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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1990564'
loop_
_audit_author_name
_audit_author_address
'jianzhe li'
;Dalian University of Technology
China
;
_audit_update_record             
;
2020-07-10 deposited with the CCDC.	2020-07-15 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 H42 Co2 I N O S2'
_chemical_formula_weight         681.47

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'
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'
I I -0.4742 1.8119 '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                   8.5554(4)
_cell_length_b                   11.8305(5)
_cell_length_c                   14.1576(6)
_cell_angle_alpha                75.2970(14)
_cell_angle_beta                 86.9868(14)
_cell_angle_gamma                88.2112(13)
_cell_volume                     1383.88(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9127
_cell_measurement_theta_min      2.5934
_cell_measurement_theta_max      27.4958

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_F_000             692
_exptl_transmission_factor_min   0.6061
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    2.483
_shelx_estimated_absorpt_T_min   0.543
_shelx_estimated_absorpt_T_max   0.576
_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            17695
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0334
_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         2.384
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_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             4828
_reflns_number_gt                4629
_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)+(0.0417P)²+3.7027P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4828
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0764
_refine_ls_wR_factor_gt          0.0755
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_restrained_S_all      0.924
_refine_ls_shift/su_max          0.002
_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 -0.94374(4) -1.18249(3) 1.34068(2) 0.01146(10) Uani 1 1 d . . . . .
Co2 Co -0.92986(4) -1.30850(3) 1.17413(2) 0.01119(10) Uani 1 1 d . . . . .
O1 O -0.8239(2) -1.32794(17) 1.36114(14) 0.0168(4) Uani 1 1 d . . . . .
C25 C -0.8187(3) -1.3777(2) 1.2903(2) 0.0146(5) Uani 1 1 d . . . . .
C4 C -1.0891(3) -1.0582(2) 1.3796(2) 0.0171(6) Uani 1 1 d . . . . .
C5 C -1.0772(4) -1.1579(3) 1.4618(2) 0.0196(6) Uani 1 1 d . . . . .
N1 N -0.7310(3) -1.4748(2) 1.3062(2) 0.0225(5) Uani 1 1 d . . . . .
C3 C -0.9368(3) -1.0113(2) 1.3545(2) 0.0175(6) Uani 1 1 d . . . . .
C12 C -0.8782(4) -1.2650(2) 1.0218(2) 0.0180(6) Uani 1 1 d . . . . .
C1 C -0.9175(4) -1.1741(3) 1.4840(2) 0.0210(6) Uani 1 1 d . . . . .
C14 C -0.9385(3) -1.4517(2) 1.1125(2) 0.0167(6) Uani 1 1 d . . . . .
C15 C -1.0798(3) -1.3837(3) 1.0957(2) 0.0186(6) Uani 1 1 d . . . . .
C2 C -0.8290(3) -1.0845(3) 1.4171(2) 0.0193(6) Uani 1 1 d . . . . .
C13 C -0.8123(3) -1.3772(2) 1.0679(2) 0.0169(6) Uani 1 1 d . . . . .
C11 C -1.0422(3) -1.2679(3) 1.0409(2) 0.0182(6) Uani 1 1 d . . . . .
C18 C -0.6428(4) -1.4100(3) 1.0585(2) 0.0253(6) Uani 1 1 d . . . . .
H18A H -0.5837 -1.3407 1.0246 0.038 Uiso 1 1 calc R U . . .
H18B H -0.6026 -1.4416 1.1237 0.038 Uiso 1 1 calc R U . . .
H18C H -0.6312 -1.4693 1.0211 0.038 Uiso 1 1 calc R U . . .
C19 C -0.9318(4) -1.5805(3) 1.1585(2) 0.0253(7) Uani 1 1 d . . . . .
H19A H -0.8224 -1.6076 1.1623 0.038 Uiso 1 1 calc R U . . .
H19B H -0.9813 -1.5966 1.2244 0.038 Uiso 1 1 calc R U . . .
H19C H -0.9875 -1.6216 1.1188 0.038 Uiso 1 1 calc R U . . .
C8 C -0.9026(4) -0.9020(3) 1.2768(2) 0.0300(7) Uani 1 1 d . . . . .
H8A H -0.7901 -0.8871 1.2727 0.045 Uiso 1 1 calc R U . . .
H8B H -0.9348 -0.9111 1.2138 0.045 Uiso 1 1 calc R U . . .
H8C H -0.9605 -0.8360 1.2929 0.045 Uiso 1 1 calc R U . . .
C20 C -1.2424(4) -1.4269(3) 1.1227(3) 0.0326(8) Uani 1 1 d . . . . .
H20A H -1.3174 -1.3620 1.1027 0.049 Uiso 1 1 calc R U . . .
H20B H -1.2628 -1.4879 1.0895 0.049 Uiso 1 1 calc R U . . .
H20C H -1.2535 -1.4593 1.1936 0.049 Uiso 1 1 calc R U . . .
C10 C -1.2113(5) -1.2261(3) 1.5166(3) 0.0358(8) Uani 1 1 d . . . . .
H10A H -1.3088 -1.1961 1.4850 0.054 Uiso 1 1 calc R U . . .
H10B H -1.1963 -1.3086 1.5169 0.054 Uiso 1 1 calc R U . . .
H10C H -1.2173 -1.2183 1.5840 0.054 Uiso 1 1 calc R U . . .
C17 C -0.7863(4) -1.1652(3) 0.9595(2) 0.0281(7) Uani 1 1 d . . . . .
H17A H -0.6748 -1.1871 0.9592 0.042 Uiso 1 1 calc R U . . .
H17B H -0.8221 -1.1467 0.8926 0.042 Uiso 1 1 calc R U . . .
H17C H -0.8017 -1.0966 0.9861 0.042 Uiso 1 1 calc R U . . .
C9 C -1.2355(4) -1.0078(3) 1.3312(3) 0.0303(7) Uani 1 1 d . . . . .
H9A H -1.3244 -1.0561 1.3618 0.045 Uiso 1 1 calc R U . . .
H9B H -1.2528 -0.9281 1.3385 0.045 Uiso 1 1 calc R U . . .
H9C H -1.2252 -1.0061 1.2616 0.045 Uiso 1 1 calc R U . . .
C7 C -0.6561(4) -1.0687(4) 1.4183(3) 0.0357(8) Uani 1 1 d . . . . .
H7A H -0.6116 -1.1322 1.4689 0.053 Uiso 1 1 calc R U . . .
H7B H -0.6071 -1.0699 1.3544 0.053 Uiso 1 1 calc R U . . .
H7C H -0.6364 -0.9936 1.4325 0.053 Uiso 1 1 calc R U . . .
C16 C -1.1603(4) -1.1721(3) 1.0062(2) 0.0311(7) Uani 1 1 d . . . . .
H16A H -1.2651 -1.1996 1.0310 0.047 Uiso 1 1 calc R U . . .
H16B H -1.1361 -1.1042 1.0302 0.047 Uiso 1 1 calc R U . . .
H16C H -1.1570 -1.1499 0.9345 0.047 Uiso 1 1 calc R U . . .
C6 C -0.8495(5) -1.2717(3) 1.5612(2) 0.0370(9) Uani 1 1 d . . . . .
H6A H -0.7361 -1.2622 1.5613 0.055 Uiso 1 1 calc R U . . .
H6B H -0.8971 -1.2698 1.6253 0.055 Uiso 1 1 calc R U . . .
H6C H -0.8709 -1.3467 1.5474 0.055 Uiso 1 1 calc R U . . .
I1 I -0.50664(2) -1.28294(2) 0.75125(2) 0.02632(9) Uani 1 1 d . . . . .
S1 S -0.84208(8) -1.13721(5) 1.18584(5) 0.01362(14) Uani 1 1 d . . . . .
S2 S -1.12611(7) -1.26791(6) 1.27258(5) 0.01458(14) Uani 1 1 d . . . . .
C21 C -0.6280(3) -1.1524(3) 1.1907(2) 0.0209(6) Uani 1 1 d . . . . .
H21A H -0.6000 -1.1849 1.2594 0.025 Uiso 1 1 calc R U . . .
H21B H -0.5904 -1.2084 1.1528 0.025 Uiso 1 1 calc R U . . .
C22 C -0.5464(4) -1.0370(3) 1.1502(3) 0.0288(7) Uani 1 1 d . . . . .
H22A H -0.4329 -1.0495 1.1543 0.043 Uiso 1 1 calc R U . . .
H22B H -0.5719 -1.0052 1.0817 0.043 Uiso 1 1 calc R U . . .
H22C H -0.5815 -0.9817 1.1883 0.043 Uiso 1 1 calc R U . . .
C23 C -1.1776(4) -1.4074(3) 1.3589(2) 0.0254(7) Uani 1 1 d . . . . .
H23A H -1.1379 -1.4726 1.3316 0.031 Uiso 1 1 calc R U . . .
H23B H -1.1256 -1.4137 1.4209 0.031 Uiso 1 1 calc R U . . .
C24 C -1.3530(4) -1.4190(4) 1.3798(3) 0.0387(9) Uani 1 1 d . . . . .
H24A H -1.3750 -1.4944 1.4260 0.058 Uiso 1 1 calc R U . . .
H24B H -1.3926 -1.3556 1.4082 0.058 Uiso 1 1 calc R U . . .
H24C H -1.4048 -1.4144 1.3188 0.058 Uiso 1 1 calc R U . . .
H102 H -0.716(5) -1.513(4) 1.267(3) 0.026(10) Uiso 1 1 d . . . . .
H101 H -0.679(5) -1.494(3) 1.359(3) 0.025(9) Uiso 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 1.9401(19) . ?
Co1 C4 2.059(3) . ?
Co1 C2 2.073(3) . ?
Co1 C1 2.080(3) . ?
Co1 C3 2.087(3) . ?
Co1 C5 2.087(3) . ?
Co1 S1 2.2543(7) . ?
Co1 S2 2.2664(7) . ?
Co2 C25 1.926(3) . ?
Co2 C13 2.084(3) . ?
Co2 C15 2.096(3) . ?
Co2 C14 2.098(3) . ?
Co2 C11 2.101(3) . ?
Co2 C12 2.112(3) . ?
Co2 S1 2.2308(7) . ?
Co2 S2 2.2440(7) . ?
O1 C25 1.284(3) . ?
C25 N1 1.329(4) . ?
C4 C3 1.425(4) . ?
C4 C5 1.436(4) . ?
C4 C9 1.493(4) . ?
C5 C1 1.414(4) . ?
C5 C10 1.489(4) . ?
C3 C2 1.425(4) . ?
C3 C8 1.496(4) . ?
C12 C11 1.414(4) . ?
C12 C13 1.435(4) . ?
C12 C17 1.499(4) . ?
C1 C2 1.435(4) . ?
C1 C6 1.500(4) . ?
C14 C15 1.427(4) . ?
C14 C13 1.431(4) . ?
C14 C19 1.498(4) . ?
C15 C11 1.430(4) . ?
C15 C20 1.493(4) . ?
C2 C7 1.499(4) . ?
C13 C18 1.497(4) . ?
C11 C16 1.498(4) . ?
S1 C21 1.838(3) . ?
S2 C23 1.837(3) . ?
C21 C22 1.517(4) . ?
C23 C24 1.518(5) . ?

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 C4 156.17(10) . . ?
O1 Co1 C2 104.47(10) . . ?
C4 Co1 C2 67.93(11) . . ?
O1 Co1 C1 91.82(10) . . ?
C4 Co1 C1 67.53(11) . . ?
C2 Co1 C1 40.43(12) . . ?
O1 Co1 C3 142.94(10) . . ?
C4 Co1 C3 40.20(11) . . ?
C2 Co1 C3 40.06(12) . . ?
C1 Co1 C3 67.18(11) . . ?
O1 Co1 C5 115.70(10) . . ?
C4 Co1 C5 40.54(12) . . ?
C2 Co1 C5 67.63(11) . . ?
C1 Co1 C5 39.68(12) . . ?
C3 Co1 C5 67.38(11) . . ?
O1 Co1 S1 87.41(6) . . ?
C4 Co1 S1 116.33(8) . . ?
C2 Co1 S1 107.56(9) . . ?
C1 Co1 S1 146.38(9) . . ?
C3 Co1 S1 94.09(8) . . ?
C5 Co1 S1 156.88(9) . . ?
O1 Co1 S2 87.61(6) . . ?
C4 Co1 S2 97.30(8) . . ?
C2 Co1 S2 164.78(8) . . ?
C1 Co1 S2 131.78(9) . . ?
C3 Co1 S2 129.29(9) . . ?
C5 Co1 S2 98.97(8) . . ?
S1 Co1 S2 81.80(3) . . ?
C25 Co2 C13 103.18(11) . . ?
C25 Co2 C15 130.42(11) . . ?
C13 Co2 C15 66.84(11) . . ?
C25 Co2 C14 100.58(11) . . ?
C13 Co2 C14 40.01(11) . . ?
C15 Co2 C14 39.79(11) . . ?
C25 Co2 C11 167.74(11) . . ?
C13 Co2 C11 67.15(11) . . ?
C15 Co2 C11 39.84(12) . . ?
C14 Co2 C11 67.19(11) . . ?
C25 Co2 C12 136.48(11) . . ?
C13 Co2 C12 40.00(11) . . ?
C15 Co2 C12 66.04(11) . . ?
C14 Co2 C12 66.71(11) . . ?
C11 Co2 C12 39.23(12) . . ?
C25 Co2 S1 86.63(8) . . ?
C13 Co2 S1 114.86(8) . . ?
C15 Co2 S1 142.63(9) . . ?
C14 Co2 S1 154.74(8) . . ?
C11 Co2 S1 104.12(8) . . ?
C12 Co2 S1 91.34(8) . . ?
C25 Co2 S2 87.41(8) . . ?
C13 Co2 S2 159.53(8) . . ?
C15 Co2 S2 92.92(8) . . ?
C14 Co2 S2 121.38(8) . . ?
C11 Co2 S2 99.62(8) . . ?
C12 Co2 S2 135.46(8) . . ?
S1 Co2 S2 82.82(3) . . ?
C25 O1 Co1 115.92(17) . . ?
O1 C25 N1 113.8(3) . . ?
O1 C25 Co2 119.8(2) . . ?
N1 C25 Co2 126.5(2) . . ?
C3 C4 C5 108.0(3) . . ?
C3 C4 C9 125.3(3) . . ?
C5 C4 C9 126.6(3) . . ?
C3 C4 Co1 70.95(16) . . ?
C5 C4 Co1 70.77(16) . . ?
C9 C4 Co1 126.1(2) . . ?
C1 C5 C4 107.6(3) . . ?
C1 C5 C10 126.9(3) . . ?
C4 C5 C10 125.4(3) . . ?
C1 C5 Co1 69.91(16) . . ?
C4 C5 Co1 68.69(15) . . ?
C10 C5 Co1 129.6(2) . . ?
C4 C3 C2 108.2(3) . . ?
C4 C3 C8 124.1(3) . . ?
C2 C3 C8 127.7(3) . . ?
C4 C3 Co1 68.85(15) . . ?
C2 C3 Co1 69.44(16) . . ?
C8 C3 Co1 128.4(2) . . ?
C11 C12 C13 108.6(2) . . ?
C11 C12 C17 126.8(3) . . ?
C13 C12 C17 124.5(3) . . ?
C11 C12 Co2 69.97(16) . . ?
C13 C12 Co2 68.97(15) . . ?
C17 C12 Co2 129.5(2) . . ?
C5 C1 C2 108.7(3) . . ?
C5 C1 C6 126.1(3) . . ?
C2 C1 C6 125.2(3) . . ?
C5 C1 Co1 70.41(16) . . ?
C2 C1 Co1 69.51(16) . . ?
C6 C1 Co1 123.8(2) . . ?
C15 C14 C13 107.3(2) . . ?
C15 C14 C19 124.4(3) . . ?
C13 C14 C19 127.9(3) . . ?
C15 C14 Co2 70.04(15) . . ?
C13 C14 Co2 69.47(15) . . ?
C19 C14 Co2 131.0(2) . . ?
C14 C15 C11 108.8(3) . . ?
C14 C15 C20 126.4(3) . . ?
C11 C15 C20 124.6(3) . . ?
C14 C15 Co2 70.17(15) . . ?
C11 C15 Co2 70.25(15) . . ?
C20 C15 Co2 129.4(2) . . ?
C3 C2 C1 107.4(3) . . ?
C3 C2 C7 127.2(3) . . ?
C1 C2 C7 125.3(3) . . ?
C3 C2 Co1 70.50(16) . . ?
C1 C2 Co1 70.06(16) . . ?
C7 C2 Co1 127.5(2) . . ?
C14 C13 C12 107.7(2) . . ?
C14 C13 C18 127.8(3) . . ?
C12 C13 C18 124.1(3) . . ?
C14 C13 Co2 70.52(15) . . ?
C12 C13 Co2 71.03(16) . . ?
C18 C13 Co2 129.4(2) . . ?
C12 C11 C15 107.5(3) . . ?
C12 C11 C16 127.9(3) . . ?
C15 C11 C16 124.6(3) . . ?
C12 C11 Co2 70.80(16) . . ?
C15 C11 Co2 69.91(16) . . ?
C16 C11 Co2 127.5(2) . . ?
C21 S1 Co2 106.72(10) . . ?
C21 S1 Co1 107.91(10) . . ?
Co2 S1 Co1 87.05(3) . . ?
C23 S2 Co2 106.26(10) . . ?
C23 S2 Co1 107.95(11) . . ?
Co2 S2 Co1 86.44(3) . . ?
C22 C21 S1 112.5(2) . . ?
C24 C23 S2 112.3(2) . . ?

_refine_diff_density_max         0.651
_refine_diff_density_min         -0.650
_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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1990566'
loop_
_audit_author_name
_audit_author_address
'jianzhe li'
;Dalian University of Technology
China
;
_audit_update_record             
;
2020-07-10 deposited with the CCDC.	2020-07-15 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 H49 Cl0 Co2 F12 N3 P2 S2'
_chemical_formula_weight         899.62

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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   17.1790(8)
_cell_length_b                   14.6705(7)
_cell_length_c                   30.3404(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7646.5(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9995
_cell_measurement_theta_min      2.4460
_cell_measurement_theta_max      27.6869

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_F_000             3696
_exptl_transmission_factor_min   0.6780
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    1.144
_shelx_estimated_absorpt_T_min   0.740
_shelx_estimated_absorpt_T_max   0.771
_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            56387
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.718
_diffrn_reflns_theta_max         27.773
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9007
_reflns_number_gt                7527
_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)+(0.0793P)²+19.9282P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9007
_refine_ls_number_parameters     456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1588
_refine_ls_wR_factor_gt          0.1508
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.023
_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 0.02895(3) 0.17594(3) 0.08876(2) 0.02311(12) Uani 1 1 d . . . . .
Co2 Co 0.07140(2) 0.28939(3) 0.18327(2) 0.02069(12) Uani 1 1 d . . . . .
S1 S 0.12602(5) 0.26235(6) 0.11676(3) 0.02526(18) Uani 1 1 d . . . . .
S2 S -0.00338(5) 0.17132(5) 0.16071(3) 0.02196(17) Uani 1 1 d . . . . .
N1 N -0.03535(18) 0.2776(2) 0.07212(10) 0.0300(6) Uani 1 1 d . . . . .
N2 N -0.00161(19) 0.3858(2) 0.16307(12) 0.0296(6) Uani 1 1 d . . . . .
C1 C 0.0389(2) 0.1305(3) 0.02359(12) 0.0326(8) Uani 1 1 d . . . . .
C2 C 0.1055(2) 0.1021(3) 0.04767(12) 0.0302(7) Uani 1 1 d . . . . .
C3 C 0.0796(2) 0.0491(2) 0.08407(12) 0.0305(7) Uani 1 1 d . . . . .
C4 C -0.0039(2) 0.0385(3) 0.08072(12) 0.0320(8) Uani 1 1 d . . . . .
C5 C -0.0290(2) 0.0896(3) 0.04420(13) 0.0342(8) Uani 1 1 d . . . . .
C6 C 0.0380(3) 0.1873(3) -0.01716(14) 0.0514(12) Uani 1 1 d . . . . .
H6A H -0.0159 0.1965 -0.0268 0.077 Uiso 1 1 calc R U . . .
H6B H 0.0621 0.2465 -0.0110 0.077 Uiso 1 1 calc R U . . .
H6C H 0.0672 0.1562 -0.0405 0.077 Uiso 1 1 calc R U . . .
C7 C 0.1891(2) 0.1207(3) 0.03687(15) 0.0426(10) Uani 1 1 d . . . . .
H7A H 0.2225 0.0927 0.0593 0.064 Uiso 1 1 calc R U . . .
H7B H 0.2015 0.0948 0.0079 0.064 Uiso 1 1 calc R U . . .
H7C H 0.1980 0.1866 0.0363 0.064 Uiso 1 1 calc R U . . .
C8 C 0.1301(3) -0.0001(3) 0.11642(15) 0.0472(11) Uani 1 1 d . . . . .
H8A H 0.0973 -0.0312 0.1381 0.071 Uiso 1 1 calc R U . . .
H8B H 0.1621 -0.0450 0.1008 0.071 Uiso 1 1 calc R U . . .
H8C H 0.1639 0.0437 0.1315 0.071 Uiso 1 1 calc R U . . .
C9 C -0.0518(3) -0.0202(3) 0.11048(15) 0.0462(10) Uani 1 1 d . . . . .
H9A H -0.0183 -0.0474 0.1331 0.069 Uiso 1 1 calc R U . . .
H9B H -0.0921 0.0169 0.1247 0.069 Uiso 1 1 calc R U . . .
H9C H -0.0764 -0.0688 0.0932 0.069 Uiso 1 1 calc R U . . .
C10 C -0.1106(3) 0.0976(4) 0.02804(17) 0.0520(12) Uani 1 1 d . . . . .
H10A H -0.1119 0.1374 0.0021 0.078 Uiso 1 1 calc R U . . .
H10B H -0.1302 0.0371 0.0201 0.078 Uiso 1 1 calc R U . . .
H10C H -0.1433 0.1237 0.0513 0.078 Uiso 1 1 calc R U . . .
C11 C 0.1236(2) 0.3778(2) 0.22832(12) 0.0306(7) Uani 1 1 d . . . . .
C12 C 0.1805(2) 0.3194(2) 0.21024(12) 0.0292(7) Uani 1 1 d . . . . .
C13 C 0.15807(19) 0.2273(2) 0.21970(11) 0.0252(7) Uani 1 1 d . . . . .
C14 C 0.0887(2) 0.2309(2) 0.24623(11) 0.0261(7) Uani 1 1 d . . . . .
C15 C 0.0663(2) 0.3236(2) 0.25050(11) 0.0285(7) Uani 1 1 d . . . . .
C16 C 0.1244(3) 0.4804(3) 0.22677(16) 0.0460(11) Uani 1 1 d . . . . .
H16A H 0.0782 0.5042 0.2418 0.069 Uiso 1 1 calc R U . . .
H16B H 0.1713 0.5031 0.2416 0.069 Uiso 1 1 calc R U . . .
H16C H 0.1244 0.5007 0.1960 0.069 Uiso 1 1 calc R U . . .
C17 C 0.2542(2) 0.3486(3) 0.18811(15) 0.0435(10) Uani 1 1 d . . . . .
H17A H 0.2833 0.2946 0.1786 0.065 Uiso 1 1 calc R U . . .
H17B H 0.2417 0.3863 0.1624 0.065 Uiso 1 1 calc R U . . .
H17C H 0.2859 0.3839 0.2088 0.065 Uiso 1 1 calc R U . . .
C18 C 0.2029(2) 0.1435(3) 0.20839(13) 0.0361(8) Uani 1 1 d . . . . .
H18A H 0.1744 0.0897 0.2186 0.054 Uiso 1 1 calc R U . . .
H18B H 0.2098 0.1401 0.1764 0.054 Uiso 1 1 calc R U . . .
H18C H 0.2540 0.1457 0.2227 0.054 Uiso 1 1 calc R U . . .
C19 C 0.0495(2) 0.1507(3) 0.26656(13) 0.0360(8) Uani 1 1 d . . . . .
H19A H 0.0772 0.0949 0.2582 0.054 Uiso 1 1 calc R U . . .
H19B H 0.0500 0.1570 0.2987 0.054 Uiso 1 1 calc R U . . .
H19C H -0.0044 0.1473 0.2562 0.054 Uiso 1 1 calc R U . . .
C20 C 0.0003(3) 0.3601(3) 0.27732(14) 0.0454(10) Uani 1 1 d . . . . .
H20A H -0.0018 0.4266 0.2742 0.068 Uiso 1 1 calc R U . . .
H20B H -0.0487 0.3335 0.2669 0.068 Uiso 1 1 calc R U . . .
H20C H 0.0082 0.3442 0.3084 0.068 Uiso 1 1 calc R U . . .
C21 C 0.1343(2) 0.3721(3) 0.08868(13) 0.0368(8) Uani 1 1 d . . . . .
H21A H 0.0816 0.3945 0.0813 0.044 Uiso 1 1 calc R U . . .
H21B H 0.1585 0.4168 0.1090 0.044 Uiso 1 1 calc R U . . .
C22 C 0.1820(4) 0.3667(4) 0.04721(17) 0.0636(15) Uani 1 1 d . . . . .
H22A H 0.1847 0.4271 0.0335 0.095 Uiso 1 1 calc R U . . .
H22B H 0.2347 0.3459 0.0544 0.095 Uiso 1 1 calc R U . . .
H22C H 0.1578 0.3236 0.0267 0.095 Uiso 1 1 calc R U . . .
C23 C -0.1078(2) 0.1962(3) 0.16323(12) 0.0301(7) Uani 1 1 d . . . . .
H23A H -0.1192 0.2496 0.1443 0.036 Uiso 1 1 calc R U . . .
H23B H -0.1371 0.1436 0.1514 0.036 Uiso 1 1 calc R U . . .
C24 C -0.1352(2) 0.2159(3) 0.20965(13) 0.0325(8) Uani 1 1 d . . . . .
H24A H -0.1911 0.2288 0.2093 0.049 Uiso 1 1 calc R U . . .
H24B H -0.1250 0.1628 0.2284 0.049 Uiso 1 1 calc R U . . .
H24C H -0.1071 0.2689 0.2213 0.049 Uiso 1 1 calc R U . . .
C25 C -0.0728(2) 0.3351(3) 0.05819(13) 0.0379(9) Uani 1 1 d . . . . .
C26 C -0.1188(3) 0.4104(4) 0.04019(18) 0.0657(16) Uani 1 1 d . . . . .
H26A H -0.1077 0.4662 0.0568 0.099 Uiso 1 1 calc R U . . .
H26B H -0.1743 0.3959 0.0426 0.099 Uiso 1 1 calc R U . . .
H26C H -0.1052 0.4196 0.0091 0.099 Uiso 1 1 calc R U . . .
P1 P 0.28915(6) 0.47784(7) 0.33619(4) 0.0357(2) Uani 1 1 d . . . . .
F1 F 0.3353(2) 0.4450(2) 0.29349(10) 0.0647(8) Uani 1 1 d . . . . .
F2 F 0.21176(19) 0.4312(2) 0.31917(11) 0.0729(10) Uani 1 1 d . . . . .
F3 F 0.36748(15) 0.52394(19) 0.35365(10) 0.0540(7) Uani 1 1 d . . . . .
F4 F 0.24557(17) 0.5116(3) 0.37931(10) 0.0671(9) Uani 1 1 d . . . . .
F5 F 0.31392(17) 0.38592(18) 0.36051(10) 0.0558(7) Uani 1 1 d . . . . .
F6 F 0.26556(17) 0.56924(19) 0.31127(10) 0.0567(7) Uani 1 1 d . . . . .
P2 P 0.40865(7) 0.15439(9) 0.10833(5) 0.0480(3) Uani 1 1 d . . . . .
F12 F 0.4222(6) 0.1139(6) 0.06429(15) 0.210(4) Uani 1 1 d . . . . .
F11 F 0.3605(3) 0.2308(3) 0.0856(3) 0.170(3) Uani 1 1 d . . . . .
F10 F 0.3915(3) 0.1929(4) 0.15776(18) 0.1228(18) Uani 1 1 d . . . . .
F9 F 0.4803(3) 0.2181(3) 0.10831(19) 0.121(2) Uani 1 1 d . . . . .
F8 F 0.3331(2) 0.0948(3) 0.11477(17) 0.1071(15) Uani 1 1 d . . . . .
F7 F 0.45647(19) 0.0757(2) 0.13201(12) 0.0716(9) Uani 1 1 d . . . . .
C28 C 0.6627(3) 0.2423(4) 0.1297(2) 0.0607(14) Uani 1 1 d . . . . .
H28A H 0.6943 0.2172 0.1537 0.091 Uiso 1 1 calc R U . . .
H28B H 0.6167 0.2040 0.1253 0.091 Uiso 1 1 calc R U . . .
H28C H 0.6463 0.3043 0.1373 0.091 Uiso 1 1 calc R U . . .
C27 C 0.7074(3) 0.2444(4) 0.0904(2) 0.0588(14) Uani 1 1 d . . . . .
N3 N 0.7421(4) 0.2464(5) 0.0588(2) 0.0880(17) Uani 1 1 d . . . . .
H103 H 0.004(3) 0.434(4) 0.150(2) 0.065(18) Uiso 1 1 d . . . . .
H102 H -0.026(3) 0.377(4) 0.1401(19) 0.053(15) Uiso 1 1 d . . . . .
H101 H -0.036(4) 0.404(5) 0.186(2) 0.08(2) Uiso 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 N1 1.923(3) . ?
Co1 C3 2.060(4) . ?
Co1 C1 2.093(3) . ?
Co1 C5 2.103(4) . ?
Co1 C4 2.108(4) . ?
Co1 C2 2.112(3) . ?
Co1 S2 2.2535(9) . ?
Co1 S1 2.2605(9) . ?
Co2 N2 1.987(3) . ?
Co2 C13 2.066(3) . ?
Co2 C11 2.086(3) . ?
Co2 C12 2.092(3) . ?
Co2 C15 2.102(3) . ?
Co2 C14 2.115(3) . ?
Co2 S1 2.2605(9) . ?
Co2 S2 2.2626(9) . ?
S1 C21 1.828(4) . ?
S2 C23 1.832(4) . ?
N1 C25 1.142(5) . ?
N2 H103 0.82(7) . ?
N2 H102 0.83(6) . ?
N2 H101 0.96(7) . ?
C1 C2 1.421(5) . ?
C1 C5 1.453(6) . ?
C1 C6 1.491(6) . ?
C2 C3 1.422(5) . ?
C2 C7 1.498(5) . ?
C3 C4 1.447(5) . ?
C3 C8 1.495(5) . ?
C4 C5 1.405(6) . ?
C4 C9 1.495(5) . ?
C5 C10 1.489(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.411(5) . ?
C11 C15 1.433(5) . ?
C11 C16 1.506(5) . ?
C12 C13 1.435(5) . ?
C12 C17 1.495(5) . ?
C13 C14 1.439(5) . ?
C13 C18 1.490(5) . ?
C14 C15 1.419(5) . ?
C14 C19 1.490(5) . ?
C15 C20 1.494(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.504(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.513(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.464(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
P1 F2 1.582(3) . ?
P1 F4 1.587(3) . ?
P1 F6 1.592(3) . ?
P1 F1 1.593(3) . ?
P1 F5 1.595(3) . ?
P1 F3 1.596(3) . ?
P2 F12 1.480(5) . ?
P2 F9 1.544(4) . ?
P2 F11 1.554(4) . ?
P2 F8 1.578(4) . ?
P2 F7 1.589(3) . ?
P2 F10 1.629(5) . ?
C28 C27 1.420(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 N3 1.130(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
N1 Co1 C3 157.73(14) . . ?
N1 Co1 C1 92.63(14) . . ?
C3 Co1 C1 67.22(15) . . ?
N1 Co1 C5 91.52(14) . . ?
C3 Co1 C5 67.15(15) . . ?
C1 Co1 C5 40.52(15) . . ?
N1 Co1 C4 123.89(14) . . ?
C3 Co1 C4 40.62(15) . . ?
C1 Co1 C4 66.92(15) . . ?
C5 Co1 C4 38.99(16) . . ?
N1 Co1 C2 126.92(14) . . ?
C3 Co1 C2 39.85(14) . . ?
C1 Co1 C2 39.49(14) . . ?
C5 Co1 C2 66.83(14) . . ?
C4 Co1 C2 66.91(14) . . ?
N1 Co1 S2 97.82(10) . . ?
C3 Co1 S2 98.27(11) . . ?
C1 Co1 S2 157.73(11) . . ?
C5 Co1 S2 119.20(12) . . ?
C4 Co1 S2 90.99(10) . . ?
C2 Co1 S2 135.24(11) . . ?
N1 Co1 S1 95.01(10) . . ?
C3 Co1 S1 102.75(11) . . ?
C1 Co1 S1 118.26(11) . . ?
C5 Co1 S1 158.22(11) . . ?
C4 Co1 S1 141.03(11) . . ?
C2 Co1 S1 92.87(10) . . ?
S2 Co1 S1 80.47(3) . . ?
N2 Co2 C13 159.01(14) . . ?
N2 Co2 C11 91.76(14) . . ?
C13 Co2 C11 67.30(13) . . ?
N2 Co2 C12 122.42(14) . . ?
C13 Co2 C12 40.36(14) . . ?
C11 Co2 C12 39.47(14) . . ?
N2 Co2 C15 95.90(14) . . ?
C13 Co2 C15 67.45(13) . . ?
C11 Co2 C15 40.02(14) . . ?
C12 Co2 C15 66.92(14) . . ?
N2 Co2 C14 130.98(14) . . ?
C13 Co2 C14 40.26(13) . . ?
C11 Co2 C14 66.42(14) . . ?
C12 Co2 C14 66.82(14) . . ?
C15 Co2 C14 39.31(13) . . ?
N2 Co2 S1 96.40(11) . . ?
C13 Co2 S1 95.80(10) . . ?
C11 Co2 S1 121.04(11) . . ?
C12 Co2 S1 90.82(11) . . ?
C15 Co2 S1 157.73(10) . . ?
C14 Co2 S1 132.61(10) . . ?
N2 Co2 S2 95.35(10) . . ?
C13 Co2 S2 103.51(10) . . ?
C11 Co2 S2 156.63(11) . . ?
C12 Co2 S2 142.03(10) . . ?
C15 Co2 S2 116.90(11) . . ?
C14 Co2 S2 92.45(9) . . ?
S1 Co2 S2 80.28(3) . . ?
C21 S1 Co1 112.12(14) . . ?
C21 S1 Co2 107.09(14) . . ?
Co1 S1 Co2 97.34(3) . . ?
C23 S2 Co1 106.00(12) . . ?
C23 S2 Co2 112.98(12) . . ?
Co1 S2 Co2 97.48(3) . . ?
C25 N1 Co1 173.4(3) . . ?
Co2 N2 H103 134(4) . . ?
Co2 N2 H102 118(4) . . ?
H103 N2 H102 78(5) . . ?
Co2 N2 H101 111(4) . . ?
H103 N2 H101 101(6) . . ?
H102 N2 H101 110(5) . . ?
C2 C1 C5 107.7(3) . . ?
C2 C1 C6 126.8(4) . . ?
C5 C1 C6 125.4(4) . . ?
C2 C1 Co1 70.9(2) . . ?
C5 C1 Co1 70.1(2) . . ?
C6 C1 Co1 127.2(3) . . ?
C1 C2 C3 107.9(3) . . ?
C1 C2 C7 127.4(4) . . ?
C3 C2 C7 124.7(4) . . ?
C1 C2 Co1 69.6(2) . . ?
C3 C2 Co1 68.1(2) . . ?
C7 C2 Co1 129.3(3) . . ?
C2 C3 C4 108.3(3) . . ?
C2 C3 C8 126.3(4) . . ?
C4 C3 C8 124.7(4) . . ?
C2 C3 Co1 72.0(2) . . ?
C4 C3 Co1 71.5(2) . . ?
C8 C3 Co1 129.5(3) . . ?
C5 C4 C3 107.6(3) . . ?
C5 C4 C9 127.9(4) . . ?
C3 C4 C9 124.4(4) . . ?
C5 C4 Co1 70.3(2) . . ?
C3 C4 Co1 67.9(2) . . ?
C9 C4 Co1 129.0(3) . . ?
C4 C5 C1 108.2(3) . . ?
C4 C5 C10 126.2(4) . . ?
C1 C5 C10 125.5(4) . . ?
C4 C5 Co1 70.7(2) . . ?
C1 C5 Co1 69.4(2) . . ?
C10 C5 Co1 127.5(3) . . ?
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 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 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 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C15 108.8(3) . . ?
C12 C11 C16 126.0(4) . . ?
C15 C11 C16 125.2(4) . . ?
C12 C11 Co2 70.48(19) . . ?
C15 C11 Co2 70.59(19) . . ?
C16 C11 Co2 127.2(3) . . ?
C11 C12 C13 107.9(3) . . ?
C11 C12 C17 126.0(4) . . ?
C13 C12 C17 125.9(4) . . ?
C11 C12 Co2 70.05(19) . . ?
C13 C12 Co2 68.84(18) . . ?
C17 C12 Co2 130.0(3) . . ?
C12 C13 C14 107.4(3) . . ?
C12 C13 C18 126.3(3) . . ?
C14 C13 C18 126.0(3) . . ?
C12 C13 Co2 70.81(19) . . ?
C14 C13 Co2 71.70(19) . . ?
C18 C13 Co2 127.8(2) . . ?
C15 C14 C13 108.2(3) . . ?
C15 C14 C19 126.6(3) . . ?
C13 C14 C19 125.2(3) . . ?
C15 C14 Co2 69.9(2) . . ?
C13 C14 Co2 68.05(18) . . ?
C19 C14 Co2 129.1(2) . . ?
C14 C15 C11 107.6(3) . . ?
C14 C15 C20 126.8(4) . . ?
C11 C15 C20 125.3(4) . . ?
C14 C15 Co2 70.81(19) . . ?
C11 C15 Co2 69.4(2) . . ?
C20 C15 Co2 130.2(3) . . ?
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 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 S1 112.7(3) . . ?
C22 C21 H21A 109.1 . . ?
S1 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
S1 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 S2 112.4(3) . . ?
C24 C23 H23A 109.1 . . ?
S2 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
S2 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 178.4(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F2 P1 F4 90.4(2) . . ?
F2 P1 F6 89.74(17) . . ?
F4 P1 F6 90.50(17) . . ?
F2 P1 F1 91.3(2) . . ?
F4 P1 F1 178.3(2) . . ?
F6 P1 F1 89.72(17) . . ?
F2 P1 F5 90.54(17) . . ?
F4 P1 F5 90.46(18) . . ?
F6 P1 F5 179.00(18) . . ?
F1 P1 F5 89.31(17) . . ?
F2 P1 F3 179.38(19) . . ?
F4 P1 F3 89.54(17) . . ?
F6 P1 F3 90.88(16) . . ?
F1 P1 F3 88.78(18) . . ?
F5 P1 F3 88.84(15) . . ?
F12 P2 F9 96.7(5) . . ?
F12 P2 F11 88.4(4) . . ?
F9 P2 F11 89.3(3) . . ?
F12 P2 F8 91.1(4) . . ?
F9 P2 F8 172.2(3) . . ?
F11 P2 F8 90.9(3) . . ?
F12 P2 F7 92.1(3) . . ?
F9 P2 F7 91.6(2) . . ?
F11 P2 F7 178.9(3) . . ?
F8 P2 F7 88.1(2) . . ?
F12 P2 F10 176.4(4) . . ?
F9 P2 F10 86.3(3) . . ?
F11 P2 F10 93.5(4) . . ?
F8 P2 F10 85.9(3) . . ?
F7 P2 F10 85.9(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C27 C28 179.1(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -3.4(4) . . . . ?
C6 C1 C2 C3 -179.9(4) . . . . ?
Co1 C1 C2 C3 57.4(2) . . . . ?
C5 C1 C2 C7 174.8(4) . . . . ?
C6 C1 C2 C7 -1.7(6) . . . . ?
Co1 C1 C2 C7 -124.4(4) . . . . ?
C5 C1 C2 Co1 -60.8(2) . . . . ?
C6 C1 C2 Co1 122.7(4) . . . . ?
C1 C2 C3 C4 4.4(4) . . . . ?
C7 C2 C3 C4 -173.8(3) . . . . ?
Co1 C2 C3 C4 62.7(2) . . . . ?
C1 C2 C3 C8 175.4(4) . . . . ?
C7 C2 C3 C8 -2.8(6) . . . . ?
Co1 C2 C3 C8 -126.3(4) . . . . ?
C1 C2 C3 Co1 -58.3(3) . . . . ?
C7 C2 C3 Co1 123.5(4) . . . . ?
C2 C3 C4 C5 -3.7(4) . . . . ?
C8 C3 C4 C5 -175.0(3) . . . . ?
Co1 C3 C4 C5 59.3(3) . . . . ?
C2 C3 C4 C9 174.0(3) . . . . ?
C8 C3 C4 C9 2.7(6) . . . . ?
Co1 C3 C4 C9 -123.0(4) . . . . ?
C2 C3 C4 Co1 -63.0(2) . . . . ?
C8 C3 C4 Co1 125.7(4) . . . . ?
C3 C4 C5 C1 1.6(4) . . . . ?
C9 C4 C5 C1 -175.9(4) . . . . ?
Co1 C4 C5 C1 59.4(2) . . . . ?
C3 C4 C5 C10 179.3(4) . . . . ?
C9 C4 C5 C10 1.7(6) . . . . ?
Co1 C4 C5 C10 -122.9(4) . . . . ?
C3 C4 C5 Co1 -57.8(2) . . . . ?
C9 C4 C5 Co1 124.6(4) . . . . ?
C2 C1 C5 C4 1.1(4) . . . . ?
C6 C1 C5 C4 177.6(4) . . . . ?
Co1 C1 C5 C4 -60.2(3) . . . . ?
C2 C1 C5 C10 -176.6(4) . . . . ?
C6 C1 C5 C10 0.0(6) . . . . ?
Co1 C1 C5 C10 122.1(4) . . . . ?
C2 C1 C5 Co1 61.3(2) . . . . ?
C6 C1 C5 Co1 -122.1(4) . . . . ?
C15 C11 C12 C13 1.9(4) . . . . ?
C16 C11 C12 C13 179.0(3) . . . . ?
Co2 C11 C12 C13 -58.6(2) . . . . ?
C15 C11 C12 C17 -174.0(3) . . . . ?
C16 C11 C12 C17 3.2(6) . . . . ?
Co2 C11 C12 C17 125.6(4) . . . . ?
C15 C11 C12 Co2 60.5(2) . . . . ?
C16 C11 C12 Co2 -122.4(4) . . . . ?
C11 C12 C13 C14 -3.4(4) . . . . ?
C17 C12 C13 C14 172.4(3) . . . . ?
Co2 C12 C13 C14 -62.8(2) . . . . ?
C11 C12 C13 C18 -177.3(3) . . . . ?
C17 C12 C13 C18 -1.5(6) . . . . ?
Co2 C12 C13 C18 123.3(3) . . . . ?
C11 C12 C13 Co2 59.4(2) . . . . ?
C17 C12 C13 Co2 -124.8(4) . . . . ?
C12 C13 C14 C15 3.7(4) . . . . ?
C18 C13 C14 C15 177.6(3) . . . . ?
Co2 C13 C14 C15 -58.5(2) . . . . ?
C12 C13 C14 C19 -174.6(3) . . . . ?
C18 C13 C14 C19 -0.6(5) . . . . ?
Co2 C13 C14 C19 123.2(3) . . . . ?
C12 C13 C14 Co2 62.2(2) . . . . ?
C18 C13 C14 Co2 -123.9(3) . . . . ?
C13 C14 C15 C11 -2.6(4) . . . . ?
C19 C14 C15 C11 175.7(3) . . . . ?
Co2 C14 C15 C11 -59.9(2) . . . . ?
C13 C14 C15 C20 -176.2(3) . . . . ?
C19 C14 C15 C20 2.0(6) . . . . ?
Co2 C14 C15 C20 126.4(4) . . . . ?
C13 C14 C15 Co2 57.4(2) . . . . ?
C19 C14 C15 Co2 -124.4(4) . . . . ?
C12 C11 C15 C14 0.4(4) . . . . ?
C16 C11 C15 C14 -176.7(3) . . . . ?
Co2 C11 C15 C14 60.8(2) . . . . ?
C12 C11 C15 C20 174.2(3) . . . . ?
C16 C11 C15 C20 -2.9(6) . . . . ?
Co2 C11 C15 C20 -125.4(4) . . . . ?
C12 C11 C15 Co2 -60.4(2) . . . . ?
C16 C11 C15 Co2 122.4(4) . . . . ?
Co1 S1 C21 C22 -84.1(4) . . . . ?
Co2 S1 C21 C22 170.3(3) . . . . ?
Co1 S2 C23 C24 -167.6(2) . . . . ?
Co2 S2 C23 C24 -62.0(3) . . . . ?

_refine_diff_density_max         1.336
_refine_diff_density_min         -0.979
_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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1990565'
loop_
_audit_author_name
_audit_author_address
'jianzhe li'
;Dalian University of Technology
China
;
_audit_update_record             
;
2020-07-10 deposited with the CCDC.	2020-07-15 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 H47 Cl4 Co2 I2 N S2'
_chemical_formula_weight         951.22

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'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.1666(5)
_cell_length_b                   15.2586(6)
_cell_length_c                   19.7131(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.8173(10)
_cell_angle_gamma                90
_cell_volume                     3651.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9223
_cell_measurement_theta_min      2.6697
_cell_measurement_theta_max      34.8709

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_F_000             1880
_exptl_transmission_factor_min   0.5911
_exptl_transmission_factor_max   0.7469
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    3.024
_shelx_estimated_absorpt_T_min   0.464
_shelx_estimated_absorpt_T_max   0.543
_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            76910
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.464
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_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             6413
_reflns_number_gt                5928
_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)+(0.0446P)²+12.9362P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6413
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0878
_refine_ls_wR_factor_gt          0.0852
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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
I1 I 0.23073(2) 0.41574(2) 0.20876(2) 0.02928(9) Uani 1 1 d . . . . .
I2 I 0.08984(2) 0.33182(2) -0.05981(2) 0.02965(9) Uani 1 1 d . . . . .
Co2 Co -0.12180(4) 0.35898(3) 0.15455(2) 0.01855(12) Uani 1 1 d . . . . .
Co1 Co 0.08694(4) 0.33582(3) 0.27750(2) 0.01740(12) Uani 1 1 d . . . . .
S2 S 0.00243(7) 0.25734(6) 0.19168(4) 0.01868(18) Uani 1 1 d . . . . .
S1 S -0.05927(7) 0.42590(6) 0.25207(4) 0.01963(18) Uani 1 1 d . . . . .
Cl2 Cl 0.47082(14) 0.22557(10) 0.06296(9) 0.0676(4) Uani 1 1 d . . . . .
Cl1 Cl 0.45028(14) 0.40983(10) 0.03447(11) 0.0761(5) Uani 1 1 d . . . . .
N1 N -0.0183(3) 0.4227(2) 0.09921(18) 0.0219(6) Uani 1 1 d . . . . .
C23 C 0.0911(3) 0.2323(3) 0.12351(19) 0.0241(8) Uani 1 1 d . . . . .
H23A H 0.0462 0.2066 0.0848 0.029 Uiso 1 1 calc R U . . .
H23B H 0.1242 0.2873 0.1077 0.029 Uiso 1 1 calc R U . . .
C1 C 0.1059(3) 0.2205(3) 0.33687(19) 0.0267(8) Uani 1 1 d . . . . .
C5 C 0.0233(3) 0.2773(3) 0.36061(18) 0.0240(8) Uani 1 1 d . . . . .
C14 C -0.2438(3) 0.3777(3) 0.0756(2) 0.0278(8) Uani 1 1 d . . . . .
C4 C 0.0780(3) 0.3575(3) 0.38282(18) 0.0269(8) Uani 1 1 d . . . . .
C2 C 0.2063(3) 0.2658(3) 0.3394(2) 0.0296(9) Uani 1 1 d . . . . .
C3 C 0.1892(3) 0.3509(3) 0.36828(19) 0.0299(9) Uani 1 1 d . . . . .
C21 C -0.0195(3) 0.5378(2) 0.2310(2) 0.0245(8) Uani 1 1 d . . . . .
H21A H 0.0346 0.5357 0.1956 0.029 Uiso 1 1 calc R U . . .
H21B H -0.0852 0.5699 0.2120 0.029 Uiso 1 1 calc R U . . .
C24 C 0.1826(4) 0.1685(3) 0.1463(2) 0.0349(10) Uani 1 1 d . . . . .
H24A H 0.2284 0.1568 0.1082 0.052 Uiso 1 1 calc R U . . .
H24B H 0.2282 0.1942 0.1840 0.052 Uiso 1 1 calc R U . . .
H24C H 0.1502 0.1136 0.1611 0.052 Uiso 1 1 calc R U . . .
C13 C -0.2764(3) 0.4161(3) 0.1369(2) 0.0301(9) Uani 1 1 d . . . . .
C22 C 0.0304(4) 0.5869(3) 0.2924(2) 0.0317(9) Uani 1 1 d . . . . .
H22A H 0.0505 0.6463 0.2788 0.048 Uiso 1 1 calc R U . . .
H22B H -0.0234 0.5901 0.3272 0.048 Uiso 1 1 calc R U . . .
H22C H 0.0964 0.5560 0.3108 0.048 Uiso 1 1 calc R U . . .
C10 C -0.0942(4) 0.2540(3) 0.3685(2) 0.0355(10) Uani 1 1 d . . . . .
H10A H -0.1330 0.3048 0.3856 0.053 Uiso 1 1 calc R U . . .
H10B H -0.1290 0.2365 0.3243 0.053 Uiso 1 1 calc R U . . .
H10C H -0.0978 0.2053 0.4007 0.053 Uiso 1 1 calc R U . . .
C15 C -0.2249(3) 0.2868(3) 0.0875(2) 0.0283(9) Uani 1 1 d . . . . .
C12 C -0.2831(3) 0.3476(3) 0.1860(2) 0.0330(9) Uani 1 1 d . . . . .
C11 C -0.2515(3) 0.2678(3) 0.1557(2) 0.0311(9) Uani 1 1 d . . . . .
C19 C -0.2329(4) 0.4232(3) 0.0094(2) 0.0366(10) Uani 1 1 d . . . . .
H19A H -0.2091 0.3811 -0.0242 0.055 Uiso 1 1 calc R U . . .
H19B H -0.3042 0.4482 -0.0065 0.055 Uiso 1 1 calc R U . . .
H19C H -0.1782 0.4702 0.0155 0.055 Uiso 1 1 calc R U . . .
C17 C -0.3259(4) 0.3581(4) 0.2548(3) 0.0483(13) Uani 1 1 d . . . . .
H17A H -0.3413 0.4201 0.2629 0.072 Uiso 1 1 calc R U . . .
H17B H -0.3939 0.3241 0.2573 0.072 Uiso 1 1 calc R U . . .
H17C H -0.2707 0.3370 0.2895 0.072 Uiso 1 1 calc R U . . .
C20 C -0.1957(4) 0.2215(3) 0.0351(2) 0.0397(11) Uani 1 1 d . . . . .
H20A H -0.1872 0.1635 0.0562 0.060 Uiso 1 1 calc R U . . .
H20B H -0.2545 0.2195 -0.0013 0.060 Uiso 1 1 calc R U . . .
H20C H -0.1264 0.2388 0.0163 0.060 Uiso 1 1 calc R U . . .
C8 C 0.2779(4) 0.4168(3) 0.3856(2) 0.0438(12) Uani 1 1 d . . . . .
H8A H 0.3477 0.3957 0.3696 0.066 Uiso 1 1 calc R U . . .
H8B H 0.2583 0.4727 0.3636 0.066 Uiso 1 1 calc R U . . .
H8C H 0.2857 0.4250 0.4350 0.066 Uiso 1 1 calc R U . . .
C9 C 0.0261(4) 0.4306(3) 0.4197(2) 0.0402(11) Uani 1 1 d . . . . .
H9A H -0.0525 0.4184 0.4228 0.060 Uiso 1 1 calc R U . . .
H9B H 0.0618 0.4358 0.4656 0.060 Uiso 1 1 calc R U . . .
H9C H 0.0350 0.4856 0.3950 0.060 Uiso 1 1 calc R U . . .
C26 C 0.3810(4) 0.3158(3) 0.0577(3) 0.0444(11) Uani 1 1 d . . . . .
H26A H 0.3193 0.3037 0.0236 0.053 Uiso 1 1 calc R U . . .
H26B H 0.3498 0.3252 0.1022 0.053 Uiso 1 1 calc R U . . .
C18 C -0.3097(4) 0.5099(3) 0.1466(3) 0.0418(11) Uani 1 1 d . . . . .
H18A H -0.3282 0.5189 0.1938 0.063 Uiso 1 1 calc R U . . .
H18B H -0.2486 0.5486 0.1366 0.063 Uiso 1 1 calc R U . . .
H18C H -0.3741 0.5235 0.1159 0.063 Uiso 1 1 calc R U . . .
C7 C 0.3161(4) 0.2295(4) 0.3229(3) 0.0454(12) Uani 1 1 d . . . . .
H7A H 0.3723 0.2753 0.3289 0.068 Uiso 1 1 calc R U . . .
H7B H 0.3356 0.1803 0.3534 0.068 Uiso 1 1 calc R U . . .
H7C H 0.3120 0.2090 0.2757 0.068 Uiso 1 1 calc R U . . .
C16 C -0.2523(4) 0.1786(3) 0.1866(3) 0.0462(12) Uani 1 1 d . . . . .
H16A H -0.2264 0.1357 0.1544 0.069 Uiso 1 1 calc R U . . .
H16B H -0.2037 0.1779 0.2283 0.069 Uiso 1 1 calc R U . . .
H16C H -0.3275 0.1638 0.1976 0.069 Uiso 1 1 calc R U . . .
C6 C 0.0863(4) 0.1268(3) 0.3174(2) 0.0365(10) Uani 1 1 d . . . . .
H6A H 0.0082 0.1127 0.3202 0.055 Uiso 1 1 calc R U . . .
H6B H 0.1072 0.1174 0.2708 0.055 Uiso 1 1 calc R U . . .
H6C H 0.1308 0.0888 0.3485 0.055 Uiso 1 1 calc R U . . .
Cl4 Cl 0.74267(15) 0.43313(15) 0.46064(10) 0.0876(6) Uani 1 1 d . . . . .
Cl3 Cl 0.54671(14) 0.50565(11) 0.39247(14) 0.0944(7) Uani 1 1 d . . . . .
C25 C 0.6040(6) 0.4192(4) 0.4413(5) 0.087(3) Uani 1 1 d . . . . .
H25A H 0.5659 0.4147 0.4840 0.104 Uiso 1 1 calc R U . . .
H25B H 0.5919 0.3636 0.4160 0.104 Uiso 1 1 calc R U . . .
H103 H -0.008(3) 0.398(3) 0.064(2) 0.016(10) Uiso 1 1 d . . . . .
H102 H 0.043(4) 0.429(3) 0.122(2) 0.024(11) Uiso 1 1 d . . . . .
H101 H -0.039(4) 0.477(4) 0.090(2) 0.035(13) Uiso 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
I1 Co1 2.5883(5) . ?
Co2 N1 1.976(3) . ?
Co2 C15 2.077(4) . ?
Co2 C13 2.082(4) . ?
Co2 C14 2.098(4) . ?
Co2 C12 2.104(4) . ?
Co2 C11 2.105(4) . ?
Co2 S2 2.2534(10) . ?
Co2 S1 2.2633(10) . ?
Co1 C5 2.061(4) . ?
Co1 C4 2.112(4) . ?
Co1 C1 2.117(4) . ?
Co1 C2 2.122(4) . ?
Co1 C3 2.123(4) . ?
Co1 S2 2.2631(10) . ?
Co1 S1 2.2773(10) . ?
S2 C23 1.819(4) . ?
S1 C21 1.830(4) . ?
Cl2 C26 1.757(5) . ?
Cl1 C26 1.741(5) . ?
C23 C24 1.523(5) . ?
C1 C2 1.402(6) . ?
C1 C5 1.429(6) . ?
C1 C6 1.496(6) . ?
C5 C4 1.446(5) . ?
C5 C10 1.492(6) . ?
C14 C13 1.425(6) . ?
C14 C15 1.423(6) . ?
C14 C19 1.491(6) . ?
C4 C3 1.405(6) . ?
C4 C9 1.495(6) . ?
C2 C3 1.438(6) . ?
C2 C7 1.501(6) . ?
C3 C8 1.497(6) . ?
C21 C22 1.515(5) . ?
C13 C12 1.430(6) . ?
C13 C18 1.504(6) . ?
C15 C11 1.432(6) . ?
C15 C20 1.494(6) . ?
C12 C11 1.420(6) . ?
C12 C17 1.495(6) . ?
C11 C16 1.492(6) . ?
Cl4 C25 1.718(7) . ?
Cl3 C25 1.750(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
N1 Co2 C15 106.84(16) . . ?
N1 Co2 C13 107.69(16) . . ?
C15 Co2 C13 67.36(16) . . ?
N1 Co2 C14 88.20(16) . . ?
C15 Co2 C14 39.85(16) . . ?
C13 Co2 C14 39.86(16) . . ?
N1 Co2 C12 147.60(17) . . ?
C15 Co2 C12 66.90(17) . . ?
C13 Co2 C12 39.95(18) . . ?
C14 Co2 C12 66.55(17) . . ?
N1 Co2 C11 146.80(16) . . ?
C15 Co2 C11 40.06(17) . . ?
C13 Co2 C11 66.97(17) . . ?
C14 Co2 C11 66.66(17) . . ?
C12 Co2 C11 39.43(17) . . ?
N1 Co2 S2 94.58(10) . . ?
C15 Co2 S2 101.85(11) . . ?
C13 Co2 S2 157.16(13) . . ?
C14 Co2 S2 139.53(11) . . ?
C12 Co2 S2 117.78(13) . . ?
C11 Co2 S2 91.65(12) . . ?
N1 Co2 S1 93.24(11) . . ?
C15 Co2 S1 159.14(12) . . ?
C13 Co2 S1 101.63(12) . . ?
C14 Co2 S1 138.61(11) . . ?
C12 Co2 S1 93.14(12) . . ?
C11 Co2 S1 119.94(12) . . ?
S2 Co2 S1 81.62(3) . . ?
C5 Co1 C4 40.51(15) . . ?
C5 Co1 C1 39.96(16) . . ?
C4 Co1 C1 66.26(15) . . ?
C5 Co1 C2 66.66(16) . . ?
C4 Co1 C2 65.90(16) . . ?
C1 Co1 C2 38.63(16) . . ?
C5 Co1 C3 66.85(15) . . ?
C4 Co1 C3 38.75(17) . . ?
C1 Co1 C3 65.68(15) . . ?
C2 Co1 C3 39.62(17) . . ?
C5 Co1 S2 100.91(11) . . ?
C4 Co1 S2 140.08(11) . . ?
C1 Co1 S2 90.05(11) . . ?
C2 Co1 S2 115.02(12) . . ?
C3 Co1 S2 154.04(12) . . ?
C5 Co1 S1 96.16(12) . . ?
C4 Co1 S1 91.80(12) . . ?
C1 Co1 S1 132.68(12) . . ?
C2 Co1 S1 157.68(12) . . ?
C3 Co1 S1 121.70(13) . . ?
S2 Co1 S1 81.11(3) . . ?
C5 Co1 I1 157.33(11) . . ?
C4 Co1 I1 121.45(11) . . ?
C1 Co1 I1 128.94(11) . . ?
C2 Co1 I1 94.44(11) . . ?
C3 Co1 I1 90.66(11) . . ?
S2 Co1 I1 98.46(3) . . ?
S1 Co1 I1 98.38(3) . . ?
C23 S2 Co2 108.82(13) . . ?
C23 S2 Co1 113.65(13) . . ?
Co2 S2 Co1 98.06(4) . . ?
C21 S1 Co2 107.89(13) . . ?
C21 S1 Co1 113.47(13) . . ?
Co2 S1 Co1 97.36(4) . . ?
C24 C23 S2 112.0(3) . . ?
C2 C1 C5 108.6(4) . . ?
C2 C1 C6 127.1(4) . . ?
C5 C1 C6 124.1(4) . . ?
C2 C1 Co1 70.9(2) . . ?
C5 C1 Co1 67.9(2) . . ?
C6 C1 Co1 130.0(3) . . ?
C1 C5 C4 107.1(3) . . ?
C1 C5 C10 126.0(4) . . ?
C4 C5 C10 126.5(4) . . ?
C1 C5 Co1 72.1(2) . . ?
C4 C5 Co1 71.6(2) . . ?
C10 C5 Co1 126.8(3) . . ?
C13 C14 C15 108.2(4) . . ?
C13 C14 C19 126.7(4) . . ?
C15 C14 C19 125.2(4) . . ?
C13 C14 Co2 69.5(2) . . ?
C15 C14 Co2 69.3(2) . . ?
C19 C14 Co2 127.8(3) . . ?
C3 C4 C5 107.9(4) . . ?
C3 C4 C9 126.6(4) . . ?
C5 C4 C9 125.3(4) . . ?
C3 C4 Co1 71.0(2) . . ?
C5 C4 Co1 67.8(2) . . ?
C9 C4 Co1 130.2(3) . . ?
C1 C2 C3 108.1(4) . . ?
C1 C2 C7 126.6(4) . . ?
C3 C2 C7 125.0(4) . . ?
C1 C2 Co1 70.5(2) . . ?
C3 C2 Co1 70.2(2) . . ?
C7 C2 Co1 130.3(3) . . ?
C4 C3 C2 108.2(3) . . ?
C4 C3 C8 126.5(4) . . ?
C2 C3 C8 125.1(4) . . ?
C4 C3 Co1 70.2(2) . . ?
C2 C3 Co1 70.1(2) . . ?
C8 C3 Co1 129.7(3) . . ?
C22 C21 S1 112.2(3) . . ?
C14 C13 C12 107.7(4) . . ?
C14 C13 C18 126.3(4) . . ?
C12 C13 C18 125.6(4) . . ?
C14 C13 Co2 70.7(2) . . ?
C12 C13 Co2 70.9(2) . . ?
C18 C13 Co2 128.7(3) . . ?
C14 C15 C11 107.9(4) . . ?
C14 C15 C20 125.4(4) . . ?
C11 C15 C20 126.3(4) . . ?
C14 C15 Co2 70.9(2) . . ?
C11 C15 Co2 71.0(2) . . ?
C20 C15 Co2 129.2(3) . . ?
C11 C12 C13 108.3(4) . . ?
C11 C12 C17 126.5(5) . . ?
C13 C12 C17 125.0(4) . . ?
C11 C12 Co2 70.3(2) . . ?
C13 C12 Co2 69.2(2) . . ?
C17 C12 Co2 130.3(3) . . ?
C12 C11 C15 107.8(4) . . ?
C12 C11 C16 126.9(4) . . ?
C15 C11 C16 125.2(4) . . ?
C12 C11 Co2 70.3(2) . . ?
C15 C11 Co2 68.9(2) . . ?
C16 C11 Co2 129.3(3) . . ?
Cl1 C26 Cl2 110.5(3) . . ?
Cl4 C25 Cl3 112.2(4) . . ?

_refine_diff_density_max         0.958
_refine_diff_density_min         -1.614
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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 1990567'
loop_
_audit_author_name
_audit_author_address
'jianzhe li'
;Dalian University of Technology
China
;
_audit_update_record             
;
2020-07-10 deposited with the CCDC.	2020-07-15 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 H45 B0 Co2 F6 N2 P S2'
_chemical_formula_weight         712.59

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
F F 0.0171 0.0103 '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                   8.565(2)
_cell_length_b                   28.994(7)
_cell_length_c                   12.607(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.037(5)
_cell_angle_gamma                90
_cell_volume                     3128.9(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9728
_cell_measurement_theta_min      2.4809
_cell_measurement_theta_max      27.4684

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   0.6880
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    1.300
_shelx_estimated_absorpt_T_min   0.681
_shelx_estimated_absorpt_T_max   0.729
_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      296(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            54174
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.142
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5508
_reflns_number_gt                4982
_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)+(0.0567P)²+6.0928P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5508
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1138
_refine_ls_wR_factor_gt          0.1110
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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
P1 P 0.47947(13) 0.59156(4) 0.22147(9) 0.0487(3) Uani 1 1 d . . . . .
Co1 Co 0.04667(5) 0.40768(2) 0.21626(3) 0.02880(13) Uani 1 1 d . . . . .
Co2 Co 0.08101(5) 0.33642(2) 0.41258(3) 0.02963(13) Uani 1 1 d . . . . .
N1 N 0.2165(4) 0.43232(10) 0.3027(2) 0.0341(6) Uani 1 1 d . . . . .
N2 N 0.2393(4) 0.38176(10) 0.4441(2) 0.0388(7) Uani 1 1 d . . . . .
C1 C -0.1426(3) 0.44216(9) 0.1441(2) 0.0427(8) Uani 1 1 d G . . . .
C2 C -0.0062(3) 0.46980(8) 0.1392(2) 0.0383(8) Uani 1 1 d G . . . .
C3 C 0.1063(3) 0.44489(9) 0.08216(19) 0.0417(8) Uani 1 1 d G . . . .
C4 C 0.0394(3) 0.40187(9) 0.05181(19) 0.0475(9) Uani 1 1 d G . . . .
C5 C -0.1144(3) 0.40018(9) 0.0901(2) 0.0453(9) Uani 1 1 d G . . . .
C6 C -0.2976(5) 0.45625(18) 0.1863(4) 0.0672(13) Uani 1 1 d . . . . .
H6A H -0.2877 0.4859 0.2195 0.101 Uiso 1 1 calc R U . . .
H6B H -0.3740 0.4578 0.1289 0.101 Uiso 1 1 calc R U . . .
H6C H -0.3298 0.4340 0.2374 0.101 Uiso 1 1 calc R U . . .
C7 C 0.0145(6) 0.51750(13) 0.1831(4) 0.0580(11) Uani 1 1 d . . . . .
H7A H 0.1176 0.5284 0.1691 0.087 Uiso 1 1 calc R U . . .
H7B H -0.0615 0.5377 0.1499 0.087 Uiso 1 1 calc R U . . .
H7C H 0.0006 0.5170 0.2583 0.087 Uiso 1 1 calc R U . . .
C8 C 0.2660(5) 0.46145(19) 0.0567(4) 0.0667(13) Uani 1 1 d . . . . .
H8A H 0.2827 0.4916 0.0863 0.100 Uiso 1 1 calc R U . . .
H8B H 0.3428 0.4406 0.0862 0.100 Uiso 1 1 calc R U . . .
H8C H 0.2751 0.4628 -0.0190 0.100 Uiso 1 1 calc R U . . .
C9 C 0.1101(8) 0.36689(19) -0.0200(3) 0.0871(18) Uani 1 1 d . . . . .
H9A H 0.0414 0.3409 -0.0277 0.131 Uiso 1 1 calc R U . . .
H9B H 0.1251 0.3805 -0.0883 0.131 Uiso 1 1 calc R U . . .
H9C H 0.2090 0.3570 0.0101 0.131 Uiso 1 1 calc R U . . .
C10 C -0.2286(7) 0.36124(17) 0.0757(4) 0.0787(16) Uani 1 1 d . . . . .
H10A H -0.3240 0.3689 0.1093 0.118 Uiso 1 1 calc R U . . .
H10B H -0.2498 0.3561 0.0013 0.118 Uiso 1 1 calc R U . . .
H10C H -0.1852 0.3337 0.1072 0.118 Uiso 1 1 calc R U . . .
C11 C -0.0527(3) 0.27660(9) 0.42239(19) 0.0440(9) Uani 1 1 d G . . . .
C12 C -0.0780(3) 0.30488(9) 0.51193(19) 0.0411(8) Uani 1 1 d G . . . .
C13 C 0.0673(3) 0.31092(9) 0.56766(18) 0.0388(8) Uani 1 1 d G . . . .
C14 C 0.1825(3) 0.28636(9) 0.51256(19) 0.0403(8) Uani 1 1 d G . . . .
C15 C 0.1083(3) 0.26516(8) 0.42279(19) 0.0445(9) Uani 1 1 d G . . . .
C16 C -0.1758(6) 0.26045(18) 0.3435(4) 0.0758(15) Uani 1 1 d . . . . .
H16A H -0.2750 0.2732 0.3613 0.114 Uiso 1 1 calc R U . . .
H16B H -0.1498 0.2704 0.2737 0.114 Uiso 1 1 calc R U . . .
H16C H -0.1815 0.2274 0.3451 0.114 Uiso 1 1 calc R U . . .
C17 C -0.2358(5) 0.32037(18) 0.5468(4) 0.0666(13) Uani 1 1 d . . . . .
H17A H -0.3141 0.3119 0.4940 0.100 Uiso 1 1 calc R U . . .
H17B H -0.2583 0.3059 0.6130 0.100 Uiso 1 1 calc R U . . .
H17C H -0.2357 0.3533 0.5556 0.100 Uiso 1 1 calc R U . . .
C18 C 0.0925(6) 0.33598(16) 0.6712(3) 0.0610(12) Uani 1 1 d . . . . .
H18A H 0.2013 0.3351 0.6920 0.091 Uiso 1 1 calc R U . . .
H18B H 0.0594 0.3675 0.6630 0.091 Uiso 1 1 calc R U . . .
H18C H 0.0328 0.3213 0.7248 0.091 Uiso 1 1 calc R U . . .
C19 C 0.3513(5) 0.28234(16) 0.5437(4) 0.0617(12) Uani 1 1 d . . . . .
H19A H 0.3727 0.2998 0.6073 0.093 Uiso 1 1 calc R U . . .
H19B H 0.3770 0.2505 0.5563 0.093 Uiso 1 1 calc R U . . .
H19C H 0.4131 0.2941 0.4877 0.093 Uiso 1 1 calc R U . . .
C20 C 0.1826(7) 0.23168(14) 0.3494(4) 0.0706(14) Uani 1 1 d . . . . .
H20A H 0.1077 0.2224 0.2950 0.106 Uiso 1 1 calc R U . . .
H20B H 0.2702 0.2461 0.3173 0.106 Uiso 1 1 calc R U . . .
H20C H 0.2176 0.2050 0.3887 0.106 Uiso 1 1 calc R U . . .
C25 C 0.2824(4) 0.41901(12) 0.3925(3) 0.0385(8) Uani 1 1 d . . . . .
C26 C 0.4158(6) 0.44710(17) 0.4392(4) 0.0716(15) Uani 1 1 d . . . . .
H26A H 0.4526 0.4334 0.5047 0.107 Uiso 1 1 calc R U . . .
H26B H 0.4992 0.4479 0.3903 0.107 Uiso 1 1 calc R U . . .
H26C H 0.3807 0.4780 0.4523 0.107 Uiso 1 1 calc R U . . .
F1 F 0.4196(4) 0.54693(11) 0.2781(3) 0.0974(10) Uani 1 1 d . . . . .
F2 F 0.5026(4) 0.61648(13) 0.3321(3) 0.1044(12) Uani 1 1 d . . . . .
F3 F 0.5396(4) 0.63629(12) 0.1643(4) 0.1114(13) Uani 1 1 d . . . . .
F4 F 0.4559(5) 0.56635(14) 0.1113(3) 0.1107(12) Uani 1 1 d . . . . .
F5 F 0.3067(3) 0.61036(12) 0.2112(3) 0.0881(9) Uani 1 1 d . . . . .
F6 F 0.6529(4) 0.57388(12) 0.2308(3) 0.1032(11) Uani 1 1 d . . . . .
S1 S 0.13359(10) 0.33516(3) 0.23840(6) 0.03300(19) Uani 1 1 d . . . . .
S2 S -0.09384(10) 0.38977(3) 0.35750(7) 0.0369(2) Uani 1 1 d . . . . .
C21 C 0.3460(5) 0.33554(14) 0.2254(4) 0.0535(10) Uani 1 1 d . . . . .
H21A H 0.3772 0.3655 0.1991 0.064 Uiso 1 1 calc R U . . .
H21B H 0.3955 0.3314 0.2952 0.064 Uiso 1 1 calc R U . . .
C23 C -0.0845(7) 0.44102(16) 0.4421(4) 0.0713(14) Uani 1 1 d . . . . .
H23A H 0.0243 0.4500 0.4501 0.086 Uiso 1 1 calc R U . . .
H23B H -0.1385 0.4657 0.4041 0.086 Uiso 1 1 calc R U . . .
C24 C -0.1443(10) 0.4388(2) 0.5427(5) 0.119(3) Uani 1 1 d . . . . .
H24A H -0.1312 0.4681 0.5773 0.179 Uiso 1 1 calc R U . . .
H24B H -0.2534 0.4312 0.5371 0.179 Uiso 1 1 calc R U . . .
H24C H -0.0897 0.4155 0.5834 0.179 Uiso 1 1 calc R U . . .
C22 C 0.4038(7) 0.2993(2) 0.1534(6) 0.096(2) Uani 1 1 d . . . . .
H22A H 0.5154 0.3014 0.1502 0.144 Uiso 1 1 calc R U . . .
H22B H 0.3759 0.2694 0.1797 0.144 Uiso 1 1 calc R U . . .
H22C H 0.3575 0.3035 0.0836 0.144 Uiso 1 1 calc R U . . .
H1A H 0.257(4) 0.4526(13) 0.285(3) 0.032(11) Uiso 1 1 d . . . . .
H2A H 0.292(5) 0.3778(15) 0.500(3) 0.051(12) Uiso 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
P1 F6 1.572(3) . ?
P1 F1 1.573(3) . ?
P1 F4 1.576(3) . ?
P1 F2 1.577(3) . ?
P1 F3 1.579(3) . ?
P1 F5 1.578(3) . ?
Co1 N1 1.924(3) . ?
Co1 C4 2.079(2) . ?
Co1 C5 2.080(3) . ?
Co1 C3 2.084(2) . ?
Co1 C1 2.086(3) . ?
Co1 C2 2.088(2) . ?
Co1 S1 2.2446(10) . ?
Co1 S2 2.2454(10) . ?
Co2 N2 1.920(3) . ?
Co2 C15 2.083(3) . ?
Co2 C11 2.084(2) . ?
Co2 C14 2.091(2) . ?
Co2 C12 2.093(2) . ?
Co2 C13 2.097(2) . ?
Co2 S2 2.2458(10) . ?
Co2 S1 2.2576(10) . ?
N1 C25 1.305(4) . ?
N2 C25 1.320(4) . ?
C1 C5 1.4195(19) . ?
C1 C2 1.4197(19) . ?
C1 C6 1.504(5) . ?
C2 C3 1.4197(19) . ?
C2 C7 1.498(5) . ?
C3 C4 1.4195(19) . ?
C3 C8 1.496(5) . ?
C4 C5 1.4195(19) . ?
C4 C9 1.501(5) . ?
C5 C10 1.501(5) . ?
C11 C15 1.4182(19) . ?
C11 C12 1.4182(19) . ?
C11 C16 1.498(5) . ?
C12 C13 1.4181(19) . ?
C12 C17 1.504(5) . ?
C13 C14 1.4183(19) . ?
C13 C18 1.503(5) . ?
C14 C15 1.4180(19) . ?
C14 C19 1.490(5) . ?
C15 C20 1.499(5) . ?
C25 C26 1.506(5) . ?
S1 C21 1.833(4) . ?
S2 C23 1.829(4) . ?
C21 C22 1.486(6) . ?
C23 C24 1.386(7) . ?

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
F6 P1 F1 91.1(2) . . ?
F6 P1 F4 90.3(2) . . ?
F1 P1 F4 89.1(2) . . ?
F6 P1 F2 89.7(2) . . ?
F1 P1 F2 90.5(2) . . ?
F4 P1 F2 179.6(2) . . ?
F6 P1 F3 88.8(2) . . ?
F1 P1 F3 179.8(2) . . ?
F4 P1 F3 90.7(2) . . ?
F2 P1 F3 89.7(2) . . ?
F6 P1 F5 178.8(2) . . ?
F1 P1 F5 90.08(19) . . ?
F4 P1 F5 89.9(2) . . ?
F2 P1 F5 90.12(19) . . ?
F3 P1 F5 89.95(19) . . ?
N1 Co1 C4 126.19(12) . . ?
N1 Co1 C5 160.02(11) . . ?
C4 Co1 C5 39.92(6) . . ?
N1 Co1 C3 93.74(12) . . ?
C4 Co1 C3 39.87(6) . . ?
C5 Co1 C3 66.96(9) . . ?
N1 Co1 C1 129.01(11) . . ?
C4 Co1 C1 66.94(9) . . ?
C5 Co1 C1 39.85(6) . . ?
C3 Co1 C1 66.85(9) . . ?
N1 Co1 C2 95.19(11) . . ?
C4 Co1 C2 66.89(9) . . ?
C5 Co1 C2 66.88(9) . . ?
C3 Co1 C2 39.78(6) . . ?
C1 Co1 C2 39.77(6) . . ?
N1 Co1 S1 92.10(9) . . ?
C4 Co1 S1 92.64(8) . . ?
C5 Co1 S1 101.84(8) . . ?
C3 Co1 S1 119.73(7) . . ?
C1 Co1 S1 138.80(8) . . ?
C2 Co1 S1 158.61(7) . . ?
N1 Co1 S2 93.00(9) . . ?
C4 Co1 S2 140.74(8) . . ?
C5 Co1 S2 102.87(8) . . ?
C3 Co1 S2 156.45(8) . . ?
C1 Co1 S2 91.54(8) . . ?
C2 Co1 S2 117.07(7) . . ?
S1 Co1 S2 82.50(3) . . ?
N2 Co2 C15 126.12(12) . . ?
N2 Co2 C11 160.55(11) . . ?
C15 Co2 C11 39.80(6) . . ?
N2 Co2 C14 94.32(12) . . ?
C15 Co2 C14 39.72(5) . . ?
C11 Co2 C14 66.68(9) . . ?
N2 Co2 C12 130.18(11) . . ?
C15 Co2 C12 66.66(9) . . ?
C11 Co2 C12 39.69(6) . . ?
C14 Co2 C12 66.52(9) . . ?
N2 Co2 C13 96.39(11) . . ?
C15 Co2 C13 66.58(8) . . ?
C11 Co2 C13 66.56(9) . . ?
C14 Co2 C13 39.59(5) . . ?
C12 Co2 C13 39.56(6) . . ?
N2 Co2 S2 92.90(10) . . ?
C15 Co2 S2 140.77(8) . . ?
C11 Co2 S2 103.28(8) . . ?
C14 Co2 S2 157.32(7) . . ?
C12 Co2 S2 92.57(8) . . ?
C13 Co2 S2 118.17(7) . . ?
N2 Co2 S1 92.77(9) . . ?
C15 Co2 S1 91.04(7) . . ?
C11 Co2 S1 99.98(7) . . ?
C14 Co2 S1 118.82(7) . . ?
C12 Co2 S1 137.02(7) . . ?
C13 Co2 S1 157.03(7) . . ?
S2 Co2 S1 82.20(3) . . ?
C25 N1 Co1 132.6(3) . . ?
C25 N2 Co2 131.8(3) . . ?
C5 C1 C2 108.0 . . ?
C5 C1 C6 124.7(3) . . ?
C2 C1 C6 126.9(3) . . ?
C5 C1 Co1 69.85(9) . . ?
C2 C1 Co1 70.22(9) . . ?
C6 C1 Co1 131.1(2) . . ?
C1 C2 C3 108.0 . . ?
C1 C2 C7 126.3(3) . . ?
C3 C2 C7 125.7(3) . . ?
C1 C2 Co1 70.01(9) . . ?
C3 C2 Co1 69.94(9) . . ?
C7 C2 Co1 127.1(2) . . ?
C4 C3 C2 108.0 . . ?
C4 C3 C8 126.0(3) . . ?
C2 C3 C8 126.0(3) . . ?
C4 C3 Co1 69.86(9) . . ?
C2 C3 Co1 70.27(9) . . ?
C8 C3 Co1 126.4(2) . . ?
C3 C4 C5 108.0 . . ?
C3 C4 C9 126.1(3) . . ?
C5 C4 C9 125.5(3) . . ?
C3 C4 Co1 70.27(9) . . ?
C5 C4 Co1 70.08(9) . . ?
C9 C4 Co1 131.1(3) . . ?
C4 C5 C1 108.0 . . ?
C4 C5 C10 126.4(3) . . ?
C1 C5 C10 125.6(3) . . ?
C4 C5 Co1 70.00(9) . . ?
C1 C5 Co1 70.30(9) . . ?
C10 C5 Co1 125.7(2) . . ?
C15 C11 C12 108.0 . . ?
C15 C11 C16 126.2(3) . . ?
C12 C11 C16 125.8(3) . . ?
C15 C11 Co2 70.04(9) . . ?
C12 C11 Co2 70.50(9) . . ?
C16 C11 Co2 126.6(2) . . ?
C13 C12 C11 108.0 . . ?
C13 C12 C17 126.9(3) . . ?
C11 C12 C17 124.7(3) . . ?
C13 C12 Co2 70.38(9) . . ?
C11 C12 Co2 69.81(9) . . ?
C17 C12 Co2 130.9(2) . . ?
C12 C13 C14 108.0 . . ?
C12 C13 C18 125.9(3) . . ?
C14 C13 C18 126.0(3) . . ?
C12 C13 Co2 70.06(9) . . ?
C14 C13 Co2 69.96(9) . . ?
C18 C13 Co2 128.9(2) . . ?
C15 C14 C13 108.0 . . ?
C15 C14 C19 125.4(3) . . ?
C13 C14 C19 126.6(3) . . ?
C15 C14 Co2 69.82(9) . . ?
C13 C14 Co2 70.45(9) . . ?
C19 C14 Co2 126.3(2) . . ?
C14 C15 C11 108.0 . . ?
C14 C15 C20 125.9(3) . . ?
C11 C15 C20 125.7(3) . . ?
C14 C15 Co2 70.46(9) . . ?
C11 C15 Co2 70.16(9) . . ?
C20 C15 Co2 130.8(2) . . ?
N1 C25 N2 123.3(3) . . ?
N1 C25 C26 118.6(3) . . ?
N2 C25 C26 118.1(3) . . ?
C21 S1 Co1 108.02(14) . . ?
C21 S1 Co2 108.64(15) . . ?
Co1 S1 Co2 91.67(3) . . ?
C23 S2 Co1 105.13(15) . . ?
C23 S2 Co2 111.4(2) . . ?
Co1 S2 Co2 91.96(4) . . ?
C22 C21 S1 113.8(3) . . ?
C24 C23 S2 119.1(4) . . ?

_refine_diff_density_max         0.675
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.070

