H16A H 0.075144 0.891365 0.533458 0.223 Uiso 1 1 calc R U . . .
H16B H 0.055454 0.933074 0.557817 0.223 Uiso 1 1 calc R U . . .
H16C H 0.114067 0.933783 0.546527 0.223 Uiso 1 1 calc R U . . .
C17 C 0.1136(4) 0.9067(5) 0.6048(3) 0.147(3) Uani 1 1 d . U . . .
H17A H 0.083422 0.927115 0.610727 0.221 Uiso 1 1 calc R U . . .
H17B H 0.124813 0.885862 0.622342 0.221 Uiso 1 1 calc R U . . .
H17C H 0.141506 0.929818 0.598601 0.221 Uiso 1 1 calc R U . . .
C14 C 0.3293(8) 1.0149(6) 0.5799(5) 0.0899(19) Uani 0.515(7) 1 d . U P C 1
C18 C 0.2915(8) 1.0168(6) 0.6069(4) 0.0900(19) Uani 0.515(7) 1 d . U P C 1
H18A H 0.257773 1.004108 0.600227 0.135 Uiso 0.515(7) 1 calc R U P C 1
H18B H 0.304335 0.995086 0.623677 0.135 Uiso 0.515(7) 1 calc R U P C 1
H18C H 0.288111 1.052339 0.614188 0.135 Uiso 0.515(7) 1 calc R U P C 1
C19 C 0.3800(8) 1.0344(7) 0.5909(5) 0.0900(19) Uani 0.515(7) 1 d . U P C 1
H19A H 0.404846 1.033536 0.573920 0.135 Uiso 0.515(7) 1 calc R U P C 1
H19B H 0.376212 1.069857 0.598193 0.135 Uiso 0.515(7) 1 calc R U P C 1
H19C H 0.392436 1.012604 0.607683 0.135 Uiso 0.515(7) 1 calc R U P C 1
C20 C 0.3094(8) 1.0484(5) 0.5528(4) 0.0901(19) Uani 0.515(7) 1 d . U P C 1
H20A H 0.276041 1.035215 0.545791 0.135 Uiso 0.515(7) 1 calc R U P C 1
H20B H 0.305463 1.084152 0.559574 0.135 Uiso 0.515(7) 1 calc R U P C 1
H20C H 0.334133 1.046970 0.535785 0.135 Uiso 0.515(7) 1 calc R U P C 1
C14' C 0.3607(9) 1.0051(7) 0.5963(5) 0.0900(19) Uani 0.485(7) 1 d . U P C 2
C18' C 0.3312(8) 1.0058(6) 0.6239(4) 0.0900(19) Uani 0.485(7) 1 d . U P C 2
H18D H 0.342315 0.977523 0.637242 0.135 Uiso 0.485(7) 1 calc R U P C 2
H18E H 0.336459 1.038666 0.634487 0.135 Uiso 0.485(7) 1 calc R U P C 2
H18F H 0.294685 1.001668 0.618925 0.135 Uiso 0.485(7) 1 calc R U P C 2
C19' C 0.4207(8) 1.0124(6) 0.6039(4) 0.0901(19) Uani 0.485(7) 1 d . U P C 2
H19D H 0.440508 1.011835 0.584786 0.135 Uiso 0.485(7) 1 calc R U P C 2
H19E H 0.425897 1.045372 0.614354 0.135 Uiso 0.485(7) 1 calc R U P C 2
H19F H 0.432219 0.984299 0.617287 0.135 Uiso 0.485(7) 1 calc R U P C 2
C20' C 0.3458(9) 1.0491(6) 0.5733(5) 0.0901(19) Uani 0.485(7) 1 d . U P C 2
H20D H 0.367305 1.046587 0.554903 0.135 Uiso 0.485(7) 1 calc R U P C 2
H20E H 0.309502 1.045594 0.567586 0.135 Uiso 0.485(7) 1 calc R U P C 2
H20F H 0.351276 1.082591 0.583147 0.135 Uiso 0.485(7) 1 calc R U P C 2
C21 C 0.4794(2) 0.3944(2) 0.27469(12) 0.0419(13) Uani 1 1 d . . . . .
C22 C 0.5229(2) 0.3708(2) 0.26094(13) 0.0496(15) Uani 1 1 d . . . . .
C23 C 0.5164(3) 0.3405(3) 0.23452(15) 0.072(2) Uani 1 1 d . . . . .
H23A H 0.545545 0.324042 0.225685 0.086 Uiso 1 1 calc R U . . .
C24 C 0.4684(4) 0.3340(3) 0.22099(18) 0.085(3) Uani 1 1 d . . . . .
C25 C 0.4262(3) 0.3574(3) 0.23492(16) 0.072(2) Uani 1 1 d . . . . .
H25A H 0.392892 0.352560 0.226368 0.086 Uiso 1 1 calc R U . . .
C26 C 0.4316(2) 0.3874(2) 0.26084(13) 0.0489(15) Uani 1 1 d . . . . .
C27 C 0.4624(7) 0.3005(7) 0.1929(3) 0.183(3) Uani 1 1 d . U . . .
C28 C 0.4100(6) 0.3008(6) 0.1792(3) 0.182(3) Uani 1 1 d . U . . .
H28A H 0.409321 0.278215 0.161151 0.274 Uiso 1 1 calc R U . . .
H28B H 0.385019 0.288474 0.194362 0.274 Uiso 1 1 calc R U . . .
H28C H 0.401023 0.335942 0.172976 0.274 Uiso 1 1 calc R U . . .
C29 C 0.4940(6) 0.3291(6) 0.1669(3) 0.183(3) Uani 1 1 d . U . . .
H29A H 0.530183 0.331678 0.173089 0.275 Uiso 1 1 calc R U . . .
H29B H 0.491460 0.309735 0.147682 0.275 Uiso 1 1 calc R U . . .
H29C H 0.479893 0.363761 0.163929 0.275 Uiso 1 1 calc R U . . .
C30 C 0.4786(6) 0.2454(6) 0.2005(3) 0.183(3) Uani 1 1 d . U . . .
H30A H 0.513207 0.245654 0.209517 0.275 Uiso 1 1 calc R U . . .
H30B H 0.454270 0.230526 0.215228 0.275 Uiso 1 1 calc R U . . .
H30C H 0.478830 0.224687 0.181705 0.275 Uiso 1 1 calc R U . . .
C31 C 0.2977(2) 0.5863(2) 0.42914(11) 0.0363(11) Uani 1 1 d . U . D 1
C32 C 0.3299(11) 0.5834(10) 0.4045(8) 0.036(3) Uani 0.6667 1 d . U P D 1
H32A H 0.348366 0.612135 0.396789 0.044 Uiso 0.6667 1 calc R U P D 1
C33 C 0.3333(2) 0.5327(2) 0.39132(12) 0.0364(11) Uani 1 1 d . U . D 1
C34 C 0.3111(15) 0.4910(15) 0.4021(6) 0.035(3) Uani 0.6667 1 d . U P D 1
H34A H 0.314876 0.458588 0.392203 0.042 Uiso 0.6667 1 calc R U P D 1
C35 C 0.2808(2) 0.4967(2) 0.42933(11) 0.0347(11) Uani 1 1 d . U . D 1
N3 N 0.2768(17) 0.543(2) 0.4449(8) 0.033(3) Uani 0.3333 1 d . U P D 1
Na1 Na 0.2368(4) 0.5512(4) 0.500000 0.031(2) Uani 0.25 2 d S T P D 1
O11 O 0.1426(8) 0.5791(11) 0.500000 0.081(9) Uani 0.25 2 d S T P D 1
N1 N 0.3254(19) 0.5772(17) 0.4031(13) 0.035(3) Uani 0.3333 1 d . U P E 2
N2 N 0.310(3) 0.491(2) 0.4058(10) 0.034(3) Uani 0.3333 1 d . U P F 2
C36 C 0.2718(10) 0.5450(12) 0.4408(5) 0.036(3) Uani 0.6667 1 d . U P G 2
H36A H 0.257026 0.545322 0.464555 0.043 Uiso 0.6667 1 d R U P G 2
Cu1 Cu 0.34086(14) 0.39319(13) 0.38629(8) 0.0842(10) Uani 0.3125 1 d . . P H 2
O10 O 0.2846(8) 0.3580(10) 0.3463(5) 0.132(9) Uani 0.3125 1 d . . P I 2
C37 C 0.2940(2) 0.6384(2) 0.44458(12) 0.0378(12) Uani 1 1 d . . . . .
C38 C 0.2584(2) 0.4497(2) 0.44430(12) 0.0388(13) Uani 1 1 d . . . . .
C39 C 0.3700(2) 0.5256(2) 0.36465(13) 0.0398(13) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.983(4) . ?
Co1 O1 1.983(4) 10_556 ?
Co1 O5 2.045(4) 10_556 ?
Co1 O5 2.045(4) . ?
Co1 Cl1 2.484(4) . ?
Co1 S1 2.635(2) . ?
Co2 O2 1.976(3) . ?
Co2 O1 1.983(4) . ?
Co2 O7 2.045(4) 11_566 ?
Co2 O4 2.045(4) 10_556 ?
Co2 Cl1 2.428(3) . ?
Co2 S2 2.6411(16) . ?
Co3 O2 1.978(3) 10_556 ?
Co3 O2 1.978(3) . ?
Co3 O6 2.037(4) 11_566 ?
Co3 O6 2.037(4) 4_565 ?
Co3 Cl1 2.439(5) . ?
Co3 S3 2.585(2) . ?
Co4 O3 1.973(4) 4_565 ?
Co4 O3 1.984(4) . ?
Co4 O9 2.050(4) 3_655 ?
Co4 O8 2.055(4) . ?
Co4 Cl2 2.440(3) . ?
Co4 S4 2.6181(16) . ?
S1 C2 1.786(5) . ?
S1 C2 1.786(5) 10_556 ?
S2 C8 1.787(6) . ?
S2 C6 1.801(5) . ?
S3 C12 1.781(5) . ?
S3 C12 1.781(5) 10_556 ?
S4 C22 1.780(7) 4_565 ?
S4 C26 1.790(6) . ?
O1 C1 1.303(6) . ?
O2 C7 1.320(6) . ?
O3 C21 1.318(6) . ?
O4 C37 1.250(6) . ?
O5 C37 1.262(6) . ?
O5 Na1 2.820(9) . ?
O6 C38 1.255(6) . ?
O6 Na1 2.803(9) . ?
O7 C38 1.256(6) . ?
O8 C39 1.253(6) . ?
O9 C39 1.259(6) . ?
C1 C6 1.399(7) . ?
C1 C2 1.426(7) . ?
C2 C3 1.387(8) . ?
C3 C4 1.395(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.391(9) . ?
C4 C13 1.520(12) . ?
C5 C6 1.373(8) . ?
C5 H5A 0.9500 . ?
C7 C8 1.390(7) . ?
C7 C12 1.409(7) . ?
C8 C9 1.375(9) . ?
C9 C10 1.370(10) . ?
C9 H9A 0.9500 . ?
C10 C11 1.403(10) . ?
C10 C14 1.623(18) . ?
C10 C14' 1.69(2) . ?
C11 C12 1.391(9) . ?
C11 H11A 0.9500 . ?
C13 C17 1.448(14) . ?
C13 C15 1.527(18) . ?
C13 C16 1.623(19) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C14 C19 1.49(3) . ?
C14 C18 1.53(2) . ?
C14 C20 1.56(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C14' C18' 1.42(2) . ?
C14' C20' 1.57(3) . ?
C14' C19' 1.60(3) . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21 C26 1.393(8) . ?
C21 C22 1.418(8) . ?
C22 C23 1.404(9) . ?
C23 C24 1.391(11) . ?
C23 H23A 0.9500 . ?
C24 C25 1.392(11) . ?
C24 C27 1.511(14) . ?
C25 C26 1.379(9) . ?
C25 H25A 0.9500 . ?
C27 C28 1.488(19) . ?
C27 C30 1.53(2) . ?
C27 C29 1.58(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.36(3) . ?
C31 N3 1.43(5) . ?
C31 C37 1.514(7) . ?
C32 C33 1.44(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.32(4) . ?
C33 C39 1.513(7) . ?
C34 C35 1.43(3) . ?
C34 H34A 0.9500 . ?
C35 N3 1.38(5) . ?
C35 C38 1.502(7) . ?
N3 Na1 2.62(4) . ?
Na1 O11 2.55(3) . ?
C36 H36A 1.1049 . ?

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 O1 95.4(2) . 10_556 ?
O1 Co1 O5 89.34(15) . 10_556 ?
O1 Co1 O5 173.53(16) 10_556 10_556 ?
O1 Co1 O5 173.53(16) . . ?
O1 Co1 O5 89.33(15) 10_556 . ?
O5 Co1 O5 85.6(2) 10_556 . ?
O1 Co1 Cl1 83.03(14) . . ?
O1 Co1 Cl1 83.03(14) 10_556 . ?
O5 Co1 Cl1 93.23(15) 10_556 . ?
O5 Co1 Cl1 93.23(15) . . ?
O1 Co1 S1 78.62(11) . . ?
O1 Co1 S1 78.62(11) 10_556 . ?
O5 Co1 S1 106.69(12) 10_556 . ?
O5 Co1 S1 106.69(12) . . ?
Cl1 Co1 S1 152.55(14) . . ?
O2 Co2 O1 93.75(16) . . ?
O2 Co2 O7 90.80(15) . 11_566 ?
O1 Co2 O7 175.19(15) . 11_566 ?
O2 Co2 O4 174.93(16) . 10_556 ?
O1 Co2 O4 90.05(15) . 10_556 ?
O7 Co2 O4 85.32(15) 11_566 10_556 ?
O2 Co2 Cl1 83.53(15) . . ?
O1 Co2 Cl1 84.51(15) . . ?
O7 Co2 Cl1 94.46(15) 11_566 . ?
O4 Co2 Cl1 93.52(16) 10_556 . ?
O2 Co2 S2 78.28(10) . . ?
O1 Co2 S2 79.45(11) . . ?
O7 Co2 S2 103.05(12) 11_566 . ?
O4 Co2 S2 105.75(11) 10_556 . ?
Cl1 Co2 S2 154.78(13) . . ?
O2 Co3 O2 91.8(2) 10_556 . ?
O2 Co3 O6 176.13(16) 10_556 11_566 ?
O2 Co3 O6 91.04(15) . 11_566 ?
O2 Co3 O6 91.04(15) 10_556 4_565 ?
O2 Co3 O6 176.13(16) . 4_565 ?
O6 Co3 O6 86.0(2) 11_566 4_565 ?
O2 Co3 Cl1 83.20(14) 10_556 . ?
O2 Co3 Cl1 83.21(14) . . ?
O6 Co3 Cl1 94.56(14) 11_566 . ?
O6 Co3 Cl1 94.56(14) 4_565 . ?
O2 Co3 S3 80.49(11) 10_556 . ?
O2 Co3 S3 80.49(11) . . ?
O6 Co3 S3 102.56(12) 11_566 . ?
O6 Co3 S3 102.56(12) 4_565 . ?
Cl1 Co3 S3 156.47(14) . . ?
O3 Co4 O3 93.7(2) 4_565 . ?
O3 Co4 O9 175.16(16) 4_565 3_655 ?
O3 Co4 O9 90.57(16) . 3_655 ?
O3 Co4 O8 90.10(17) 4_565 . ?
O3 Co4 O8 175.19(16) . . ?
O9 Co4 O8 85.55(15) 3_655 . ?
O3 Co4 Cl2 83.51(16) 4_565 . ?
O3 Co4 Cl2 83.29(16) . . ?
O9 Co4 Cl2 94.67(17) 3_655 . ?
O8 Co4 Cl2 94.18(17) . . ?
O3 Co4 S4 79.50(11) 4_565 . ?
O3 Co4 S4 79.21(11) . . ?
O9 Co4 S4 103.63(12) 3_655 . ?
O8 Co4 S4 104.45(12) . . ?
Cl2 Co4 S4 154.66(17) . . ?
C2 S1 C2 101.7(3) . 10_556 ?
C2 S1 Co1 94.11(18) . . ?
C2 S1 Co1 94.12(18) 10_556 . ?
C8 S2 C6 102.6(3) . . ?
C8 S2 Co2 93.52(19) . . ?
C6 S2 Co2 92.88(18) . . ?
C12 S3 C12 104.4(4) . 10_556 ?
C12 S3 Co3 93.10(18) . . ?
C12 S3 Co3 93.10(18) 10_556 . ?
C22 S4 C26 104.2(3) 4_565 . ?
C22 S4 Co4 93.16(19) 4_565 . ?
C26 S4 Co4 93.72(19) . . ?
Co2 Cl1 Co2 129.7(2) . 10_556 ?
Co2 Cl1 Co3 79.61(12) . . ?
Co2 Cl1 Co3 79.61(12) 10_556 . ?
Co2 Cl1 Co1 79.56(12) . . ?
Co2 Cl1 Co1 79.56(12) 10_556 . ?
Co3 Cl1 Co1 129.6(2) . . ?
Co4 Cl2 Co4 130.1(3) . 2_665 ?
Co4 Cl2 Co4 79.74(13) . 3_655 ?
Co4 Cl2 Co4 79.74(13) 2_665 3_655 ?
Co4 Cl2 Co4 79.74(13) . 4_565 ?
Co4 Cl2 Co4 79.74(13) 2_665 4_565 ?
Co4 Cl2 Co4 130.1(3) 3_655 4_565 ?
C1 O1 Co2 126.4(3) . . ?
C1 O1 Co1 128.1(3) . . ?
Co2 O1 Co1 104.87(16) . . ?
C7 O2 Co2 127.1(3) . . ?
C7 O2 Co3 125.3(3) . . ?
Co2 O2 Co3 103.99(16) . . ?
C21 O3 Co4 127.4(4) . 3_655 ?
C21 O3 Co4 126.2(4) . . ?
Co4 O3 Co4 104.49(16) 3_655 . ?
C37 O4 Co2 128.1(3) . 10_556 ?
C37 O5 Co1 128.3(3) . . ?
C37 O5 Na1 120.6(4) . . ?
Co1 O5 Na1 105.02(17) . . ?
C38 O6 Co3 128.5(3) . 3_655 ?
C38 O6 Na1 121.9(4) . . ?
Co3 O6 Na1 104.42(17) 3_655 . ?
C38 O7 Co2 128.6(3) . 12_656 ?
C39 O8 Co4 128.3(4) . . ?
C39 O9 Co4 127.4(4) . 4_565 ?
O1 C1 C6 122.8(5) . . ?
O1 C1 C2 121.2(4) . . ?
C6 C1 C2 115.9(5) . . ?
C3 C2 C1 121.0(5) . . ?
C3 C2 S1 121.4(4) . . ?
C1 C2 S1 117.7(4) . . ?
C2 C3 C4 122.3(6) . . ?
C2 C3 H3A 118.9 . . ?
C4 C3 H3A 118.9 . . ?
C5 C4 C3 116.2(6) . . ?
C5 C4 C13 121.5(7) . . ?
C3 C4 C13 122.3(7) . . ?
C6 C5 C4 122.7(6) . . ?
C6 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
C5 C6 C1 121.9(5) . . ?
C5 C6 S2 119.9(4) . . ?
C1 C6 S2 118.1(4) . . ?
O2 C7 C8 121.5(4) . . ?
O2 C7 C12 120.4(4) . . ?
C8 C7 C12 118.1(5) . . ?
C9 C8 C7 120.4(5) . . ?
C9 C8 S2 121.3(5) . . ?
C7 C8 S2 118.2(4) . . ?
C10 C9 C8 122.6(6) . . ?
C10 C9 H9A 118.7 . . ?
C8 C9 H9A 118.7 . . ?
C9 C10 C11 117.8(7) . . ?
C9 C10 C14 122.9(9) . . ?
C11 C10 C14 115.9(9) . . ?
C9 C10 C14' 118.5(10) . . ?
C11 C10 C14' 119.1(9) . . ?
C12 C11 C10 120.6(6) . . ?
C12 C11 H11A 119.7 . . ?
C10 C11 H11A 119.7 . . ?
C11 C12 C7 120.4(5) . . ?
C11 C12 S3 119.9(4) . . ?
C7 C12 S3 119.5(4) . . ?
C17 C13 C4 115.8(9) . . ?
C17 C13 C15 114.8(11) . . ?
C4 C13 C15 110.7(10) . . ?
C17 C13 C16 105.2(12) . . ?
C4 C13 C16 106.8(10) . . ?
C15 C13 C16 102.0(10) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C14 C18 108.2(16) . . ?
C19 C14 C20 110.3(16) . . ?
C18 C14 C20 110.6(16) . . ?
C19 C14 C10 98.6(15) . . ?
C18 C14 C10 110.6(13) . . ?
C20 C14 C10 117.6(14) . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18' C14' C20' 113.4(16) . . ?
C18' C14' C19' 110.2(18) . . ?
C20' C14' C19' 106.7(16) . . ?
C18' C14' C10 113.8(15) . . ?
C20' C14' C10 95.9(15) . . ?
C19' C14' C10 116.0(13) . . ?
C14' C18' H18D 109.5 . . ?
C14' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C14' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C14' C19' H19D 109.5 . . ?
C14' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C14' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C14' C20' H20D 109.5 . . ?
C14' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C14' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
O3 C21 C26 122.2(5) . . ?
O3 C21 C22 119.7(5) . . ?
C26 C21 C22 118.2(5) . . ?
C23 C22 C21 119.6(6) . . ?
C23 C22 S4 120.7(5) . 3_655 ?
C21 C22 S4 119.5(4) . 3_655 ?
C24 C23 C22 121.4(7) . . ?
C24 C23 H23A 119.3 . . ?
C22 C23 H23A 119.3 . . ?
C23 C24 C25 118.0(6) . . ?
C23 C24 C27 120.3(10) . . ?
C25 C24 C27 121.6(10) . . ?
C26 C25 C24 121.6(7) . . ?
C26 C25 H25A 119.2 . . ?
C24 C25 H25A 119.2 . . ?
C25 C26 C21 121.2(6) . . ?
C25 C26 S4 120.6(5) . . ?
C21 C26 S4 118.1(4) . . ?
C28 C27 C24 114.5(13) . . ?
C28 C27 C30 110.2(15) . . ?
C24 C27 C30 109.6(12) . . ?
C28 C27 C29 100.7(13) . . ?
C24 C27 C29 104.7(13) . . ?
C30 C27 C29 117.0(14) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N3 124(2) . . ?
C32 C31 C37 116.0(11) . . ?
N3 C31 C37 118.1(18) . . ?
C31 C32 C33 113.8(18) . . ?
C31 C32 H32A 123.1 . . ?
C33 C32 H32A 123.1 . . ?
C34 C33 C32 125.8(19) . . ?
C34 C33 C39 116.6(15) . . ?
C32 C33 C39 117.3(13) . . ?
C33 C34 C35 117(3) . . ?
C33 C34 H34A 121.6 . . ?
C35 C34 H34A 121.6 . . ?
N3 C35 C34 123(2) . . ?
N3 C35 C38 117.5(18) . . ?
C34 C35 C38 119.3(17) . . ?
C35 N3 C31 115(3) . . ?
C35 N3 Na1 124(3) . . ?
C31 N3 Na1 121(3) . . ?
O11 Na1 N3 113.9(9) . 10_556 ?
O11 Na1 N3 113.9(9) . . ?
N3 Na1 N3 132.1(18) 10_556 . ?
O11 Na1 O6 101.9(6) . . ?
N3 Na1 O6 113.3(12) 10_556 . ?
N3 Na1 O6 59.3(12) . . ?
O11 Na1 O6 101.9(6) . 10_556 ?
N3 Na1 O6 59.3(12) 10_556 10_556 ?
N3 Na1 O6 113.3(12) . 10_556 ?
O6 Na1 O6 59.4(2) . 10_556 ?
O11 Na1 O5 91.1(6) . 10_556 ?
N3 Na1 O5 61.0(11) 10_556 10_556 ?
N3 Na1 O5 114.5(12) . 10_556 ?
O6 Na1 O5 166.9(5) . 10_556 ?
O6 Na1 O5 119.05(14) 10_556 10_556 ?
O11 Na1 O5 91.1(6) . . ?
N3 Na1 O5 114.5(12) 10_556 . ?
N3 Na1 O5 61.0(11) . . ?
O6 Na1 O5 119.05(14) . . ?
O6 Na1 O5 166.9(5) 10_556 . ?
O5 Na1 O5 59.1(2) 10_556 . ?
O4 C37 O5 127.4(5) . . ?
O4 C37 C31 116.0(5) . . ?
O5 C37 C31 116.6(4) . . ?
O6 C38 O7 126.1(5) . . ?
O6 C38 C35 115.7(4) . . ?
O7 C38 C35 118.1(5) . . ?
O8 C39 O9 127.7(5) . . ?
O8 C39 C33 116.3(5) . . ?
O9 C39 C33 116.0(5) . . ?

_refine_diff_density_max         1.217
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.105


# start Validation Reply Form
_vrf_FORMU01_Co24_Cu             
;
PROBLEM: There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
RESPONSE: Solvent molecules estimated from SQUEEZE and hydrogen atoms on coordinated 
waters cannot be properly modeled and were included in the formula directly.
;
# end Validation Reply Form




