# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_CoPS
_database_code_depnum_ccdc_archive 'CCDC 1985377'
loop_
_audit_author_name
_audit_author_address
'Ralf Haiges'
;University of Southern California
United States of America
;
_audit_update_record             
;
2020-05-27 deposited with the CCDC.	2021-05-14 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            CoPS
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H42 Co P2 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         587.62

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   11.658(3)
_cell_length_b                   9.739(3)
_cell_length_c                   14.049(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.120(3)
_cell_angle_gamma                90
_cell_volume                     1487.9(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4494
_cell_measurement_theta_min      5.211
_cell_measurement_theta_max      60.93
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.198
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             622

_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS, 2016)'
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.85

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'

_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            21559
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         30.47
_diffrn_reflns_theta_full        30.47
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             4494
_reflns_number_gt                4147
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0538
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_number_reflns         4494
_refine_ls_number_parameters     168
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0228P)²+0.6193P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.253
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'

_computing_data_collection       
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_cell_refinement       'APEX3 v2018.7-1 (Bruker AXS, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXTL XT 2014/5 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXTL XL 2018/3 (Bruker AXS, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'SHELXTL XL 2018/3 (Bruker AXS, 2018)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0 0 0 0.01031(5) Uani d . P S 1 . .
S S1 -0.04140(2) -0.13682(2) 0.10453(2) 0.01410(5) Uani d . . . 1 . .
P P1 0.01583(2) 0.17127(2) 0.10788(2) 0.01090(5) Uani d . . . 1 . .
C C15 -0.08242(8) 0.32182(9) 0.05117(7) 0.01324(16) Uani d . . . 1 . .
C C1 -0.09538(10) 0.52364(12) 0.40751(9) 0.0264(2) Uani d . . . 1 . .
H H1 -0.160524 0.539591 0.344359 0.032 Uiso calc U . R 1 . .
C C2 0.02302(11) 0.56699(13) 0.42155(10) 0.0287(2) Uani d . . . 1 . .
H H2 0.038958 0.613018 0.367983 0.034 Uiso calc U . R 1 . .
C C3 0.11815(10) 0.54320(12) 0.51372(10) 0.0292(2) Uani d . . . 1 . .
H H3 0.199148 0.572726 0.523008 0.035 Uiso calc U . R 1 . .
C C4 -0.07826(10) 0.43899(10) 0.12530(7) 0.01870(18) Uani d . . . 1 . .
H H4A -0.119309 0.520066 0.086615 0.028 Uiso calc U . R 1 . .
H H4B 0.007554 0.461414 0.165524 0.028 Uiso calc U . R 1 . .
H H4C -0.120353 0.410365 0.171106 0.028 Uiso calc U . R 1 . .
C C5 -0.21476(9) 0.27369(10) -0.00610(8) 0.01902(18) Uani d . . . 1 . .
H H5A -0.248536 0.234768 0.042575 0.029 Uiso calc U . R 1 . .
H H5B -0.215154 0.2036 -0.056263 0.029 Uiso calc U . R 1 . .
H H5C -0.265133 0.351959 -0.041194 0.029 Uiso calc U . R 1 . .
C C6 0.17150(8) 0.24128(9) 0.17772(7) 0.01372(16) Uani d . . . 1 . .
H H12 0.166668 0.300343 0.234379 0.016 Uiso calc U . R 1 . .
C C7 0.22127(9) 0.32948(10) 0.11088(7) 0.01710(17) Uani d . . . 1 . .
H H6 0.304899 0.35986 0.151114 0.026 Uiso calc U . R 1 . .
H H8 0.168167 0.409792 0.08624 0.026 Uiso calc U . R 1 . .
H H7 0.222566 0.275201 0.052538 0.026 Uiso calc U . R 1 . .
C C8 0.25880(9) 0.12181(10) 0.22545(8) 0.02035(19) Uani d . . . 1 . .
H H9 0.267451 0.064148 0.171263 0.031 Uiso calc U . R 1 . .
H H11 0.225293 0.066837 0.26778 0.031 Uiso calc U . R 1 . .
H H10 0.3395 0.158043 0.26783 0.031 Uiso calc U . R 1 . .
C C9 -0.02936(8) 0.10543(9) 0.21071(7) 0.01342(16) Uani d . . . 1 . .
C C10 -0.05570(8) -0.03568(9) 0.20465(7) 0.01328(16) Uani d . . . 1 . .
C C11 -0.09171(9) -0.09818(10) 0.27955(7) 0.01803(18) Uani d . . . 1 . .
H H16 -0.111336 -0.193216 0.274893 0.022 Uiso calc U . R 1 . .
C C12 -0.09862(10) -0.02089(11) 0.36050(8) 0.02143(19) Uani d . . . 1 . .
H H15 -0.123354 -0.063502 0.410841 0.026 Uiso calc U . R 1 . .
C C13 -0.06964(10) 0.11834(11) 0.36853(8) 0.0222(2) Uani d . . . 1 . .
H H14 -0.073838 0.170314 0.424408 0.027 Uiso calc U . R 1 . .
C C14 -0.03440(10) 0.18114(10) 0.29407(7) 0.01882(18) Uani d . . . 1 . .
H H13 -0.013662 0.275893 0.299857 0.023 Uiso calc U . R 1 . .
H H17 -0.0484(12) 0.3515(13) 0.0012(10) 0.017(3) Uiso d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 S1 . 2.1625(4) ?
Co1 S1 3 2.1625(4) ?
Co1 P1 3 2.2163(5) ?
Co1 P1 . 2.2163(5) ?
S1 C10 . 1.7735(10) ?
P1 C9 . 1.8233(10) ?
P1 C6 . 1.8542(10) ?
P1 C15 . 1.8545(10) ?
C15 C5 . 1.5338(13) ?
C15 C4 . 1.5338(13) ?
C15 H17 . 0.967(13) ?
C1 C2 . 1.3878(16) ?
C1 C3 3_566 1.3895(17) ?
C1 H1 . 0.95 ?
C2 C3 . 1.3877(17) ?
C2 H2 . 0.95 ?
C3 H3 . 0.95 ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 C8 . 1.5321(13) ?
C6 C7 . 1.5327(13) ?
C6 H12 . 1.0 ?
C7 H6 . 0.98 ?
C7 H8 . 0.98 ?
C7 H7 . 0.98 ?
C8 H9 . 0.98 ?
C8 H11 . 0.98 ?
C8 H10 . 0.98 ?
C9 C14 . 1.4029(13) ?
C9 C10 . 1.4041(13) ?
C10 C11 . 1.4044(13) ?
C11 C12 . 1.3902(15) ?
C11 H16 . 0.95 ?
C12 C13 . 1.3922(16) ?
C12 H15 . 0.95 ?
C13 C14 . 1.3953(14) ?
C13 H14 . 0.95 ?
C14 H13 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 Co1 S1 . 3 180.0 ?
S1 Co1 P1 . 3 90.95(2) ?
S1 Co1 P1 3 3 89.05(2) ?
S1 Co1 P1 . . 89.05(2) ?
S1 Co1 P1 3 . 90.95(2) ?
P1 Co1 P1 3 . 180.0 ?
C10 S1 Co1 . . 107.70(4) ?
C9 P1 C6 . . 102.55(4) ?
C9 P1 C15 . . 107.97(4) ?
C6 P1 C15 . . 105.77(4) ?
C9 P1 Co1 . . 107.49(3) ?
C6 P1 Co1 . . 117.58(3) ?
C15 P1 Co1 . . 114.52(3) ?
C5 C15 C4 . . 111.30(8) ?
C5 C15 P1 . . 109.42(6) ?
C4 C15 P1 . . 115.66(6) ?
C5 C15 H17 . . 108.0(7) ?
C4 C15 H17 . . 110.5(8) ?
P1 C15 H17 . . 101.3(8) ?
C2 C1 C3 . 3_566 119.67(11) ?
C2 C1 H1 . . 120.2 ?
C3 C1 H1 3_566 . 120.2 ?
C3 C2 C1 . . 120.09(11) ?
C3 C2 H2 . . 120.0 ?
C1 C2 H2 . . 120.0 ?
C2 C3 C1 . 3_566 120.24(10) ?
C2 C3 H3 . . 119.9 ?
C1 C3 H3 3_566 . 119.9 ?
C15 C4 H4A . . 109.5 ?
C15 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C15 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C15 C5 H5A . . 109.5 ?
C15 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C15 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C8 C6 C7 . . 110.82(8) ?
C8 C6 P1 . . 108.75(6) ?
C7 C6 P1 . . 113.35(6) ?
C8 C6 H12 . . 107.9 ?
C7 C6 H12 . . 107.9 ?
P1 C6 H12 . . 107.9 ?
C6 C7 H6 . . 109.5 ?
C6 C7 H8 . . 109.5 ?
H6 C7 H8 . . 109.5 ?
C6 C7 H7 . . 109.5 ?
H6 C7 H7 . . 109.5 ?
H8 C7 H7 . . 109.5 ?
C6 C8 H9 . . 109.5 ?
C6 C8 H11 . . 109.5 ?
H9 C8 H11 . . 109.5 ?
C6 C8 H10 . . 109.5 ?
H9 C8 H10 . . 109.5 ?
H11 C8 H10 . . 109.5 ?
C14 C9 C10 . . 119.42(8) ?
C14 C9 P1 . . 125.98(7) ?
C10 C9 P1 . . 114.55(7) ?
C9 C10 C11 . . 119.78(8) ?
C9 C10 S1 . . 120.72(7) ?
C11 C10 S1 . . 119.49(7) ?
C12 C11 C10 . . 119.95(9) ?
C12 C11 H16 . . 120.0 ?
C10 C11 H16 . . 120.0 ?
C11 C12 C13 . . 120.65(9) ?
C11 C12 H15 . . 119.7 ?
C13 C12 H15 . . 119.7 ?
C12 C13 C14 . . 119.64(9) ?
C12 C13 H14 . . 120.2 ?
C14 C13 H14 . . 120.2 ?
C13 C14 C9 . . 120.50(9) ?
C13 C14 H13 . . 119.7 ?
C9 C14 H13 . . 119.7 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C9 P1 C15 C5 . . . . -69.26(7) ?
C6 P1 C15 C5 . . . . -178.47(6) ?
Co1 P1 C15 C5 . . . . 50.41(7) ?
C9 P1 C15 C4 . . . . 57.37(8) ?
C6 P1 C15 C4 . . . . -51.83(8) ?
Co1 P1 C15 C4 . . . . 177.05(6) ?
C3 C1 C2 C3 3_566 . . . 0.2(2) ?
C1 C2 C3 C1 . . . 3_566 -0.2(2) ?
C9 P1 C6 C8 . . . . 67.90(7) ?
C15 P1 C6 C8 . . . . -179.07(6) ?
Co1 P1 C6 C8 . . . . -49.71(7) ?
C9 P1 C6 C7 . . . . -168.36(6) ?
C15 P1 C6 C7 . . . . -55.33(7) ?
Co1 P1 C6 C7 . . . . 74.02(7) ?
C6 P1 C9 C14 . . . . 56.57(9) ?
C15 P1 C9 C14 . . . . -54.84(10) ?
Co1 P1 C9 C14 . . . . -178.86(8) ?
C6 P1 C9 C10 . . . . -120.66(7) ?
C15 P1 C9 C10 . . . . 127.94(7) ?
Co1 P1 C9 C10 . . . . 3.92(7) ?
C14 C9 C10 C11 . . . . 2.66(13) ?
P1 C9 C10 C11 . . . . -179.92(7) ?
C14 C9 C10 S1 . . . . -176.22(7) ?
P1 C9 C10 S1 . . . . 1.21(10) ?
Co1 S1 C10 C9 . . . . -5.86(8) ?
Co1 S1 C10 C11 . . . . 175.26(7) ?
C9 C10 C11 C12 . . . . -1.37(14) ?
S1 C10 C11 C12 . . . . 177.52(8) ?
C10 C11 C12 C13 . . . . -0.27(15) ?
C11 C12 C13 C14 . . . . 0.58(16) ?
C12 C13 C14 C9 . . . . 0.74(16) ?
C10 C9 C14 C13 . . . . -2.36(15) ?
P1 C9 C14 C13 . . . . -179.46(8) ?



####################################################################### 
# 
# 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_David_red_CoPS_TS
_database_code_depnum_ccdc_archive 'CCDC 2081397'
loop_
_audit_author_name
_audit_author_address
'Smaranda Marinescu'
;University of Southern California
United States of America
;
_audit_update_record             
;
2021-05-01 deposited with the CCDC.	2021-05-14 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C24 H36 Co K P2 S2'
_chemical_formula_sum            'C24 H36 Co K P2 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         548.62

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   14.737(5)
_cell_length_b                   8.456(3)
_cell_length_c                   21.277(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.798(5)
_cell_angle_gamma                90
_cell_volume                     2651.2(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9594
_cell_measurement_theta_min      5.184
_cell_measurement_theta_max      61.222
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152

_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS, 2016)'
_exptl_absorpt_correction_T_min  0.6511
_exptl_absorpt_correction_T_max  0.7461

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'

_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            63488
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         30.66
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30

_refine_special_details          
;
;

_reflns_number_total             8126
_reflns_number_gt                6701
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0806
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_number_reflns         8126
_refine_ls_number_parameters     323
_refine_ls_number_restraints     6
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0405P)²+1.3336P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.327
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
K K 0.2009 0.2494 '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'

_computing_data_collection       
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_cell_refinement       'APEX2 v2018.1-0 (Bruker AXS, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2017)'
_computing_structure_solution    'SHELXTL XT 2014/5 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXTL XT 2017/1 (Bruker AXS, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  'SHELXTL XT 2017/1 (Bruker AXS, 2017)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.35246(10) 0.87309(18) 0.62253(7) 0.0133(3) Uani d . . . 1.0 . .
C C2 0.29416(11) 0.74814(17) 0.64019(7) 0.0133(3) Uani d . . . 1.0 . .
C C3 0.29154(12) 0.7009(2) 0.70310(8) 0.0191(3) Uani d . . . 1.0 . .
H H3 0.25174 0.618093 0.715023 0.023 Uiso calc U . R 1.0 . .
C C4 0.34629(13) 0.7731(2) 0.74855(8) 0.0233(4) Uani d . . . 1.0 . .
H H4 0.345999 0.736817 0.790808 0.028 Uiso calc U . R 1.0 . .
C C5 0.40161(12) 0.8994(2) 0.73134(8) 0.0219(3) Uani d . . . 1.0 . .
H H5 0.43776 0.951275 0.762366 0.026 Uiso calc U . R 1.0 . .
C C6 0.40431(11) 0.9498(2) 0.66943(8) 0.0179(3) Uani d . . . 1.0 . .
H H6 0.441553 1.03705 0.658545 0.021 Uiso calc U . R 1.0 . .
C C10 0.19906(12) 0.46239(19) 0.60212(8) 0.0204(3) Uani d . . . 1.0 . .
H H10 0.180149 0.464594 0.647067 0.025 Uiso calc U . R 1.0 A 1
C C13 0.39842(10) 0.59918(18) 0.37417(7) 0.0131(3) Uani d . . . 1.0 . .
C C14 0.35367(11) 0.72780(18) 0.34440(7) 0.0136(3) Uani d . . . 1.0 . .
C C15 0.38254(12) 0.7781(2) 0.28513(8) 0.0187(3) Uani d . . . 1.0 . .
H H15 0.351766 0.862791 0.264676 0.022 Uiso calc U . R 1.0 . .
C C16 0.45555(13) 0.7060(2) 0.25579(8) 0.0222(4) Uani d . . . 1.0 . .
H H16 0.475265 0.742563 0.216033 0.027 Uiso calc U . R 1.0 . .
C C17 0.49949(12) 0.5794(2) 0.28527(9) 0.0228(4) Uani d . . . 1.0 . .
H H17 0.549255 0.52962 0.265398 0.027 Uiso calc U . R 1.0 . .
C C18 0.47107(11) 0.5258(2) 0.34337(8) 0.0180(3) Uani d . . . 1.0 . .
H H18 0.501023 0.438522 0.362608 0.022 Uiso calc U . R 1.0 . .
C C19 0.15659(11) 0.74413(18) 0.34829(8) 0.0161(3) Uani d . . . 1.0 . .
H H19 0.103875 0.797124 0.368579 0.019 Uiso calc U . R 1.0 . .
C C20 0.14755(13) 0.5657(2) 0.36105(9) 0.0242(4) Uani d . . . 1.0 . .
H H20A 0.147236 0.547033 0.406504 0.036 Uiso calc U . R 1.0 . .
H H20B 0.198905 0.509702 0.34253 0.036 Uiso calc U . R 1.0 . .
H H20C 0.090745 0.526688 0.342231 0.036 Uiso calc U . R 1.0 . .
C C21 0.14902(14) 0.7778(2) 0.27782(9) 0.0248(4) Uani d . . . 1.0 . .
H H21A 0.151668 0.892175 0.270678 0.037 Uiso calc U . R 1.0 . .
H H21B 0.091244 0.736424 0.261452 0.037 Uiso calc U . R 1.0 . .
H H21C 0.199307 0.726325 0.256159 0.037 Uiso calc U . R 1.0 . .
C C22 0.26313(11) 1.03108(18) 0.36414(8) 0.0170(3) Uani d . . . 1.0 . .
H H22 0.254906 1.037915 0.317485 0.02 Uiso calc U . R 1.0 . .
C C23 0.18400(15) 1.1161(2) 0.39573(11) 0.0336(5) Uani d . . . 1.0 . .
H H23A 0.126461 1.071209 0.380534 0.05 Uiso calc U . R 1.0 . .
H H23B 0.186051 1.229053 0.385466 0.05 Uiso calc U . R 1.0 . .
H H23C 0.188922 1.102527 0.441395 0.05 Uiso calc U . R 1.0 . .
C C24 0.35385(14) 1.1066(2) 0.38269(9) 0.0255(4) Uani d . . . 1.0 . .
H H24A 0.402414 1.05921 0.357938 0.038 Uiso calc U . R 1.0 . .
H H24B 0.366028 1.088367 0.427502 0.038 Uiso calc U . R 1.0 . .
H H24C 0.351268 1.220552 0.374509 0.038 Uiso calc U . R 1.0 . .
P P1 0.22003(3) 0.66963(4) 0.57807(2) 0.01144(8) Uani d . . . 1.0 . .
P P2 0.26151(3) 0.82043(4) 0.38799(2) 0.01117(8) Uani d . . . 1.0 . .
S S1 0.35889(3) 0.93445(4) 0.54285(2) 0.01423(8) Uani d . . . 1.0 . .
S S2 0.36485(3) 0.53442(4) 0.44982(2) 0.01319(8) Uani d . . . 1.0 . .
K K1 0.52689(2) 0.75171(4) 0.48534(2) 0.01717(8) Uani d . . . 1.0 . .
Co Co1 0.27962(2) 0.74232(2) 0.48725(2) 0.01047(5) Uani d . . . 1.0 . .
C C7 0.1084(4) 0.7719(5) 0.5947(3) 0.0168(8) Uani d . P . 0.800(4) B 1
H H7 0.074032 0.705136 0.625051 0.02 Uiso calc U P R 0.800(4) B 1
C C8 0.05173(17) 0.7851(4) 0.53392(13) 0.0319(7) Uani d . P . 0.800(4) B 1
H H8A -0.009309 0.822832 0.543765 0.048 Uiso calc U P R 0.800(4) B 1
H H8B 0.047522 0.680964 0.513828 0.048 Uiso calc U P R 0.800(4) B 1
H H8C 0.080804 0.859735 0.505298 0.048 Uiso calc U P R 0.800(4) B 1
C C9 0.1208(3) 0.9351(5) 0.62362(17) 0.0239(7) Uani d . P . 0.800(4) B 1
H H9A 0.061494 0.986613 0.627324 0.036 Uiso calc U P R 0.800(4) B 1
H H9B 0.159829 0.999104 0.596736 0.036 Uiso calc U P R 0.800(4) B 1
H H9C 0.148948 0.924869 0.665407 0.036 Uiso calc U P R 0.800(4) B 1
C C11 0.11933(17) 0.3913(3) 0.56344(12) 0.0263(6) Uani d . P . 0.800(4) B 1
H H11A 0.111247 0.280077 0.575007 0.039 Uiso calc U P R 0.800(4) B 1
H H11B 0.132604 0.398777 0.518528 0.039 Uiso calc U P R 0.800(4) B 1
H H11C 0.063618 0.450067 0.572261 0.039 Uiso calc U P R 0.800(4) B 1
C C12 0.2822(3) 0.3649(5) 0.59894(19) 0.0222(7) Uani d . P . 0.800(4) B 1
H H12A 0.269515 0.2585 0.614806 0.033 Uiso calc U P R 0.800(4) B 1
H H12B 0.330304 0.413586 0.624673 0.033 Uiso calc U P R 0.800(4) B 1
H H12C 0.301959 0.358055 0.555226 0.033 Uiso calc U P R 0.800(4) B 1
C C12" 0.3069(11) 0.383(2) 0.6140(9) 0.027(3) Uani d . P . 0.200(4) B 2
H H12D 0.304293 0.267668 0.60894 0.041 Uiso calc U P R 0.200(4) B 2
H H12E 0.328534 0.408374 0.656593 0.041 Uiso calc U P R 0.200(4) B 2
H H12F 0.348623 0.427465 0.58326 0.041 Uiso calc U P R 0.200(4) B 2
C C7' 0.1109(19) 0.744(3) 0.6027(14) 0.0168(8) Uani d . P . 0.200(4) B 2
H H7' 0.10092 0.71026 0.647136 0.02 Uiso calc U P R 0.200(4) B 2
C C8' 0.0322(6) 0.6872(14) 0.5631(6) 0.034(3) Uani d . P . 0.200(4) B 2
H H8'A -0.023078 0.742818 0.575534 0.051 Uiso calc U P R 0.200(4) B 2
H H8'B 0.024142 0.573251 0.569169 0.051 Uiso calc U P R 0.200(4) B 2
H H8'C 0.044188 0.708721 0.518706 0.051 Uiso calc U P R 0.200(4) B 2
C C9' 0.1163(14) 0.930(2) 0.6007(7) 0.032(4) Uani d U P . 0.200(4) B 2
H H9'A 0.060427 0.974944 0.617633 0.048 Uiso calc U P R 0.200(4) B 2
H H9'B 0.123525 0.965079 0.557149 0.048 Uiso calc U P R 0.200(4) B 2
H H9'C 0.168377 0.965878 0.626082 0.048 Uiso calc U P R 0.200(4) B 2
C C11' 0.1730(6) 0.3623(10) 0.5388(5) 0.023(2) Uani d . P . 0.200(4) B 2
H H11D 0.170852 0.249308 0.548837 0.034 Uiso calc U P R 0.200(4) B 2
H H11E 0.218863 0.381064 0.506757 0.034 Uiso calc U P R 0.200(4) B 2
H H11F 0.113459 0.396608 0.522778 0.034 Uiso calc U P R 0.200(4) B 2


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 . 1.407(2) ?
C1 C2 . 1.416(2) ?
C1 S1 . 1.7768(17) ?
C2 C3 . 1.398(2) ?
C2 P1 . 1.8277(16) ?
C3 C4 . 1.392(2) ?
C3 H3 . 0.95 ?
C4 C5 . 1.396(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.386(2) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C10 C12 . 1.479(4) ?
C10 C11 . 1.547(3) ?
C10 C11' . 1.632(10) ?
C10 C12" . 1.741(16) ?
C10 P1 . 1.8528(17) ?
C10 H10 . 1.0 ?
C13 C18 . 1.407(2) ?
C13 C14 . 1.417(2) ?
C13 S2 . 1.7770(17) ?
C13 K1 . 3.2740(17) ?
C14 C15 . 1.402(2) ?
C14 P2 . 1.8312(16) ?
C15 C16 . 1.392(2) ?
C15 H15 . 0.95 ?
C16 C17 . 1.395(3) ?
C16 H16 . 0.95 ?
C17 C18 . 1.387(2) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C19 C21 . 1.529(2) ?
C19 C20 . 1.539(2) ?
C19 P2 . 1.8665(17) ?
C19 H19 . 1.0 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 C24 . 1.528(2) ?
C22 C23 . 1.533(2) ?
C22 P2 . 1.8523(17) ?
C22 H22 . 1.0 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 K1 3_676 3.503(2) ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
P1 C7' . 1.81(3) ?
P1 C7 . 1.897(6) ?
P1 Co1 . 2.2203(7) ?
P2 Co1 . 2.2254(8) ?
S1 Co1 . 2.3161(6) ?
S1 K1 . 3.1778(9) ?
S1 K1 3_676 3.2037(9) ?
S2 Co1 . 2.3087(6) ?
S2 K1 . 3.0983(8) ?
S2 K1 3_666 3.2002(8) ?
K1 C12" 3_666 3.45(2) ?
K1 C12 3_666 3.499(4) ?
K1 Co1 . 3.6457(12) ?
K1 K1 3_676 4.3199(14) ?
K1 K1 3_666 4.3763(14) ?
C7 C9 . 1.521(7) ?
C7 C8 . 1.534(6) ?
C7 H7 . 1.0 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C12" H12D . 0.98 ?
C12" H12E . 0.98 ?
C12" H12F . 0.98 ?
C7' C8' . 1.50(3) ?
C7' C9' . 1.58(3) ?
C7' H7' . 1.0 ?
C8' H8'A . 0.98 ?
C8' H8'B . 0.98 ?
C8' H8'C . 0.98 ?
C9' H9'A . 0.98 ?
C9' H9'B . 0.98 ?
C9' H9'C . 0.98 ?
C11' H11D . 0.98 ?
C11' H11E . 0.98 ?
C11' H11F . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 C1 C2 . . 118.79(14) ?
C6 C1 S1 . . 120.43(12) ?
C2 C1 S1 . . 120.78(12) ?
C3 C2 C1 . . 119.50(14) ?
C3 C2 P1 . . 124.35(13) ?
C1 C2 P1 . . 115.97(12) ?
C4 C3 C2 . . 121.09(16) ?
C4 C3 H3 . . 119.5 ?
C2 C3 H3 . . 119.5 ?
C3 C4 C5 . . 119.24(16) ?
C3 C4 H4 . . 120.4 ?
C5 C4 H4 . . 120.4 ?
C6 C5 C4 . . 120.64(16) ?
C6 C5 H5 . . 119.7 ?
C4 C5 H5 . . 119.7 ?
C5 C6 C1 . . 120.65(16) ?
C5 C6 H6 . . 119.7 ?
C1 C6 H6 . . 119.7 ?
C12 C10 C11 . . 112.5(2) ?
C11' C10 C12" . . 97.1(6) ?
C12 C10 P1 . . 111.90(18) ?
C11 C10 P1 . . 110.42(13) ?
C11' C10 P1 . . 107.5(3) ?
C12" C10 P1 . . 104.5(6) ?
C12 C10 H10 . . 107.2 ?
C11 C10 H10 . . 107.2 ?
P1 C10 H10 . . 107.2 ?
C18 C13 C14 . . 118.86(14) ?
C18 C13 S2 . . 120.62(12) ?
C14 C13 S2 . . 120.51(12) ?
C18 C13 K1 . . 94.25(10) ?
C14 C13 K1 . . 106.35(10) ?
S2 C13 K1 . . 68.43(5) ?
C15 C14 C13 . . 119.31(14) ?
C15 C14 P2 . . 124.20(12) ?
C13 C14 P2 . . 116.48(11) ?
C16 C15 C14 . . 121.09(16) ?
C16 C15 H15 . . 119.5 ?
C14 C15 H15 . . 119.5 ?
C15 C16 C17 . . 119.42(16) ?
C15 C16 H16 . . 120.3 ?
C17 C16 H16 . . 120.3 ?
C18 C17 C16 . . 120.48(16) ?
C18 C17 H17 . . 119.8 ?
C16 C17 H17 . . 119.8 ?
C17 C18 C13 . . 120.82(16) ?
C17 C18 H18 . . 119.6 ?
C13 C18 H18 . . 119.6 ?
C21 C19 C20 . . 110.49(14) ?
C21 C19 P2 . . 115.35(12) ?
C20 C19 P2 . . 109.41(11) ?
C21 C19 H19 . . 107.1 ?
C20 C19 H19 . . 107.1 ?
P2 C19 H19 . . 107.1 ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C19 C21 H21A . . 109.5 ?
C19 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C19 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C24 C22 C23 . . 111.02(16) ?
C24 C22 P2 . . 110.21(12) ?
C23 C22 P2 . . 108.56(12) ?
C24 C22 H22 . . 109.0 ?
C23 C22 H22 . . 109.0 ?
P2 C22 H22 . . 109.0 ?
C22 C23 H23A . . 109.5 ?
C22 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C22 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C22 C24 K1 . 3_676 141.00(12) ?
C22 C24 H24A . . 109.5 ?
K1 C24 H24A 3_676 . 102.0 ?
C22 C24 H24B . . 109.5 ?
K1 C24 H24B 3_676 . 36.0 ?
H24A C24 H24B . . 109.5 ?
C22 C24 H24C . . 109.5 ?
K1 C24 H24C 3_676 . 79.8 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C7' P1 C2 . . 100.9(10) ?
C7' P1 C10 . . 95.5(7) ?
C2 P1 C10 . . 104.13(7) ?
C2 P1 C7 . . 102.2(2) ?
C10 P1 C7 . . 103.37(14) ?
C7' P1 Co1 . . 121.3(7) ?
C2 P1 Co1 . . 106.80(6) ?
C10 P1 Co1 . . 124.87(6) ?
C7 P1 Co1 . . 113.02(13) ?
C14 P2 C22 . . 105.08(7) ?
C14 P2 C19 . . 103.80(8) ?
C22 P2 C19 . . 102.84(7) ?
C14 P2 Co1 . . 105.89(5) ?
C22 P2 Co1 . . 122.93(6) ?
C19 P2 Co1 . . 114.49(6) ?
C1 S1 Co1 . . 104.43(6) ?
C1 S1 K1 . . 106.12(5) ?
Co1 S1 K1 . . 81.51(2) ?
C1 S1 K1 . 3_676 117.11(5) ?
Co1 S1 K1 . 3_676 138.42(2) ?
K1 S1 K1 . 3_676 85.21(2) ?
C13 S2 Co1 . . 103.74(5) ?
C13 S2 K1 . . 79.33(5) ?
Co1 S2 K1 . . 83.42(3) ?
C13 S2 K1 . 3_666 118.69(5) ?
Co1 S2 K1 . 3_666 134.21(2) ?
K1 S2 K1 . 3_666 88.01(2) ?
S2 K1 S1 . . 77.31(3) ?
S2 K1 S2 . 3_666 91.99(2) ?
S1 K1 S2 . 3_666 126.02(2) ?
S2 K1 S1 . 3_676 148.292(18) ?
S1 K1 S1 . 3_676 94.79(2) ?
S2 K1 S1 3_666 3_676 116.55(3) ?
S2 K1 C13 . . 32.24(3) ?
S1 K1 C13 . . 91.37(4) ?
S2 K1 C13 3_666 . 107.06(3) ?
S1 K1 C13 3_676 . 119.41(3) ?
S2 K1 C12" . 3_666 101.9(2) ?
S1 K1 C12" . 3_666 163.7(3) ?
S2 K1 C12" 3_666 3_666 70.2(3) ?
S1 K1 C12" 3_676 3_666 77.2(3) ?
C13 K1 C12" . 3_666 80.5(2) ?
S2 K1 C12 . 3_666 109.28(6) ?
S1 K1 C12 . 3_666 166.08(7) ?
S2 K1 C12 3_666 3_666 66.94(7) ?
S1 K1 C12 3_676 3_666 73.10(7) ?
C13 K1 C12 . 3_666 88.83(7) ?
S2 K1 C24 . 3_676 140.78(3) ?
S1 K1 C24 . 3_676 84.84(4) ?
S2 K1 C24 3_666 3_676 70.83(4) ?
S1 K1 C24 3_676 3_676 66.90(3) ?
C13 K1 C24 . 3_676 172.99(4) ?
C12 K1 C24 3_666 3_676 96.27(7) ?
S2 K1 Co1 . . 38.984(14) ?
S1 K1 Co1 . . 38.929(14) ?
S2 K1 Co1 3_666 . 118.106(16) ?
S1 K1 Co1 3_676 . 123.229(17) ?
C13 K1 Co1 . . 55.35(3) ?
C12" K1 Co1 3_666 . 135.9(2) ?
C12 K1 Co1 3_666 . 144.14(6) ?
C24 K1 Co1 3_676 . 119.27(4) ?
S2 K1 K1 . 3_676 117.99(2) ?
S1 K1 K1 . 3_676 47.647(11) ?
S2 K1 K1 3_666 3_676 139.82(2) ?
S1 K1 K1 3_676 3_676 47.143(18) ?
C13 K1 K1 . 3_676 112.45(3) ?
C12 K1 K1 3_666 3_676 119.89(7) ?
C24 K1 K1 3_676 3_676 69.07(3) ?
Co1 K1 K1 . 3_676 80.452(11) ?
S2 K1 K1 . 3_666 46.953(12) ?
S1 K1 K1 . 3_666 105.93(2) ?
S2 K1 K1 3_666 3_666 45.035(17) ?
S1 K1 K1 3_676 3_666 158.295(18) ?
C13 K1 K1 . 3_666 67.40(3) ?
C12 K1 K1 3_666 3_666 86.98(7) ?
C24 K1 K1 3_676 3_666 107.96(3) ?
Co1 K1 K1 . 3_666 78.122(11) ?
K1 K1 K1 3_676 3_666 152.99(2) ?
P1 Co1 P2 . . 149.82(2) ?
P1 Co1 S2 . . 108.25(2) ?
P2 Co1 S2 . . 87.55(2) ?
P1 Co1 S1 . . 87.28(2) ?
P2 Co1 S1 . . 109.24(2) ?
S2 Co1 S1 . . 115.93(3) ?
P1 Co1 K1 . . 115.038(17) ?
P2 Co1 K1 . . 95.143(15) ?
S2 Co1 K1 . . 57.593(16) ?
S1 Co1 K1 . . 59.556(15) ?
C9 C7 C8 . . 109.6(3) ?
C9 C7 P1 . . 112.9(4) ?
C8 C7 P1 . . 109.8(4) ?
C9 C7 H7 . . 108.1 ?
C8 C7 H7 . . 108.1 ?
P1 C7 H7 . . 108.1 ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C7 C9 H9A . . 109.5 ?
C7 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C7 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C10 C12 K1 . 3_666 148.5(2) ?
C10 C12 H12A . . 109.5 ?
K1 C12 H12A 3_666 . 94.4 ?
C10 C12 H12B . . 109.5 ?
K1 C12 H12B 3_666 . 79.9 ?
H12A C12 H12B . . 109.5 ?
C10 C12 H12C . . 109.5 ?
K1 C12 H12C 3_666 . 41.0 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C10 C12" K1 . 3_666 133.8(8) ?
C10 C12" H12D . . 109.5 ?
K1 C12" H12D 3_666 . 68.4 ?
C10 C12" H12E . . 109.5 ?
K1 C12" H12E 3_666 . 114.5 ?
H12D C12" H12E . . 109.5 ?
C10 C12" H12F . . 109.5 ?
K1 C12" H12F 3_666 . 42.3 ?
H12D C12" H12F . . 109.5 ?
H12E C12" H12F . . 109.5 ?
C8' C7' C9' . . 110.0(17) ?
C8' C7' P1 . . 114.1(19) ?
C9' C7' P1 . . 107.0(16) ?
C8' C7' H7' . . 108.5 ?
C9' C7' H7' . . 108.5 ?
P1 C7' H7' . . 108.5 ?
C7' C8' H8'A . . 109.5 ?
C7' C8' H8'B . . 109.5 ?
H8'A C8' H8'B . . 109.5 ?
C7' C8' H8'C . . 109.5 ?
H8'A C8' H8'C . . 109.5 ?
H8'B C8' H8'C . . 109.5 ?
C7' C9' H9'A . . 109.5 ?
C7' C9' H9'B . . 109.5 ?
H9'A C9' H9'B . . 109.5 ?
C7' C9' H9'C . . 109.5 ?
H9'A C9' H9'C . . 109.5 ?
H9'B C9' H9'C . . 109.5 ?
C10 C11' H11D . . 109.5 ?
C10 C11' H11E . . 109.5 ?
H11D C11' H11E . . 109.5 ?
C10 C11' H11F . . 109.5 ?
H11D C11' H11F . . 109.5 ?
H11E C11' H11F . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . -2.0(2) ?
S1 C1 C2 C3 . . . . 179.04(13) ?
C6 C1 C2 P1 . . . . 173.44(12) ?
S1 C1 C2 P1 . . . . -5.56(17) ?
C1 C2 C3 C4 . . . . -0.9(3) ?
P1 C2 C3 C4 . . . . -175.93(14) ?
C2 C3 C4 C5 . . . . 2.9(3) ?
C3 C4 C5 C6 . . . . -1.9(3) ?
C4 C5 C6 C1 . . . . -1.0(3) ?
C2 C1 C6 C5 . . . . 2.9(2) ?
S1 C1 C6 C5 . . . . -178.06(13) ?
C18 C13 C14 C15 . . . . 0.3(2) ?
S2 C13 C14 C15 . . . . 178.96(12) ?
K1 C13 C14 C15 . . . . 104.73(14) ?
C18 C13 C14 P2 . . . . -178.62(12) ?
S2 C13 C14 P2 . . . . 0.07(17) ?
K1 C13 C14 P2 . . . . -74.16(11) ?
C13 C14 C15 C16 . . . . -1.4(2) ?
P2 C14 C15 C16 . . . . 177.41(14) ?
C14 C15 C16 C17 . . . . 1.3(3) ?
C15 C16 C17 C18 . . . . -0.2(3) ?
C16 C17 C18 C13 . . . . -1.0(3) ?
C14 C13 C18 C17 . . . . 0.9(2) ?
S2 C13 C18 C17 . . . . -177.80(13) ?
K1 C13 C18 C17 . . . . -110.40(15) ?
C23 C22 C24 K1 . . . 3_676 45.1(2) ?
P2 C22 C24 K1 . . . 3_676 -75.20(19) ?
C3 C2 P1 C7' . . . . 66.7(7) ?
C1 C2 P1 C7' . . . . -108.5(7) ?
C3 C2 P1 C10 . . . . -31.91(16) ?
C1 C2 P1 C10 . . . . 152.94(12) ?
C3 C2 P1 C7 . . . . 75.43(18) ?
C1 C2 P1 C7 . . . . -99.72(16) ?
C3 C2 P1 Co1 . . . . -165.69(13) ?
C1 C2 P1 Co1 . . . . 19.16(13) ?
C11' C10 P1 C7' . . . . 101.5(11) ?
C12" C10 P1 C7' . . . . -156.0(12) ?
C12 C10 P1 C2 . . . . -67.6(2) ?
C11 C10 P1 C2 . . . . 166.24(15) ?
C11' C10 P1 C2 . . . . -155.8(4) ?
C12" C10 P1 C2 . . . . -53.3(6) ?
C12 C10 P1 C7 . . . . -174.0(3) ?
C11 C10 P1 C7 . . . . 59.8(3) ?
C12 C10 P1 Co1 . . . . 55.0(2) ?
C11 C10 P1 Co1 . . . . -71.16(17) ?
C11' C10 P1 Co1 . . . . -33.2(4) ?
C12" C10 P1 Co1 . . . . 69.3(6) ?
C15 C14 P2 C22 . . . . -30.33(16) ?
C13 C14 P2 C22 . . . . 148.50(12) ?
C15 C14 P2 C19 . . . . 77.32(15) ?
C13 C14 P2 C19 . . . . -103.85(13) ?
C15 C14 P2 Co1 . . . . -161.77(13) ?
C13 C14 P2 Co1 . . . . 17.05(13) ?
C24 C22 P2 C14 . . . . -61.48(13) ?
C23 C22 P2 C14 . . . . 176.73(13) ?
C24 C22 P2 C19 . . . . -169.82(12) ?
C23 C22 P2 C19 . . . . 68.39(14) ?
C24 C22 P2 Co1 . . . . 59.33(14) ?
C23 C22 P2 Co1 . . . . -62.46(15) ?
C21 C19 P2 C14 . . . . -57.25(14) ?
C20 C19 P2 C14 . . . . 68.03(13) ?
C21 C19 P2 C22 . . . . 52.06(14) ?
C20 C19 P2 C22 . . . . 177.34(12) ?
C21 C19 P2 Co1 . . . . -172.19(10) ?
C20 C19 P2 Co1 . . . . -46.90(13) ?
C6 C1 S1 Co1 . . . . 170.89(12) ?
C2 C1 S1 Co1 . . . . -10.13(14) ?
C6 C1 S1 K1 . . . . 85.72(13) ?
C2 C1 S1 K1 . . . . -95.29(13) ?
C6 C1 S1 K1 . . . 3_676 -7.16(15) ?
C2 C1 S1 K1 . . . 3_676 171.83(10) ?
C18 C13 S2 Co1 . . . . 162.31(12) ?
C14 C13 S2 Co1 . . . . -16.36(13) ?
K1 C13 S2 Co1 . . . . 80.44(3) ?
C18 C13 S2 K1 . . . . 81.87(13) ?
C14 C13 S2 K1 . . . . -96.80(13) ?
C18 C13 S2 K1 . . . 3_666 0.11(15) ?
C14 C13 S2 K1 . . . 3_666 -178.56(10) ?
K1 C13 S2 K1 . . . 3_666 -81.76(4) ?
C2 P1 C7 C9 . . . . 31.1(3) ?
C10 P1 C7 C9 . . . . 139.0(3) ?
Co1 P1 C7 C9 . . . . -83.3(3) ?
C2 P1 C7 C8 . . . . 153.8(2) ?
C10 P1 C7 C8 . . . . -98.3(2) ?
Co1 P1 C7 C8 . . . . 39.4(3) ?
C11 C10 C12 K1 . . . 3_666 78.2(4) ?
P1 C10 C12 K1 . . . 3_666 -46.8(4) ?
C11' C10 C12" K1 . . . 3_666 32.9(11) ?
P1 C10 C12" K1 . . . 3_666 -77.3(9) ?
C2 P1 C7' C8' . . . . -175.2(12) ?
C10 P1 C7' C8' . . . . -69.6(13) ?
Co1 P1 C7' C8' . . . . 67.3(15) ?
C2 P1 C7' C9' . . . . 62.8(16) ?
C10 P1 C7' C9' . . . . 168.4(15) ?
Co1 P1 C7' C9' . . . . -55.(2) ?



