# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1904417'
loop_
_audit_author_name
_audit_author_address
'Li Jianzhe'
;Dalian University of Technology
China
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H43 B Co2 F4 O3 S2'
_chemical_formula_weight         672.39

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   8.4551(6)
_cell_length_b                   13.8353(11)
_cell_length_c                   25.1199(19)
_cell_angle_alpha                90
_cell_angle_beta                 96.7756(16)
_cell_angle_gamma                90
_cell_volume                     2918.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9856
_cell_measurement_theta_min      2.6494
_cell_measurement_theta_max      29.0445

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   0.6061
_exptl_transmission_factor_max   0.7458
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.332
_shelx_estimated_absorpt_T_min   0.675
_shelx_estimated_absorpt_T_max   0.776
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63745
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.649
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5127
_reflns_number_gt                4733
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_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)+(0.0635P)²+17.9779P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5127
_refine_ls_number_parameters     343
_refine_ls_number_restraints     1249
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1401
_refine_ls_wR_factor_gt          0.1375
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      4.418
_refine_ls_shift/su_max          0.003
_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 0.58655(6) 0.39476(4) 0.14886(2) 0.01375(16) Uani 1 1 d . . . . .
Co2 Co 0.57734(6) 0.18552(4) 0.09484(2) 0.01541(16) Uani 1 1 d . . . . .
S1 S 0.67556(12) 0.33133(7) 0.07548(4) 0.0165(2) Uani 1 1 d . . . . .
S2 S 0.40458(12) 0.27698(7) 0.13407(4) 0.0171(2) Uani 1 1 d . . . . .
O1 O 0.7297(4) 0.3171(2) 0.19870(11) 0.0195(6) Uani 1 1 d . . . . .
O3 O 0.8613(4) 0.1925(2) 0.23806(12) 0.0238(7) Uani 1 1 d . . . . .
O2 O 0.7227(4) 0.1690(2) 0.16088(12) 0.0210(6) Uani 1 1 d . . . . .
C13 C 0.6463(5) 0.5359(3) 0.13073(17) 0.0189(8) Uani 1 1 d . U . . .
C14 C 0.6882(5) 0.5185(3) 0.18584(17) 0.0178(8) Uani 1 1 d . U . . .
C25 C 0.7646(5) 0.2292(3) 0.19683(17) 0.0185(8) Uani 1 1 d . U . . .
C3 C 0.4003(6) 0.0919(3) 0.0616(2) 0.0279(9) Uani 1 1 d . U . . .
C15 C 0.5465(5) 0.4913(3) 0.20899(17) 0.0193(8) Uani 1 1 d . U . . .
C23 C 0.8932(5) 0.3227(3) 0.08883(19) 0.0249(9) Uani 1 1 d . U . . .
H23A H 0.9297 0.3587 0.1221 0.030 Uiso 1 1 calc R U . . .
H23B H 0.9237 0.2541 0.0947 0.030 Uiso 1 1 calc R U . . .
C5 C 0.6653(6) 0.0588(3) 0.0640(2) 0.0288(10) Uani 1 1 d . U . . .
C19 C 0.8521(5) 0.5262(3) 0.21515(19) 0.0258(10) Uani 1 1 d . U . . .
H19A H 0.8490 0.5105 0.2530 0.039 Uiso 1 1 calc R U . . .
H19B H 0.9230 0.4810 0.1996 0.039 Uiso 1 1 calc R U . . .
H19C H 0.8917 0.5923 0.2120 0.039 Uiso 1 1 calc R U . . .
C17 C 0.3794(6) 0.5320(4) 0.06570(19) 0.0298(11) Uani 1 1 d . U . . .
H17A H 0.4490 0.5474 0.0383 0.045 Uiso 1 1 calc R U . . .
H17B H 0.3204 0.4725 0.0557 0.045 Uiso 1 1 calc R U . . .
H17C H 0.3043 0.5852 0.0684 0.045 Uiso 1 1 calc R U . . .
C20 C 0.5419(6) 0.4664(3) 0.26662(18) 0.0268(10) Uani 1 1 d . U . . .
H20A H 0.6497 0.4699 0.2857 0.040 Uiso 1 1 calc R U . . .
H20B H 0.4726 0.5121 0.2826 0.040 Uiso 1 1 calc R U . . .
H20C H 0.5003 0.4007 0.2694 0.040 Uiso 1 1 calc R U . . .
C16 C 0.2457(5) 0.4816(4) 0.1738(2) 0.0302(11) Uani 1 1 d . U . . .
H16A H 0.1826 0.4877 0.1387 0.045 Uiso 1 1 calc R U . . .
H16B H 0.2291 0.4174 0.1887 0.045 Uiso 1 1 calc R U . . .
H16C H 0.2122 0.5311 0.1981 0.045 Uiso 1 1 calc R U . . .
C12 C 0.4784(5) 0.5181(3) 0.11872(17) 0.0196(8) Uani 1 1 d . U . . .
C2 C 0.4625(6) 0.1503(3) 0.02184(19) 0.0294(9) Uani 1 1 d . U . . .
C4 C 0.5258(6) 0.0381(3) 0.08784(18) 0.0263(9) Uani 1 1 d . U . . .
C18 C 0.7570(6) 0.5713(3) 0.09279(19) 0.0272(10) Uani 1 1 d . U . . .
H18A H 0.6989 0.5775 0.0568 0.041 Uiso 1 1 calc R U . . .
H18B H 0.7999 0.6345 0.1048 0.041 Uiso 1 1 calc R U . . .
H18C H 0.8447 0.5253 0.0919 0.041 Uiso 1 1 calc R U . . .
C21 C 0.3834(6) 0.2248(4) 0.19982(19) 0.0285(9) Uani 1 1 d . U . . .
H21A H 0.4543 0.1679 0.2054 0.034 Uiso 1 1 calc R U . . .
H21B H 0.4198 0.2730 0.2278 0.034 Uiso 1 1 calc R U . . .
C10 C 0.8244(7) 0.0146(5) 0.0823(3) 0.0466(15) Uani 1 1 d . U . . .
H10A H 0.8143 -0.0299 0.1121 0.070 Uiso 1 1 calc R U . . .
H10B H 0.8623 -0.0210 0.0525 0.070 Uiso 1 1 calc R U . . .
H10C H 0.9007 0.0657 0.0942 0.070 Uiso 1 1 calc R U . . .
C1 C 0.6278(6) 0.1250(4) 0.0232(2) 0.0302(10) Uani 1 1 d . U . . .
C11 C 0.4174(5) 0.4948(3) 0.16795(18) 0.0202(8) Uani 1 1 d . U . . .
C7 C 0.3753(9) 0.2188(4) -0.0165(2) 0.0516(17) Uani 1 1 d . U . . .
H7A H 0.4499 0.2482 -0.0388 0.077 Uiso 1 1 calc R U . . .
H7B H 0.2924 0.1839 -0.0394 0.077 Uiso 1 1 calc R U . . .
H7C H 0.3262 0.2694 0.0034 0.077 Uiso 1 1 calc R U . . .
C26 C 0.9064(7) 0.2553(4) 0.2837(2) 0.0367(12) Uani 1 1 d . U . . .
H26A H 0.9767 0.2201 0.3109 0.055 Uiso 1 1 calc R U . . .
H26B H 0.9623 0.3121 0.2720 0.055 Uiso 1 1 calc R U . . .
H26C H 0.8106 0.2760 0.2990 0.055 Uiso 1 1 calc R U . . .
C9 C 0.5124(9) -0.0316(4) 0.1330(2) 0.0490(16) Uani 1 1 d . U . . .
H9A H 0.6170 -0.0601 0.1444 0.074 Uiso 1 1 calc R U . . .
H9B H 0.4746 0.0027 0.1632 0.074 Uiso 1 1 calc R U . . .
H9C H 0.4368 -0.0829 0.1208 0.074 Uiso 1 1 calc R U . . .
C24 C 0.9761(6) 0.3628(4) 0.0432(2) 0.0354(12) Uani 1 1 d . U . . .
H24A H 1.0917 0.3567 0.0520 0.053 Uiso 1 1 calc R U . . .
H24B H 0.9420 0.3266 0.0103 0.053 Uiso 1 1 calc R U . . .
H24C H 0.9481 0.4311 0.0377 0.053 Uiso 1 1 calc R U . . .
C8 C 0.2365(7) 0.0923(5) 0.0655(3) 0.0561(18) Uani 1 1 d . U . . .
H8A H 0.1843 0.1402 0.0406 0.084 Uiso 1 1 calc R U . . .
H8B H 0.1924 0.0281 0.0563 0.084 Uiso 1 1 calc DR U . . .
H8C H 0.2182 0.1087 0.1022 0.084 Uiso 1 1 calc R U . . .
F4 F 0.5139(9) 0.2473(4) 0.3316(2) 0.130(3) Uani 1 1 d . . . . .
F3 F 0.3518(8) 0.3576(4) 0.3579(3) 0.137(3) Uani 1 1 d . . . . .
F2 F 0.4947(8) 0.2745(8) 0.4163(2) 0.164(4) Uani 1 1 d . . . . .
B1 B 0.4196(9) 0.2732(5) 0.3678(3) 0.0396(15) Uani 1 1 d . . . . .
C22 C 0.2237(10) 0.1955(9) 0.2070(3) 0.105(4) Uani 1 1 d . U . . .
H22A H 0.2226 0.1685 0.2430 0.157 Uiso 1 1 calc R U . . .
H22B H 0.1526 0.2516 0.2026 0.157 Uiso 1 1 calc R U . . .
H22C H 0.1872 0.1463 0.1802 0.157 Uiso 1 1 calc R U . . .
F1 F 0.3088(13) 0.2075(6) 0.3742(4) 0.193(5) Uani 1 1 d . . . . .
C6 C 0.7268(9) 0.1609(5) -0.0134(2) 0.0564(18) Uani 1 1 d . U . . .
H6A H 0.6670 0.2069 -0.0377 0.085 Uiso 1 1 calc R U . . .
H6B H 0.8187 0.1936 0.0062 0.085 Uiso 1 1 calc R U . . .
H6C H 0.7638 0.1073 -0.0342 0.085 Uiso 1 1 calc DR U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.956(3) . ?
Co1 C12 2.039(4) . ?
Co1 C15 2.074(4) . ?
Co1 C13 2.081(4) . ?
Co1 C14 2.084(4) . ?
Co1 C11 2.086(4) . ?
Co1 S2 2.2419(11) . ?
Co1 S1 2.2499(11) . ?
Co2 O2 1.958(3) . ?
Co2 C2 2.031(5) . ?
Co2 C1 2.075(5) . ?
Co2 C3 2.078(4) . ?
Co2 C4 2.088(4) . ?
Co2 C5 2.089(5) . ?
Co2 S2 2.2463(12) . ?
Co2 S1 2.2564(11) . ?
S1 C23 1.835(5) . ?
S2 C21 1.830(5) . ?
O1 C25 1.253(5) . ?
O3 C25 1.342(5) . ?
O3 C26 1.453(6) . ?
O2 C25 1.250(5) . ?
C13 C14 1.409(6) . ?
C13 C12 1.438(6) . ?
C13 C18 1.495(6) . ?
C14 C15 1.442(6) . ?
C14 C19 1.494(6) . ?
C3 C4 1.396(7) . ?
C3 C2 1.432(7) . ?
C3 C8 1.399(8) . ?
C15 C11 1.411(6) . ?
C15 C20 1.493(6) . ?
C23 C24 1.519(7) . ?
C5 C1 1.385(7) . ?
C5 C4 1.413(7) . ?
C5 C10 1.500(7) . ?
C17 C12 1.499(6) . ?
C16 C11 1.488(6) . ?
C12 C11 1.431(6) . ?
C2 C1 1.438(7) . ?
C2 C7 1.483(7) . ?
C4 C9 1.503(7) . ?
C21 C22 1.442(8) . ?
C1 C6 1.404(8) . ?
F4 B1 1.327(8) . ?
F3 B1 1.312(8) . ?
F2 B1 1.306(9) . ?
B1 F1 1.328(10) . ?

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 C12 155.99(15) . . ?
O1 Co1 C15 91.69(15) . . ?
C12 Co1 C15 68.08(17) . . ?
O1 Co1 C13 120.50(15) . . ?
C12 Co1 C13 40.83(17) . . ?
C15 Co1 C13 67.65(17) . . ?
O1 Co1 C14 88.54(14) . . ?
C12 Co1 C14 67.75(17) . . ?
C15 Co1 C14 40.58(16) . . ?
C13 Co1 C14 39.54(16) . . ?
O1 Co1 C11 127.32(15) . . ?
C12 Co1 C11 40.59(17) . . ?
C15 Co1 C11 39.65(17) . . ?
C13 Co1 C11 67.59(17) . . ?
C14 Co1 C11 67.08(17) . . ?
O1 Co1 S2 93.87(9) . . ?
C12 Co1 S2 106.12(13) . . ?
C15 Co1 S2 114.90(12) . . ?
C13 Co1 S2 145.63(12) . . ?
C14 Co1 S2 155.47(12) . . ?
C11 Co1 S2 92.55(12) . . ?
O1 Co1 S1 93.94(9) . . ?
C12 Co1 S1 101.59(13) . . ?
C15 Co1 S1 161.28(12) . . ?
C13 Co1 S1 94.20(12) . . ?
C14 Co1 S1 121.69(12) . . ?
C11 Co1 S1 138.73(13) . . ?
S2 Co1 S1 82.53(4) . . ?
O2 Co2 C2 157.31(16) . . ?
O2 Co2 C1 121.01(18) . . ?
C2 Co2 C1 41.0(2) . . ?
O2 Co2 C3 128.15(17) . . ?
C2 Co2 C3 40.8(2) . . ?
C1 Co2 C3 67.19(19) . . ?
O2 Co2 C4 93.49(16) . . ?
C2 Co2 C4 67.48(18) . . ?
C1 Co2 C4 66.13(19) . . ?
C3 Co2 C4 39.16(19) . . ?
O2 Co2 C5 90.03(16) . . ?
C2 Co2 C5 67.49(19) . . ?
C1 Co2 C5 38.8(2) . . ?
C3 Co2 C5 66.36(19) . . ?
C4 Co2 C5 39.5(2) . . ?
O2 Co2 S2 94.00(9) . . ?
C2 Co2 S2 105.36(15) . . ?
C1 Co2 S2 144.97(16) . . ?
C3 Co2 S2 93.00(14) . . ?
C4 Co2 S2 116.56(14) . . ?
C5 Co2 S2 156.04(14) . . ?
O2 Co2 S1 94.42(9) . . ?
C2 Co2 S1 99.71(14) . . ?
C1 Co2 S1 93.15(14) . . ?
C3 Co2 S1 137.43(15) . . ?
C4 Co2 S1 158.96(14) . . ?
C5 Co2 S1 120.97(15) . . ?
S2 Co2 S1 82.29(4) . . ?
C23 S1 Co1 107.51(15) . . ?
C23 S1 Co2 106.79(16) . . ?
Co1 S1 Co2 90.28(4) . . ?
C21 S2 Co1 105.98(16) . . ?
C21 S2 Co2 108.17(17) . . ?
Co1 S2 Co2 90.75(4) . . ?
C25 O1 Co1 129.7(3) . . ?
C25 O3 C26 117.5(3) . . ?
C25 O2 Co2 129.1(3) . . ?
C14 C13 C12 107.7(4) . . ?
C14 C13 C18 125.4(4) . . ?
C12 C13 C18 126.8(4) . . ?
C14 C13 Co1 70.4(2) . . ?
C12 C13 Co1 68.0(2) . . ?
C18 C13 Co1 129.3(3) . . ?
C13 C14 C15 108.4(4) . . ?
C13 C14 C19 125.7(4) . . ?
C15 C14 C19 125.9(4) . . ?
C13 C14 Co1 70.1(2) . . ?
C15 C14 Co1 69.3(2) . . ?
C19 C14 Co1 126.0(3) . . ?
O2 C25 O1 128.8(4) . . ?
O2 C25 O3 113.6(4) . . ?
O1 C25 O3 117.6(4) . . ?
C4 C3 C2 108.0(4) . . ?
C4 C3 C8 132.3(6) . . ?
C2 C3 C8 119.6(5) . . ?
C4 C3 Co2 70.8(3) . . ?
C2 C3 Co2 67.8(3) . . ?
C8 C3 Co2 129.9(4) . . ?
C11 C15 C14 107.7(4) . . ?
C11 C15 C20 127.6(4) . . ?
C14 C15 C20 124.7(4) . . ?
C11 C15 Co1 70.6(2) . . ?
C14 C15 Co1 70.1(2) . . ?
C20 C15 Co1 125.6(3) . . ?
C24 C23 S1 112.3(3) . . ?
C1 C5 C4 108.6(4) . . ?
C1 C5 C10 128.0(5) . . ?
C4 C5 C10 123.4(5) . . ?
C1 C5 Co2 70.1(3) . . ?
C4 C5 Co2 70.2(3) . . ?
C10 C5 Co2 125.1(3) . . ?
C11 C12 C13 107.7(4) . . ?
C11 C12 C17 125.2(4) . . ?
C13 C12 C17 126.7(4) . . ?
C11 C12 Co1 71.5(2) . . ?
C13 C12 Co1 71.1(2) . . ?
C17 C12 Co1 128.0(3) . . ?
C3 C2 C1 106.4(4) . . ?
C3 C2 C7 128.2(5) . . ?
C1 C2 C7 125.3(5) . . ?
C3 C2 Co2 71.4(3) . . ?
C1 C2 Co2 71.2(3) . . ?
C7 C2 Co2 125.6(4) . . ?
C3 C4 C5 108.5(4) . . ?
C3 C4 C9 125.2(5) . . ?
C5 C4 C9 126.2(5) . . ?
C3 C4 Co2 70.0(3) . . ?
C5 C4 Co2 70.2(3) . . ?
C9 C4 Co2 126.6(3) . . ?
C22 C21 S2 114.6(4) . . ?
C5 C1 C2 108.4(4) . . ?
C5 C1 C6 128.1(6) . . ?
C2 C1 C6 123.5(6) . . ?
C5 C1 Co2 71.1(3) . . ?
C2 C1 Co2 67.8(3) . . ?
C6 C1 Co2 128.6(4) . . ?
C15 C11 C12 108.2(4) . . ?
C15 C11 C16 127.1(4) . . ?
C12 C11 C16 124.7(4) . . ?
C15 C11 Co1 69.7(2) . . ?
C12 C11 Co1 68.0(2) . . ?
C16 C11 Co1 130.2(3) . . ?
F2 B1 F3 108.5(7) . . ?
F2 B1 F4 112.2(7) . . ?
F3 B1 F4 113.3(6) . . ?
F2 B1 F1 99.8(8) . . ?
F3 B1 F1 109.5(8) . . ?
F4 B1 F1 112.8(7) . . ?

_refine_diff_density_max         1.369
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.115



####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1904419'
loop_
_audit_author_name
_audit_author_address
'jianzhe li'
;Dalian University of Technology
China
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H50 Co2 F6 N O2 P S2'
_chemical_formula_weight         771.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.2675(9)
_cell_length_b                   11.2385(5)
_cell_length_c                   15.4741(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.8430(10)
_cell_angle_gamma                90
_cell_volume                     3407.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9836
_cell_measurement_theta_min      2.7234
_cell_measurement_theta_max      27.5257

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   0.6506
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    1.204
_shelx_estimated_absorpt_T_min   0.692
_shelx_estimated_absorpt_T_max   0.769
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21048
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.723
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2996
_reflns_number_gt                2864
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0725P)²+14.4610P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2996
_refine_ls_number_parameters     197
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1210
_refine_ls_wR_factor_gt          0.1195
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 0.92564(2) 0.76444(3) 0.68354(2) 0.01668(16) Uani 1 1 d . . . . .
S1 S 1.03062(3) 0.80972(7) 0.67186(5) 0.0219(2) Uani 1 1 d . . . . .
P1 P 1.2500 0.7500 0.5000 0.0337(3) Uani 1 2 d S . P . .
O1 O 0.94644(10) 0.59672(18) 0.70329(14) 0.0227(4) Uani 1 1 d . . . . .
C4 C 0.84745(15) 0.7379(3) 0.5665(2) 0.0232(6) Uani 1 1 d . . . . .
C5 C 0.82052(15) 0.7361(3) 0.6441(2) 0.0257(7) Uani 1 1 d . . . . .
N1 N 1.0000 0.4256(3) 0.7500 0.0257(8) Uani 1 2 d S T P . .
C13 C 1.0000 0.5461(4) 0.7500 0.0207(8) Uani 1 2 d S T P . .
F3 F 1.25249(15) 0.8147(3) 0.40953(18) 0.0699(8) Uani 1 1 d . . . . .
C3 C 0.87745(15) 0.8510(3) 0.5628(2) 0.0264(7) Uani 1 1 d . . . . .
C2 C 0.87312(16) 0.9168(3) 0.6404(2) 0.0297(7) Uani 1 1 d . . . . .
C9 C 0.84015(18) 0.6375(3) 0.5013(2) 0.0337(8) Uani 1 1 d . . . . .
H9A H 0.8172 0.5705 0.5218 0.051 Uiso 1 1 calc R U . . .
H9B H 0.8130 0.6639 0.4425 0.051 Uiso 1 1 calc R U . . .
H9C H 0.8854 0.6124 0.4967 0.051 Uiso 1 1 calc R U . . .
C1 C 0.83403(15) 0.8475(3) 0.6871(2) 0.0302(7) Uani 1 1 d . . . . .
C14 C 0.93931(17) 0.3593(3) 0.7068(2) 0.0301(7) Uani 1 1 d . . . . .
H14A H 0.9529 0.2836 0.6835 0.036 Uiso 1 1 calc R U . . .
H14B H 0.9125 0.4057 0.6553 0.036 Uiso 1 1 calc R U . . .
C10 C 0.78352(17) 0.6334(4) 0.6714(3) 0.0388(8) Uani 1 1 d . . . . .
H10A H 0.7816 0.5675 0.6294 0.058 Uiso 1 1 calc R U . . .
H10B H 0.8077 0.6075 0.7317 0.058 Uiso 1 1 calc R U . . .
H10C H 0.7370 0.6578 0.6711 0.058 Uiso 1 1 calc R U . . .
C8 C 0.90571(19) 0.9002(4) 0.4903(2) 0.0408(9) Uani 1 1 d . . . . .
H8A H 0.9231 0.9808 0.5064 0.061 Uiso 1 1 calc R U . . .
H8B H 0.9430 0.8493 0.4824 0.061 Uiso 1 1 calc R U . . .
H8C H 0.8696 0.9030 0.4343 0.061 Uiso 1 1 calc R U . . .
F2 F 1.1783(2) 0.7034(5) 0.4535(3) 0.144(2) Uani 1 1 d . . . . .
C11 C 1.06485(18) 0.6927(4) 0.6125(2) 0.0381(8) Uani 1 1 d . . . . .
H11A H 1.1139 0.7087 0.6191 0.046 Uiso 1 1 calc R U . . .
H11B H 1.0613 0.6155 0.6418 0.046 Uiso 1 1 calc R U . . .
C15 C 0.8949(2) 0.3321(4) 0.7692(3) 0.0423(9) Uani 1 1 d . . . . .
H15A H 0.8546 0.2873 0.7369 0.063 Uiso 1 1 calc R U . . .
H15B H 0.9208 0.2847 0.8197 0.063 Uiso 1 1 calc R U . . .
H15C H 0.8804 0.4067 0.7915 0.063 Uiso 1 1 calc R U . . .
C7 C 0.8998(2) 1.0400(3) 0.6635(3) 0.0485(11) Uani 1 1 d . . . . .
H7A H 0.8904 1.0646 0.7199 0.073 Uiso 1 1 calc R U . . .
H7B H 0.9492 1.0411 0.6699 0.073 Uiso 1 1 calc R U . . .
H7C H 0.8774 1.0949 0.6159 0.073 Uiso 1 1 calc R U . . .
C6 C 0.80867(19) 0.8902(4) 0.7638(3) 0.0501(11) Uani 1 1 d . . . . .
H6A H 0.8259 0.9708 0.7803 0.075 Uiso 1 1 calc R U . . .
H6B H 0.7587 0.8912 0.7467 0.075 Uiso 1 1 calc R U . . .
H6C H 0.8248 0.8368 0.8149 0.075 Uiso 1 1 calc R U . . .
F1 F 1.2849(3) 0.6377(4) 0.4730(3) 0.131(2) Uani 1 1 d . . . . .
C12 C 1.0310(3) 0.6813(6) 0.5168(3) 0.082(2) Uani 1 1 d . . . . .
H12A H 1.0526 0.6172 0.4909 0.123 Uiso 1 1 calc R U . . .
H12B H 0.9826 0.6630 0.5092 0.123 Uiso 1 1 calc R U . . .
H12C H 1.0353 0.7563 0.4863 0.123 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.939(2) . ?
Co1 C2 2.036(3) . ?
Co1 C5 2.085(3) . ?
Co1 C1 2.091(3) . ?
Co1 C4 2.100(3) . ?
Co1 C3 2.111(3) . ?
Co1 S1 2.2397(8) . ?
Co1 S1 2.2439(8) 2_756 ?
S1 C11 1.839(4) . ?
S1 Co1 2.2439(8) 2_756 ?
P1 F2 1.539(3) 7_766 ?
P1 F2 1.539(3) . ?
P1 F1 1.556(3) . ?
P1 F1 1.556(3) 7_766 ?
P1 F3 1.590(3) . ?
P1 F3 1.590(3) 7_766 ?
O1 C13 1.274(3) . ?
C4 C3 1.416(4) . ?
C4 C5 1.441(5) . ?
C4 C9 1.496(4) . ?
C5 C1 1.410(5) . ?
C5 C10 1.495(5) . ?
N1 C13 1.354(5) . ?
N1 C14 1.447(4) . ?
N1 C14 1.447(4) 2_756 ?
C13 O1 1.274(3) 2_756 ?
C3 C2 1.432(5) . ?
C3 C8 1.491(5) . ?
C2 C1 1.431(5) . ?
C2 C7 1.496(5) . ?
C1 C6 1.488(5) . ?
C14 C15 1.510(5) . ?
C11 C12 1.470(6) . ?

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 C2 160.66(11) . . ?
O1 Co1 C5 93.57(11) . . ?
C2 Co1 C5 67.86(13) . . ?
O1 Co1 C1 126.04(12) . . ?
C2 Co1 C1 40.56(14) . . ?
C5 Co1 C1 39.48(13) . . ?
O1 Co1 C4 94.80(10) . . ?
C2 Co1 C4 67.72(12) . . ?
C5 Co1 C4 40.28(13) . . ?
C1 Co1 C4 66.85(13) . . ?
O1 Co1 C3 128.32(11) . . ?
C2 Co1 C3 40.36(13) . . ?
C5 Co1 C3 66.73(13) . . ?
C1 Co1 C3 66.73(13) . . ?
C4 Co1 C3 39.29(12) . . ?
O1 Co1 S1 93.49(7) . . ?
C2 Co1 S1 102.14(10) . . ?
C5 Co1 S1 158.73(10) . . ?
C1 Co1 S1 140.26(11) . . ?
C4 Co1 S1 119.04(9) . . ?
C3 Co1 S1 93.31(9) . . ?
O1 Co1 S1 92.80(7) . 2_756 ?
C2 Co1 S1 100.13(10) . 2_756 ?
C5 Co1 S1 116.06(10) . 2_756 ?
C1 Co1 S1 89.96(9) . 2_756 ?
C4 Co1 S1 155.53(9) . 2_756 ?
C3 Co1 S1 138.87(9) . 2_756 ?
S1 Co1 S1 83.58(3) . 2_756 ?
C11 S1 Co1 111.44(13) . . ?
C11 S1 Co1 103.46(12) . 2_756 ?
Co1 S1 Co1 90.50(3) . 2_756 ?
F2 P1 F2 180.00(18) 7_766 . ?
F2 P1 F1 87.8(3) 7_766 . ?
F2 P1 F1 92.2(3) . . ?
F2 P1 F1 92.2(3) 7_766 7_766 ?
F2 P1 F1 87.8(3) . 7_766 ?
F1 P1 F1 180.0 . 7_766 ?
F2 P1 F3 91.0(2) 7_766 . ?
F2 P1 F3 89.0(2) . . ?
F1 P1 F3 90.89(18) . . ?
F1 P1 F3 89.11(18) 7_766 . ?
F2 P1 F3 89.0(2) 7_766 7_766 ?
F2 P1 F3 91.0(2) . 7_766 ?
F1 P1 F3 89.11(18) . 7_766 ?
F1 P1 F3 90.89(18) 7_766 7_766 ?
F3 P1 F3 180.0 . 7_766 ?
C13 O1 Co1 130.0(2) . . ?
C3 C4 C5 107.7(3) . . ?
C3 C4 C9 128.2(3) . . ?
C5 C4 C9 124.0(3) . . ?
C3 C4 Co1 70.77(17) . . ?
C5 C4 Co1 69.30(18) . . ?
C9 C4 Co1 127.7(2) . . ?
C1 C5 C4 108.1(3) . . ?
C1 C5 C10 127.1(3) . . ?
C4 C5 C10 124.8(3) . . ?
C1 C5 Co1 70.51(17) . . ?
C4 C5 Co1 70.42(17) . . ?
C10 C5 Co1 125.7(2) . . ?
C13 N1 C14 120.99(18) . . ?
C13 N1 C14 120.99(18) . 2_756 ?
C14 N1 C14 118.0(4) . 2_756 ?
O1 C13 O1 126.9(4) . 2_756 ?
O1 C13 N1 116.54(19) . . ?
O1 C13 N1 116.54(18) 2_756 . ?
C4 C3 C2 108.1(3) . . ?
C4 C3 C8 128.0(3) . . ?
C2 C3 C8 123.9(3) . . ?
C4 C3 Co1 69.94(17) . . ?
C2 C3 Co1 67.01(17) . . ?
C8 C3 Co1 131.1(2) . . ?
C3 C2 C1 107.6(3) . . ?
C3 C2 C7 125.6(3) . . ?
C1 C2 C7 126.6(3) . . ?
C3 C2 Co1 72.62(18) . . ?
C1 C2 Co1 71.80(18) . . ?
C7 C2 Co1 125.0(2) . . ?
C5 C1 C2 108.1(3) . . ?
C5 C1 C6 126.7(4) . . ?
C2 C1 C6 125.1(3) . . ?
C5 C1 Co1 70.02(17) . . ?
C2 C1 Co1 67.64(17) . . ?
C6 C1 Co1 130.9(2) . . ?
N1 C14 C15 112.6(3) . . ?
C12 C11 S1 115.3(3) . . ?

_refine_diff_density_max         1.087
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.088



####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1904422'
loop_
_audit_author_name
_audit_author_address
'jianzhe li'
;Dalian University of Technology
China
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H40 Co2 O3 S2'
_chemical_formula_weight         570.55

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.7475(6)
_cell_length_b                   12.8019(4)
_cell_length_c                   10.6678(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.1660(10)
_cell_angle_gamma                90
_cell_volume                     2556.40(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9025
_cell_measurement_theta_min      3.6326
_cell_measurement_theta_max      27.5121

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   0.6932
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    1.486
_shelx_estimated_absorpt_T_min   0.681
_shelx_estimated_absorpt_T_max   0.746
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24564
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.757
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_full        24.993
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2253
_reflns_number_gt                2112
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0542P)²+8.1752P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2253
_refine_ls_number_parameters     146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0957
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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 0.57321(2) 0.22973(2) 0.33022(3) 0.01497(15) Uani 1 1 d . . . . .
S1 S 0.46074(3) 0.26990(5) 0.36827(6) 0.01736(18) Uani 1 1 d . . . . .
O2 O 0.5000 -0.06345(19) 0.2500 0.0242(6) Uani 1 2 d S T P . .
O1 O 0.55419(9) 0.08397(13) 0.30441(16) 0.0186(4) Uani 1 1 d . . . . .
C13 C 0.5000 0.0336(3) 0.2500 0.0170(7) Uani 1 2 d S T P . .
C4 C 0.64717(14) 0.1923(2) 0.4775(3) 0.0250(6) Uani 1 1 d . . . . .
C1 C 0.62346(15) 0.3594(2) 0.4079(3) 0.0243(6) Uani 1 1 d . . . . .
C2 C 0.66928(14) 0.3116(2) 0.3225(3) 0.0244(6) Uani 1 1 d . . . . .
C11 C 0.43165(15) 0.1649(2) 0.4704(3) 0.0267(6) Uani 1 1 d . . . . .
H11A H 0.4147 0.1053 0.4175 0.032 Uiso 1 1 calc R U . . .
H11B H 0.4732 0.1406 0.5240 0.032 Uiso 1 1 calc R U . . .
C3 C 0.68256(14) 0.2078(2) 0.3635(3) 0.0256(6) Uani 1 1 d . . . . .
C12 C 0.37315(19) 0.1969(3) 0.5530(3) 0.0428(8) Uani 1 1 d . . . . .
H12A H 0.3601 0.1375 0.6050 0.064 Uiso 1 1 calc R U . . .
H12B H 0.3898 0.2548 0.6072 0.064 Uiso 1 1 calc R U . . .
H12C H 0.3313 0.2194 0.5007 0.064 Uiso 1 1 calc R U . . .
C7 C 0.69846(19) 0.3650(3) 0.2110(3) 0.0441(9) Uani 1 1 d . . . . .
H7A H 0.6802 0.4367 0.2054 0.066 Uiso 1 1 calc R U . . .
H7B H 0.7507 0.3663 0.2203 0.066 Uiso 1 1 calc R U . . .
H7C H 0.6834 0.3268 0.1344 0.066 Uiso 1 1 calc R U . . .
C8 C 0.72533(17) 0.1268(3) 0.3005(4) 0.0457(9) Uani 1 1 d . . . . .
H8A H 0.7256 0.0621 0.3496 0.069 Uiso 1 1 calc R U . . .
H8B H 0.7040 0.1134 0.2160 0.069 Uiso 1 1 calc R U . . .
H8C H 0.7745 0.1517 0.2945 0.069 Uiso 1 1 calc R U . . .
C9 C 0.64636(19) 0.0916(2) 0.5482(3) 0.0434(9) Uani 1 1 d . . . . .
H9A H 0.6760 0.0401 0.5072 0.065 Uiso 1 1 calc R U . . .
H9B H 0.6654 0.1029 0.6346 0.065 Uiso 1 1 calc R U . . .
H9C H 0.5972 0.0657 0.5492 0.065 Uiso 1 1 calc R U . . .
C6 C 0.5972(2) 0.4699(2) 0.4019(3) 0.0432(8) Uani 1 1 d . . . . .
H6A H 0.5665 0.4829 0.4717 0.065 Uiso 1 1 calc R U . . .
H6B H 0.6380 0.5177 0.4079 0.065 Uiso 1 1 calc R U . . .
H6C H 0.5698 0.4813 0.3221 0.065 Uiso 1 1 calc R U . . .
C5 C 0.61139(15) 0.2855(2) 0.5061(3) 0.0239(6) Uani 1 1 d . . . . .
C10 C 0.57020(18) 0.3055(3) 0.6199(3) 0.0411(8) Uani 1 1 d . . . . .
H10A H 0.5508 0.3766 0.6163 0.062 Uiso 1 1 calc R U . . .
H10B H 0.5309 0.2553 0.6226 0.062 Uiso 1 1 calc R U . . .
H10C H 0.6019 0.2978 0.6955 0.062 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.9167(17) . ?
Co1 C1 2.060(3) . ?
Co1 C3 2.080(3) . ?
Co1 C4 2.093(3) . ?
Co1 C2 2.090(3) . ?
Co1 C5 2.096(3) . ?
Co1 S1 2.2293(7) . ?
Co1 S1 2.2369(7) 2_655 ?
S1 C11 1.832(3) . ?
S1 Co1 2.2370(7) 2_655 ?
O2 C13 1.243(4) . ?
O1 C13 1.311(2) . ?
C13 O1 1.311(2) 2_655 ?
C4 C5 1.410(4) . ?
C4 C3 1.431(4) . ?
C4 C9 1.494(4) . ?
C1 C2 1.424(4) . ?
C1 C5 1.439(4) . ?
C1 C6 1.498(4) . ?
C2 C3 1.417(4) . ?
C2 C7 1.501(4) . ?
C11 C12 1.502(4) . ?
C3 C8 1.494(4) . ?
C5 C10 1.497(4) . ?

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 C1 156.87(9) . . ?
O1 Co1 C3 93.84(9) . . ?
C1 Co1 C3 67.40(11) . . ?
O1 Co1 C4 89.74(9) . . ?
C1 Co1 C4 67.23(11) . . ?
C3 Co1 C4 40.11(11) . . ?
O1 Co1 C2 129.55(10) . . ?
C1 Co1 C2 40.13(11) . . ?
C3 Co1 C2 39.73(11) . . ?
C4 Co1 C2 66.89(11) . . ?
O1 Co1 C5 120.79(9) . . ?
C1 Co1 C5 40.48(11) . . ?
C3 Co1 C5 66.96(11) . . ?
C4 Co1 C5 39.34(11) . . ?
C2 Co1 C5 67.15(11) . . ?
O1 Co1 S1 94.61(5) . . ?
C1 Co1 S1 99.03(8) . . ?
C3 Co1 S1 158.94(8) . . ?
C4 Co1 S1 120.67(8) . . ?
C2 Co1 S1 135.83(8) . . ?
C5 Co1 S1 92.18(8) . . ?
O1 Co1 S1 92.69(6) . 2_655 ?
C1 Co1 S1 107.18(8) . 2_655 ?
C3 Co1 S1 114.75(9) . 2_655 ?
C4 Co1 S1 154.86(8) . 2_655 ?
C2 Co1 S1 92.76(8) . 2_655 ?
C5 Co1 S1 146.52(8) . 2_655 ?
S1 Co1 S1 84.08(3) . 2_655 ?
C11 S1 Co1 104.75(9) . . ?
C11 S1 Co1 108.40(10) . 2_655 ?
Co1 S1 Co1 89.83(2) . 2_655 ?
C13 O1 Co1 132.50(17) . . ?
O2 C13 O1 119.44(15) . 2_655 ?
O2 C13 O1 119.44(15) . . ?
O1 C13 O1 121.1(3) 2_655 . ?
C5 C4 C3 108.3(2) . . ?
C5 C4 C9 127.1(3) . . ?
C3 C4 C9 124.5(3) . . ?
C5 C4 Co1 70.45(15) . . ?
C3 C4 Co1 69.45(15) . . ?
C9 C4 Co1 123.46(19) . . ?
C2 C1 C5 107.9(2) . . ?
C2 C1 C6 125.9(3) . . ?
C5 C1 C6 126.0(3) . . ?
C2 C1 Co1 71.04(15) . . ?
C5 C1 Co1 71.10(15) . . ?
C6 C1 Co1 127.0(2) . . ?
C3 C2 C1 107.9(2) . . ?
C3 C2 C7 127.3(3) . . ?
C1 C2 C7 124.8(3) . . ?
C3 C2 Co1 69.77(15) . . ?
C1 C2 Co1 68.82(15) . . ?
C7 C2 Co1 127.7(2) . . ?
C12 C11 S1 113.5(2) . . ?
C2 C3 C4 108.1(2) . . ?
C2 C3 C8 127.0(3) . . ?
C4 C3 C8 124.9(3) . . ?
C2 C3 Co1 70.50(15) . . ?
C4 C3 Co1 70.43(15) . . ?
C8 C3 Co1 124.4(2) . . ?
C4 C5 C1 107.7(2) . . ?
C4 C5 C10 126.4(3) . . ?
C1 C5 C10 126.0(3) . . ?
C4 C5 Co1 70.21(15) . . ?
C1 C5 Co1 68.42(14) . . ?
C10 C5 Co1 128.2(2) . . ?

_refine_diff_density_max         0.499
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.077



####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1904418'
loop_
_audit_author_name
_audit_author_address
'Li Jianzhe'
;Dalian University of Technology
China
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H43 Co2 F6 O3 P S2'
_chemical_formula_weight         730.55

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.5889(4)
_cell_length_b                   14.0677(7)
_cell_length_c                   25.9890(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.0250(10)
_cell_angle_gamma                90
_cell_volume                     3109.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    243(2)
_cell_measurement_reflns_used    7606
_cell_measurement_theta_min      2.3947
_cell_measurement_theta_max      27.2637

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   0.6658
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.316
_shelx_estimated_absorpt_T_min   0.710
_shelx_estimated_absorpt_T_max   0.779
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      243(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31638
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_av_R_equivalents  0.1048
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.395
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5478
_reflns_number_gt                3941
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0687P)²+3.9572P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5478
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1441
_refine_ls_wR_factor_gt          0.1328
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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 0.05279(8) 0.81616(5) 0.09866(3) 0.0217(2) Uani 1 1 d . . . . .
Co2 Co 0.08691(8) 0.61105(5) 0.15054(3) 0.0214(2) Uani 1 1 d . . . . .
S1 S 0.25411(15) 0.72711(9) 0.13573(5) 0.0257(3) Uani 1 1 d . . . . .
S2 S -0.05950(16) 0.67313(9) 0.08028(5) 0.0258(3) Uani 1 1 d . . . . .
P1 P 0.53364(19) 0.23085(11) 0.12774(6) 0.0380(4) Uani 1 1 d . . . . .
O2 O -0.0147(4) 0.6869(2) 0.20001(13) 0.0280(9) Uani 1 1 d . . . . .
O1 O -0.0374(4) 0.8331(2) 0.16379(13) 0.0295(9) Uani 1 1 d . . . . .
O3 O -0.1124(5) 0.8097(3) 0.23882(14) 0.0382(10) Uani 1 1 d . . . . .
C1 C -0.0538(8) 0.8756(4) 0.0298(2) 0.0401(16) Uani 1 1 d . . . . .
C2 C -0.0590(7) 0.9412(4) 0.0696(2) 0.0327(14) Uani 1 1 d . . . . .
C3 C 0.0983(7) 0.9603(4) 0.0916(2) 0.0342(14) Uani 1 1 d . . . . .
C4 C 0.2005(7) 0.9089(4) 0.0651(2) 0.0355(14) Uani 1 1 d . . . . .
C5 C 0.1047(9) 0.8526(4) 0.0270(2) 0.0427(17) Uani 1 1 d . . . . .
C6 C -0.1947(11) 0.8413(6) -0.0059(3) 0.092(3) Uani 1 1 d . . . . .
H6A H -0.1617 0.7960 -0.0304 0.138 Uiso 1 1 calc R U . . .
H6B H -0.2675 0.8108 0.0143 0.138 Uiso 1 1 calc R U . . .
H6C H -0.2460 0.8948 -0.0247 0.138 Uiso 1 1 calc R U . . .
C7 C -0.2033(8) 0.9827(6) 0.0877(3) 0.073(2) Uani 1 1 d . . . . .
H7A H -0.1723 1.0266 0.1161 0.110 Uiso 1 1 calc R U . . .
H7B H -0.2645 1.0164 0.0591 0.110 Uiso 1 1 calc R U . . .
H7C H -0.2664 0.9321 0.0995 0.110 Uiso 1 1 calc R U . . .
C8 C 0.1447(10) 1.0287(5) 0.1359(3) 0.069(2) Uani 1 1 d . . . . .
H8A H 0.0509 1.0549 0.1474 0.104 Uiso 1 1 calc R U . . .
H8B H 0.2060 0.9954 0.1645 0.104 Uiso 1 1 calc R U . . .
H8C H 0.2071 1.0798 0.1243 0.104 Uiso 1 1 calc R U . . .
C9 C 0.3746(8) 0.9150(6) 0.0714(4) 0.084(3) Uani 1 1 d . . . . .
H9A H 0.4144 0.8708 0.0477 0.126 Uiso 1 1 calc R U . . .
H9B H 0.4057 0.9791 0.0636 0.126 Uiso 1 1 calc R U . . .
H9C H 0.4174 0.8990 0.1069 0.126 Uiso 1 1 calc R U . . .
C10 C 0.1616(12) 0.7848(5) -0.0103(3) 0.092(3) Uani 1 1 d . . . . .
H10A H 0.2755 0.7818 -0.0040 0.138 Uiso 1 1 calc R U . . .
H10B H 0.1185 0.7222 -0.0055 0.138 Uiso 1 1 calc R U . . .
H10C H 0.1278 0.8062 -0.0455 0.138 Uiso 1 1 calc R U . . .
C11 C 0.2682(6) 0.5141(4) 0.1711(2) 0.0329(14) Uani 1 1 d . . . . .
C12 C 0.1627(6) 0.5140(4) 0.2084(2) 0.0271(12) Uani 1 1 d . . . . .
C13 C 0.0129(6) 0.4876(3) 0.1835(2) 0.0252(12) Uani 1 1 d . . . . .
C14 C 0.0224(7) 0.4720(4) 0.1305(2) 0.0309(13) Uani 1 1 d . . . . .
C15 C 0.1787(7) 0.4917(4) 0.1221(2) 0.0341(14) Uani 1 1 d . . . . .
C16 C 0.4405(7) 0.5313(5) 0.1818(3) 0.062(2) Uani 1 1 d . . . . .
H16A H 0.4853 0.5274 0.1496 0.093 Uiso 1 1 calc R U . . .
H16B H 0.4598 0.5941 0.1968 0.093 Uiso 1 1 calc R U . . .
H16C H 0.4888 0.4838 0.2059 0.093 Uiso 1 1 calc R U . . .
C17 C 0.2041(7) 0.5358(4) 0.2653(2) 0.0452(16) Uani 1 1 d . . . . .
H17A H 0.3146 0.5522 0.2727 0.068 Uiso 1 1 calc R U . . .
H17B H 0.1410 0.5889 0.2744 0.068 Uiso 1 1 calc R U . . .
H17C H 0.1832 0.4805 0.2856 0.068 Uiso 1 1 calc R U . . .
C18 C -0.1317(7) 0.4769(4) 0.2091(3) 0.0453(16) Uani 1 1 d . . . . .
H18A H -0.2192 0.4580 0.1835 0.068 Uiso 1 1 calc R U . . .
H18B H -0.1139 0.4286 0.2360 0.068 Uiso 1 1 calc R U . . .
H18C H -0.1557 0.5370 0.2246 0.068 Uiso 1 1 calc R U . . .
C19 C -0.1088(9) 0.4352(5) 0.0911(3) 0.060(2) Uani 1 1 d . . . . .
H19A H -0.0728 0.4309 0.0574 0.090 Uiso 1 1 calc R U . . .
H19B H -0.1406 0.3728 0.1016 0.090 Uiso 1 1 calc R U . . .
H19C H -0.1977 0.4783 0.0889 0.090 Uiso 1 1 calc R U . . .
C20 C 0.2414(9) 0.4814(5) 0.0714(3) 0.067(2) Uani 1 1 d . . . . .
H20A H 0.3516 0.4992 0.0759 0.100 Uiso 1 1 calc R U . . .
H20B H 0.2305 0.4158 0.0598 0.100 Uiso 1 1 calc R U . . .
H20C H 0.1828 0.5224 0.0456 0.100 Uiso 1 1 calc R U . . .
C21 C 0.3301(7) 0.7786(4) 0.1995(2) 0.0396(15) Uani 1 1 d . . . . .
H21A H 0.2633 0.8322 0.2065 0.048 Uiso 1 1 calc R U . . .
H21B H 0.3237 0.7306 0.2265 0.048 Uiso 1 1 calc R U . . .
C22 C 0.4952(10) 0.8119(8) 0.2028(3) 0.102(4) Uani 1 1 d . . . . .
H22A H 0.5288 0.8382 0.2371 0.152 Uiso 1 1 calc R U . . .
H22B H 0.5625 0.7589 0.1968 0.152 Uiso 1 1 calc R U . . .
H22C H 0.5021 0.8605 0.1768 0.152 Uiso 1 1 calc R U . . .
C23 C -0.2639(6) 0.6810(5) 0.0941(2) 0.0404(15) Uani 1 1 d . . . . .
H23A H -0.2729 0.6452 0.1259 0.048 Uiso 1 1 calc R U . . .
H23B H -0.2883 0.7476 0.1005 0.048 Uiso 1 1 calc R U . . .
C24 C -0.3815(7) 0.6440(5) 0.0515(3) 0.0580(19) Uani 1 1 d . . . . .
H24A H -0.4860 0.6502 0.0612 0.087 Uiso 1 1 calc R U . . .
H24B H -0.3753 0.6802 0.0201 0.087 Uiso 1 1 calc R U . . .
H24C H -0.3599 0.5776 0.0454 0.087 Uiso 1 1 calc R U . . .
C25 C -0.0518(6) 0.7727(4) 0.19850(19) 0.0242(12) Uani 1 1 d . . . . .
C26 C -0.1248(8) 0.7477(5) 0.2826(2) 0.0525(18) Uani 1 1 d . . . . .
H26A H -0.1701 0.7826 0.3091 0.079 Uiso 1 1 calc R U . . .
H26B H -0.1915 0.6940 0.2712 0.079 Uiso 1 1 calc R U . . .
H26C H -0.0210 0.7251 0.2969 0.079 Uiso 1 1 calc R U . . .
F1 F 0.5576(8) 0.3078(5) 0.1693(3) 0.144(3) Uani 1 1 d . . . . .
F2 F 0.5049(6) 0.1586(5) 0.1710(3) 0.134(3) Uani 1 1 d . . . . .
F3 F 0.5122(6) 0.1524(5) 0.0858(3) 0.141(3) Uani 1 1 d . . . . .
F4 F 0.5593(6) 0.3036(4) 0.0858(2) 0.117(2) Uani 1 1 d . . . . .
F5 F 0.3506(4) 0.2507(3) 0.11729(16) 0.0700(12) Uani 1 1 d . . . . .
F6 F 0.7163(4) 0.2101(3) 0.13685(18) 0.0799(14) 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 1.972(3) . ?
Co1 C5 2.041(5) . ?
Co1 C1 2.069(5) . ?
Co1 C3 2.077(5) . ?
Co1 C4 2.093(5) . ?
Co1 C2 2.093(5) . ?
Co1 S1 2.2410(15) . ?
Co1 S2 2.2535(15) . ?
Co2 O2 1.966(3) . ?
Co2 C15 2.037(5) . ?
Co2 C12 2.067(5) . ?
Co2 C13 2.076(5) . ?
Co2 C14 2.079(5) . ?
Co2 C11 2.083(5) . ?
Co2 S1 2.2428(15) . ?
Co2 S2 2.2443(15) . ?
S1 C21 1.843(6) . ?
S2 C23 1.844(6) . ?
P1 F1 1.523(5) . ?
P1 F4 1.534(5) . ?
P1 F3 1.544(5) . ?
P1 F2 1.560(5) . ?
P1 F6 1.581(4) . ?
P1 F5 1.583(4) . ?
O2 C25 1.247(6) . ?
O1 C25 1.258(6) . ?
O3 C25 1.338(6) . ?
O3 C26 1.449(7) . ?
C1 C2 1.392(8) . ?
C1 C5 1.411(9) . ?
C1 C6 1.498(9) . ?
C2 C3 1.417(8) . ?
C2 C7 1.504(8) . ?
C3 C4 1.391(8) . ?
C3 C8 1.511(8) . ?
C4 C5 1.436(9) . ?
C4 C9 1.484(8) . ?
C5 C10 1.489(8) . ?
C11 C12 1.416(7) . ?
C11 C15 1.426(8) . ?
C11 C16 1.487(8) . ?
C12 C13 1.406(7) . ?
C12 C17 1.505(7) . ?
C13 C14 1.409(7) . ?
C13 C18 1.496(7) . ?
C14 C15 1.417(8) . ?
C14 C19 1.505(8) . ?
C15 C20 1.500(8) . ?
C21 C22 1.485(9) . ?
C23 C24 1.484(8) . ?

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 C5 156.3(2) . . ?
O1 Co1 C1 120.9(2) . . ?
C5 Co1 C1 40.2(3) . . ?
O1 Co1 C3 93.35(18) . . ?
C5 Co1 C3 66.9(2) . . ?
C1 Co1 C3 66.2(2) . . ?
O1 Co1 C4 128.0(2) . . ?
C5 Co1 C4 40.6(2) . . ?
C1 Co1 C4 67.0(2) . . ?
C3 Co1 C4 39.0(2) . . ?
O1 Co1 C2 89.55(18) . . ?
C5 Co1 C2 66.9(2) . . ?
C1 Co1 C2 39.1(2) . . ?
C3 Co1 C2 39.7(2) . . ?
C4 Co1 C2 66.4(2) . . ?
O1 Co1 S1 94.05(11) . . ?
C5 Co1 S1 106.2(2) . . ?
C1 Co1 S1 145.0(2) . . ?
C3 Co1 S1 116.11(18) . . ?
C4 Co1 S1 92.95(16) . . ?
C2 Co1 S1 155.80(17) . . ?
O1 Co1 S2 94.71(11) . . ?
C5 Co1 S2 99.92(18) . . ?
C1 Co1 S2 93.03(17) . . ?
C3 Co1 S2 158.89(17) . . ?
C4 Co1 S2 137.31(18) . . ?
C2 Co1 S2 120.84(17) . . ?
S1 Co1 S2 82.74(5) . . ?
O2 Co2 C15 156.05(18) . . ?
O2 Co2 C12 90.36(18) . . ?
C15 Co2 C12 67.7(2) . . ?
O2 Co2 C13 89.67(17) . . ?
C15 Co2 C13 67.4(2) . . ?
C12 Co2 C13 39.7(2) . . ?
O2 Co2 C14 123.15(19) . . ?
C15 Co2 C14 40.3(2) . . ?
C12 Co2 C14 66.8(2) . . ?
C13 Co2 C14 39.6(2) . . ?
O2 Co2 C11 124.9(2) . . ?
C15 Co2 C11 40.5(2) . . ?
C12 Co2 C11 39.9(2) . . ?
C13 Co2 C11 66.9(2) . . ?
C14 Co2 C11 67.1(2) . . ?
O2 Co2 S1 94.05(11) . . ?
C15 Co2 S1 104.39(17) . . ?
C12 Co2 S1 117.47(15) . . ?
C13 Co2 S1 156.97(16) . . ?
C14 Co2 S1 142.80(17) . . ?
C11 Co2 S1 92.70(15) . . ?
O2 Co2 S2 94.09(11) . . ?
C15 Co2 S2 103.13(17) . . ?
C12 Co2 S2 158.80(16) . . ?
C13 Co2 S2 119.52(15) . . ?
C14 Co2 S2 93.60(15) . . ?
C11 Co2 S2 141.00(17) . . ?
S1 Co2 S2 82.91(5) . . ?
C21 S1 Co1 108.8(2) . . ?
C21 S1 Co2 106.6(2) . . ?
Co1 S1 Co2 90.38(5) . . ?
C23 S2 Co2 107.8(2) . . ?
C23 S2 Co1 107.2(2) . . ?
Co2 S2 Co1 90.02(5) . . ?
F1 P1 F4 90.7(4) . . ?
F1 P1 F3 179.1(4) . . ?
F4 P1 F3 89.4(4) . . ?
F1 P1 F2 88.4(4) . . ?
F4 P1 F2 178.6(4) . . ?
F3 P1 F2 91.6(4) . . ?
F1 P1 F6 89.5(3) . . ?
F4 P1 F6 89.5(3) . . ?
F3 P1 F6 89.5(3) . . ?
F2 P1 F6 91.5(3) . . ?
F1 P1 F5 91.7(3) . . ?
F4 P1 F5 89.9(2) . . ?
F3 P1 F5 89.3(3) . . ?
F2 P1 F5 89.2(3) . . ?
F6 P1 F5 178.7(3) . . ?
C25 O2 Co2 129.7(3) . . ?
C25 O1 Co1 128.6(3) . . ?
C25 O3 C26 117.4(4) . . ?
C2 C1 C5 108.8(5) . . ?
C2 C1 C6 124.5(7) . . ?
C5 C1 C6 126.5(7) . . ?
C2 C1 Co1 71.4(3) . . ?
C5 C1 Co1 68.8(3) . . ?
C6 C1 Co1 128.8(4) . . ?
C1 C2 C3 107.3(5) . . ?
C1 C2 C7 127.1(6) . . ?
C3 C2 C7 125.6(6) . . ?
C1 C2 Co1 69.5(3) . . ?
C3 C2 Co1 69.5(3) . . ?
C7 C2 Co1 124.8(4) . . ?
C4 C3 C2 109.5(5) . . ?
C4 C3 C8 126.2(6) . . ?
C2 C3 C8 124.3(6) . . ?
C4 C3 Co1 71.1(3) . . ?
C2 C3 Co1 70.8(3) . . ?
C8 C3 Co1 126.0(4) . . ?
C3 C4 C5 106.8(5) . . ?
C3 C4 C9 127.7(7) . . ?
C5 C4 C9 125.3(6) . . ?
C3 C4 Co1 69.9(3) . . ?
C5 C4 Co1 67.7(3) . . ?
C9 C4 Co1 130.6(4) . . ?
C1 C5 C4 107.5(5) . . ?
C1 C5 C10 126.0(7) . . ?
C4 C5 C10 126.5(7) . . ?
C1 C5 Co1 71.0(3) . . ?
C4 C5 Co1 71.6(3) . . ?
C10 C5 Co1 124.5(4) . . ?
C12 C11 C15 107.1(5) . . ?
C12 C11 C16 125.9(6) . . ?
C15 C11 C16 127.0(6) . . ?
C12 C11 Co2 69.4(3) . . ?
C15 C11 Co2 68.0(3) . . ?
C16 C11 Co2 129.0(4) . . ?
C13 C12 C11 108.5(5) . . ?
C13 C12 C17 125.5(5) . . ?
C11 C12 C17 126.0(5) . . ?
C13 C12 Co2 70.5(3) . . ?
C11 C12 Co2 70.7(3) . . ?
C17 C12 Co2 126.0(4) . . ?
C12 C13 C14 108.4(5) . . ?
C12 C13 C18 125.9(5) . . ?
C14 C13 C18 125.7(5) . . ?
C12 C13 Co2 69.8(3) . . ?
C14 C13 Co2 70.3(3) . . ?
C18 C13 Co2 126.1(4) . . ?
C13 C14 C15 107.8(5) . . ?
C13 C14 C19 125.4(5) . . ?
C15 C14 C19 126.7(5) . . ?
C13 C14 Co2 70.1(3) . . ?
C15 C14 Co2 68.3(3) . . ?
C19 C14 Co2 130.0(4) . . ?
C14 C15 C11 108.1(5) . . ?
C14 C15 C20 125.5(6) . . ?
C11 C15 C20 126.2(6) . . ?
C14 C15 Co2 71.4(3) . . ?
C11 C15 Co2 71.5(3) . . ?
C20 C15 Co2 127.1(4) . . ?
C22 C21 S1 113.1(5) . . ?
C24 C23 S2 113.6(5) . . ?
O2 C25 O1 128.8(5) . . ?
O2 C25 O3 118.5(4) . . ?
O1 C25 O3 112.7(4) . . ?

_refine_diff_density_max         0.782
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.099



####################################################################### 
# 
# 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_1_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1904424'
loop_
_audit_author_name
_audit_author_address
'jianzhe li'
;Dalian University of Technology
China
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H40 Co2 S2'
_chemical_formula_weight         510.54

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   8.0243(7)
_cell_length_b                   15.9984(13)
_cell_length_c                   10.5134(9)
_cell_angle_alpha                90
_cell_angle_beta                 111.481(2)
_cell_angle_gamma                90
_cell_volume                     1255.92(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      2.4402
_cell_measurement_theta_max      27.3981

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             540
_exptl_transmission_factor_min   0.5050
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.495
_shelx_estimated_absorpt_T_min   0.663
_shelx_estimated_absorpt_T_max   0.754
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15786
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.440
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2300
_reflns_number_gt                2031
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0332P)²+3.9185P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2300
_refine_ls_number_parameters     165
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1338
_refine_ls_wR_factor_gt          0.1310
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_restrained_S_all      1.181
_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 0.38793(10) 0.2500 0.04693(7) 0.0312(3) Uani 1 2 d S T P A .
Co2 Co 0.51142(11) 0.2500 0.30729(8) 0.0453(4) Uani 1 2 d S T P A .
S1 S 0.2689(3) 0.30250(13) 0.1807(2) 0.0286(6) Uani 0.500(3) 1 d . U P A 1
C21 C 0.2953(15) 0.4153(6) 0.1928(11) 0.044(2) Uani 0.500(3) 1 d . U P A 1
H21A H 0.2721 0.4378 0.1033 0.052 Uiso 0.500(3) 1 d R U P A 1
H21B H 0.4172 0.4281 0.2484 0.052 Uiso 0.500(3) 1 d R U P A 1
C22 C 0.1687(17) 0.4569(8) 0.2573(12) 0.051(3) Uani 0.500(3) 1 d . U P A 1
H22A H 0.1761 0.5044 0.2638 0.077 Uiso 0.500(3) 1 d R U P A 1
H22B H 0.0339 0.4336 0.2032 0.077 Uiso 0.500(3) 1 d R U P A 1
H22C H 0.1805 0.4238 0.3499 0.077 Uiso 0.500(3) 1 d R U P A 1
S1' S 0.4049(3) 0.37034(13) 0.17129(19) 0.0283(6) Uani 0.500(3) 1 d . U P A 2
C21' C 0.1767(14) 0.3980(7) 0.1527(11) 0.043(2) Uani 0.500(3) 1 d . U P A 2
H21C H 0.1486 0.3639 0.2173 0.051 Uiso 0.500(3) 1 d R U P A 2
H21D H 0.1018 0.3785 0.0637 0.051 Uiso 0.500(3) 1 d R U P A 2
C22' C 0.1303(19) 0.4599(10) 0.162(2) 0.090(5) Uani 0.500(3) 1 d . U P A 2
H22D H 0.0051 0.4574 0.1472 0.134 Uiso 0.500(3) 1 d R U P A 2
H22E H 0.1956 0.4812 0.2516 0.134 Uiso 0.500(3) 1 d R U P A 2
H22F H 0.1479 0.4960 0.0949 0.134 Uiso 0.500(3) 1 d R U P A 2
C1 C 0.5395(6) 0.2067(3) -0.0619(4) 0.0403(11) Uani 1 1 d . . . . .
C3 C 0.3595(7) 0.3208(3) -0.1231(5) 0.0468(12) Uani 1 1 d . . . . .
C5 C 0.2488(9) 0.2500 -0.1625(6) 0.0471(18) Uani 1 2 d S T P A .
C6 C 0.7030(9) 0.1517(5) -0.0119(7) 0.085(2) Uani 1 1 d . . . . .
H6A H 0.6665 0.0935 -0.0230 0.128 Uiso 1 1 calc R U . . .
H6B H 0.7778 0.1630 -0.0644 0.128 Uiso 1 1 calc R U . . .
H6C H 0.7700 0.1630 0.0840 0.128 Uiso 1 1 calc R U . . .
C8 C 0.2953(13) 0.4083(4) -0.1571(8) 0.102(3) Uani 1 1 d . . . . .
H8A H 0.3952 0.4466 -0.1194 0.153 Uiso 1 1 calc R U . . .
H8B H 0.2438 0.4149 -0.2556 0.153 Uiso 1 1 calc R U . . .
H8C H 0.2052 0.4205 -0.1185 0.153 Uiso 1 1 calc R U . . .
C9 C 0.0491(11) 0.2500 -0.2330(10) 0.101(4) Uani 1 2 d S T P . .
H9A H 0.0195 0.2500 -0.3301 0.152 Uiso 1 2 d R U P A .
H9B H 0.0000 0.2010 -0.2072 0.152 Uiso 1 1 d R U . . .
C11 C 0.7156(6) 0.3206(3) 0.4412(4) 0.0440(12) Uani 1 1 d . . . . .
C12 C 0.7911(8) 0.2500 0.4055(6) 0.0442(17) Uani 1 2 d S T P A .
C14 C 0.5962(6) 0.2065(3) 0.5068(4) 0.0427(11) Uani 1 1 d . . . . .
C16 C 0.7688(9) 0.4089(4) 0.4302(7) 0.081(2) Uani 1 1 d . . . . .
H16A H 0.6964 0.4462 0.4614 0.121 Uiso 1 1 calc R U . . .
H16B H 0.8942 0.4164 0.4864 0.121 Uiso 1 1 calc R U . . .
H16C H 0.7503 0.4213 0.3357 0.121 Uiso 1 1 calc R U . . .
C17 C 0.9382(10) 0.2500 0.3495(8) 0.074(3) Uani 1 2 d S T P . .
H17A H 1.0525 0.2500 0.4232 0.111 Uiso 1 2 d R U P A .
H17B H 0.9277 0.2010 0.2944 0.111 Uiso 1 1 d R U . . .
C19 C 0.4960(9) 0.1527(5) 0.5723(6) 0.0755(19) Uani 1 1 d . . . . .
H19A H 0.5169 0.0942 0.5587 0.113 Uiso 1 1 calc R U . . .
H19B H 0.5377 0.1646 0.6694 0.113 Uiso 1 1 calc R U . . .
H19C H 0.3689 0.1646 0.5310 0.113 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C3 2.058(5) . ?
Co1 C3 2.058(5) 4_565 ?
Co1 C5 2.072(6) . ?
Co1 C1 2.070(4) 4_565 ?
Co1 C1 2.070(4) . ?
Co1 S1 2.140(2) . ?
Co1 S1 2.140(2) 4_565 ?
Co1 S1' 2.303(2) 4_565 ?
Co1 S1' 2.303(2) . ?
Co1 Co2 2.5472(10) . ?
Co2 C11 2.062(5) . ?
Co2 C11 2.062(5) 4_565 ?
Co2 C14 2.074(4) . ?
Co2 C14 2.074(4) 4_565 ?
Co2 C12 2.099(6) . ?
Co2 S1 2.090(2) . ?
Co2 S1 2.090(2) 4_565 ?
Co2 S1' 2.364(2) 4_565 ?
Co2 S1' 2.364(2) . ?
S1 S1 1.680(4) 4_565 ?
S1 C21 1.817(10) . ?
C21 C22 1.561(15) . ?
C21 H21A 0.9601 . ?
C21 H21B 0.9600 . ?
C22 H22A 0.7632 . ?
C22 H22B 1.0873 . ?
C22 H22C 1.0807 . ?
S1' C21' 1.823(10) . ?
C21' C22' 1.074(17) . ?
C21' H21C 0.9600 . ?
C21' H21D 0.9601 . ?
C22' H22D 0.9600 . ?
C22' H22E 0.9600 . ?
C22' H22F 0.9600 . ?
C1 C1 1.384(10) 4_565 ?
C1 C3 1.419(7) 4_565 ?
C1 C6 1.506(7) . ?
C3 C5 1.406(6) . ?
C3 C1 1.419(7) 4_565 ?
C3 C8 1.489(8) . ?
C5 C3 1.406(6) 4_565 ?
C5 C9 1.499(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C11 C12 1.397(6) . ?
C11 C14 1.437(7) 4_565 ?
C11 C16 1.492(8) . ?
C12 C11 1.397(6) 4_565 ?
C12 C17 1.499(9) . ?
C14 C14 1.393(10) 4_565 ?
C14 C11 1.437(7) 4_565 ?
C14 C19 1.506(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9599 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?

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
C3 Co1 C3 66.8(3) . 4_565 ?
C3 Co1 C5 39.80(18) . . ?
C3 Co1 C5 39.80(18) 4_565 . ?
C3 Co1 C1 40.21(19) . 4_565 ?
C3 Co1 C1 66.71(19) 4_565 4_565 ?
C5 Co1 C1 67.0(2) . 4_565 ?
C3 Co1 C1 66.71(19) . . ?
C3 Co1 C1 40.21(19) 4_565 . ?
C5 Co1 C1 67.0(2) . . ?
C1 Co1 C1 39.1(3) 4_565 . ?
C3 Co1 S1 114.88(15) . . ?
C3 Co1 S1 148.55(16) 4_565 . ?
C5 Co1 S1 120.12(18) . . ?
C1 Co1 S1 136.54(15) 4_565 . ?
C1 Co1 S1 171.22(14) . . ?
C3 Co1 S1 148.55(16) . 4_565 ?
C3 Co1 S1 114.88(15) 4_565 4_565 ?
C5 Co1 S1 120.12(18) . 4_565 ?
C1 Co1 S1 171.22(14) 4_565 4_565 ?
C1 Co1 S1 136.54(15) . 4_565 ?
S1 Co1 S1 46.22(11) . 4_565 ?
C3 Co1 S1' 156.69(16) . 4_565 ?
C3 Co1 S1' 89.86(15) 4_565 4_565 ?
C5 Co1 S1' 120.00(7) . 4_565 ?
C1 Co1 S1' 131.96(15) 4_565 4_565 ?
C1 Co1 S1' 96.30(14) . 4_565 ?
C3 Co1 S1' 89.86(15) . . ?
C3 Co1 S1' 156.69(16) 4_565 . ?
C5 Co1 S1' 120.00(7) . . ?
C1 Co1 S1' 96.30(14) 4_565 . ?
C1 Co1 S1' 131.96(15) . . ?
S1' Co1 S1' 113.43(10) 4_565 . ?
C3 Co1 Co2 144.04(15) . . ?
C3 Co1 Co2 144.04(15) 4_565 . ?
C5 Co1 Co2 171.13(19) . . ?
C1 Co1 Co2 121.18(12) 4_565 . ?
C1 Co1 Co2 121.18(12) . . ?
S1 Co1 Co2 52.07(6) . . ?
S1 Co1 Co2 52.08(6) 4_565 . ?
S1' Co1 Co2 58.07(5) 4_565 . ?
S1' Co1 Co2 58.07(5) . . ?
C11 Co2 C11 66.4(3) . 4_565 ?
C11 Co2 C14 66.98(19) . . ?
C11 Co2 C14 40.65(19) 4_565 . ?
C11 Co2 C14 40.65(19) . 4_565 ?
C11 Co2 C14 66.98(19) 4_565 4_565 ?
C14 Co2 C14 39.2(3) . 4_565 ?
C11 Co2 C12 39.22(16) . . ?
C11 Co2 C12 39.22(16) 4_565 . ?
C14 Co2 C12 66.9(2) . . ?
C14 Co2 C12 66.9(2) 4_565 . ?
C11 Co2 S1 122.44(15) . . ?
C11 Co2 S1 167.59(16) 4_565 . ?
C14 Co2 S1 131.53(14) . . ?
C14 Co2 S1 113.15(14) 4_565 . ?
C12 Co2 S1 153.11(10) . . ?
C11 Co2 S1 167.59(16) . 4_565 ?
C11 Co2 S1 122.44(15) 4_565 4_565 ?
C14 Co2 S1 113.15(14) . 4_565 ?
C14 Co2 S1 131.53(14) 4_565 4_565 ?
C12 Co2 S1 153.11(10) . 4_565 ?
S1 Co2 S1 47.40(11) . 4_565 ?
C11 Co2 S1' 151.65(16) . 4_565 ?
C11 Co2 S1' 89.31(14) 4_565 4_565 ?
C14 Co2 S1' 104.50(15) . 4_565 ?
C14 Co2 S1' 142.86(15) 4_565 4_565 ?
C12 Co2 S1' 112.47(9) . 4_565 ?
C11 Co2 S1' 89.31(14) . . ?
C11 Co2 S1' 151.65(16) 4_565 . ?
C14 Co2 S1' 142.86(15) . . ?
C14 Co2 S1' 104.50(15) 4_565 . ?
C12 Co2 S1' 112.47(9) . . ?
S1' Co2 S1' 109.09(10) 4_565 . ?
C11 Co2 Co1 129.27(13) . . ?
C11 Co2 Co1 129.27(13) 4_565 . ?
C14 Co2 Co1 160.25(14) . . ?
C14 Co2 Co1 160.26(14) 4_565 . ?
C12 Co2 Co1 116.97(17) . . ?
S1 Co2 Co1 53.88(6) . . ?
S1 Co2 Co1 53.88(6) 4_565 . ?
S1' Co2 Co1 55.79(5) 4_565 . ?
S1' Co2 Co1 55.79(5) . . ?
S1 S1 C21 173.6(4) 4_565 . ?
S1 S1 Co2 66.30(6) 4_565 . ?
C21 S1 Co2 107.3(4) . . ?
S1 S1 Co1 66.89(5) 4_565 . ?
C21 S1 Co1 111.6(3) . . ?
Co2 S1 Co1 74.04(7) . . ?
C22 C21 S1 112.1(8) . . ?
C22 C21 H21A 110.1 . . ?
S1 C21 H21A 109.1 . . ?
C22 C21 H21B 109.0 . . ?
S1 C21 H21B 108.7 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 H22A 114.9 . . ?
C21 C22 H22B 107.9 . . ?
H22A C22 H22B 114.7 . . ?
C21 C22 H22C 109.0 . . ?
H22A C22 H22C 115.4 . . ?
H22B C22 H22C 92.6 . . ?
C21' S1' Co1 107.1(3) . . ?
C21' S1' Co2 112.9(4) . . ?
Co1 S1' Co2 66.14(6) . . ?
C22' C21' S1' 125.5(12) . . ?
C22' C21' H21C 106.3 . . ?
S1' C21' H21C 105.8 . . ?
C22' C21' H21D 105.9 . . ?
S1' C21' H21D 105.7 . . ?
H21C C21' H21D 106.2 . . ?
C21' C22' H22D 108.9 . . ?
C21' C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C21' C22' H22F 110.0 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C1 C1 C3 108.1(3) 4_565 4_565 ?
C1 C1 C6 125.8(4) 4_565 . ?
C3 C1 C6 126.0(5) 4_565 . ?
C1 C1 Co1 70.47(14) 4_565 . ?
C3 C1 Co1 69.4(3) 4_565 . ?
C6 C1 Co1 128.0(3) . . ?
C5 C3 C1 108.1(4) . 4_565 ?
C5 C3 C8 124.2(6) . . ?
C1 C3 C8 127.3(6) 4_565 . ?
C5 C3 Co1 70.6(3) . . ?
C1 C3 Co1 70.4(3) 4_565 . ?
C8 C3 Co1 130.2(4) . . ?
C3 C5 C3 107.5(6) . 4_565 ?
C3 C5 C9 126.3(3) . . ?
C3 C5 C9 126.3(3) 4_565 . ?
C3 C5 Co1 69.6(3) . . ?
C3 C5 Co1 69.6(3) 4_565 . ?
C9 C5 Co1 126.0(6) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.2 . . ?
C5 C9 H9B 109.6 . . ?
H9A C9 H9B 109.5 . . ?
C12 C11 C14 108.5(5) . 4_565 ?
C12 C11 C16 125.4(5) . . ?
C14 C11 C16 125.6(5) 4_565 . ?
C12 C11 Co2 71.8(3) . . ?
C14 C11 Co2 70.1(3) 4_565 . ?
C16 C11 Co2 130.1(4) . . ?
C11 C12 C11 107.9(6) 4_565 . ?
C11 C12 C17 126.0(3) 4_565 . ?
C11 C12 C17 126.0(3) . . ?
C11 C12 Co2 69.0(3) 4_565 . ?
C11 C12 Co2 69.0(3) . . ?
C17 C12 Co2 131.4(5) . . ?
C14 C14 C11 107.5(3) 4_565 4_565 ?
C14 C14 C19 124.9(4) 4_565 . ?
C11 C14 C19 127.5(5) 4_565 . ?
C14 C14 Co2 70.39(14) 4_565 . ?
C11 C14 Co2 69.2(3) 4_565 . ?
C19 C14 Co2 128.5(4) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.9 . . ?
C12 C17 H17B 109.2 . . ?
H17A C17 H17B 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 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co2 S1 C21 C22 -115.8(8) . . . . ?
Co1 S1 C21 C22 165.0(7) . . . . ?
Co1 S1' C21' C22' -154.1(17) . . . . ?
Co2 S1' C21' C22' 135.1(17) . . . . ?
C1 C3 C5 C3 1.2(7) 4_565 . . 4_565 ?
C8 C3 C5 C3 174.5(4) . . . 4_565 ?
Co1 C3 C5 C3 -59.5(4) . . . 4_565 ?
C1 C3 C5 C9 -179.0(7) 4_565 . . . ?
C8 C3 C5 C9 -5.7(10) . . . . ?
Co1 C3 C5 C9 120.3(7) . . . . ?
C1 C3 C5 Co1 60.7(3) 4_565 . . . ?
C8 C3 C5 Co1 -126.0(5) . . . . ?
C14 C11 C12 C11 2.8(7) 4_565 . . 4_565 ?
C16 C11 C12 C11 175.2(4) . . . 4_565 ?
Co2 C11 C12 C11 -58.1(4) . . . 4_565 ?
C14 C11 C12 C17 -172.6(6) 4_565 . . . ?
C16 C11 C12 C17 -0.2(9) . . . . ?
Co2 C11 C12 C17 126.6(6) . . . . ?
C14 C11 C12 Co2 60.9(3) 4_565 . . . ?
C16 C11 C12 Co2 -126.7(5) . . . . ?

_refine_diff_density_max         0.562
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.082



####################################################################### 
# 
# 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_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1904420'
loop_
_audit_author_name
_audit_author_address
'jianzhe li'
;Dalian University of Technology
China
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H47 Co2 F6 N O2 P S2'
_chemical_formula_weight         756.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   15.3556(9)
_cell_length_b                   11.3607(6)
_cell_length_c                   20.2644(11)
_cell_angle_alpha                90
_cell_angle_beta                 108.5488(10)
_cell_angle_gamma                90
_cell_volume                     3351.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9744
_cell_measurement_theta_min      2.7769
_cell_measurement_theta_max      30.4087

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             1572
_exptl_transmission_factor_min   0.5957
_exptl_transmission_factor_max   0.7460
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    1.222
_shelx_estimated_absorpt_T_min   0.696
_shelx_estimated_absorpt_T_max   0.742
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43759
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.274
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_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             5864
_reflns_number_gt                5469
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_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)+(0.0636P)²+6.9489P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5864
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1102
_refine_ls_wR_factor_gt          0.1083
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.988
_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 0.84208(2) 0.23848(3) 0.07991(2) 0.01722(12) Uani 1 1 d . . . . .
Co2 Co 0.70340(2) 0.26710(3) -0.07459(2) 0.01642(12) Uani 1 1 d . . . . .
S2 S 0.85485(4) 0.22831(5) -0.02802(3) 0.01887(16) Uani 1 1 d . . . . .
S1 S 0.70078(4) 0.17621(6) 0.02245(3) 0.01969(16) Uani 1 1 d . . . . .
P5 P 0.46265(5) 0.77044(7) -0.24275(4) 0.02875(19) Uani 1 1 d . . . . .
C5 C 0.97504(19) 0.1780(3) 0.12964(15) 0.0312(7) Uani 1 1 d . . . . .
C4 C 0.9550(2) 0.2722(3) 0.16747(15) 0.0301(7) Uani 1 1 d . . . . .
C11 C 0.7032(2) 0.2304(3) -0.17590(14) 0.0249(6) Uani 1 1 d . . . . .
C13 C 0.57665(19) 0.2993(3) -0.14938(13) 0.0235(6) Uani 1 1 d . . . . .
C3 C 0.8763(2) 0.2400(3) 0.18740(14) 0.0268(6) Uani 1 1 d . . . . .
C2 C 0.84988(19) 0.1243(3) 0.16273(14) 0.0251(6) Uani 1 1 d . . . . .
C1 C 0.9080(2) 0.0874(3) 0.12356(14) 0.0283(6) Uani 1 1 d . . . . .
C12 C 0.6492(2) 0.3312(2) -0.17653(13) 0.0242(6) Uani 1 1 d . . . . .
O2 O 0.71605(12) 0.42676(15) -0.03796(9) 0.0205(4) Uani 1 1 d . . . . .
O1 O 0.81513(13) 0.40585(16) 0.07211(9) 0.0235(4) Uani 1 1 d . . . . .
F6 F 0.39643(15) 0.7872(2) -0.32061(10) 0.0493(5) Uani 1 1 d . . . . .
F5 F 0.52849(19) 0.7543(3) -0.16508(12) 0.0726(8) Uani 1 1 d . . . . .
N1 N 0.75176(16) 0.5801(2) 0.03535(12) 0.0251(5) Uani 1 1 d . . . . .
H1A H 0.7802 0.6070 0.0774 0.030 Uiso 1 1 calc R U . . .
F4 F 0.53649(16) 0.8540(2) -0.25823(13) 0.0643(7) Uani 1 1 d . . . . .
F3 F 0.41629(19) 0.8802(2) -0.21947(15) 0.0730(8) Uani 1 1 d . . . . .
F2 F 0.38970(19) 0.6871(3) -0.22667(13) 0.0736(8) Uani 1 1 d . . . . .
F1 F 0.5087(2) 0.6613(3) -0.26722(16) 0.0806(9) Uani 1 1 d . . . . .
C25 C 0.76146(17) 0.4647(2) 0.02209(13) 0.0193(5) Uani 1 1 d . . . . .
C15 C 0.66652(19) 0.1352(2) -0.14619(13) 0.0234(6) Uani 1 1 d . . . . .
C14 C 0.58551(19) 0.1773(2) -0.13284(13) 0.0237(6) Uani 1 1 d . . . . .
C21 C 0.6121(2) 0.2294(3) 0.05775(17) 0.0345(7) Uani 1 1 d . . . . .
H21A H 0.5757 0.1750 0.0732 0.041 Uiso 1 1 calc R U . . .
C19 C 0.5215(2) 0.1018(3) -0.10883(16) 0.0346(7) Uani 1 1 d . . . . .
H19A H 0.5453 0.0212 -0.1015 0.052 Uiso 1 1 calc R U . . .
H19B H 0.5166 0.1331 -0.0651 0.052 Uiso 1 1 calc R U . . .
H19C H 0.4607 0.1017 -0.1443 0.052 Uiso 1 1 calc R U . . .
C8 C 0.8311(3) 0.3153(4) 0.22717(16) 0.0471(9) Uani 1 1 d . . . . .
H8A H 0.8632 0.3909 0.2377 0.071 Uiso 1 1 calc R U . . .
H8B H 0.7669 0.3286 0.1993 0.071 Uiso 1 1 calc R U . . .
H8C H 0.8336 0.2758 0.2707 0.071 Uiso 1 1 calc R U . . .
C16 C 0.7815(2) 0.2210(3) -0.20418(17) 0.0392(8) Uani 1 1 d . . . . .
H16A H 0.8066 0.1410 -0.1968 0.059 Uiso 1 1 calc R U . . .
H16B H 0.7599 0.2384 -0.2541 0.059 Uiso 1 1 calc R U . . .
H16C H 0.8295 0.2774 -0.1802 0.059 Uiso 1 1 calc R U . . .
C17 C 0.6625(3) 0.4516(3) -0.20157(16) 0.0385(8) Uani 1 1 d . . . . .
H17A H 0.6150 0.5045 -0.1959 0.058 Uiso 1 1 calc R U . . .
H17B H 0.7232 0.4814 -0.1743 0.058 Uiso 1 1 calc R U . . .
H17C H 0.6582 0.4479 -0.2508 0.058 Uiso 1 1 calc R U . . .
C26 C 0.69646(19) 0.6620(2) -0.01686(15) 0.0251(6) Uani 1 1 d . . . . .
H26A H 0.6415 0.6186 -0.0470 0.030 Uiso 1 1 calc R U . . .
C18 C 0.5042(2) 0.3824(3) -0.14285(16) 0.0353(7) Uani 1 1 d . . . . .
H18A H 0.5157 0.4611 -0.1581 0.053 Uiso 1 1 calc R U . . .
H18B H 0.4437 0.3548 -0.1720 0.053 Uiso 1 1 calc R U . . .
H18C H 0.5057 0.3858 -0.0942 0.053 Uiso 1 1 calc R U . . .
C23 C 0.9154(2) 0.3613(3) -0.04035(18) 0.0329(7) Uani 1 1 d . . . . .
H23A H 0.8719 0.4126 -0.0750 0.039 Uiso 1 1 calc R U . . .
H23B H 0.9368 0.4050 0.0042 0.039 Uiso 1 1 calc R U . . .
C20 C 0.7007(2) 0.0111(3) -0.13655(17) 0.0363(7) Uani 1 1 d . . . . .
H20A H 0.7571 0.0051 -0.1492 0.054 Uiso 1 1 calc R U . . .
H20B H 0.7136 -0.0120 -0.0878 0.054 Uiso 1 1 calc R U . . .
H20C H 0.6539 -0.0413 -0.1664 0.054 Uiso 1 1 calc R U . . .
C28 C 0.6630(3) 0.7608(3) 0.0195(2) 0.0469(9) Uani 1 1 d . . . . .
H28A H 0.6258 0.8160 -0.0152 0.070 Uiso 1 1 calc R U . . .
H28B H 0.6256 0.7277 0.0463 0.070 Uiso 1 1 calc R U . . .
H28C H 0.7159 0.8022 0.0511 0.070 Uiso 1 1 calc R U . . .
C27 C 0.7496(2) 0.7088(3) -0.06292(18) 0.0363(7) Uani 1 1 d . . . . .
H27A H 0.7107 0.7634 -0.0973 0.054 Uiso 1 1 calc R U . . .
H27B H 0.8046 0.7503 -0.0342 0.054 Uiso 1 1 calc R U . . .
H27C H 0.7678 0.6431 -0.0870 0.054 Uiso 1 1 calc R U . . .
C6 C 0.9042(3) -0.0279(3) 0.08745(19) 0.0524(10) Uani 1 1 d . . . . .
H6A H 0.9517 -0.0299 0.0647 0.079 Uiso 1 1 calc R U . . .
H6B H 0.9148 -0.0918 0.1215 0.079 Uiso 1 1 calc R U . . .
H6C H 0.8436 -0.0375 0.0524 0.079 Uiso 1 1 calc R U . . .
C24 C 0.9959(2) 0.3357(3) -0.0643(2) 0.0415(8) Uani 1 1 d . . . . .
H24A H 1.0255 0.4097 -0.0699 0.062 Uiso 1 1 calc R U . . .
H24B H 1.0400 0.2865 -0.0297 0.062 Uiso 1 1 calc R U . . .
H24C H 0.9751 0.2940 -0.1089 0.062 Uiso 1 1 calc R U . . .
C22 C 0.5973(3) 0.3583(3) 0.06204(19) 0.0445(8) Uani 1 1 d . . . . .
H22A H 0.5477 0.3720 0.0820 0.067 Uiso 1 1 calc R U . . .
H22B H 0.6539 0.3951 0.0917 0.067 Uiso 1 1 calc R U . . .
H22C H 0.5803 0.3926 0.0153 0.067 Uiso 1 1 calc R U . . .
C7 C 0.7784(2) 0.0498(3) 0.17725(18) 0.0430(8) Uani 1 1 d . . . . .
H7A H 0.7747 -0.0260 0.1535 0.065 Uiso 1 1 calc R U . . .
H7B H 0.7945 0.0366 0.2275 0.065 Uiso 1 1 calc R U . . .
H7C H 0.7188 0.0897 0.1603 0.065 Uiso 1 1 calc R U . . .
C9 C 1.0033(3) 0.3882(3) 0.18235(19) 0.0541(11) Uani 1 1 d . . . . .
H9A H 0.9749 0.4371 0.2098 0.081 Uiso 1 1 calc R U . . .
H9B H 1.0682 0.3755 0.2086 0.081 Uiso 1 1 calc R U . . .
H9C H 0.9983 0.4280 0.1384 0.081 Uiso 1 1 calc R U . . .
C10 C 1.0553(2) 0.1713(5) 0.1028(2) 0.0624(13) Uani 1 1 d . . . . .
H10A H 1.0534 0.0966 0.0783 0.094 Uiso 1 1 calc R U . . .
H10B H 1.0524 0.2368 0.0708 0.094 Uiso 1 1 calc R U . . .
H10C H 1.1125 0.1762 0.1420 0.094 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.9417(19) . ?
Co1 C1 2.045(3) . ?
Co1 C3 2.072(3) . ?
Co1 C4 2.085(3) . ?
Co1 C5 2.085(3) . ?
Co1 C2 2.094(3) . ?
Co1 S1 2.2264(7) . ?
Co1 S2 2.2602(7) . ?
Co2 O2 1.9460(18) . ?
Co2 C15 2.037(3) . ?
Co2 C13 2.084(3) . ?
Co2 C14 2.086(3) . ?
Co2 C11 2.094(3) . ?
Co2 C12 2.097(3) . ?
Co2 S1 2.2327(7) . ?
Co2 S2 2.2576(7) . ?
S2 C23 1.832(3) . ?
S1 C21 1.831(3) . ?
P5 F2 1.578(2) . ?
P5 F4 1.584(2) . ?
P5 F3 1.581(2) . ?
P5 F1 1.583(3) . ?
P5 F5 1.588(2) . ?
P5 F6 1.593(2) . ?
C5 C4 1.407(5) . ?
C5 C1 1.432(4) . ?
C5 C10 1.498(4) . ?
C4 C3 1.439(5) . ?
C4 C9 1.494(5) . ?
C11 C12 1.412(4) . ?
C11 C15 1.437(4) . ?
C11 C16 1.491(4) . ?
C13 C14 1.422(4) . ?
C13 C12 1.436(4) . ?
C13 C18 1.497(4) . ?
C3 C2 1.418(4) . ?
C3 C8 1.489(4) . ?
C2 C1 1.433(4) . ?
C2 C7 1.488(4) . ?
C1 C6 1.493(4) . ?
C12 C17 1.496(4) . ?
O2 C25 1.270(3) . ?
O1 C25 1.274(3) . ?
N1 C25 1.356(3) . ?
N1 C26 1.461(4) . ?
C15 C14 1.437(4) . ?
C15 C20 1.496(4) . ?
C14 C19 1.498(4) . ?
C21 C22 1.489(5) . ?
C26 C27 1.518(4) . ?
C26 C28 1.520(4) . ?
C23 C24 1.493(4) . ?

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 C1 156.96(10) . . ?
O1 Co1 C3 93.08(10) . . ?
C1 Co1 C3 68.11(11) . . ?
O1 Co1 C4 89.27(10) . . ?
C1 Co1 C4 67.84(12) . . ?
C3 Co1 C4 40.52(13) . . ?
O1 Co1 C5 120.85(11) . . ?
C1 Co1 C5 40.57(13) . . ?
C3 Co1 C5 67.23(12) . . ?
C4 Co1 C5 39.43(13) . . ?
O1 Co1 C2 128.90(10) . . ?
C1 Co1 C2 40.49(11) . . ?
C3 Co1 C2 39.79(11) . . ?
C4 Co1 C2 67.15(11) . . ?
C5 Co1 C2 67.10(11) . . ?
O1 Co1 S1 96.98(6) . . ?
C1 Co1 S1 103.04(9) . . ?
C3 Co1 S1 115.54(9) . . ?
C4 Co1 S1 155.80(9) . . ?
C5 Co1 S1 142.14(10) . . ?
C2 Co1 S1 91.15(8) . . ?
O1 Co1 S2 93.05(6) . . ?
C1 Co1 S2 101.09(8) . . ?
C3 Co1 S2 161.23(9) . . ?
C4 Co1 S2 121.89(10) . . ?
C5 Co1 S2 94.47(8) . . ?
C2 Co1 S2 138.03(8) . . ?
S1 Co1 S2 81.25(3) . . ?
O2 Co2 C15 158.25(9) . . ?
O2 Co2 C13 94.04(9) . . ?
C15 Co2 C13 68.12(11) . . ?
O2 Co2 C14 129.42(10) . . ?
C15 Co2 C14 40.76(11) . . ?
C13 Co2 C14 39.88(11) . . ?
O2 Co2 C11 121.88(10) . . ?
C15 Co2 C11 40.70(11) . . ?
C13 Co2 C11 67.19(11) . . ?
C14 Co2 C11 67.53(11) . . ?
O2 Co2 C12 90.71(9) . . ?
C15 Co2 C12 67.68(11) . . ?
C13 Co2 C12 40.19(11) . . ?
C14 Co2 C12 67.11(11) . . ?
C11 Co2 C12 39.37(11) . . ?
O2 Co2 S1 97.05(6) . . ?
C15 Co2 S1 102.03(8) . . ?
C13 Co2 S1 116.58(8) . . ?
C14 Co2 S1 90.96(8) . . ?
C11 Co2 S1 140.97(8) . . ?
C12 Co2 S1 156.28(8) . . ?
O2 Co2 S2 93.32(6) . . ?
C15 Co2 S2 99.80(8) . . ?
C13 Co2 S2 159.70(8) . . ?
C14 Co2 S2 137.24(8) . . ?
C11 Co2 S2 92.90(8) . . ?
C12 Co2 S2 120.86(8) . . ?
S1 Co2 S2 81.17(3) . . ?
C23 S2 Co2 106.38(11) . . ?
C23 S2 Co1 107.08(11) . . ?
Co2 S2 Co1 89.97(3) . . ?
C21 S1 Co1 114.41(11) . . ?
C21 S1 Co2 114.56(11) . . ?
Co1 S1 Co2 91.49(3) . . ?
F2 P5 F4 179.50(15) . . ?
F2 P5 F3 89.74(17) . . ?
F4 P5 F3 90.29(16) . . ?
F2 P5 F1 90.65(18) . . ?
F4 P5 F1 89.33(18) . . ?
F3 P5 F1 179.13(17) . . ?
F2 P5 F5 89.77(14) . . ?
F4 P5 F5 89.73(14) . . ?
F3 P5 F5 90.03(16) . . ?
F1 P5 F5 90.76(16) . . ?
F2 P5 F6 90.27(13) . . ?
F4 P5 F6 90.22(13) . . ?
F3 P5 F6 89.72(14) . . ?
F1 P5 F6 89.49(14) . . ?
F5 P5 F6 179.74(18) . . ?
C4 C5 C1 108.5(3) . . ?
C4 C5 C10 125.7(3) . . ?
C1 C5 C10 125.7(3) . . ?
C4 C5 Co1 70.27(16) . . ?
C1 C5 Co1 68.21(15) . . ?
C10 C5 Co1 129.3(2) . . ?
C5 C4 C3 107.9(3) . . ?
C5 C4 C9 126.9(3) . . ?
C3 C4 C9 125.1(3) . . ?
C5 C4 Co1 70.30(16) . . ?
C3 C4 Co1 69.27(16) . . ?
C9 C4 Co1 124.0(2) . . ?
C12 C11 C15 107.8(3) . . ?
C12 C11 C16 126.8(3) . . ?
C15 C11 C16 125.3(3) . . ?
C12 C11 Co2 70.42(15) . . ?
C15 C11 Co2 67.50(15) . . ?
C16 C11 Co2 129.9(2) . . ?
C14 C13 C12 108.0(2) . . ?
C14 C13 C18 127.7(3) . . ?
C12 C13 C18 124.3(3) . . ?
C14 C13 Co2 70.14(15) . . ?
C12 C13 Co2 70.39(15) . . ?
C18 C13 Co2 126.51(19) . . ?
C2 C3 C4 108.0(3) . . ?
C2 C3 C8 126.4(3) . . ?
C4 C3 C8 125.7(3) . . ?
C2 C3 Co1 70.94(15) . . ?
C4 C3 Co1 70.21(17) . . ?
C8 C3 Co1 124.6(2) . . ?
C3 C2 C1 107.9(3) . . ?
C3 C2 C7 127.1(3) . . ?
C1 C2 C7 124.9(3) . . ?
C3 C2 Co1 69.27(16) . . ?
C1 C2 Co1 67.92(15) . . ?
C7 C2 Co1 130.8(2) . . ?
C2 C1 C5 107.4(3) . . ?
C2 C1 C6 126.5(3) . . ?
C5 C1 C6 126.0(3) . . ?
C2 C1 Co1 71.59(15) . . ?
C5 C1 Co1 71.22(16) . . ?
C6 C1 Co1 126.0(2) . . ?
C11 C12 C13 108.5(2) . . ?
C11 C12 C17 126.9(3) . . ?
C13 C12 C17 124.6(3) . . ?
C11 C12 Co2 70.21(15) . . ?
C13 C12 Co2 69.42(15) . . ?
C17 C12 Co2 126.7(2) . . ?
C25 O2 Co2 129.75(16) . . ?
C25 O1 Co1 130.23(17) . . ?
C25 N1 C26 123.2(2) . . ?
O2 C25 O1 127.1(2) . . ?
O2 C25 N1 117.2(2) . . ?
O1 C25 N1 115.7(2) . . ?
C14 C15 C11 107.9(2) . . ?
C14 C15 C20 125.3(3) . . ?
C11 C15 C20 126.6(3) . . ?
C14 C15 Co2 71.46(15) . . ?
C11 C15 Co2 71.80(15) . . ?
C20 C15 Co2 126.44(19) . . ?
C13 C14 C15 107.7(2) . . ?
C13 C14 C19 127.7(3) . . ?
C15 C14 C19 124.6(3) . . ?
C13 C14 Co2 69.98(15) . . ?
C15 C14 Co2 67.77(15) . . ?
C19 C14 Co2 129.60(19) . . ?
C22 C21 S1 119.6(2) . . ?
N1 C26 C27 111.5(2) . . ?
N1 C26 C28 109.1(3) . . ?
C27 C26 C28 111.8(3) . . ?
C24 C23 S2 113.1(2) . . ?

_refine_diff_density_max         0.649
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.079



####################################################################### 
# 
# 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_2_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1904421'
loop_
_audit_author_name
_audit_author_address
'jianzhe li'
;Dalian University of Technology
China
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H50 Co2 F6 N O2 P S2'
_chemical_formula_weight         771.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.2996(10)
_cell_length_b                   8.8769(5)
_cell_length_c                   24.0942(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.1780(10)
_cell_angle_gamma                90
_cell_volume                     3476.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9913
_cell_measurement_theta_min      2.7764
_cell_measurement_theta_max      27.5251

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   0.5761
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    1.179
_shelx_estimated_absorpt_T_min   0.704
_shelx_estimated_absorpt_T_max   0.790
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32446
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.446
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             6039
_reflns_number_gt                5851
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0595P)²+10.1917P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6039
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1235
_refine_ls_wR_factor_gt          0.1228
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.004
_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 0.15428(2) 0.72680(4) 0.15711(2) 0.01514(13) Uani 1 1 d . . . . .
Co2 Co 0.27234(2) 0.75112(4) 0.05847(2) 0.01597(13) Uani 1 1 d . . . . .
S2 S 0.22384(4) 0.91473(8) 0.11930(3) 0.01805(18) Uani 1 1 d . . . . .
S1 S 0.15488(4) 0.62813(8) 0.07147(3) 0.01891(18) Uani 1 1 d . . . . .
P1 P 0.28587(7) 1.21513(12) -0.14935(4) 0.0396(3) Uani 1 1 d . . . . .
O2 O 0.33761(13) 0.6382(3) 0.11513(9) 0.0222(5) Uani 1 1 d . . . . .
O1 O 0.25230(13) 0.6196(3) 0.18544(9) 0.0226(5) Uani 1 1 d . . . . .
C25 C 0.31965(18) 0.5975(3) 0.16311(13) 0.0202(6) Uani 1 1 d . . . . .
N1 N 0.37885(16) 0.5220(3) 0.19431(11) 0.0254(6) Uani 1 1 d . . . . .
H1A H 0.3705 0.4999 0.2291 0.031 Uiso 1 1 calc R U . . .
C3 C 0.2460(2) 0.8610(4) -0.01510(13) 0.0237(7) Uani 1 1 d . . . . .
C5 C 0.37840(19) 0.8049(4) 0.01926(13) 0.0253(7) Uani 1 1 d . . . . .
C9 C 0.3340(2) 1.0858(4) 0.02476(16) 0.0335(8) Uani 1 1 d . . . . .
H9A H 0.3895 1.0994 0.0426 0.050 Uiso 1 1 calc R U . . .
H9B H 0.3282 1.1452 -0.0096 0.050 Uiso 1 1 calc R U . . .
H9C H 0.2933 1.1195 0.0501 0.050 Uiso 1 1 calc R U . . .
C14 C 0.04216(19) 0.8281(4) 0.16076(14) 0.0238(7) Uani 1 1 d . . . . .
C4 C 0.3203(2) 0.9232(4) 0.01131(13) 0.0240(7) Uani 1 1 d . . . . .
C15 C 0.08032(19) 0.6134(4) 0.21000(14) 0.0240(7) Uani 1 1 d . . . . .
C12 C 0.0944(2) 0.8724(4) 0.20866(14) 0.0248(7) Uani 1 1 d . . . . .
C26 C 0.4558(2) 0.4764(5) 0.17206(16) 0.0346(8) Uani 1 1 d . . . . .
H26A H 0.4863 0.5673 0.1617 0.041 Uiso 1 1 calc R U . . .
H26B H 0.4435 0.4159 0.1380 0.041 Uiso 1 1 calc R U . . .
C8 C 0.1689(2) 0.9462(5) -0.03190(16) 0.0351(8) Uani 1 1 d . . . . .
H8A H 0.1277 0.8769 -0.0490 0.053 Uiso 1 1 calc R U . . .
H8B H 0.1477 0.9928 0.0010 0.053 Uiso 1 1 calc R U . . .
H8C H 0.1810 1.0247 -0.0587 0.053 Uiso 1 1 calc R U . . .
C27 C 0.5092(2) 0.3849(4) 0.21362(16) 0.0349(8) Uani 1 1 d . . . . .
H27A H 0.4765 0.3005 0.2273 0.042 Uiso 1 1 calc R U . . .
H27B H 0.5266 0.4493 0.2459 0.042 Uiso 1 1 calc R U . . .
C2 C 0.2611(2) 0.7058(4) -0.02667(13) 0.0259(7) Uani 1 1 d . . . . .
C23 C 0.1822(2) 0.4280(4) 0.07930(16) 0.0337(8) Uani 1 1 d . . . . .
H23A H 0.2330 0.4089 0.0604 0.040 Uiso 1 1 calc R U . . .
H23B H 0.1939 0.4055 0.1193 0.040 Uiso 1 1 calc R U . . .
C6 C 0.3820(2) 0.5187(5) -0.00516(17) 0.0403(9) Uani 1 1 d . . . . .
H6A H 0.4375 0.5258 0.0133 0.060 Uiso 1 1 calc R U . . .
H6B H 0.3497 0.4454 0.0144 0.060 Uiso 1 1 calc R U . . .
H6C H 0.3856 0.4863 -0.0438 0.060 Uiso 1 1 calc R U . . .
C21 C 0.3088(2) 0.9633(4) 0.17047(15) 0.0316(8) Uani 1 1 d . . . . .
H21A H 0.2986 0.9174 0.2068 0.038 Uiso 1 1 calc R U . . .
H21B H 0.3607 0.9206 0.1583 0.038 Uiso 1 1 calc R U . . .
C11 C 0.1186(2) 0.7413(4) 0.23831(13) 0.0241(7) Uani 1 1 d . . . . .
C1 C 0.3412(2) 0.6697(4) -0.00431(13) 0.0262(7) Uani 1 1 d . . . . .
C13 C 0.03046(18) 0.6685(4) 0.16381(13) 0.0233(7) Uani 1 1 d . . . . .
F4 F 0.2501(3) 1.2660(4) -0.09083(15) 0.0975(14) Uani 1 1 d . . . . .
C10 C 0.4637(2) 0.8150(5) 0.04656(17) 0.0386(9) Uani 1 1 d . . . . .
H10A H 0.4899 0.7156 0.0462 0.058 Uiso 1 1 calc R U . . .
H10B H 0.4959 0.8869 0.0262 0.058 Uiso 1 1 calc R U . . .
H10C H 0.4612 0.8490 0.0851 0.058 Uiso 1 1 calc R U . . .
C7 C 0.2028(3) 0.6029(5) -0.05860(15) 0.0388(9) Uani 1 1 d . . . . .
H7A H 0.1516 0.6569 -0.0692 0.058 Uiso 1 1 calc R U . . .
H7B H 0.2276 0.5682 -0.0922 0.058 Uiso 1 1 calc R U . . .
H7C H 0.1909 0.5160 -0.0354 0.058 Uiso 1 1 calc R U . . .
C20 C 0.0925(2) 0.4522(4) 0.22704(18) 0.0400(9) Uani 1 1 d . . . . .
H20A H 0.1302 0.4470 0.2606 0.060 Uiso 1 1 calc R U . . .
H20B H 0.0395 0.4080 0.2348 0.060 Uiso 1 1 calc R U . . .
H20C H 0.1158 0.3961 0.1969 0.060 Uiso 1 1 calc R U . . .
F6 F 0.2940(4) 1.0546(4) -0.1255(2) 0.145(2) Uani 1 1 d . . . . .
C22 C 0.3186(3) 1.1323(5) 0.17774(18) 0.0450(10) Uani 1 1 d . . . . .
H22A H 0.3644 1.1532 0.2053 0.067 Uiso 1 1 calc R U . . .
H22B H 0.3298 1.1781 0.1421 0.067 Uiso 1 1 calc R U . . .
H22C H 0.2678 1.1748 0.1906 0.067 Uiso 1 1 calc R U . . .
C19 C -0.0002(2) 0.9305(5) 0.11890(17) 0.0428(10) Uani 1 1 d . . . . .
H19A H 0.0186 1.0341 0.1259 0.064 Uiso 1 1 calc R U . . .
H19B H 0.0127 0.8998 0.0815 0.064 Uiso 1 1 calc R U . . .
H19C H -0.0598 0.9250 0.1219 0.064 Uiso 1 1 calc R U . . .
C16 C 0.1753(2) 0.7321(5) 0.29014(15) 0.0417(10) Uani 1 1 d . . . . .
H16A H 0.1813 0.6266 0.3018 0.063 Uiso 1 1 calc R U . . .
H16B H 0.2292 0.7728 0.2826 0.063 Uiso 1 1 calc R U . . .
H16C H 0.1523 0.7907 0.3198 0.063 Uiso 1 1 calc R U . . .
C17 C 0.1155(3) 1.0323(4) 0.22427(19) 0.0423(10) Uani 1 1 d . . . . .
H17A H 0.0903 1.1005 0.1960 0.064 Uiso 1 1 calc R U . . .
H17B H 0.0946 1.0555 0.2604 0.064 Uiso 1 1 calc R U . . .
H17C H 0.1754 1.0451 0.2266 0.064 Uiso 1 1 calc R U . . .
F2 F 0.3090(3) 1.1555(5) -0.20607(15) 0.1239(18) Uani 1 1 d . . . . .
C18 C -0.0277(2) 0.5805(5) 0.12582(17) 0.0397(9) Uani 1 1 d . . . . .
H18A H -0.0539 0.6478 0.0976 0.059 Uiso 1 1 calc R U . . .
H18B H 0.0025 0.5014 0.1076 0.059 Uiso 1 1 calc R U . . .
H18C H -0.0699 0.5346 0.1473 0.059 Uiso 1 1 calc R U . . .
F5 F 0.2725(3) 1.3778(4) -0.1736(2) 0.1173(16) Uani 1 1 d . . . . .
C28 C 0.5853(2) 0.3221(5) 0.1887(2) 0.0534(12) Uani 1 1 d . . . . .
H28A H 0.6164 0.4066 0.1736 0.064 Uiso 1 1 calc R U . . .
H28B H 0.6210 0.2745 0.2187 0.064 Uiso 1 1 calc R U . . .
C24 C 0.1167(3) 0.3243(5) 0.0562(3) 0.0689(16) Uani 1 1 d . . . . .
H24A H 0.1349 0.2198 0.0616 0.103 Uiso 1 1 calc R U . . .
H24B H 0.0664 0.3408 0.0753 0.103 Uiso 1 1 calc R U . . .
H24C H 0.1055 0.3441 0.0163 0.103 Uiso 1 1 calc R U . . .
F3 F 0.1915(3) 1.1874(8) -0.1659(2) 0.139(2) Uani 1 1 d . . . . .
C29 C 0.5669(4) 0.2082(8) 0.1432(3) 0.086(2) Uani 1 1 d . . . . .
H29A H 0.6186 0.1730 0.1293 0.130 Uiso 1 1 calc R U . . .
H29B H 0.5375 0.1225 0.1580 0.130 Uiso 1 1 calc R U . . .
H29C H 0.5328 0.2548 0.1128 0.130 Uiso 1 1 calc R U . . .
F1 F 0.3708(4) 1.2559(9) -0.1300(4) 0.218(4) 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 1.940(2) . ?
Co1 C14 2.044(3) . ?
Co1 C15 2.077(3) . ?
Co1 C12 2.084(3) . ?
Co1 C11 2.085(3) . ?
Co1 C13 2.101(3) . ?
Co1 S1 2.2424(8) . ?
Co1 S2 2.2470(8) . ?
Co2 O2 1.946(2) . ?
Co2 C3 2.041(3) . ?
Co2 C1 2.077(3) . ?
Co2 C5 2.085(3) . ?
Co2 C2 2.085(3) . ?
Co2 C4 2.089(3) . ?
Co2 S1 2.2458(8) . ?
Co2 S2 2.2476(8) . ?
S2 C21 1.837(3) . ?
S1 C23 1.837(4) . ?
P1 F1 1.473(5) . ?
P1 F6 1.538(3) . ?
P1 F2 1.538(3) . ?
P1 F5 1.568(4) . ?
P1 F3 1.579(4) . ?
P1 F4 1.628(4) . ?
O2 C25 1.266(4) . ?
O1 C25 1.272(4) . ?
C25 N1 1.356(4) . ?
N1 C26 1.456(4) . ?
C3 C4 1.437(5) . ?
C3 C2 1.430(5) . ?
C3 C8 1.497(5) . ?
C5 C4 1.417(5) . ?
C5 C1 1.442(5) . ?
C5 C10 1.497(5) . ?
C9 C4 1.493(5) . ?
C14 C13 1.432(5) . ?
C14 C12 1.438(5) . ?
C14 C19 1.490(5) . ?
C15 C13 1.417(5) . ?
C15 C11 1.443(5) . ?
C15 C20 1.498(5) . ?
C12 C11 1.407(5) . ?
C12 C17 1.501(5) . ?
C26 C27 1.515(5) . ?
C27 C28 1.522(6) . ?
C2 C1 1.412(5) . ?
C2 C7 1.491(5) . ?
C23 C24 1.487(6) . ?
C6 C1 1.497(5) . ?
C21 C22 1.517(5) . ?
C11 C16 1.501(5) . ?
C13 C18 1.490(5) . ?
C28 C29 1.505(8) . ?

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 C14 156.39(11) . . ?
O1 Co1 C15 92.65(11) . . ?
C14 Co1 C15 68.06(13) . . ?
O1 Co1 C12 120.28(12) . . ?
C14 Co1 C12 40.75(13) . . ?
C15 Co1 C12 67.49(13) . . ?
O1 Co1 C11 88.82(11) . . ?
C14 Co1 C11 67.72(13) . . ?
C15 Co1 C11 40.56(13) . . ?
C12 Co1 C11 39.44(13) . . ?
O1 Co1 C13 128.54(12) . . ?
C14 Co1 C13 40.39(14) . . ?
C15 Co1 C13 39.63(13) . . ?
C12 Co1 C13 67.21(13) . . ?
C11 Co1 C13 66.91(13) . . ?
O1 Co1 S1 94.21(7) . . ?
C14 Co1 S1 105.97(10) . . ?
C15 Co1 S1 114.63(10) . . ?
C12 Co1 S1 145.51(10) . . ?
C11 Co1 S1 155.18(10) . . ?
C13 Co1 S1 92.46(9) . . ?
O1 Co1 S2 94.59(7) . . ?
C14 Co1 S2 99.78(10) . . ?
C15 Co1 S2 160.25(10) . . ?
C12 Co1 S2 93.06(9) . . ?
C11 Co1 S2 121.20(10) . . ?
C13 Co1 S2 136.87(10) . . ?
S1 Co1 S2 83.15(3) . . ?
O2 Co2 C3 157.63(11) . . ?
O2 Co2 C1 92.01(11) . . ?
C3 Co2 C1 67.95(13) . . ?
O2 Co2 C5 90.39(11) . . ?
C3 Co2 C5 68.04(13) . . ?
C1 Co2 C5 40.55(14) . . ?
O2 Co2 C2 126.52(12) . . ?
C3 Co2 C2 40.54(14) . . ?
C1 Co2 C2 39.65(13) . . ?
C5 Co2 C2 67.33(13) . . ?
O2 Co2 C4 123.42(11) . . ?
C3 Co2 C4 40.70(13) . . ?
C1 Co2 C4 67.36(13) . . ?
C5 Co2 C4 39.71(13) . . ?
C2 Co2 C4 67.38(13) . . ?
O2 Co2 S1 94.58(7) . . ?
C3 Co2 S1 103.05(9) . . ?
C1 Co2 S1 116.32(10) . . ?
C5 Co2 S1 156.63(10) . . ?
C2 Co2 S1 91.66(10) . . ?
C4 Co2 S1 142.00(9) . . ?
O2 Co2 S2 94.33(7) . . ?
C3 Co2 S2 101.29(10) . . ?
C1 Co2 S2 159.05(10) . . ?
C5 Co2 S2 119.36(10) . . ?
C2 Co2 S2 139.13(10) . . ?
C4 Co2 S2 92.62(9) . . ?
S1 Co2 S2 83.06(3) . . ?
C21 S2 Co1 106.28(13) . . ?
C21 S2 Co2 107.79(12) . . ?
Co1 S2 Co2 89.80(3) . . ?
C23 S1 Co1 107.47(13) . . ?
C23 S1 Co2 106.37(12) . . ?
Co1 S1 Co2 89.96(3) . . ?
F1 P1 F6 93.2(4) . . ?
F1 P1 F2 94.6(5) . . ?
F6 P1 F2 89.6(2) . . ?
F1 P1 F5 89.6(4) . . ?
F6 P1 F5 177.0(3) . . ?
F2 P1 F5 91.3(3) . . ?
F1 P1 F3 173.3(4) . . ?
F6 P1 F3 90.3(4) . . ?
F2 P1 F3 91.1(3) . . ?
F5 P1 F3 86.8(3) . . ?
F1 P1 F4 92.6(4) . . ?
F6 P1 F4 87.7(2) . . ?
F2 P1 F4 172.5(3) . . ?
F5 P1 F4 91.1(2) . . ?
F3 P1 F4 81.9(3) . . ?
C25 O2 Co2 129.6(2) . . ?
C25 O1 Co1 129.8(2) . . ?
O1 C25 O2 127.3(3) . . ?
O1 C25 N1 116.3(3) . . ?
O2 C25 N1 116.4(3) . . ?
C25 N1 C26 122.0(3) . . ?
C4 C3 C2 107.7(3) . . ?
C4 C3 C8 126.1(3) . . ?
C2 C3 C8 125.9(3) . . ?
C4 C3 Co2 71.44(18) . . ?
C2 C3 Co2 71.39(18) . . ?
C8 C3 Co2 126.6(2) . . ?
C4 C5 C1 107.8(3) . . ?
C4 C5 C10 127.2(3) . . ?
C1 C5 C10 125.0(3) . . ?
C4 C5 Co2 70.31(18) . . ?
C1 C5 Co2 69.45(18) . . ?
C10 C5 Co2 126.1(2) . . ?
C13 C14 C12 107.6(3) . . ?
C13 C14 C19 125.6(3) . . ?
C12 C14 C19 126.5(3) . . ?
C13 C14 Co1 71.93(17) . . ?
C12 C14 Co1 71.12(18) . . ?
C19 C14 Co1 127.7(2) . . ?
C3 C4 C5 108.0(3) . . ?
C3 C4 C9 125.1(3) . . ?
C5 C4 C9 126.8(3) . . ?
C3 C4 Co2 67.87(17) . . ?
C5 C4 Co2 69.99(18) . . ?
C9 C4 Co2 130.2(2) . . ?
C13 C15 C11 107.6(3) . . ?
C13 C15 C20 127.1(3) . . ?
C11 C15 C20 125.3(3) . . ?
C13 C15 Co1 71.09(18) . . ?
C11 C15 Co1 70.02(18) . . ?
C20 C15 Co1 124.0(2) . . ?
C11 C12 C14 108.0(3) . . ?
C11 C12 C17 127.1(3) . . ?
C14 C12 C17 124.8(3) . . ?
C11 C12 Co1 70.32(18) . . ?
C14 C12 Co1 68.13(17) . . ?
C17 C12 Co1 128.8(2) . . ?
N1 C26 C27 112.0(3) . . ?
C26 C27 C28 112.4(3) . . ?
C1 C2 C3 108.2(3) . . ?
C1 C2 C7 126.5(3) . . ?
C3 C2 C7 125.3(3) . . ?
C1 C2 Co2 69.88(18) . . ?
C3 C2 Co2 68.07(17) . . ?
C7 C2 Co2 129.2(2) . . ?
C24 C23 S1 113.5(3) . . ?
C22 C21 S2 112.2(3) . . ?
C12 C11 C15 108.4(3) . . ?
C12 C11 C16 126.9(3) . . ?
C15 C11 C16 124.7(3) . . ?
C12 C11 Co1 70.24(18) . . ?
C15 C11 Co1 69.41(18) . . ?
C16 C11 Co1 125.4(2) . . ?
C2 C1 C5 108.2(3) . . ?
C2 C1 C6 126.7(3) . . ?
C5 C1 C6 125.1(3) . . ?
C2 C1 Co2 70.47(18) . . ?
C5 C1 Co2 69.99(17) . . ?
C6 C1 Co2 125.9(2) . . ?
C15 C13 C14 108.1(3) . . ?
C15 C13 C18 127.2(3) . . ?
C14 C13 C18 124.6(3) . . ?
C15 C13 Co1 69.28(17) . . ?
C14 C13 Co1 67.68(17) . . ?
C18 C13 Co1 130.8(2) . . ?
C29 C28 C27 114.2(4) . . ?

_refine_diff_density_max         1.139
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.086



####################################################################### 
# 
# 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_1_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1904425'
loop_
_audit_author_name
_audit_author_address
'Li Jianzhe'
;Dalian University of Technology
China
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H45 Co2 F6 N0 O3 P S2'
_chemical_formula_weight         744.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.6079(6)
_cell_length_b                   14.3633(10)
_cell_length_c                   25.9474(19)
_cell_angle_alpha                90
_cell_angle_beta                 96.4298(14)
_cell_angle_gamma                90
_cell_volume                     3187.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    9790
_cell_measurement_theta_min      2.7716
_cell_measurement_theta_max      27.5057

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   0.6512
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.285
_shelx_estimated_absorpt_T_min   0.707
_shelx_estimated_absorpt_T_max   0.765
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31471
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.772
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5577
_reflns_number_gt                5321
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_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)+(0.0560P)²+7.7019P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5577
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1137
_refine_ls_wR_factor_gt          0.1128
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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 0.42999(5) 0.88592(3) 0.35123(2) 0.01965(13) Uani 1 1 d . . . . .
Co2 Co 0.45352(5) 0.68661(3) 0.40534(2) 0.01975(13) Uani 1 1 d . . . . .
S1 S 0.56910(9) 0.82634(5) 0.42227(3) 0.02261(18) Uani 1 1 d . . . . .
S2 S 0.25858(9) 0.77458(5) 0.36662(3) 0.02330(18) Uani 1 1 d . . . . .
O3 O 0.6470(3) 0.68573(17) 0.26889(9) 0.0338(6) Uani 1 1 d . . . . .
O2 O 0.5480(3) 0.66678(16) 0.34105(9) 0.0269(5) Uani 1 1 d . . . . .
O1 O 0.5377(3) 0.80923(15) 0.30334(8) 0.0248(5) Uani 1 1 d . . . . .
C25 C 0.5728(4) 0.7243(2) 0.30633(12) 0.0237(7) Uani 1 1 d . . . . .
C5 C 0.5639(4) 0.6250(3) 0.47227(14) 0.0345(8) Uani 1 1 d . . . . .
C6 C 0.7732(4) 0.8167(3) 0.40782(14) 0.0310(8) Uani 1 1 d . . . . .
H6A H 0.7975 0.7504 0.4020 0.037 Uiso 1 1 calc R U . . .
H6B H 0.7849 0.8509 0.3754 0.037 Uiso 1 1 calc R U . . .
C9 C 0.4092(5) 0.6558(3) 0.47907(14) 0.0381(9) Uani 1 1 d . . . . .
C10 C 0.5518(4) 0.5602(3) 0.43207(14) 0.0327(8) Uani 1 1 d . . . . .
C12 C 0.5028(4) 1.0218(2) 0.36859(13) 0.0290(7) Uani 1 1 d . . . . .
C13 C 0.3485(4) 0.9801(2) 0.29338(13) 0.0274(7) Uani 1 1 d . . . . .
C14 C 0.5045(4) 1.0052(2) 0.31511(13) 0.0265(7) Uani 1 1 d . . . . .
C16 C 0.3465(4) 1.0054(2) 0.38083(13) 0.0312(8) Uani 1 1 d . . . . .
C18 C 0.1898(4) 0.7240(3) 0.30297(14) 0.0351(8) Uani 1 1 d . . . . .
H18A H 0.1799 0.7742 0.2767 0.042 Uiso 1 1 calc R U . . .
H18B H 0.2691 0.6793 0.2932 0.042 Uiso 1 1 calc R U . . .
C26 C 0.6817(5) 0.7441(3) 0.22565(15) 0.0411(9) Uani 1 1 d . . . . .
H26A H 0.7693 0.7164 0.2092 0.049 Uiso 1 1 calc R U . . .
H26B H 0.7146 0.8066 0.2387 0.049 Uiso 1 1 calc R U . . .
C27 C 0.5425(6) 0.7531(3) 0.18636(15) 0.0452(10) Uani 1 1 d . . . . .
H27A H 0.5687 0.7926 0.1577 0.068 Uiso 1 1 calc R U . . .
H27B H 0.5109 0.6914 0.1730 0.068 Uiso 1 1 calc R U . . .
H27C H 0.4563 0.7814 0.2025 0.068 Uiso 1 1 calc R U . . .
C23 C 0.2894(6) 1.0186(3) 0.43294(17) 0.0533(12) Uani 1 1 d . . . . .
H23A H 0.3780 1.0336 0.4587 0.080 Uiso 1 1 calc R U . . .
H23B H 0.2134 1.0697 0.4310 0.080 Uiso 1 1 calc R U . . .
H23C H 0.2394 0.9611 0.4431 0.080 Uiso 1 1 calc R U . . .
C24 C 0.2521(4) 0.9828(2) 0.33358(15) 0.0309(8) Uani 1 1 d . . . . .
C46 C 0.6421(5) 1.0139(3) 0.28507(17) 0.0447(10) Uani 1 1 d . . . . .
H46A H 0.6105 0.9982 0.2486 0.067 Uiso 1 1 calc R U . . .
H46B H 0.6814 1.0779 0.2875 0.067 Uiso 1 1 calc R U . . .
H46C H 0.7247 0.9712 0.2994 0.067 Uiso 1 1 calc R U . . .
C29 C 0.6378(6) 1.0554(3) 0.40501(16) 0.0466(10) Uani 1 1 d . . . . .
H29A H 0.6058 1.0612 0.4399 0.070 Uiso 1 1 calc R U . . .
H29B H 0.7241 1.0107 0.4056 0.070 Uiso 1 1 calc R U . . .
H29C H 0.6721 1.1162 0.3934 0.070 Uiso 1 1 calc R U . . .
C30 C 0.3919(4) 0.5479(2) 0.41320(13) 0.0301(7) Uani 1 1 d . . . . .
C31 C 0.3007(6) 0.9597(3) 0.23722(14) 0.0458(10) Uani 1 1 d . . . . .
H31A H 0.3926 0.9627 0.2181 0.069 Uiso 1 1 calc R U . . .
H31B H 0.2547 0.8973 0.2337 0.069 Uiso 1 1 calc R U . . .
H31C H 0.2235 1.0059 0.2231 0.069 Uiso 1 1 calc R U . . .
C32 C 0.1278(5) 0.6064(4) 0.4419(2) 0.0707(18) Uani 1 1 d . . . . .
H32A H 0.0978 0.6521 0.4671 0.106 Uiso 1 1 calc R U . . .
H32B H 0.0815 0.6240 0.4070 0.106 Uiso 1 1 calc R U . . .
H32C H 0.0900 0.5447 0.4506 0.106 Uiso 1 1 calc R U . . .
C33 C 0.3312(7) 0.4834(3) 0.37009(18) 0.0647(15) Uani 1 1 d . . . . .
H33A H 0.4193 0.4532 0.3560 0.097 Uiso 1 1 calc R U . . .
H33B H 0.2645 0.4359 0.3835 0.097 Uiso 1 1 calc R U . . .
H33C H 0.2701 0.5190 0.3426 0.097 Uiso 1 1 calc R U . . .
C34 C 0.3661(9) 0.7241(3) 0.5187(2) 0.083(2) Uani 1 1 d . . . . .
H34A H 0.4614 0.7493 0.5379 0.124 Uiso 1 1 calc R U . . .
H34B H 0.3051 0.7750 0.5013 0.124 Uiso 1 1 calc R U . . .
H34C H 0.3036 0.6927 0.5428 0.124 Uiso 1 1 calc R U . . .
C37 C 0.8893(4) 0.8549(3) 0.45097(16) 0.0415(9) Uani 1 1 d . . . . .
H37A H 0.9957 0.8481 0.4414 0.062 Uiso 1 1 calc R U . . .
H37B H 0.8674 0.9209 0.4564 0.062 Uiso 1 1 calc R U . . .
H37C H 0.8800 0.8204 0.4830 0.062 Uiso 1 1 calc R U . . .
C39 C 0.0789(5) 0.9700(3) 0.3275(2) 0.0525(12) Uani 1 1 d . . . . .
H39A H 0.0400 0.9751 0.3615 0.079 Uiso 1 1 calc R U . . .
H39B H 0.0300 1.0182 0.3043 0.079 Uiso 1 1 calc R U . . .
H39C H 0.0530 0.9084 0.3127 0.079 Uiso 1 1 calc R U . . .
P1 P 0.02630(11) 0.77265(7) 0.12606(4) 0.0335(2) Uani 1 1 d . . . . .
F6 F 0.2072(3) 0.7961(2) 0.13440(11) 0.0669(8) Uani 1 1 d . . . . .
F5 F -0.1562(3) 0.7514(2) 0.11697(11) 0.0653(8) Uani 1 1 d . . . . .
F4 F 0.0019(4) 0.8555(3) 0.08653(17) 0.1024(15) Uani 1 1 d . . . . .
F3 F -0.0050(4) 0.8387(3) 0.17249(15) 0.0920(12) Uani 1 1 d . . . . .
F2 F 0.0542(4) 0.7053(3) 0.08058(15) 0.0970(13) Uani 1 1 d . . . . .
F1 F 0.0513(5) 0.6907(3) 0.16601(15) 0.0937(12) Uani 1 1 d . . . . .
C40 C 0.3025(4) 0.6043(3) 0.44349(15) 0.0338(8) Uani 1 1 d . . . . .
C42 C 0.6865(6) 0.5122(4) 0.4111(2) 0.0627(15) Uani 1 1 d . . . . .
H42A H 0.6467 0.4700 0.3830 0.094 Uiso 1 1 calc R U . . .
H42B H 0.7550 0.5588 0.3978 0.094 Uiso 1 1 calc R U . . .
H42D H 0.7458 0.4765 0.4389 0.094 Uiso 1 1 calc R U . . .
C43 C 0.7123(6) 0.6522(4) 0.5038(2) 0.0721(18) Uani 1 1 d . . . . .
H43A H 0.6902 0.6988 0.5296 0.108 Uiso 1 1 calc R U . . .
H43D H 0.7597 0.5972 0.5216 0.108 Uiso 1 1 calc R U . . .
H43B H 0.7847 0.6784 0.4811 0.108 Uiso 1 1 calc R U . . .
C41 C 0.0392(7) 0.6758(5) 0.3019(2) 0.091(2) Uani 1 1 d . . . . .
H41D H 0.0091 0.6505 0.2672 0.136 Uiso 1 1 calc R U . . .
H41A H 0.0485 0.6249 0.3272 0.136 Uiso 1 1 calc R U . . .
H41B H -0.0407 0.7199 0.3107 0.136 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.969(2) . ?
Co1 C16 2.043(3) . ?
Co1 C24 2.082(3) . ?
Co1 C12 2.084(3) . ?
Co1 C13 2.083(3) . ?
Co1 C14 2.088(3) . ?
Co1 S2 2.2419(9) . ?
Co1 S1 2.2517(9) . ?
Co2 O2 1.957(2) . ?
Co2 C9 2.041(3) . ?
Co2 C30 2.078(3) . ?
Co2 C5 2.081(3) . ?
Co2 C40 2.087(3) . ?
Co2 C10 2.088(3) . ?
Co2 S2 2.2459(9) . ?
Co2 S1 2.2611(9) . ?
S1 C6 1.842(3) . ?
S2 C18 1.841(4) . ?
O3 C25 1.341(4) . ?
O3 C26 1.458(4) . ?
O2 C25 1.258(4) . ?
O1 C25 1.257(4) . ?
C5 C10 1.393(6) . ?
C5 C9 1.433(6) . ?
C5 C43 1.490(6) . ?
C6 C37 1.518(5) . ?
C9 C40 1.432(6) . ?
C9 C34 1.498(5) . ?
C10 C30 1.420(5) . ?
C10 C42 1.503(5) . ?
C12 C14 1.410(5) . ?
C12 C16 1.436(5) . ?
C12 C29 1.493(5) . ?
C13 C24 1.404(5) . ?
C13 C14 1.443(5) . ?
C13 C31 1.498(5) . ?
C14 C46 1.494(5) . ?
C16 C24 1.430(5) . ?
C16 C23 1.502(5) . ?
C18 C41 1.467(6) . ?
C26 C27 1.490(6) . ?
C24 C39 1.493(5) . ?
C30 C40 1.414(5) . ?
C30 C33 1.501(6) . ?
C32 C40 1.500(5) . ?
P1 F1 1.567(3) . ?
P1 F2 1.565(3) . ?
P1 F4 1.570(3) . ?
P1 F3 1.580(3) . ?
P1 F6 1.584(3) . ?
P1 F5 1.592(3) . ?

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 C16 156.57(12) . . ?
O1 Co1 C24 128.47(13) . . ?
C16 Co1 C24 40.56(15) . . ?
O1 Co1 C12 120.60(12) . . ?
C16 Co1 C12 40.70(15) . . ?
C24 Co1 C12 67.50(14) . . ?
O1 Co1 C13 93.04(12) . . ?
C16 Co1 C13 67.74(13) . . ?
C24 Co1 C13 39.40(14) . . ?
C12 Co1 C13 67.43(13) . . ?
O1 Co1 C14 89.17(11) . . ?
C16 Co1 C14 67.56(14) . . ?
C24 Co1 C14 66.93(13) . . ?
C12 Co1 C14 39.51(13) . . ?
C13 Co1 C14 40.47(14) . . ?
O1 Co1 S2 94.55(7) . . ?
C16 Co1 S2 105.43(11) . . ?
C24 Co1 S2 91.92(10) . . ?
C12 Co1 S2 144.85(10) . . ?
C13 Co1 S2 114.61(10) . . ?
C14 Co1 S2 155.05(10) . . ?
O1 Co1 S1 93.39(7) . . ?
C16 Co1 S1 100.87(10) . . ?
C24 Co1 S1 138.14(11) . . ?
C12 Co1 S1 93.41(10) . . ?
C13 Co1 S1 160.39(10) . . ?
C14 Co1 S1 121.16(10) . . ?
S2 Co1 S1 83.30(3) . . ?
O2 Co2 C9 155.05(13) . . ?
O2 Co2 C30 94.55(12) . . ?
C9 Co2 C30 67.86(14) . . ?
O2 Co2 C5 117.06(13) . . ?
C9 Co2 C5 40.67(17) . . ?
C30 Co2 C5 66.95(14) . . ?
O2 Co2 C40 131.48(14) . . ?
C9 Co2 C40 40.59(16) . . ?
C30 Co2 C40 39.71(15) . . ?
C5 Co2 C40 67.29(14) . . ?
O2 Co2 C10 88.00(12) . . ?
C9 Co2 C10 67.13(15) . . ?
C30 Co2 C10 39.84(15) . . ?
C5 Co2 C10 39.04(15) . . ?
C40 Co2 C10 66.46(14) . . ?
O2 Co2 S2 93.53(7) . . ?
C9 Co2 S2 109.43(13) . . ?
C30 Co2 S2 113.39(11) . . ?
C5 Co2 S2 149.41(12) . . ?
C40 Co2 S2 93.27(10) . . ?
C10 Co2 S2 153.15(11) . . ?
O2 Co2 S1 94.53(7) . . ?
C9 Co2 S1 97.76(11) . . ?
C30 Co2 S1 160.69(10) . . ?
C5 Co2 S1 93.74(11) . . ?
C40 Co2 S1 133.99(12) . . ?
C10 Co2 S1 123.65(11) . . ?
S2 Co2 S1 82.99(3) . . ?
C6 S1 Co1 107.08(12) . . ?
C6 S1 Co2 107.61(12) . . ?
Co1 S1 Co2 89.78(3) . . ?
C18 S2 Co1 105.90(12) . . ?
C18 S2 Co2 109.18(13) . . ?
Co1 S2 Co2 90.42(3) . . ?
C25 O3 C26 118.4(3) . . ?
C25 O2 Co2 129.4(2) . . ?
C25 O1 Co1 129.1(2) . . ?
O1 C25 O2 128.5(3) . . ?
O1 C25 O3 119.1(3) . . ?
O2 C25 O3 112.3(3) . . ?
C10 C5 C9 107.8(3) . . ?
C10 C5 C43 125.0(4) . . ?
C9 C5 C43 127.1(4) . . ?
C10 C5 Co2 70.8(2) . . ?
C9 C5 Co2 68.2(2) . . ?
C43 C5 Co2 129.1(3) . . ?
C37 C6 S1 112.8(3) . . ?
C40 C9 C5 107.4(3) . . ?
C40 C9 C34 126.2(5) . . ?
C5 C9 C34 126.3(5) . . ?
C40 C9 Co2 71.43(19) . . ?
C5 C9 Co2 71.2(2) . . ?
C34 C9 Co2 126.0(3) . . ?
C5 C10 C30 109.3(3) . . ?
C5 C10 C42 125.6(4) . . ?
C30 C10 C42 125.2(4) . . ?
C5 C10 Co2 70.2(2) . . ?
C30 C10 Co2 69.67(19) . . ?
C42 C10 Co2 125.4(3) . . ?
C14 C12 C16 107.6(3) . . ?
C14 C12 C29 125.8(4) . . ?
C16 C12 C29 126.5(3) . . ?
C14 C12 Co1 70.39(18) . . ?
C16 C12 Co1 68.12(19) . . ?
C29 C12 Co1 129.3(3) . . ?
C24 C13 C14 107.7(3) . . ?
C24 C13 C31 127.4(4) . . ?
C14 C13 C31 124.8(3) . . ?
C24 C13 Co1 70.23(19) . . ?
C14 C13 Co1 69.93(18) . . ?
C31 C13 Co1 127.4(2) . . ?
C12 C14 C13 108.4(3) . . ?
C12 C14 C46 126.6(3) . . ?
C13 C14 C46 125.1(3) . . ?
C12 C14 Co1 70.10(18) . . ?
C13 C14 Co1 69.60(18) . . ?
C46 C14 Co1 127.2(3) . . ?
C24 C16 C12 107.7(3) . . ?
C24 C16 C23 126.0(4) . . ?
C12 C16 C23 126.0(4) . . ?
C24 C16 Co1 71.17(19) . . ?
C12 C16 Co1 71.18(19) . . ?
C23 C16 Co1 127.5(3) . . ?
C41 C18 S2 113.4(3) . . ?
O3 C26 C27 111.0(3) . . ?
C13 C24 C16 108.5(3) . . ?
C13 C24 C39 125.7(4) . . ?
C16 C24 C39 125.7(4) . . ?
C13 C24 Co1 70.36(19) . . ?
C16 C24 Co1 68.27(19) . . ?
C39 C24 Co1 130.0(3) . . ?
C40 C30 C10 107.7(3) . . ?
C40 C30 C33 127.0(4) . . ?
C10 C30 C33 125.2(4) . . ?
C40 C30 Co2 70.5(2) . . ?
C10 C30 Co2 70.5(2) . . ?
C33 C30 Co2 126.2(3) . . ?
F1 P1 F2 90.8(3) . . ?
F1 P1 F4 179.3(3) . . ?
F2 P1 F4 89.8(3) . . ?
F1 P1 F3 88.2(2) . . ?
F2 P1 F3 178.5(2) . . ?
F4 P1 F3 91.2(3) . . ?
F1 P1 F6 90.5(2) . . ?
F2 P1 F6 90.15(19) . . ?
F4 P1 F6 89.19(17) . . ?
F3 P1 F6 91.00(18) . . ?
F1 P1 F5 90.8(2) . . ?
F2 P1 F5 90.12(18) . . ?
F4 P1 F5 89.48(18) . . ?
F3 P1 F5 88.75(18) . . ?
F6 P1 F5 178.65(19) . . ?
C30 C40 C9 107.7(3) . . ?
C30 C40 C32 127.0(4) . . ?
C9 C40 C32 125.1(4) . . ?
C30 C40 Co2 69.80(19) . . ?
C9 C40 Co2 67.99(19) . . ?
C32 C40 Co2 130.6(3) . . ?

_refine_diff_density_max         0.609
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.076



####################################################################### 
# 
# 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_2_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1904423'
loop_
_audit_author_name
_audit_author_address
'jianzhe li'
;Dalian University of Technology
China
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H41 B Co2 F4 O3 S2'
_chemical_formula_weight         658.37

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.5950(5)
_cell_length_b                   11.9610(7)
_cell_length_c                   14.2279(8)
_cell_angle_alpha                76.4760(10)
_cell_angle_beta                 86.4300(10)
_cell_angle_gamma                88.2390(10)
_cell_volume                     1419.18(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9860
_cell_measurement_theta_min      2.9746
_cell_measurement_theta_max      32.3989

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_F_000             684
_exptl_transmission_factor_min   0.6389
_exptl_transmission_factor_max   0.7464
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    1.368
_shelx_estimated_absorpt_T_min   0.669
_shelx_estimated_absorpt_T_max   0.735
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31858
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.975
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4965
_reflns_number_gt                4763
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0556P)²+2.4241P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4965
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0968
_refine_ls_wR_factor_gt          0.0959
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
Co2 Co 0.06614(4) 0.69100(3) 0.16727(2) 0.01352(11) Uani 1 1 d . . . . .
Co1 Co 0.06261(4) 0.80845(3) 0.34745(2) 0.01358(11) Uani 1 1 d . . . . .
S2 S 0.17196(7) 0.84895(5) 0.19541(4) 0.01630(14) Uani 1 1 d . . . . .
S1 S -0.11664(7) 0.72577(5) 0.27779(4) 0.01577(14) Uani 1 1 d . . . . .
O2 O 0.1867(2) 0.58526(15) 0.26187(12) 0.0192(4) Uani 1 1 d . . . . .
O3 O 0.2995(2) 0.49908(16) 0.39551(13) 0.0234(4) Uani 1 1 d . . . . .
H3A H 0.3171 0.4510 0.3613 0.035 Uiso 1 1 calc R U . . .
O1 O 0.1844(2) 0.66615(15) 0.39057(12) 0.0192(4) Uani 1 1 d . . . . .
F4 F 0.3730(3) 0.33769(18) 0.29315(16) 0.0543(6) Uani 1 1 d . . . . .
F3 F 0.4155(3) 0.2646(2) 0.16210(16) 0.0602(6) Uani 1 1 d . . . . .
F2 F 0.5284(3) 0.1827(2) 0.2989(2) 0.0681(7) Uani 1 1 d . . . . .
C15 C 0.0228(3) 0.5579(2) 0.10171(18) 0.0203(5) Uani 1 1 d . . . . .
C12 C -0.0275(3) 0.7501(2) 0.03536(18) 0.0195(5) Uani 1 1 d . . . . .
C25 C 0.2184(3) 0.5888(2) 0.34599(18) 0.0167(5) Uani 1 1 d . . . . .
C14 C 0.1683(3) 0.6124(2) 0.06234(18) 0.0188(5) Uani 1 1 d . . . . .
C17 C -0.1165(4) 0.8598(3) -0.0016(2) 0.0313(6) Uani 1 1 d . . . . .
H17A H -0.0433 0.9211 -0.0308 0.047 Uiso 1 1 calc R U . . .
H17B H -0.1865 0.8489 -0.0504 0.047 Uiso 1 1 calc R U . . .
H17C H -0.1778 0.8809 0.0522 0.047 Uiso 1 1 calc R U . . .
C4 C 0.0353(3) 0.8221(2) 0.49101(18) 0.0223(6) Uani 1 1 d . . . . .
C11 C -0.0975(3) 0.6428(2) 0.08237(18) 0.0199(5) Uani 1 1 d . . . . .
C13 C 0.1369(3) 0.7295(2) 0.02032(17) 0.0188(5) Uani 1 1 d . . . . .
C19 C 0.3252(3) 0.5550(3) 0.0660(2) 0.0286(6) Uani 1 1 d . . . . .
H19A H 0.3150 0.4737 0.0990 0.043 Uiso 1 1 calc R U . . .
H19B H 0.3699 0.5611 -0.0001 0.043 Uiso 1 1 calc R U . . .
H19C H 0.3937 0.5924 0.1014 0.043 Uiso 1 1 calc R U . . .
C5 C 0.1629(3) 0.8904(2) 0.4419(2) 0.0249(6) Uani 1 1 d . . . . .
C2 C -0.0591(3) 0.9530(2) 0.36220(19) 0.0239(6) Uani 1 1 d . . . . .
C21 C -0.1634(3) 0.5867(2) 0.3607(2) 0.0256(6) Uani 1 1 d . . . . .
H21A H -0.1040 0.5249 0.3380 0.031 Uiso 1 1 calc R U . . .
H21B H -0.1300 0.5871 0.4259 0.031 Uiso 1 1 calc R U . . .
C18 C 0.2533(3) 0.8143(3) -0.0341(2) 0.0283(6) Uani 1 1 d . . . . .
H18A H 0.2019 0.8894 -0.0556 0.042 Uiso 1 1 calc R U . . .
H18B H 0.3365 0.8210 0.0083 0.042 Uiso 1 1 calc R U . . .
H18C H 0.2979 0.7882 -0.0905 0.042 Uiso 1 1 calc R U . . .
C3 C -0.1016(3) 0.8610(2) 0.44332(19) 0.0218(6) Uani 1 1 d . . . . .
C20 C 0.0055(4) 0.4347(2) 0.1539(2) 0.0287(6) Uani 1 1 d . . . . .
H20A H 0.1079 0.3961 0.1566 0.043 Uiso 1 1 calc R U . . .
H20B H -0.0387 0.4304 0.2198 0.043 Uiso 1 1 calc R U . . .
H20C H -0.0641 0.3969 0.1194 0.043 Uiso 1 1 calc R U . . .
C24 C 0.4791(4) 0.9216(3) 0.1529(3) 0.0449(9) Uani 1 1 d . . . . .
H24A H 0.5900 0.9021 0.1603 0.067 Uiso 1 1 calc R U . . .
H24B H 0.4581 0.9404 0.0840 0.067 Uiso 1 1 calc R U . . .
H24C H 0.4522 0.9880 0.1804 0.067 Uiso 1 1 calc R U . . .
C23 C 0.3824(3) 0.8205(3) 0.2052(2) 0.0279(6) Uani 1 1 d . . . . .
H23A H 0.4059 0.8008 0.2744 0.033 Uiso 1 1 calc R U . . .
H23B H 0.4119 0.7533 0.1781 0.033 Uiso 1 1 calc R U . . .
C16 C -0.2694(3) 0.6277(3) 0.1012(2) 0.0301(6) Uani 1 1 d . . . . .
H16A H -0.3229 0.7021 0.0801 0.045 Uiso 1 1 calc R U . . .
H16B H -0.3051 0.5737 0.0652 0.045 Uiso 1 1 calc R U . . .
H16C H -0.2929 0.5973 0.1706 0.045 Uiso 1 1 calc R U . . .
C22 C -0.3361(4) 0.5606(3) 0.3676(2) 0.0382(8) Uani 1 1 d . . . . .
H22A H -0.3549 0.4860 0.4124 0.057 Uiso 1 1 calc R U . . .
H22B H -0.3955 0.6207 0.3913 0.057 Uiso 1 1 calc R U . . .
H22C H -0.3694 0.5584 0.3034 0.057 Uiso 1 1 calc R U . . .
C9 C 0.0486(5) 0.7231(3) 0.5776(2) 0.0456(9) Uani 1 1 d . . . . .
H9A H 0.1570 0.7145 0.5962 0.068 Uiso 1 1 calc R U . . .
H9B H -0.0189 0.7380 0.6316 0.068 Uiso 1 1 calc R U . . .
H9C H 0.0165 0.6523 0.5613 0.068 Uiso 1 1 calc R U . . .
C1 C 0.1034(4) 0.9736(2) 0.3648(2) 0.0270(6) Uani 1 1 d . . . . .
F1 F 0.6066(4) 0.3566(3) 0.2104(3) 0.0982(11) Uani 1 1 d . . . . .
C10 C 0.3293(4) 0.8746(4) 0.4699(3) 0.0530(11) Uani 1 1 d . . . . .
H10A H 0.3369 0.8101 0.5264 0.080 Uiso 1 1 calc R U . . .
H10B H 0.3953 0.8587 0.4157 0.080 Uiso 1 1 calc R U . . .
H10C H 0.3641 0.9449 0.4858 0.080 Uiso 1 1 calc R U . . .
C7 C -0.1667(5) 1.0210(3) 0.2907(3) 0.0524(11) Uani 1 1 d . . . . .
H7A H -0.1072 1.0786 0.2427 0.079 Uiso 1 1 calc R U . . .
H7B H -0.2168 0.9693 0.2580 0.079 Uiso 1 1 calc R U . . .
H7C H -0.2466 1.0597 0.3245 0.079 Uiso 1 1 calc R U . . .
C8 C -0.2624(4) 0.8172(4) 0.4726(3) 0.0459(9) Uani 1 1 d . . . . .
H8A H -0.3355 0.8597 0.4264 0.069 Uiso 1 1 calc R U . . .
H8B H -0.2646 0.7352 0.4732 0.069 Uiso 1 1 calc R U . . .
H8C H -0.2925 0.8281 0.5375 0.069 Uiso 1 1 calc R U . . .
C6 C 0.1917(6) 1.0686(3) 0.2982(3) 0.0558(12) Uani 1 1 d . . . . .
H6A H 0.1217 1.1136 0.2512 0.084 Uiso 1 1 calc R U . . .
H6B H 0.2340 1.1184 0.3357 0.084 Uiso 1 1 calc R U . . .
H6C H 0.2774 1.0360 0.2638 0.084 Uiso 1 1 calc R U . . .
B1 B 0.4847(4) 0.2856(3) 0.2414(3) 0.0337(8) 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
Co2 O2 1.9448(17) . ?
Co2 C12 2.050(2) . ?
Co2 C15 2.078(2) . ?
Co2 C14 2.080(2) . ?
Co2 C13 2.088(2) . ?
Co2 C11 2.087(2) . ?
Co2 S2 2.2497(7) . ?
Co2 S1 2.2521(7) . ?
Co1 O1 1.9624(18) . ?
Co1 C2 2.040(3) . ?
Co1 C3 2.086(3) . ?
Co1 C5 2.079(3) . ?
Co1 C1 2.089(3) . ?
Co1 C4 2.085(3) . ?
Co1 S1 2.2530(7) . ?
Co1 S2 2.2543(7) . ?
S2 C23 1.838(3) . ?
S1 C21 1.839(3) . ?
O2 C25 1.254(3) . ?
O3 C25 1.340(3) . ?
O1 C25 1.257(3) . ?
F4 B1 1.394(4) . ?
F3 B1 1.384(5) . ?
F2 B1 1.365(4) . ?
C15 C11 1.421(4) . ?
C15 C14 1.448(4) . ?
C15 C20 1.493(4) . ?
C12 C11 1.432(4) . ?
C12 C13 1.439(4) . ?
C12 C17 1.499(4) . ?
C14 C13 1.413(4) . ?
C14 C19 1.493(4) . ?
C4 C3 1.407(4) . ?
C4 C5 1.432(4) . ?
C4 C9 1.503(4) . ?
C11 C16 1.494(4) . ?
C13 C18 1.493(4) . ?
C5 C1 1.409(4) . ?
C5 C10 1.502(4) . ?
C2 C3 1.434(4) . ?
C2 C1 1.429(4) . ?
C2 C7 1.495(4) . ?
C21 C22 1.518(4) . ?
C3 C8 1.493(4) . ?
C24 C23 1.507(4) . ?
C1 C6 1.492(4) . ?
F1 B1 1.354(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co2 C12 154.94(9) . . ?
O2 Co2 C15 89.72(9) . . ?
C12 Co2 C15 68.07(10) . . ?
O2 Co2 C14 87.90(9) . . ?
C12 Co2 C14 67.81(10) . . ?
C15 Co2 C14 40.75(10) . . ?
O2 Co2 C13 121.06(9) . . ?
C12 Co2 C13 40.67(10) . . ?
C15 Co2 C13 67.70(10) . . ?
C14 Co2 C13 39.63(10) . . ?
O2 Co2 C11 125.18(9) . . ?
C12 Co2 C11 40.49(10) . . ?
C15 Co2 C11 39.88(10) . . ?
C14 Co2 C11 67.43(10) . . ?
C13 Co2 C11 67.57(10) . . ?
O2 Co2 S2 93.99(6) . . ?
C12 Co2 S2 103.35(8) . . ?
C15 Co2 S2 160.61(8) . . ?
C14 Co2 S2 120.30(8) . . ?
C13 Co2 S2 94.28(7) . . ?
C11 Co2 S2 140.83(8) . . ?
O2 Co2 S1 94.29(6) . . ?
C12 Co2 S1 105.77(7) . . ?
C15 Co2 S1 116.56(8) . . ?
C14 Co2 S1 157.27(8) . . ?
C13 Co2 S1 144.65(7) . . ?
C11 Co2 S1 93.27(7) . . ?
S2 Co2 S1 82.17(2) . . ?
O1 Co1 C2 156.15(9) . . ?
O1 Co1 C3 119.77(9) . . ?
C2 Co1 C3 40.65(11) . . ?
O1 Co1 C5 93.21(9) . . ?
C2 Co1 C5 67.75(11) . . ?
C3 Co1 C5 67.34(10) . . ?
O1 Co1 C1 129.07(11) . . ?
C2 Co1 C1 40.47(12) . . ?
C3 Co1 C1 67.36(11) . . ?
C5 Co1 C1 39.50(12) . . ?
O1 Co1 C4 88.86(9) . . ?
C2 Co1 C4 67.36(11) . . ?
C3 Co1 C4 39.41(11) . . ?
C5 Co1 C4 40.23(11) . . ?
C1 Co1 C4 66.67(11) . . ?
O1 Co1 S1 94.66(5) . . ?
C2 Co1 S1 99.55(8) . . ?
C3 Co1 S1 93.55(8) . . ?
C5 Co1 S1 160.76(8) . . ?
C1 Co1 S1 136.27(9) . . ?
C4 Co1 S1 122.40(8) . . ?
O1 Co1 S2 94.88(5) . . ?
C2 Co1 S2 105.94(8) . . ?
C3 Co1 S2 145.34(8) . . ?
C5 Co1 S2 114.74(8) . . ?
C1 Co1 S2 92.30(8) . . ?
C4 Co1 S2 154.95(8) . . ?
S1 Co1 S2 82.05(2) . . ?
C23 S2 Co2 107.39(10) . . ?
C23 S2 Co1 106.89(10) . . ?
Co2 S2 Co1 90.43(2) . . ?
C21 S1 Co2 107.10(9) . . ?
C21 S1 Co1 107.00(10) . . ?
Co2 S1 Co1 90.40(2) . . ?
C25 O2 Co2 130.69(16) . . ?
C25 O1 Co1 128.55(16) . . ?
C11 C15 C14 107.5(2) . . ?
C11 C15 C20 127.1(3) . . ?
C14 C15 C20 125.4(2) . . ?
C11 C15 Co2 70.39(14) . . ?
C14 C15 Co2 69.68(14) . . ?
C20 C15 Co2 124.75(18) . . ?
C11 C12 C13 108.0(2) . . ?
C11 C12 C17 124.6(2) . . ?
C13 C12 C17 127.1(2) . . ?
C11 C12 Co2 71.15(14) . . ?
C13 C12 Co2 71.10(14) . . ?
C17 C12 Co2 128.99(19) . . ?
O2 C25 O1 128.4(2) . . ?
O2 C25 O3 116.5(2) . . ?
O1 C25 O3 115.0(2) . . ?
C13 C14 C15 108.5(2) . . ?
C13 C14 C19 125.7(2) . . ?
C15 C14 C19 125.8(2) . . ?
C13 C14 Co2 70.51(14) . . ?
C15 C14 Co2 69.57(14) . . ?
C19 C14 Co2 125.45(18) . . ?
C3 C4 C5 108.9(2) . . ?
C3 C4 C9 126.2(3) . . ?
C5 C4 C9 124.9(3) . . ?
C3 C4 Co1 70.34(15) . . ?
C5 C4 Co1 69.65(15) . . ?
C9 C4 Co1 124.66(19) . . ?
C15 C11 C12 108.2(2) . . ?
C15 C11 C16 128.2(3) . . ?
C12 C11 C16 123.5(2) . . ?
C15 C11 Co2 69.73(14) . . ?
C12 C11 Co2 68.36(14) . . ?
C16 C11 Co2 129.81(18) . . ?
C14 C13 C12 107.8(2) . . ?
C14 C13 C18 125.6(2) . . ?
C12 C13 C18 126.5(2) . . ?
C14 C13 Co2 69.86(14) . . ?
C12 C13 Co2 68.23(14) . . ?
C18 C13 Co2 129.59(19) . . ?
C1 C5 C4 107.7(2) . . ?
C1 C5 C10 127.2(3) . . ?
C4 C5 C10 125.1(3) . . ?
C1 C5 Co1 70.65(15) . . ?
C4 C5 Co1 70.12(15) . . ?
C10 C5 Co1 125.1(2) . . ?
C3 C2 C1 108.0(2) . . ?
C3 C2 C7 126.4(3) . . ?
C1 C2 C7 125.6(3) . . ?
C3 C2 Co1 71.42(15) . . ?
C1 C2 Co1 71.64(15) . . ?
C7 C2 Co1 125.4(2) . . ?
C22 C21 S1 112.7(2) . . ?
C4 C3 C2 107.3(2) . . ?
C4 C3 C8 126.7(3) . . ?
C2 C3 C8 126.0(3) . . ?
C4 C3 Co1 70.25(15) . . ?
C2 C3 Co1 67.92(14) . . ?
C8 C3 Co1 128.2(2) . . ?
C24 C23 S2 112.7(2) . . ?
C5 C1 C2 108.0(2) . . ?
C5 C1 C6 126.6(3) . . ?
C2 C1 C6 125.4(3) . . ?
C5 C1 Co1 69.85(15) . . ?
C2 C1 Co1 67.89(15) . . ?
C6 C1 Co1 128.8(2) . . ?
F1 B1 F2 112.6(3) . . ?
F1 B1 F3 109.3(3) . . ?
F2 B1 F3 108.5(3) . . ?
F1 B1 F4 110.2(3) . . ?
F2 B1 F4 108.6(3) . . ?
F3 B1 F4 107.7(3) . . ?

_refine_diff_density_max         0.618
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.075



