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

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1951813'
loop_
_audit_author_name
_audit_author_address
'Ai-Ling Cheng'
;East China Normal University
China
;
_audit_update_record             
;
2020-01-07 deposited with the CCDC.	2020-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10.80 H7.20 Co0.40 N0.80 O3.20 S0.40'
_chemical_formula_weight         235.77

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'
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'
Co Co -2.3653 3.6143 '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'

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

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

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

_cell_length_a                   7.4557(3)
_cell_length_b                   12.6096(5)
_cell_length_c                   13.7586(3)
_cell_angle_alpha                94.478(3)
_cell_angle_beta                 98.662(3)
_cell_angle_gamma                101.166(3)
_cell_volume                     1246.84(8)
_cell_formula_units_Z            5
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5537
_cell_measurement_theta_min      4.5750
_cell_measurement_theta_max      73.9160

_exptl_crystal_description       rod
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_F_000             602
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    6.671
_shelx_estimated_absorpt_T_min   0.322
_shelx_estimated_absorpt_T_max   0.434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.35581
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13236
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.586
_diffrn_reflns_theta_max         67.070
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             4408
_reflns_number_gt                3869
_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.
 
 _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       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0713P)²+0.5806P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4408
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1255
_refine_ls_wR_factor_gt          0.1213
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.84204(7) 0.30593(4) 0.96413(3) 0.03138(17) Uani 1 1 d . . . . .
C1 C 0.6232(4) 0.4573(3) 0.8464(2) 0.0322(7) Uani 1 1 d . . . . .
C2 C 0.5023(4) 0.4497(2) 0.74645(19) 0.0285(6) Uani 1 1 d . . . . .
C3 C 0.4559(4) 0.3528(2) 0.6827(2) 0.0283(6) Uani 1 1 d . . . . .
H3A H 0.4882 0.2893 0.7030 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4441(4) 0.5416(2) 0.7154(2) 0.0303(6) Uani 1 1 d . . . . .
H4A H 0.4707 0.6047 0.7593 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3608(4) 0.3545(2) 0.5890(2) 0.0265(6) Uani 1 1 d . . . . .
C6 C 0.3473(4) 0.5424(2) 0.6210(2) 0.0290(6) Uani 1 1 d . . . . .
C7 C 0.3063(4) 0.4472(2) 0.55583(19) 0.0251(6) Uani 1 1 d . . . . .
C8 C 0.2109(4) 0.4287(2) 0.45210(19) 0.0250(6) Uani 1 1 d . . . . .
C9 C 0.1411(4) 0.5024(2) 0.39420(19) 0.0272(6) Uani 1 1 d . . . . .
C10 C 0.1962(4) 0.3228(2) 0.4088(2) 0.0282(6) Uani 1 1 d . . . . .
C11 C 0.0572(4) 0.4675(2) 0.2967(2) 0.0308(6) Uani 1 1 d . . . . .
H11A H 0.0063 0.5156 0.2587 0.037 Uiso 1 1 calc R U . . .
C12 C 0.1189(4) 0.2880(2) 0.3110(2) 0.0319(6) Uani 1 1 d . . . . .
H12A H 0.1146 0.2175 0.2837 0.038 Uiso 1 1 calc R U . . .
C13 C 0.0477(4) 0.3623(2) 0.2549(2) 0.0305(6) Uani 1 1 d . . . . .
C14 C -0.0375(4) 0.3316(3) 0.1481(2) 0.0328(7) Uani 1 1 d . . . . .
C15 C 0.4606(5) 0.2071(3) 1.0256(3) 0.0491(9) Uani 1 1 d . . . . .
H15A H 0.4850 0.2663 1.0738 0.059 Uiso 1 1 calc R U . . .
C16 C 0.2911(5) 0.1319(4) 1.0153(3) 0.0600(11) Uani 1 1 d . . . . .
H16A H 0.2060 0.1414 1.0565 0.072 Uiso 1 1 calc R U . . .
C17 C 0.2527(6) 0.0453(4) 0.9450(3) 0.0595(10) Uani 1 1 d . . . . .
H17A H 0.1426 -0.0061 0.9390 0.071 Uiso 1 1 calc R U . . .
C18 C 0.3793(5) 0.0337(3) 0.8816(3) 0.0482(9) Uani 1 1 d . . . . .
C19 C 0.5455(4) 0.1114(3) 0.8974(2) 0.0357(7) Uani 1 1 d . . . . .
C20 C 0.3462(6) -0.0512(4) 0.8014(3) 0.0660(12) Uani 1 1 d . . . . .
H20A H 0.2365 -0.1035 0.7910 0.079 Uiso 1 1 calc R U . . .
C21 C 0.4701(7) -0.0566(4) 0.7412(3) 0.0716(13) Uani 1 1 d . . . . .
H21A H 0.4430 -0.1109 0.6882 0.086 Uiso 1 1 calc R U . . .
C22 C 0.6451(6) 0.0202(3) 0.7572(3) 0.0519(9) Uani 1 1 d . . . . .
C23 C 0.6822(5) 0.1031(3) 0.8358(2) 0.0364(7) Uani 1 1 d . . . . .
C24 C 0.7836(7) 0.0179(3) 0.6977(3) 0.0605(11) Uani 1 1 d . . . . .
H24A H 0.7628 -0.0340 0.6432 0.073 Uiso 1 1 calc R U . . .
C25 C 0.9464(6) 0.0915(3) 0.7201(3) 0.0559(10) Uani 1 1 d . . . . .
H25A H 1.0394 0.0893 0.6823 0.067 Uiso 1 1 calc R U . . .
C26 C 0.9727(5) 0.1704(3) 0.8003(2) 0.0445(8) Uani 1 1 d . . . . .
H26A H 1.0849 0.2205 0.8152 0.053 Uiso 1 1 calc R U . . .
O1 O 0.6952(3) 0.3750(2) 0.86048(16) 0.0476(6) Uani 1 1 d . . . . .
O2 O 0.6488(3) 0.5422(2) 0.90211(16) 0.0478(6) Uani 1 1 d . . . . .
O3 O -0.0204(3) 0.24471(18) 0.10312(15) 0.0411(5) Uani 1 1 d . . . . .
O4 O -0.1262(3) 0.39527(18) 0.10433(14) 0.0397(5) Uani 1 1 d . . . . .
O5 O 1.0968(3) 0.39274(18) 0.93940(15) 0.0403(5) Uani 1 1 d . . . . .
H5A H 1.1681 0.4099 0.9922 0.060 Uiso 1 1 calc R U . . .
O6 O 0.4533(3) 0.2117(2) 0.46411(17) 0.0495(6) Uani 1 1 d . . . . .
O7 O 0.1550(4) 0.16034(19) 0.51900(17) 0.0503(6) Uani 1 1 d . . . . .
N1 N 0.5866(4) 0.1971(2) 0.96945(18) 0.0360(6) Uani 1 1 d . . . . .
N2 N 0.8446(4) 0.1774(2) 0.85652(17) 0.0335(6) Uani 1 1 d . . . . .
S1 S 0.29457(10) 0.24432(6) 0.49467(5) 0.03093(19) Uani 1 1 d . . . . .
O8 O 0.1617(4) 0.60500(19) 0.43855(16) 0.0335(7) Uani 0.848(4) 1 d . . P A 1
C27 C 0.1195(6) 0.6875(3) 0.3785(3) 0.0379(9) Uani 0.848(4) 1 d . . P A 1
H27A H 0.1397 0.7555 0.4192 0.057 Uiso 0.848(4) 1 calc R U P A 1
H27B H -0.0079 0.6677 0.3466 0.057 Uiso 0.848(4) 1 calc R U P A 1
H27C H 0.1983 0.6946 0.3292 0.057 Uiso 0.848(4) 1 calc R U P A 1
O8' O 0.282(2) 0.6185(10) 0.5938(9) 0.035(4) Uani 0.152(4) 1 d . . P A 2
C27' C 0.322(3) 0.7208(19) 0.6552(18) 0.050(6) Uani 0.152(4) 1 d . . P A 2
H27D H 0.2553 0.7701 0.6236 0.074 Uiso 0.152(4) 1 calc R U P A 2
H27E H 0.4530 0.7511 0.6648 0.074 Uiso 0.152(4) 1 calc R U P A 2
H27F H 0.2853 0.7095 0.7181 0.074 Uiso 0.152(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
Co1 O1 2.021(2) . ?
Co1 O5 2.090(2) . ?
Co1 O4 2.113(2) 1_656 ?
Co1 N2 2.113(2) . ?
Co1 N1 2.136(3) . ?
Co1 O3 2.292(2) 1_656 ?
C1 O2 1.232(4) . ?
C1 O1 1.273(4) . ?
C1 C2 1.512(4) . ?
C2 C4 1.389(4) . ?
C2 C3 1.400(4) . ?
C3 C5 1.379(4) . ?
C3 H3A 0.9300 . ?
C4 C6 1.390(4) . ?
C4 H4A 0.9300 . ?
C5 C7 1.397(4) . ?
C5 S1 1.766(3) . ?
C6 O8' 1.215(13) . ?
C6 C7 1.395(4) . ?
C7 C8 1.475(4) . ?
C8 C9 1.395(4) . ?
C8 C10 1.397(4) . ?
C9 O8 1.357(4) . ?
C9 C11 1.390(4) . ?
C10 C12 1.382(4) . ?
C10 S1 1.766(3) . ?
C11 C13 1.388(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.393(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.499(4) . ?
C14 O3 1.254(4) . ?
C14 O4 1.267(4) . ?
C15 N1 1.320(4) . ?
C15 C16 1.406(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.357(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.398(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.399(5) . ?
C18 C20 1.434(6) . ?
C19 N1 1.363(4) . ?
C19 C23 1.433(4) . ?
C20 C21 1.338(6) . ?
C20 H20A 0.9300 . ?
C21 C22 1.442(6) . ?
C21 H21A 0.9300 . ?
C22 C23 1.400(4) . ?
C22 C24 1.415(6) . ?
C23 N2 1.356(4) . ?
C24 C25 1.355(6) . ?
C24 H24A 0.9300 . ?
C25 C26 1.391(5) . ?
C25 H25A 0.9300 . ?
C26 N2 1.327(4) . ?
C26 H26A 0.9300 . ?
O3 Co1 2.292(2) 1_454 ?
O4 Co1 2.113(2) 1_454 ?
O5 H5A 0.8200 . ?
O6 S1 1.435(2) . ?
O7 S1 1.432(2) . ?
O8 C27 1.431(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
O8' C27' 1.44(2) . ?
C27' H27D 0.9600 . ?
C27' H27E 0.9600 . ?
C27' H27F 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 O5 93.15(10) . . ?
O1 Co1 O4 110.10(9) . 1_656 ?
O5 Co1 O4 91.46(9) . 1_656 ?
O1 Co1 N2 89.84(10) . . ?
O5 Co1 N2 91.73(9) . . ?
O4 Co1 N2 159.60(9) 1_656 . ?
O1 Co1 N1 86.53(10) . . ?
O5 Co1 N1 170.07(9) . . ?
O4 Co1 N1 97.97(9) 1_656 . ?
N2 Co1 N1 78.34(10) . . ?
O1 Co1 O3 168.60(9) . 1_656 ?
O5 Co1 O3 91.91(8) . 1_656 ?
O4 Co1 O3 59.53(8) 1_656 1_656 ?
N2 Co1 O3 100.22(9) . 1_656 ?
N1 Co1 O3 90.23(9) . 1_656 ?
O2 C1 O1 127.5(3) . . ?
O2 C1 C2 118.0(3) . . ?
O1 C1 C2 114.4(3) . . ?
C4 C2 C3 119.5(2) . . ?
C4 C2 C1 119.5(3) . . ?
C3 C2 C1 120.9(3) . . ?
C5 C3 C2 117.8(3) . . ?
C5 C3 H3A 121.1 . . ?
C2 C3 H3A 121.1 . . ?
C2 C4 C6 122.2(3) . . ?
C2 C4 H4A 118.9 . . ?
C6 C4 H4A 118.9 . . ?
C3 C5 C7 123.2(3) . . ?
C3 C5 S1 126.1(2) . . ?
C7 C5 S1 110.7(2) . . ?
O8' C6 C4 123.9(6) . . ?
O8' C6 C7 117.2(6) . . ?
C4 C6 C7 118.6(3) . . ?
C6 C7 C5 118.6(2) . . ?
C6 C7 C8 128.7(3) . . ?
C5 C7 C8 112.8(2) . . ?
C9 C8 C10 118.3(2) . . ?
C9 C8 C7 128.7(2) . . ?
C10 C8 C7 113.0(2) . . ?
O8 C9 C11 124.6(3) . . ?
O8 C9 C8 116.4(2) . . ?
C11 C9 C8 119.1(3) . . ?
C12 C10 C8 123.3(3) . . ?
C12 C10 S1 126.1(2) . . ?
C8 C10 S1 110.6(2) . . ?
C13 C11 C9 121.4(3) . . ?
C13 C11 H11A 119.3 . . ?
C9 C11 H11A 119.3 . . ?
C10 C12 C13 117.5(3) . . ?
C10 C12 H12A 121.2 . . ?
C13 C12 H12A 121.2 . . ?
C11 C13 C12 120.4(3) . . ?
C11 C13 C14 118.6(3) . . ?
C12 C13 C14 121.1(3) . . ?
O3 C14 O4 120.9(3) . . ?
O3 C14 C13 120.4(3) . . ?
O4 C14 C13 118.7(3) . . ?
N1 C15 C16 122.7(4) . . ?
N1 C15 H15A 118.7 . . ?
C16 C15 H15A 118.7 . . ?
C17 C16 C15 119.5(4) . . ?
C17 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
C16 C17 C18 119.7(4) . . ?
C16 C17 H17A 120.2 . . ?
C18 C17 H17A 120.2 . . ?
C17 C18 C19 117.2(4) . . ?
C17 C18 C20 123.7(4) . . ?
C19 C18 C20 119.1(4) . . ?
N1 C19 C18 123.3(3) . . ?
N1 C19 C23 116.8(3) . . ?
C18 C19 C23 119.9(3) . . ?
C21 C20 C18 121.2(4) . . ?
C21 C20 H20A 119.4 . . ?
C18 C20 H20A 119.4 . . ?
C20 C21 C22 121.1(4) . . ?
C20 C21 H21A 119.5 . . ?
C22 C21 H21A 119.5 . . ?
C23 C22 C24 117.1(4) . . ?
C23 C22 C21 118.9(4) . . ?
C24 C22 C21 124.0(3) . . ?
N2 C23 C22 122.3(3) . . ?
N2 C23 C19 117.9(3) . . ?
C22 C23 C19 119.8(3) . . ?
C25 C24 C22 120.0(3) . . ?
C25 C24 H24A 120.0 . . ?
C22 C24 H24A 120.0 . . ?
C24 C25 C26 119.1(4) . . ?
C24 C25 H25A 120.4 . . ?
C26 C25 H25A 120.4 . . ?
N2 C26 C25 122.9(4) . . ?
N2 C26 H26A 118.5 . . ?
C25 C26 H26A 118.5 . . ?
C1 O1 Co1 143.2(2) . . ?
C14 O3 Co1 85.68(18) . 1_454 ?
C14 O4 Co1 93.43(17) . 1_454 ?
Co1 O5 H5A 109.5 . . ?
C15 N1 C19 117.6(3) . . ?
C15 N1 Co1 129.2(2) . . ?
C19 N1 Co1 112.9(2) . . ?
C26 N2 C23 118.5(3) . . ?
C26 N2 Co1 127.6(2) . . ?
C23 N2 Co1 113.1(2) . . ?
O7 S1 O6 116.81(16) . . ?
O7 S1 C10 110.93(14) . . ?
O6 S1 C10 110.93(14) . . ?
O7 S1 C5 111.33(14) . . ?
O6 S1 C5 111.41(14) . . ?
C10 S1 C5 92.95(13) . . ?
C9 O8 C27 118.4(2) . . ?
O8 C27 H27A 109.5 . . ?
O8 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O8 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C6 O8' C27' 120.8(14) . . ?
O8' C27' H27D 109.5 . . ?
O8' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
O8' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?

_refine_diff_density_max         0.490
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.067

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_sq-1
_database_code_depnum_ccdc_archive 'CCDC 1951815'
loop_
_audit_author_name
_audit_author_address
'Ai-Ling Cheng'
;East China Normal University
China
;
_audit_update_record             
;
2020-01-07 deposited with the CCDC.	2020-01-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT990_sq-1                
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note
RESPONSE: The solvent molecules in the channels  are highly disordered and could not be modeled correctly. Therefore, the structure of the mainly framework is determined after using SQUEEZE 
;
# Added during the CSD deposition process: Tuesday 07 January 2020 12:35 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9.29 H5.71 Co0.43 N0.57 O3 S0.43'
_chemical_formula_weight         212.28

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'
O O 0.0492 0.0322 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.5883(4)
_cell_length_b                   12.9921(5)
_cell_length_c                   14.4442(5)
_cell_angle_alpha                63.887(4)
_cell_angle_beta                 79.260(3)
_cell_angle_gamma                79.327(3)
_cell_volume                     1740.90(13)
_cell_formula_units_Z            7
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7369
_cell_measurement_theta_min      3.7900
_cell_measurement_theta_max      74.0780

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_F_000             755
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    7.011
_shelx_estimated_absorpt_T_min   0.244
_shelx_estimated_absorpt_T_max   0.400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.26493
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18276
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.815
_diffrn_reflns_theta_max         74.477
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6863
_reflns_number_gt                5887
_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.
 
 _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       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0495P)²+14.1899P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6863
_refine_ls_number_parameters     496
_refine_ls_number_restraints     1004
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0915
_refine_ls_wR_factor_ref         0.2196
_refine_ls_wR_factor_gt          0.2145
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.5000 1.5000 0.0000 0.0166(3) Uani 1 2 d S . P . .
Co2 Co -0.77262(9) 1.36178(8) 0.11528(7) 0.0184(2) Uani 1 1 d . . . . .
C1 C -0.5827(6) 1.3818(5) 0.2358(4) 0.0216(11) Uani 1 1 d . U . . .
C2 C -0.5658(6) 1.3724(5) 0.3400(4) 0.0213(11) Uani 1 1 d . U . . .
C3 C -0.6796(6) 1.3837(6) 0.4051(5) 0.0276(12) Uani 1 1 d . U . . .
H3A H -0.7610 1.3933 0.3849 0.033 Uiso 1 1 calc R U . . .
C4 C -0.6658(6) 1.3801(6) 0.4997(5) 0.0257(11) Uani 1 1 d . U . . .
C5 C -0.5453(6) 1.3605(5) 0.5366(4) 0.0233(10) Uani 1 1 d . U . . .
C6 C -0.4336(6) 1.3486(5) 0.4715(4) 0.0236(11) Uani 1 1 d . U . . .
C7 C -0.4472(6) 1.3551(5) 0.3745(4) 0.0233(11) Uani 1 1 d . U . . .
H7A H -0.3727 1.3475 0.3311 0.028 Uiso 1 1 calc R U . . .
C8 C -0.5599(6) 1.3621(5) 0.6400(4) 0.0235(10) Uani 1 1 d . U . . .
C9 C -0.6892(6) 1.3820(6) 0.6777(5) 0.0268(11) Uani 1 1 d . U . . .
C10 C -0.7283(6) 1.3883(6) 0.7710(4) 0.0265(11) Uani 1 1 d . U . . .
H10A H -0.8155 1.4014 0.7933 0.032 Uiso 1 1 calc R U . . .
C11 C -0.6318(6) 1.3741(5) 0.8318(4) 0.0233(11) Uani 1 1 d . U . . .
C12 C -0.5029(6) 1.3552(5) 0.7971(4) 0.0230(11) Uani 1 1 d . U . . .
H12A H -0.4405 1.3462 0.8384 0.028 Uiso 1 1 calc R U . . .
C13 C -0.4635(6) 1.3492(5) 0.7009(4) 0.0242(11) Uani 1 1 d . U . . .
C14 C -0.6767(6) 1.3786(6) 0.9344(4) 0.0251(12) Uani 1 1 d . U . . .
C16 C -0.7810(6) 1.6094(5) 0.0454(4) 0.0209(10) Uani 1 1 d . U . . .
C17 C -0.8398(7) 1.7319(5) 0.0347(8) 0.0214(18) Uani 0.5 1 d G U P A 1
C18 C -0.9716(7) 1.7690(6) 0.0421(7) 0.0203(17) Uani 0.5 1 d G U P A 1
H18A H -1.0313 1.7184 0.0559 0.024 Uiso 0.5 1 calc R U P A 1
C19 C -1.0141(5) 1.8819(6) 0.0291(7) 0.0207(17) Uani 0.5 1 d G U P A 1
C20 C -0.9248(7) 1.9576(5) 0.0086(7) 0.0218(17) Uani 0.5 1 d G U P A 1
C21 C -0.7931(6) 1.9204(6) 0.0011(6) 0.0245(17) Uani 0.5 1 d G U P A 1
C22 C -0.7505(5) 1.8076(7) 0.0142(7) 0.0227(16) Uani 0.5 1 d G U P A 1
H22A H -0.6624 1.7827 0.0092 0.027 Uiso 0.5 1 calc R U P A 1
C17' C -0.8539(7) 1.7203(5) 0.0324(8) 0.0201(17) Uani 0.5 1 d G U P A 2
C18' C -0.9878(7) 1.7242(5) 0.0447(7) 0.0229(18) Uani 0.5 1 d G U P A 2
H18B H -1.0254 1.6577 0.0624 0.027 Uiso 0.5 1 calc R U P A 2
C19' C -1.0655(5) 1.8275(7) 0.0306(7) 0.0234(17) Uani 0.5 1 d G U P A 2
C20' C -1.0093(7) 1.9268(5) 0.0042(7) 0.0218(17) Uani 0.5 1 d G U P A 2
C21' C -0.8754(7) 1.9229(5) -0.0082(6) 0.0215(15) Uiso 0.5 1 d G U P A 2
C22' C -0.7977(5) 1.8196(7) 0.0059(7) 0.0226(15) Uiso 0.5 1 d G U P A 2
H22B H -0.7081 1.8170 -0.0023 0.027 Uiso 0.5 1 calc R U P A 2
O12 O -0.7090(8) 1.9984(8) -0.0121(8) 0.036(2) Uani 0.5 1 d . . P . .
C34 C -0.5754(13) 1.9597(14) 0.0006(12) 0.040(3) Uani 0.5 1 d . U P A .
H34A H -0.5316 2.0236 -0.0113 0.059 Uiso 0.5 1 calc R U P . .
H34B H -0.5371 1.9279 -0.0483 0.059 Uiso 0.5 1 calc R U P . .
H34C H -0.5677 1.9015 0.0699 0.059 Uiso 0.5 1 calc R U P . .
C24 C -0.5907(9) 1.1347(8) 0.1881(7) 0.0577(19) Uani 1 1 d . U . . .
H24A H -0.5256 1.1829 0.1565 0.069 Uiso 1 1 calc R U . . .
C25 C -0.5564(12) 1.0180(9) 0.2403(9) 0.083(3) Uani 1 1 d . U . . .
H25A H -0.4700 0.9867 0.2429 0.100 Uiso 1 1 calc R U . . .
C26 C -0.6555(12) 0.9485(10) 0.2888(9) 0.081(2) Uani 1 1 d . U . . .
H26A H -0.6352 0.8695 0.3260 0.097 Uiso 1 1 calc R U . . .
C27 C -0.7840(11) 0.9948(8) 0.2828(8) 0.067(2) Uani 1 1 d . U . . .
H27A H -0.8501 0.9479 0.3145 0.080 Uiso 1 1 calc R U . . .
C28 C -0.8118(9) 1.1144(7) 0.2276(7) 0.0494(15) Uani 1 1 d . U . . .
C29 C -0.9409(8) 1.1760(7) 0.2164(6) 0.0439(14) Uani 1 1 d . U . . .
C30 C -1.0554(9) 1.1225(8) 0.2473(6) 0.0516(16) Uani 1 1 d . U . . .
H30A H -1.0526 1.0426 0.2776 0.062 Uiso 1 1 calc R U . . .
C31 C -1.1721(8) 1.1928(9) 0.2312(6) 0.0514(17) Uani 1 1 d . U . . .
H31A H -1.2486 1.1589 0.2514 0.062 Uiso 1 1 calc R U . . .
C32 C -1.1782(8) 1.3097(9) 0.1868(6) 0.0510(17) Uani 1 1 d . U . . .
H32A H -1.2570 1.3563 0.1758 0.061 Uiso 1 1 calc R U . . .
C33 C -1.0619(7) 1.3566(8) 0.1586(5) 0.0418(15) Uani 1 1 d . U . . .
H33A H -1.0637 1.4365 0.1282 0.050 Uiso 1 1 calc R U . . .
O1 O -0.4901(4) 1.4046(3) 0.1655(3) 0.0210(8) Uani 1 1 d . . . . .
O2 O -0.6955(4) 1.3673(4) 0.2287(3) 0.0276(10) Uani 1 1 d . . . . .
O3 O -0.5979(4) 1.3769(4) 0.9921(3) 0.0228(9) Uani 1 1 d . . . . .
O4 O -0.7937(5) 1.3761(5) 0.9671(4) 0.0428(13) Uani 1 1 d . . . . .
O5 O -0.8509(5) 1.5300(4) 0.0729(4) 0.0377(12) Uani 1 1 d . . . . .
O6 O -0.6596(4) 1.6013(4) 0.0247(3) 0.0259(9) Uani 1 1 d . . . . .
O7 O -0.8715(6) 1.3042(7) 0.6328(4) 0.0631(19) Uani 1 1 d . . . . .
O8 O -0.8613(5) 1.5136(6) 0.5497(4) 0.0535(16) Uani 1 1 d . . . . .
O9 O -0.3390(5) 1.3348(5) 0.6595(4) 0.0275(16) Uani 0.744(9) 1 d . . P B 1
C15 C -0.2356(9) 1.3195(10) 0.7185(7) 0.039(2) Uani 0.744(9) 1 d . U P B 1
H15A H -0.1538 1.3101 0.6794 0.059 Uiso 0.744(9) 1 calc R U P B 1
H15B H -0.2440 1.2521 0.7829 0.059 Uiso 0.744(9) 1 calc R U P B 1
H15C H -0.2401 1.3860 0.7323 0.059 Uiso 0.744(9) 1 calc R U P B 1
O9' O -0.3302(16) 1.3167(16) 0.5120(15) 0.035(5) Uani 0.256(9) 1 d D . P B 2
C15' C -0.215(2) 1.275(2) 0.460(2) 0.038(5) Uani 0.256(9) 1 d D U P B 2
H15D H -0.1453 1.2512 0.5014 0.057 Uiso 0.256(9) 1 calc R U P B 2
H15E H -0.1919 1.3354 0.3934 0.057 Uiso 0.256(9) 1 calc R U P B 2
H15F H -0.2328 1.2103 0.4507 0.057 Uiso 0.256(9) 1 calc R U P B 2
N1 N -0.7133(6) 1.1811(5) 0.1813(4) 0.0355(13) Uani 1 1 d . . . . .
N2 N -0.9470(5) 1.2917(5) 0.1733(4) 0.0301(12) Uani 1 1 d . . . . .
S1 S -0.79511(16) 1.39927(19) 0.58972(13) 0.0398(5) Uani 1 1 d . . . . .
S2 S -1.1723(3) 1.9448(2) 0.0348(2) 0.0237(6) Uani 0.5 1 d . . P . .
O10 O -1.2402(9) 1.8974(7) 0.1373(8) 0.034(2) Uani 0.5 1 d . . P A .
O11 O -1.2351(9) 1.9537(9) -0.0490(8) 0.038(2) Uani 0.5 1 d . . P A .


_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 O6 2.019(4) 2_485 ?
Co1 O6 2.019(4) . ?
Co1 O3 2.113(4) 2_486 ?
Co1 O3 2.113(4) 1_554 ?
Co1 O1 2.167(4) 2_485 ?
Co1 O1 2.167(4) . ?
Co2 O2 1.994(4) . ?
Co2 O5 2.044(5) . ?
Co2 N2 2.077(5) . ?
Co2 O4 2.117(4) 1_554 ?
Co2 N1 2.126(6) . ?
Co2 O3 2.286(4) 1_554 ?
C1 O1 1.246(7) . ?
C1 O2 1.272(7) . ?
C1 C2 1.498(7) . ?
C2 C7 1.381(8) . ?
C2 C3 1.410(9) . ?
C3 C4 1.381(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.411(8) . ?
C4 S1 1.767(6) . ?
C5 C6 1.398(9) . ?
C5 C8 1.481(7) . ?
C6 O9' 1.253(19) . ?
C6 C7 1.399(7) . ?
C7 H7A 0.9300 . ?
C8 C9 1.398(9) . ?
C8 C13 1.410(8) . ?
C9 C10 1.368(8) . ?
C9 S1 1.763(6) . ?
C10 C11 1.403(8) . ?
C10 H10A 0.9300 . ?
C11 C12 1.379(9) . ?
C11 C14 1.494(8) . ?
C12 C13 1.405(8) . ?
C12 H12A 0.9300 . ?
C13 O9 1.358(8) . ?
C14 O4 1.242(8) . ?
C14 O3 1.275(7) . ?
C16 O5 1.259(7) . ?
C16 O6 1.260(7) . ?
C16 C17' 1.452(8) . ?
C16 C17 1.547(8) . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C18 H18A 0.9300 . ?
C19 C20 1.3900 . ?
C19 S2 1.727(6) . ?
C19 C20 1.923(14) 2_395 ?
C20 C21 1.3900 . ?
C20 S2 1.613(7) 2_395 ?
C20 C20 1.751(13) 2_395 ?
C20 C19 1.923(10) 2_395 ?
C21 C22 1.3900 . ?
C21 O12 1.398(10) . ?
C21 S2 1.582(7) 2_395 ?
C22 H22A 0.9300 . ?
C17' C18' 1.3900 . ?
C17' C22' 1.3900 . ?
C18' C19' 1.3900 . ?
C18' H18B 0.9300 . ?
C19' C20' 1.3900 . ?
C19' S2 1.739(8) . ?
C20' C21' 1.3900 . ?
C20' S2 1.699(7) . ?
C20' C20' 1.897(13) 2_395 ?
C21' C22' 1.3900 . ?
C21' S2 1.739(6) 2_395 ?
C22' H22B 0.9300 . ?
O12 O11 1.291(13) 2_395 ?
O12 S2 1.352(9) 2_395 ?
O12 C34 1.429(16) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C24 N1 1.328(11) . ?
C24 C25 1.375(13) . ?
C24 H24A 0.9300 . ?
C25 C26 1.388(16) . ?
C25 H25A 0.9300 . ?
C26 C27 1.384(16) . ?
C26 H26A 0.9300 . ?
C27 C28 1.402(13) . ?
C27 H27A 0.9300 . ?
C28 N1 1.360(10) . ?
C28 C29 1.449(13) . ?
C29 N2 1.343(10) . ?
C29 C30 1.410(11) . ?
C30 C31 1.384(13) . ?
C30 H30A 0.9300 . ?
C31 C32 1.358(13) . ?
C31 H31A 0.9300 . ?
C32 C33 1.389(11) . ?
C32 H32A 0.9300 . ?
C33 N2 1.339(10) . ?
C33 H33A 0.9300 . ?
O3 Co1 2.113(4) 1_556 ?
O3 Co2 2.286(4) 1_556 ?
O4 Co2 2.117(4) 1_556 ?
O7 S1 1.440(6) . ?
O8 S1 1.429(6) . ?
O9 C15 1.443(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
O9' C15' 1.453(18) . ?
C15' H15D 0.9600 . ?
C15' H15E 0.9600 . ?
C15' H15F 0.9600 . ?
S2 O12 1.352(9) 2_395 ?
S2 O10 1.433(10) . ?
S2 O11 1.438(9) . ?
S2 C21 1.582(12) 2_395 ?
S2 C20 1.613(13) 2_395 ?
S2 C21' 1.739(13) 2_395 ?
O11 O12 1.291(13) 2_395 ?

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
O6 Co1 O6 180.0 2_485 . ?
O6 Co1 O3 96.66(17) 2_485 2_486 ?
O6 Co1 O3 83.34(17) . 2_486 ?
O6 Co1 O3 83.34(17) 2_485 1_554 ?
O6 Co1 O3 96.66(17) . 1_554 ?
O3 Co1 O3 180.0 2_486 1_554 ?
O6 Co1 O1 91.28(16) 2_485 2_485 ?
O6 Co1 O1 88.72(16) . 2_485 ?
O3 Co1 O1 93.48(15) 2_486 2_485 ?
O3 Co1 O1 86.52(15) 1_554 2_485 ?
O6 Co1 O1 88.72(16) 2_485 . ?
O6 Co1 O1 91.28(16) . . ?
O3 Co1 O1 86.52(15) 2_486 . ?
O3 Co1 O1 93.48(15) 1_554 . ?
O1 Co1 O1 180.0 2_485 . ?
O2 Co2 O5 89.91(19) . . ?
O2 Co2 N2 110.17(19) . . ?
O5 Co2 N2 96.1(2) . . ?
O2 Co2 O4 160.44(19) . 1_554 ?
O5 Co2 O4 89.6(2) . 1_554 ?
N2 Co2 O4 89.33(19) . 1_554 ?
O2 Co2 N1 86.8(2) . . ?
O5 Co2 N1 170.7(2) . . ?
N2 Co2 N1 77.0(2) . . ?
O4 Co2 N1 96.4(2) 1_554 . ?
O2 Co2 O3 102.13(16) . 1_554 ?
O5 Co2 O3 102.31(19) . 1_554 ?
N2 Co2 O3 142.69(18) . 1_554 ?
O4 Co2 O3 58.96(16) 1_554 1_554 ?
N1 Co2 O3 86.89(19) . 1_554 ?
O1 C1 O2 126.6(5) . . ?
O1 C1 C2 119.1(5) . . ?
O2 C1 C2 114.2(5) . . ?
C7 C2 C3 119.1(5) . . ?
C7 C2 C1 124.1(5) . . ?
C3 C2 C1 116.8(5) . . ?
C4 C3 C2 117.6(6) . . ?
C4 C3 H3A 121.2 . . ?
C2 C3 H3A 121.2 . . ?
C3 C4 C5 123.8(6) . . ?
C3 C4 S1 124.8(5) . . ?
C5 C4 S1 111.3(4) . . ?
C6 C5 C4 117.7(5) . . ?
C6 C5 C8 130.2(5) . . ?
C4 C5 C8 112.0(5) . . ?
O9' C6 C5 115.6(9) . . ?
O9' C6 C7 125.1(9) . . ?
C5 C6 C7 118.6(5) . . ?
C2 C7 C6 123.1(6) . . ?
C2 C7 H7A 118.4 . . ?
C6 C7 H7A 118.4 . . ?
C9 C8 C13 118.2(5) . . ?
C9 C8 C5 112.6(5) . . ?
C13 C8 C5 129.2(6) . . ?
C10 C9 C8 123.9(6) . . ?
C10 C9 S1 124.4(5) . . ?
C8 C9 S1 111.7(4) . . ?
C9 C10 C11 117.5(6) . . ?
C9 C10 H10A 121.3 . . ?
C11 C10 H10A 121.3 . . ?
C12 C11 C10 120.4(5) . . ?
C12 C11 C14 122.9(5) . . ?
C10 C11 C14 116.6(5) . . ?
C11 C12 C13 121.8(5) . . ?
C11 C12 H12A 119.1 . . ?
C13 C12 H12A 119.1 . . ?
O9 C13 C12 125.6(5) . . ?
O9 C13 C8 116.3(5) . . ?
C12 C13 C8 118.1(6) . . ?
O4 C14 O3 119.3(5) . . ?
O4 C14 C11 118.4(5) . . ?
O3 C14 C11 122.1(5) . . ?
O5 C16 O6 126.3(6) . . ?
O5 C16 C17' 113.7(6) . . ?
O6 C16 C17' 120.0(6) . . ?
O5 C16 C17 121.5(6) . . ?
O6 C16 C17 112.2(5) . . ?
C18 C17 C22 120.0 . . ?
C18 C17 C16 124.7(5) . . ?
C22 C17 C16 115.3(5) . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 S2 127.2(4) . . ?
C20 C19 S2 112.8(4) . . ?
C18 C19 C20 172.0(9) . 2_395 ?
C20 C19 C20 61.4(7) . 2_395 ?
S2 C19 C20 52.1(3) . 2_395 ?
C19 C20 C21 120.0 . . ?
C19 C20 S2 170.4(5) . 2_395 ?
C21 C20 S2 63.1(4) . 2_395 ?
C19 C20 C20 74.5(8) . 2_395 ?
C21 C20 C20 163.3(8) . 2_395 ?
S2 C20 C20 101.3(6) 2_395 2_395 ?
C19 C20 C19 118.6(8) . 2_395 ?
C21 C20 C19 120.7(8) . 2_395 ?
S2 C20 C19 57.7(5) 2_395 2_395 ?
C20 C20 C19 44.2(3) 2_395 2_395 ?
C20 C21 C22 120.0 . . ?
C20 C21 O12 116.9(6) . . ?
C22 C21 O12 122.9(6) . . ?
C20 C21 S2 65.4(4) . 2_395 ?
C22 C21 S2 169.4(5) . 2_395 ?
O12 C21 S2 53.5(4) . 2_395 ?
C21 C22 C17 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C17 C22 H22A 120.0 . . ?
C18' C17' C22' 120.0 . . ?
C18' C17' C16 115.9(6) . . ?
C22' C17' C16 124.1(6) . . ?
C19' C18' C17' 120.0 . . ?
C19' C18' H18B 120.0 . . ?
C17' C18' H18B 120.0 . . ?
C18' C19' C20' 120.0 . . ?
C18' C19' S2 170.4(5) . . ?
C20' C19' S2 64.6(4) . . ?
C21' C20' C19' 120.0 . . ?
C21' C20' S2 168.6(5) . . ?
C19' C20' S2 67.7(4) . . ?
C21' C20' C20' 78.7(8) . 2_395 ?
C19' C20' C20' 158.9(8) . 2_395 ?
S2 C20' C20' 92.4(5) . 2_395 ?
C20' C21' C22' 120.0 . . ?
C20' C21' S2 111.8(5) . 2_395 ?
C22' C21' S2 128.1(5) . 2_395 ?
C21' C22' C17' 120.0 . . ?
C21' C22' H22B 120.0 . . ?
C17' C22' H22B 120.0 . . ?
O11 O12 S2 65.9(6) 2_395 2_395 ?
O11 O12 C21 104.0(8) 2_395 . ?
S2 O12 C21 70.2(5) 2_395 . ?
O11 O12 C34 112.4(10) 2_395 . ?
S2 O12 C34 169.0(10) 2_395 . ?
C21 O12 C34 120.1(10) . . ?
O12 C34 H34A 109.5 . . ?
O12 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O12 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1 C24 C25 122.3(10) . . ?
N1 C24 H24A 118.8 . . ?
C25 C24 H24A 118.8 . . ?
C24 C25 C26 117.6(11) . . ?
C24 C25 H25A 121.2 . . ?
C26 C25 H25A 121.2 . . ?
C27 C26 C25 121.1(10) . . ?
C27 C26 H26A 119.4 . . ?
C25 C26 H26A 119.4 . . ?
C26 C27 C28 118.2(10) . . ?
C26 C27 H27A 120.9 . . ?
C28 C27 H27A 120.9 . . ?
N1 C28 C27 119.7(9) . . ?
N1 C28 C29 115.5(7) . . ?
C27 C28 C29 124.8(8) . . ?
N2 C29 C30 120.2(8) . . ?
N2 C29 C28 115.4(7) . . ?
C30 C29 C28 124.4(8) . . ?
C31 C30 C29 117.9(9) . . ?
C31 C30 H30A 121.0 . . ?
C29 C30 H30A 121.0 . . ?
C32 C31 C30 121.9(8) . . ?
C32 C31 H31A 119.0 . . ?
C30 C31 H31A 119.0 . . ?
C31 C32 C33 117.1(9) . . ?
C31 C32 H32A 121.4 . . ?
C33 C32 H32A 121.4 . . ?
N2 C33 C32 122.8(8) . . ?
N2 C33 H33A 118.6 . . ?
C32 C33 H33A 118.6 . . ?
C1 O1 Co1 127.1(4) . . ?
C1 O2 Co2 132.7(4) . . ?
C14 O3 Co1 135.8(4) . 1_556 ?
C14 O3 Co2 86.5(3) . 1_556 ?
Co1 O3 Co2 102.76(16) 1_556 1_556 ?
C14 O4 Co2 95.2(4) . 1_556 ?
C16 O5 Co2 121.5(4) . . ?
C16 O6 Co1 144.9(4) . . ?
C13 O9 C15 119.1(6) . . ?
O9 C15 H15A 109.5 . . ?
O9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C6 O9' C15' 119.3(17) . . ?
O9' C15' H15D 109.5 . . ?
O9' C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
O9' C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C24 N1 C28 121.0(7) . . ?
C24 N1 Co2 124.0(6) . . ?
C28 N1 Co2 114.7(5) . . ?
C33 N2 C29 120.1(7) . . ?
C33 N2 Co2 122.5(5) . . ?
C29 N2 Co2 117.0(5) . . ?
O8 S1 O7 117.9(4) . . ?
O8 S1 C9 111.3(3) . . ?
O7 S1 C9 110.2(3) . . ?
O8 S1 C4 111.7(3) . . ?
O7 S1 C4 110.5(3) . . ?
C9 S1 C4 92.3(3) . . ?
O12 S2 O10 81.8(6) 2_395 . ?
O12 S2 O11 55.1(6) 2_395 . ?
O10 S2 O11 117.2(6) . . ?
O12 S2 C21 56.3(6) 2_395 2_395 ?
O10 S2 C21 103.3(8) . 2_395 ?
O11 S2 C21 89.0(8) . 2_395 ?
O12 S2 C20 106.2(5) 2_395 2_395 ?
O10 S2 C20 126.3(7) . 2_395 ?
O11 S2 C20 109.5(7) . 2_395 ?
C21 S2 C20 51.6(4) 2_395 2_395 ?
O12 S2 C20' 151.5(6) 2_395 . ?
O10 S2 C20' 125.5(5) . . ?
O11 S2 C20' 109.3(5) . . ?
O12 S2 C19 164.9(6) 2_395 . ?
O10 S2 C19 112.4(5) . . ?
O11 S2 C19 111.5(5) . . ?
C21 S2 C19 121.8(4) 2_395 . ?
C20 S2 C19 70.2(3) 2_395 . ?
O12 S2 C19' 142.8(5) 2_395 . ?
O10 S2 C19' 102.7(5) . . ?
O11 S2 C19' 91.9(5) . . ?
C20' S2 C19' 47.69(16) . . ?
O12 S2 C21' 87.2(6) 2_395 2_395 ?
O10 S2 C21' 110.2(7) . 2_395 ?
O11 S2 C21' 110.4(8) . 2_395 ?
C20' S2 C21' 76.2(4) . 2_395 ?
C19' S2 C21' 123.8(3) . 2_395 ?
O12 O11 S2 59.1(6) 2_395 . ?

_refine_diff_density_max         1.516
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.117

_shelxl_version_number           2013-2

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.027 0.000 0.500 270 14 ' '
_platon_squeeze_details          
;
;

####################################################################### 
# 
# 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_sq
_database_code_depnum_ccdc_archive 'CCDC 1951814'
loop_
_audit_author_name
_audit_author_address
'Ai-Ling Cheng'
;East China Normal University
China
;
_audit_update_record             
;
2020-01-07 deposited with the CCDC.	2020-01-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_sq                  
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The high R1 value is caused by the poor crystal data quality.
;
_vrf_PLAT020_sq                  
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.205 Report
RESPONSE: The high Rint value is caused by the poor crystal data quality.
;
_vrf_PLAT084_sq                  
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.42 Report
RESPONSE: The high wR2 value is caused by the poor crystal data quality.
;
_vrf_PLAT213_sq                  
;
PROBLEM: Atom C24             has ADP max/min Ratio .....        4.5 prolat
RESPONSE: There is a lot of disorder in the structure.
;
_vrf_PLAT214_sq                  
;
PROBLEM: Atom C34       (Anion/Solvent) ADP max/min Ratio        5.2 prolat
RESPONSE: There is a lot of disorder in the structure.
;
_vrf_PLAT220_sq                  
;
PROBLEM: NonSolvent Resd 1  C   Ueq(max) / Ueq(min) Range        8.0 Ratio
RESPONSE: There is a lot of disorder in the structure.
;
_vrf_PLAT341_sq                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01544 Ang.
RESPONSE: There is a lot of disorder in the structure.
;
_vrf_PLAT990_sq                  
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note
RESPONSE: The solvent molecules in the channels are highly disordered and could not be modeled correctly. So, the structure of the mainly framework is determined after using SQUEEZE.
;
# Added during the CSD deposition process: Tuesday 07 January 2020 12:35 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8.62 H5 Co0.38 N0.50 O2.62 S0.38'
_chemical_formula_weight         191.75

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'
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'
Co Co -2.3653 3.6143 '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'

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

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

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

_cell_length_a                   10.8048(4)
_cell_length_b                   12.8422(7)
_cell_length_c                   14.3174(5)
_cell_angle_alpha                65.558(4)
_cell_angle_beta                 81.826(3)
_cell_angle_gamma                79.139(4)
_cell_volume                     1771.62(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16735
_cell_measurement_theta_min      4.1460
_cell_measurement_theta_max      73.9280

_exptl_crystal_description       pink
_exptl_crystal_colour            'rose red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_F_000             779
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    6.910
_shelx_estimated_absorpt_T_min   0.231
_shelx_estimated_absorpt_T_max   0.424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.33799
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43875
_diffrn_reflns_av_unetI/netI     0.0913
_diffrn_reflns_av_R_equivalents  0.2048
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.821
_diffrn_reflns_theta_max         74.796
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7108
_reflns_number_gt                5632
_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.
 
 _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       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.3000P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7108
_refine_ls_number_parameters     513
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.1596
_refine_ls_R_factor_gt           0.1469
_refine_ls_wR_factor_ref         0.4196
_refine_ls_wR_factor_gt          0.4052
_refine_ls_goodness_of_fit_ref   1.247
_refine_ls_restrained_S_all      1.265
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.005

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 0.5000 0.5000 0.0000 0.0266(4) Uani 1 2 d S . P . .
Co2 Co 0.23397(11) 0.35689(9) 0.11124(9) 0.0328(4) Uani 1 1 d . . . . .
C1 C 0.4329(7) 0.3763(6) 0.2317(5) 0.0359(15) Uani 1 1 d . . . . .
C2 C 0.4507(8) 0.3596(7) 0.3412(5) 0.0393(16) Uani 1 1 d . . . . .
C3 C 0.3456(9) 0.3472(9) 0.4086(7) 0.052(2) Uani 1 1 d . . . . .
H3A H 0.2689 0.3421 0.3895 0.062 Uiso 1 1 calc R U . . .
C4 C 0.3557(9) 0.3425(9) 0.5055(7) 0.053(2) Uani 1 1 d . . . . .
C5 C 0.4718(8) 0.3487(7) 0.5373(6) 0.0391(16) Uani 1 1 d . . . . .
C6 C 0.5794(8) 0.3544(7) 0.4706(6) 0.0415(17) Uani 1 1 d . . . . .
C7 C 0.5661(7) 0.3635(7) 0.3710(6) 0.0384(16) Uani 1 1 d . . . . .
H7A H 0.6362 0.3723 0.3240 0.046 Uiso 1 1 calc R U . . .
C8 C 0.4557(7) 0.3464(7) 0.6429(6) 0.0377(16) Uani 1 1 d . . . . .
C9 C 0.3320(9) 0.3433(9) 0.6843(7) 0.051(2) Uani 1 1 d . . . . .
C10 C 0.2906(8) 0.3461(9) 0.7783(7) 0.048(2) Uani 1 1 d . . . . .
H10A H 0.2065 0.3422 0.8033 0.058 Uiso 1 1 calc R U . . .
C11 C 0.3796(7) 0.3552(6) 0.8347(6) 0.0356(15) Uani 1 1 d . . . . .
C12 C 0.5112(8) 0.3539(6) 0.8001(6) 0.0365(16) Uani 1 1 d . . . . .
H12A H 0.5707 0.3543 0.8408 0.044 Uiso 1 1 calc R U . . .
C13 C 0.5467(8) 0.3519(6) 0.7021(5) 0.0374(16) Uani 1 1 d . . . . .
C14 C 0.3366(7) 0.3615(6) 0.9369(6) 0.0329(14) Uani 1 1 d . . . . .
C15 C 0.2222(6) 0.6074(5) 0.0437(5) 0.0304(14) Uani 1 1 d . . . . .
C16 C 0.1617(12) 0.7309(7) 0.0312(15) 0.038(6) Uani 0.5 1 d G . P A 1
C17 C 0.2457(9) 0.8095(8) 0.0080(13) 0.031(4) Uani 0.5 1 d G . P A 1
C18 C 0.2004(11) 0.9232(7) -0.0058(10) 0.039(3) Uani 0.5 1 d G . P A 1
C19 C 0.0711(12) 0.9584(7) 0.0036(11) 0.045(5) Uani 0.5 1 d G . P A 1
C20 C -0.0128(9) 0.8799(10) 0.0268(10) 0.041(4) Uani 0.5 1 d G U P A 1
C21 C 0.0325(11) 0.7661(9) 0.0406(12) 0.035(4) Uani 0.5 1 d G . P A 1
C16' C 0.1462(12) 0.7155(9) 0.0342(14) 0.024(4) Uani 0.5 1 d G . P A 2
C17' C 0.1988(8) 0.8154(11) 0.0087(13) 0.043(5) Uani 0.5 1 d G . P A 2
C18' C 0.1213(11) 0.9180(9) 0.0003(11) 0.034(3) Uani 0.5 1 d G . P A 2
C19' C -0.0090(10) 0.9205(8) 0.0174(11) 0.036(4) Uani 0.5 1 d G U P A 2
C20' C -0.0616(8) 0.8206(11) 0.0429(12) 0.046(4) Uani 0.5 1 d G . P A 2
C21' C 0.0160(13) 0.7181(8) 0.0513(13) 0.047(5) Uani 0.5 1 d G . P A 2
C22 C 0.3967(17) 0.1126(13) 0.1925(17) 0.129(8) Uani 1 1 d . . . B 2
H22A H 0.4695 0.1475 0.1702 0.155 Uiso 1 1 calc R U . B 2
C23 C 0.401(3) -0.0160(16) 0.2444(19) 0.192(14) Uani 1 1 d . . . B 2
H23A H 0.4800 -0.0616 0.2559 0.230 Uiso 1 1 calc R U . B 2
C24 C 0.306(3) -0.0643(13) 0.273(2) 0.202(15) Uani 1 1 d . . . B 2
H24A H 0.3157 -0.1444 0.3063 0.243 Uiso 1 1 calc R U . B 2
C25 C 0.1849(9) -0.0027(5) 0.2563(13) 0.179(13) Uani 1 1 d G . . B 2
C26 C 0.1771(6) 0.1170(6) 0.2155(8) 0.070(3) Uani 1 1 d G . . B 2
C27 C 0.0597(6) 0.1856(5) 0.2040(6) 0.056(2) Uani 1 1 d G . . B 2
C28 C -0.0499(6) 0.1346(8) 0.2332(8) 0.082(4) Uani 1 1 d G . . B 2
C29 C -0.0421(10) 0.0149(8) 0.2739(11) 0.136(8) Uani 1 1 d G . . B 2
H29A H -0.1155 -0.0192 0.2935 0.163 Uiso 1 1 calc R U . B 2
C30 C 0.0753(12) -0.0537(5) 0.2855(14) 0.194(14) Uani 1 1 d G . . B 2
H30A H 0.0805 -0.1338 0.3128 0.233 Uiso 1 1 calc R U . B 2
C31 C -0.1670(13) 0.2081(14) 0.2228(10) 0.083(4) Uani 1 1 d . . . B 2
H31A H -0.2425 0.1773 0.2422 0.100 Uiso 1 1 calc R U . B 2
C32 C -0.1677(10) 0.3228(14) 0.1846(9) 0.077(4) Uani 1 1 d . . . B 2
H32A H -0.2443 0.3718 0.1779 0.093 Uiso 1 1 calc R U . B 2
C33 C -0.0545(9) 0.3696(10) 0.1547(7) 0.055(2) Uani 1 1 d . . . B 2
H33A H -0.0570 0.4494 0.1272 0.066 Uiso 1 1 calc R U . B 2
O1 O 0.3274(6) 0.3597(7) 0.2204(5) 0.0577(17) Uani 1 1 d . . . C 2
O2 O 0.5188(5) 0.4084(4) 0.1622(4) 0.0365(11) Uani 1 1 d . . . D 2
O3 O 0.2210(6) 0.3562(6) 0.9662(5) 0.0535(16) Uani 1 1 d . . . E 2
O4 O 0.4089(5) 0.3702(4) 0.9931(4) 0.0365(11) Uani 1 1 d . . . F 2
O5 O 0.1576(6) 0.5273(5) 0.0697(6) 0.0525(15) Uani 1 1 d . . . G 2
O6 O 0.3388(5) 0.5999(4) 0.0250(5) 0.0425(13) Uani 1 1 d . . . H 2
O7 O 0.1877(13) 0.2284(13) 0.6385(9) 0.135(5) Uani 1 1 d . U . I 2
O8 O 0.1403(9) 0.4354(13) 0.5670(8) 0.116(4) Uani 1 1 d . U . J 2
O9 O 0.6884(17) 0.3472(19) 0.5048(15) 0.063(6) Uani 0.375(14) 1 d . . P K 1
C34 C 0.854(10) 0.338(4) 0.434(4) 0.23(5) Uani 0.375(14) 1 d . . P K 1
H34A H 0.9168 0.3333 0.4764 0.349 Uiso 0.375(14) 1 calc R U P K 1
H34B H 0.8571 0.4048 0.3706 0.349 Uiso 0.375(14) 1 calc R U P K 1
H34C H 0.8686 0.2697 0.4189 0.349 Uiso 0.375(14) 1 calc R U P K 1
O9' O 0.6650(7) 0.3590(8) 0.6579(7) 0.040(2) Uani 0.625(14) 1 d . . P K 2
C34' C 0.7632(15) 0.3602(13) 0.7137(11) 0.052(4) Uani 0.625(14) 1 d . . P K 2
H34D H 0.8413 0.3654 0.6717 0.078 Uiso 0.625(14) 1 calc R U P K 2
H34E H 0.7716 0.2904 0.7749 0.078 Uiso 0.625(14) 1 calc R U P K 2
H34F H 0.7430 0.4257 0.7321 0.078 Uiso 0.625(14) 1 calc R U P K 2
N1 N 0.2818(9) 0.1737(7) 0.1804(8) 0.065(2) Uani 1 1 d . . . . .
N2 N 0.0572(6) 0.3017(6) 0.1651(5) 0.0412(14) Uani 1 1 d . . . . .
S1 S 0.2341(3) 0.3338(4) 0.6003(2) 0.0846(11) Uani 1 1 d . U . . .
S2 S -0.1673(3) 0.9460(3) 0.0330(3) 0.0401(9) Uani 0.5 1 d . . P . .
O10 O -0.2191(13) 0.9030(10) 0.1351(12) 0.065(4) Uani 0.5 1 d . . P A .
O11 O -0.2397(12) 0.9502(11) -0.0459(13) 0.060(4) Uani 0.5 1 d . . P A .
O12 O 0.2792(11) 1.0067(9) -0.0296(14) 0.067(5) Uani 0.5 1 d . . P . .
C35 C 0.416(2) 0.962(3) -0.020(4) 0.121(15) Uani 0.5 1 d . . P A .
H35A H 0.4628 1.0248 -0.0375 0.182 Uiso 0.5 1 calc R U P . .
H35B H 0.4447 0.9239 -0.0667 0.182 Uiso 0.5 1 calc R U P . .
H35C H 0.4299 0.9076 0.0489 0.182 Uiso 0.5 1 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 O6 2.042(5) . ?
Co1 O6 2.042(5) 2_665 ?
Co1 O4 2.130(5) 2_666 ?
Co1 O4 2.130(5) 1_554 ?
Co1 O2 2.145(5) . ?
Co1 O2 2.145(5) 2_665 ?
Co2 O1 1.993(6) . ?
Co2 O5 2.051(6) . ?
Co2 N2 2.094(7) . ?
Co2 O3 2.105(6) 1_554 ?
Co2 N1 2.132(8) . ?
Co2 O4 2.331(5) 1_554 ?
C1 O1 1.242(10) . ?
C1 O2 1.250(10) . ?
C1 C2 1.528(9) . ?
C2 C7 1.389(11) . ?
C2 C3 1.369(12) . ?
C3 C4 1.383(12) . ?
C4 C5 1.420(12) . ?
C4 S1 1.734(10) . ?
C5 C6 1.388(12) . ?
C5 C8 1.487(10) . ?
C6 O9 1.31(2) . ?
C6 C7 1.407(10) . ?
C8 C9 1.384(12) . ?
C8 C13 1.414(10) . ?
C9 C10 1.370(12) . ?
C9 S1 1.764(9) . ?
C10 C11 1.389(11) . ?
C11 C12 1.437(11) . ?
C11 C14 1.502(10) . ?
C12 C13 1.411(10) . ?
C13 O9' 1.344(12) . ?
C14 O4 1.247(8) . ?
C14 O3 1.264(9) . ?
C15 O6 1.244(9) . ?
C15 O5 1.251(9) . ?
C15 C16' 1.438(10) . ?
C15 C16 1.544(9) . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C18 O12 1.397(15) . ?
C18 S2 1.540(9) 2_575 ?
C19 C20 1.3900 . ?
C19 S2 1.629(13) 2_575 ?
C19 C19 1.69(2) 2_575 ?
C19 C20 1.932(14) 2_575 ?
C20 C21 1.3900 . ?
C20 S2 1.732(9) . ?
C20 C19 1.93(2) 2_575 ?
C16' C17' 1.3900 . ?
C16' C21' 1.3900 . ?
C17' C18' 1.3900 . ?
C18' C19' 1.3900 . ?
C18' S2 1.760(10) 2_575 ?
C19' C20' 1.3900 . ?
C19' S2 1.681(11) . ?
C19' C19' 1.93(2) 2_575 ?
C20' C21' 1.3900 . ?
C20' S2 1.755(12) . ?
C22 N1 1.329(16) . ?
C22 C23 1.50(2) . ?
C23 C24 1.23(3) . ?
C24 C25 1.39(2) . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 N1 1.381(11) . ?
C26 C27 1.3900 . ?
C27 N2 1.355(8) . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C28 C31 1.415(18) . ?
C29 C30 1.3900 . ?
C31 C32 1.34(2) . ?
C32 C33 1.399(14) . ?
C33 N2 1.336(12) . ?
O3 Co2 2.105(6) 1_556 ?
O4 Co1 2.130(5) 1_556 ?
O4 Co2 2.331(5) 1_556 ?
O7 S1 1.395(12) . ?
O8 S1 1.443(12) . ?
O9 C34 1.93(10) . ?
O9' C34' 1.422(16) . ?
S2 O12 1.244(12) 2_575 ?
S2 O10 1.404(15) . ?
S2 O11 1.441(15) . ?
S2 C18 1.54(2) 2_575 ?
S2 C19 1.63(2) 2_575 ?
S2 C18' 1.76(2) 2_575 ?
O10 O12 1.61(2) 2_575 ?
O11 O12 1.39(2) 2_575 ?
O12 S2 1.244(12) 2_575 ?
O12 O11 1.39(2) 2_575 ?
O12 C35 1.49(3) . ?
O12 O10 1.61(2) 2_575 ?

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
O6 Co1 O6 180.0 . 2_665 ?
O6 Co1 O4 83.7(2) . 2_666 ?
O6 Co1 O4 96.3(2) 2_665 2_666 ?
O6 Co1 O4 96.3(2) . 1_554 ?
O6 Co1 O4 83.7(2) 2_665 1_554 ?
O4 Co1 O4 180.0(3) 2_666 1_554 ?
O6 Co1 O2 91.4(2) . . ?
O6 Co1 O2 88.6(2) 2_665 . ?
O4 Co1 O2 87.55(19) 2_666 . ?
O4 Co1 O2 92.45(19) 1_554 . ?
O6 Co1 O2 88.6(2) . 2_665 ?
O6 Co1 O2 91.4(2) 2_665 2_665 ?
O4 Co1 O2 92.45(19) 2_666 2_665 ?
O4 Co1 O2 87.55(19) 1_554 2_665 ?
O2 Co1 O2 180.0 . 2_665 ?
O1 Co2 O5 91.9(3) . . ?
O1 Co2 N2 113.4(3) . . ?
O5 Co2 N2 92.2(3) . . ?
O1 Co2 O3 153.5(3) . 1_554 ?
O5 Co2 O3 94.6(3) . 1_554 ?
N2 Co2 O3 92.0(3) . 1_554 ?
O1 Co2 N1 86.1(3) . . ?
O5 Co2 N1 167.7(3) . . ?
N2 Co2 N1 77.5(3) . . ?
O3 Co2 N1 92.5(3) 1_554 . ?
O1 Co2 O4 95.2(2) . 1_554 ?
O5 Co2 O4 101.6(2) . 1_554 ?
N2 Co2 O4 147.8(2) . 1_554 ?
O3 Co2 O4 58.4(2) 1_554 1_554 ?
N1 Co2 O4 90.7(3) . 1_554 ?
O1 C1 O2 125.9(7) . . ?
O1 C1 C2 114.0(7) . . ?
O2 C1 C2 120.0(7) . . ?
C7 C2 C3 120.5(7) . . ?
C7 C2 C1 122.3(7) . . ?
C3 C2 C1 117.1(7) . . ?
C4 C3 C2 118.7(8) . . ?
C3 C4 C5 122.0(9) . . ?
C3 C4 S1 126.4(7) . . ?
C5 C4 S1 111.6(6) . . ?
C6 C5 C4 118.9(7) . . ?
C6 C5 C8 130.0(7) . . ?
C4 C5 C8 111.1(7) . . ?
O9 C6 C5 118.3(11) . . ?
O9 C6 C7 123.6(11) . . ?
C5 C6 C7 118.1(8) . . ?
C2 C7 C6 121.7(8) . . ?
C9 C8 C13 117.9(7) . . ?
C9 C8 C5 113.0(7) . . ?
C13 C8 C5 129.0(7) . . ?
C10 C9 C8 124.8(8) . . ?
C10 C9 S1 124.2(7) . . ?
C8 C9 S1 111.0(6) . . ?
C9 C10 C11 117.1(8) . . ?
C10 C11 C12 122.0(7) . . ?
C10 C11 C14 118.4(7) . . ?
C12 C11 C14 119.5(7) . . ?
C13 C12 C11 117.6(7) . . ?
O9' C13 C12 123.3(7) . . ?
O9' C13 C8 116.2(7) . . ?
C12 C13 C8 120.4(8) . . ?
O4 C14 O3 119.8(7) . . ?
O4 C14 C11 123.3(7) . . ?
O3 C14 C11 116.9(6) . . ?
O6 C15 O5 126.2(7) . . ?
O6 C15 C16' 121.3(8) . . ?
O5 C15 C16' 112.5(8) . . ?
C17 C16 C21 120.0 . . ?
C17 C16 C15 115.6(8) . . ?
C21 C16 C15 124.4(8) . . ?
C18 C17 C16 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 O12 123.0(9) . . ?
C19 C18 O12 117.0(9) . . ?
C17 C18 S2 171.4(8) . 2_575 ?
C19 C18 S2 67.3(7) . 2_575 ?
O12 C18 S2 49.8(5) . 2_575 ?
C20 C19 C18 120.0 . . ?
C20 C19 S2 175.5(8) . 2_575 ?
C18 C19 S2 60.7(6) . 2_575 ?
C20 C19 C19 77.1(14) . 2_575 ?
C18 C19 C19 162.3(14) . 2_575 ?
S2 C19 C19 101.8(10) 2_575 2_575 ?
C20 C19 C20 121.6(14) . 2_575 ?
C18 C19 C20 118.2(14) . 2_575 ?
S2 C19 C20 57.4(9) 2_575 2_575 ?
C19 C19 C20 44.5(3) 2_575 2_575 ?
C21 C20 C19 120.0 . . ?
C21 C20 S2 129.4(7) . . ?
C19 C20 S2 110.6(7) . . ?
C21 C20 C19 175.5(16) . 2_575 ?
C19 C20 C19 58.4(12) . 2_575 ?
S2 C20 C19 52.5(5) . 2_575 ?
C20 C21 C16 120.0 . . ?
C17' C16' C21' 120.0 . . ?
C17' C16' C15 122.2(10) . . ?
C21' C16' C15 117.8(10) . . ?
C18' C17' C16' 120.0 . . ?
C19' C18' C17' 120.0 . . ?
C19' C18' S2 112.5(7) . 2_575 ?
C17' C18' S2 127.5(7) . 2_575 ?
C20' C19' C18' 120.0 . . ?
C20' C19' S2 69.0(7) . . ?
C18' C19' S2 171.0(7) . . ?
C20' C19' C19' 162.0(13) . 2_575 ?
C18' C19' C19' 78.0(13) . 2_575 ?
S2 C19' C19' 93.0(8) . 2_575 ?
C19' C20' C21' 120.0 . . ?
C19' C20' S2 63.4(6) . . ?
C21' C20' S2 176.6(6) . . ?
C20' C21' C16' 120.0 . . ?
N1 C22 C23 115.8(19) . . ?
C24 C23 C22 123(2) . . ?
C23 C24 C25 122.1(15) . . ?
C26 C25 C30 120.0 . . ?
C26 C25 C24 115.8(11) . . ?
C30 C25 C24 124.0(11) . . ?
N1 C26 C25 123.1(6) . . ?
N1 C26 C27 116.8(6) . . ?
C25 C26 C27 120.0 . . ?
N2 C27 C26 117.7(5) . . ?
N2 C27 C28 122.3(5) . . ?
C26 C27 C28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 C31 122.2(7) . . ?
C27 C28 C31 117.8(7) . . ?
C30 C29 C28 120.0 . . ?
C29 C30 C25 120.0 . . ?
C32 C31 C28 119.1(10) . . ?
C31 C32 C33 120.7(12) . . ?
N2 C33 C32 121.2(11) . . ?
C1 O1 Co2 139.3(6) . . ?
C1 O2 Co1 127.6(5) . . ?
C14 O3 Co2 95.9(5) . 1_556 ?
C14 O4 Co1 138.3(5) . 1_556 ?
C14 O4 Co2 85.9(4) . 1_556 ?
Co1 O4 Co2 104.4(2) 1_556 1_556 ?
C15 O5 Co2 123.6(5) . . ?
C15 O6 Co1 145.9(5) . . ?
C6 O9 C34 127(2) . . ?
C13 O9' C34' 119.8(9) . . ?
C22 N1 C26 119.5(11) . . ?
C22 N1 Co2 127.6(10) . . ?
C26 N1 Co2 112.9(6) . . ?
C33 N2 C27 118.9(7) . . ?
C33 N2 Co2 126.1(6) . . ?
C27 N2 Co2 114.6(5) . . ?
O7 S1 O8 115.5(9) . . ?
O7 S1 C4 112.2(7) . . ?
O8 S1 C4 110.7(6) . . ?
O7 S1 C9 113.2(7) . . ?
O8 S1 C9 109.9(6) . . ?
C4 S1 C9 93.2(4) . . ?
O12 S2 O10 74.6(10) 2_575 . ?
O12 S2 O11 61.9(10) 2_575 . ?
O10 S2 O11 118.0(9) . . ?
O12 S2 C18 59.1(10) 2_575 2_575 ?
O10 S2 C18 100.0(14) . 2_575 ?
O11 S2 C18 93.5(15) . 2_575 ?
O12 S2 C19 110.8(6) 2_575 2_575 ?
O10 S2 C19 120.0(12) . 2_575 ?
O11 S2 C19 115.8(12) . 2_575 ?
C18 S2 C19 51.9(7) 2_575 2_575 ?
O12 S2 C19' 163.9(7) 2_575 . ?
O10 S2 C19' 115.6(9) . . ?
O11 S2 C19' 118.1(8) . . ?
O12 S2 C20 174.7(11) 2_575 . ?
O10 S2 C20 109.6(8) . . ?
O11 S2 C20 112.9(7) . . ?
C18 S2 C20 122.0(5) 2_575 . ?
C19 S2 C20 70.1(5) 2_575 . ?
O12 S2 C18' 88.3(8) 2_575 2_575 ?
O10 S2 C18' 110.6(12) . 2_575 ?
O11 S2 C18' 109.9(12) . 2_575 ?
C19' S2 C18' 76.5(5) . 2_575 ?
O12 S2 C20' 147.0(7) 2_575 . ?
O10 S2 C20' 96.3(7) . . ?
O11 S2 C20' 97.6(7) . . ?
C19' S2 C20' 47.7(2) . . ?
C18' S2 C20' 124.2(5) 2_575 . ?
S2 O10 O12 48.2(7) . 2_575 ?
O12 O11 S2 52.1(8) 2_575 . ?
S2 O12 C18 71.1(8) 2_575 . ?
S2 O12 O11 66.0(8) 2_575 2_575 ?
C18 O12 O11 102.4(12) . 2_575 ?
S2 O12 C35 172.2(17) 2_575 . ?
C18 O12 C35 115.3(15) . . ?
O11 O12 C35 107.3(18) 2_575 . ?
S2 O12 O10 57.2(8) 2_575 2_575 ?
C18 O12 O10 97.0(11) . 2_575 ?
O11 O12 O10 108.5(10) 2_575 2_575 ?
C35 O12 O10 124(2) . 2_575 ?

_refine_diff_density_max         1.708
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.176

_shelxl_version_number           2013-2

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.017 0.000 0.500 241 75 ' '
2 -0.038 0.509 0.711 20 6 ' '
3 0.038 0.490 0.289 20 5 ' '
_platon_squeeze_details          
;
;

####################################################################### 
# 
# 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_sq-1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1951816'
loop_
_audit_author_name
_audit_author_address
'Ai-Ling Cheng'
;East China Normal University
China
;
_audit_update_record             
;
2020-01-07 deposited with the CCDC.	2020-01-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT990_sq-1                
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note
RESPONSE: The solvent molecules in the channels are highly disordered and could not be modeled correctly. Therefore, the structure of the mainly framework is determined after using SQUEEZ.
;
# Added during the CSD deposition process: Tuesday 07 January 2020 12:35 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4.17 H2.67 Co0.17 N0.33 O1.17 S0.17'
_chemical_formula_weight         91.23

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'
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'
Co Co -2.3653 3.6143 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_H-M_alt        'P b a m'
_space_group_name_Hall           '-P 2 2ab'

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

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

_cell_length_a                   17.876(2)
_cell_length_b                   27.491(2)
_cell_length_c                   11.3809(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5593.0(9)
_cell_formula_units_Z            24
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4559
_cell_measurement_theta_min      4.0500
_cell_measurement_theta_max      71.3120

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.650
_exptl_crystal_F_000             1116
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    2.940
_shelx_estimated_absorpt_T_min   0.493
_shelx_estimated_absorpt_T_max   0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.08361
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58099
_diffrn_reflns_av_unetI/netI     0.0949
_diffrn_reflns_av_R_equivalents  0.1614
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.884
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             5281
_reflns_number_gt                2208
_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.
 
 _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       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1445P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5281
_refine_ls_number_parameters     208
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1860
_refine_ls_R_factor_gt           0.0848
_refine_ls_wR_factor_ref         0.2735
_refine_ls_wR_factor_gt          0.2211
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_restrained_S_all      0.937
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.56628(7) 0.43781(3) 0.5000 0.0801(5) Uani 1 2 d S T P . .
C1 C 0.3914(6) 0.4613(2) 0.5000 0.080(2) Uani 1 2 d S T P . .
C2 C 0.3334(5) 0.4202(2) 0.5000 0.093(2) Uani 1 2 d S T P . .
C3 C 0.3639(4) 0.3732(2) 0.5000 0.099(2) Uani 1 2 d S T P . .
H3A H 0.4152 0.3676 0.5000 0.119 Uiso 1 2 calc R U P . .
C4 C 0.2591(5) 0.4264(2) 0.5000 0.125(3) Uani 1 2 d S T P . .
H4A H 0.2401 0.4580 0.5000 0.150 Uiso 1 2 calc R U P . .
C5 C 0.3127(4) 0.3360(2) 0.5000 0.112(3) Uani 1 2 d S T P . .
C6 C 0.2113(5) 0.3895(3) 0.5000 0.141(4) Uani 1 2 d S T P . .
C7 C 0.2366(4) 0.3415(2) 0.5000 0.116(3) Uani 1 2 d S T P . .
C8 C 0.1946(5) 0.2945(2) 0.5000 0.120(3) Uani 1 2 d S T P . .
C9 C 0.2428(4) 0.2552(2) 0.5000 0.100(2) Uani 1 2 d S T P . .
C10 C 0.1179(5) 0.2875(3) 0.5000 0.135(4) Uani 1 2 d S T P . .
C11 C 0.2160(5) 0.2066(2) 0.5000 0.113(3) Uani 1 2 d S T P . .
H11A H 0.2491 0.1805 0.5000 0.136 Uiso 1 2 calc R U P . .
C12 C 0.0920(5) 0.2366(3) 0.5000 0.151(4) Uani 1 2 d S T P . .
H12A H 0.0408 0.2305 0.5000 0.181 Uiso 1 2 calc R U P . .
C13 C 0.1392(6) 0.1990(2) 0.5000 0.110(3) Uani 1 2 d S T P . .
C14 C 0.1105(6) 0.1475(3) 0.5000 0.091(2) Uani 1 2 d S T P . .
C15 C 0.5112(5) 0.4256(3) 0.7444(8) 0.157(3) Uani 1 1 d . . . . .
H15A H 0.4687 0.4150 0.7050 0.189 Uiso 1 1 calc R U . . .
C16 C 0.5080(5) 0.4253(3) 0.8721(9) 0.160(3) Uani 1 1 d . U . . .
H16A H 0.4647 0.4152 0.9104 0.193 Uiso 1 1 calc R U . . .
C17 C 0.5681(4) 0.4398(2) 0.9347(6) 0.1076(19) Uani 1 1 d . U . . .
C18 C 0.6257(4) 0.4542(3) 0.8685(8) 0.153(3) Uani 1 1 d . U . . .
H18A H 0.6692 0.4651 0.9045 0.183 Uiso 1 1 calc R U . . .
C19 C 0.6214(5) 0.4530(3) 0.7454(7) 0.148(3) Uani 1 1 d . . . . .
H19A H 0.6638 0.4637 0.7054 0.178 Uiso 1 1 calc R U . . .
C20 C -0.0040(8) 0.3206(6) 0.5000 0.214(13) Uani 0.5 2 d S T P . .
C20' C 0.0977(14) 0.4479(8) 0.5000 0.274(19) Uani 0.5 2 d S T P . .
O1 O 0.4575(3) 0.45312(17) 0.5000 0.1052(19) Uani 1 2 d S T P . .
O2 O 0.3603(3) 0.50426(15) 0.5000 0.0887(14) Uani 1 2 d S T P . .
O3 O 0.1583(3) 0.11312(17) 0.5000 0.1091(18) Uani 1 2 d S T P . .
O4 O 0.0429(3) 0.14065(16) 0.5000 0.1060(18) Uani 1 2 d S T P . .
O5 O 0.0732(5) 0.3267(3) 0.5000 0.138(5) Uani 0.5 2 d S T P . .
O5' O 0.1369(9) 0.3933(4) 0.5000 0.191(6) Uani 0.5 2 d S T P . .
O6 O 0.3724(3) 0.25998(14) 0.6076(5) 0.194(2) Uani 1 1 d . . . . .
N1 N 0.5663(3) 0.43900(13) 0.6806(7) 0.128(2) Uani 1 1 d . . . . .
S1 S 0.33635(14) 0.27332(7) 0.5000 0.1388(12) Uani 1 2 d S T 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 1.990(6) . ?
Co1 N1 2.056(8) 6_556 ?
Co1 N1 2.056(8) . ?
Co1 O2 2.064(4) 5_666 ?
Co1 O3 2.161(5) 7_665 ?
Co1 O4 2.197(4) 7_665 ?
Co1 C14 2.475(7) 7_665 ?
C1 O1 1.203(9) . ?
C1 O2 1.305(8) . ?
C1 C2 1.533(10) . ?
C2 C4 1.341(9) . ?
C2 C3 1.403(9) . ?
C3 C5 1.371(9) . ?
C3 H3A 0.9300 . ?
C4 C6 1.327(10) . ?
C4 H4A 0.9300 . ?
C5 C7 1.369(9) . ?
C5 S1 1.774(6) . ?
C6 O5' 1.334(15) . ?
C6 C7 1.395(9) . ?
C7 C8 1.492(9) . ?
C8 C9 1.382(9) . ?
C8 C10 1.385(11) . ?
C9 C11 1.418(9) . ?
C9 S1 1.745(8) . ?
C10 O5 1.340(11) . ?
C10 C12 1.474(9) . ?
C11 C13 1.390(10) . ?
C11 H11A 0.9300 . ?
C12 C13 1.336(10) . ?
C12 H12A 0.9300 . ?
C13 C14 1.505(9) . ?
C14 O4 1.223(9) . ?
C14 O3 1.275(9) . ?
C14 Co1 2.475(7) 7_565 ?
C15 N1 1.277(9) . ?
C15 C16 1.455(10) . ?
C15 H15A 0.9300 . ?
C16 C17 1.350(9) . ?
C16 H16A 0.9300 . ?
C17 C18 1.335(8) . ?
C17 C17 1.486(13) 6_557 ?
C18 C19 1.404(9) . ?
C18 H18A 0.9300 . ?
C19 N1 1.289(9) . ?
C19 H19A 0.9300 . ?
C20 O5 1.390(16) . ?
C20' O5' 1.66(3) . ?
O2 Co1 2.064(4) 5_666 ?
O3 Co1 2.161(5) 7_565 ?
O4 Co1 2.197(4) 7_565 ?
O6 S1 1.432(5) . ?
S1 O6 1.432(5) 6_556 ?

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 N1 89.83(13) . 6_556 ?
O1 Co1 N1 89.83(13) . . ?
N1 Co1 N1 178.2(2) 6_556 . ?
O1 Co1 O2 117.28(19) . 5_666 ?
N1 Co1 O2 89.28(12) 6_556 5_666 ?
N1 Co1 O2 89.28(12) . 5_666 ?
O1 Co1 O3 151.8(2) . 7_665 ?
N1 Co1 O3 90.58(12) 6_556 7_665 ?
N1 Co1 O3 90.58(12) . 7_665 ?
O2 Co1 O3 90.9(2) 5_666 7_665 ?
O1 Co1 O4 91.2(2) . 7_665 ?
N1 Co1 O4 90.90(11) 6_556 7_665 ?
N1 Co1 O4 90.90(11) . 7_665 ?
O2 Co1 O4 151.5(2) 5_666 7_665 ?
O3 Co1 O4 60.59(19) 7_665 7_665 ?
O1 Co1 C14 120.8(3) . 7_665 ?
N1 Co1 C14 90.86(10) 6_556 7_665 ?
N1 Co1 C14 90.86(10) . 7_665 ?
O2 Co1 C14 121.9(3) 5_666 7_665 ?
O3 Co1 C14 31.0(2) 7_665 7_665 ?
O4 Co1 C14 29.6(2) 7_665 7_665 ?
O1 C1 O2 126.0(7) . . ?
O1 C1 C2 121.7(6) . . ?
O2 C1 C2 112.3(8) . . ?
C4 C2 C3 120.2(7) . . ?
C4 C2 C1 125.2(6) . . ?
C3 C2 C1 114.6(7) . . ?
C5 C3 C2 115.3(7) . . ?
C5 C3 H3A 122.4 . . ?
C2 C3 H3A 122.4 . . ?
C6 C4 C2 122.7(7) . . ?
C6 C4 H4A 118.7 . . ?
C2 C4 H4A 118.7 . . ?
C7 C5 C3 125.6(6) . . ?
C7 C5 S1 110.1(5) . . ?
C3 C5 S1 124.4(6) . . ?
C4 C6 O5' 125.5(8) . . ?
C4 C6 C7 121.1(8) . . ?
O5' C6 C7 113.4(8) . . ?
C5 C7 C6 115.2(6) . . ?
C5 C7 C8 113.9(6) . . ?
C6 C7 C8 130.9(8) . . ?
C9 C8 C10 120.5(7) . . ?
C9 C8 C7 111.3(7) . . ?
C10 C8 C7 128.2(7) . . ?
C8 C9 C11 121.7(7) . . ?
C8 C9 S1 112.0(5) . . ?
C11 C9 S1 126.3(6) . . ?
O5 C10 C8 118.6(7) . . ?
O5 C10 C12 125.1(8) . . ?
C8 C10 C12 116.3(7) . . ?
C13 C11 C9 118.5(7) . . ?
C13 C11 H11A 120.8 . . ?
C9 C11 H11A 120.8 . . ?
C13 C12 C10 122.5(8) . . ?
C13 C12 H12A 118.7 . . ?
C10 C12 H12A 118.7 . . ?
C12 C13 C11 120.4(7) . . ?
C12 C13 C14 120.9(9) . . ?
C11 C13 C14 118.7(7) . . ?
O4 C14 O3 123.3(6) . . ?
O4 C14 C13 118.8(8) . . ?
O3 C14 C13 117.9(9) . . ?
O4 C14 Co1 62.5(4) . 7_565 ?
O3 C14 Co1 60.8(4) . 7_565 ?
C13 C14 Co1 178.7(8) . 7_565 ?
N1 C15 C16 126.9(7) . . ?
N1 C15 H15A 116.5 . . ?
C16 C15 H15A 116.5 . . ?
C17 C16 C15 119.5(7) . . ?
C17 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
C18 C17 C16 113.8(7) . . ?
C18 C17 C17 124.4(5) . 6_557 ?
C16 C17 C17 121.8(5) . 6_557 ?
C17 C18 C19 121.0(7) . . ?
C17 C18 H18A 119.5 . . ?
C19 C18 H18A 119.5 . . ?
N1 C19 C18 128.2(7) . . ?
N1 C19 H19A 115.9 . . ?
C18 C19 H19A 115.9 . . ?
C1 O1 Co1 178.6(5) . . ?
C1 O2 Co1 115.3(5) . 5_666 ?
C14 O3 Co1 88.2(5) . 7_565 ?
C14 O4 Co1 87.9(4) . 7_565 ?
C10 O5 C20 119.7(9) . . ?
C6 O5' C20' 119.5(13) . . ?
C15 N1 C19 110.5(8) . . ?
C15 N1 Co1 124.3(5) . . ?
C19 N1 Co1 125.2(5) . . ?
O6 S1 O6 117.6(5) . 6_556 ?
O6 S1 C9 111.0(3) . . ?
O6 S1 C9 111.0(3) 6_556 . ?
O6 S1 C5 110.9(2) . . ?
O6 S1 C5 110.9(2) 6_556 . ?
C9 S1 C5 92.8(4) . . ?

_refine_diff_density_max         0.688
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.059

_shelxl_version_number           2013-2

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.333 -0.005 -0.004 3650 810 ' '
_platon_squeeze_details          
;
;


