# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_e22gkk8
_database_code_depnum_ccdc_archive 'CCDC 2325830'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2024-01-16 deposited with the CCDC.	2024-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H44 Co N2 P2 S4, F6 P'
_chemical_formula_sum            'C36 H44 Co F6 N2 P3 S4'
_chemical_formula_weight         898.81

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'
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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   17.4123(9)
_cell_length_b                   17.6371(8)
_cell_length_c                   14.0413(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.348(7)
_cell_angle_gamma                90
_cell_volume                     4092.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10229
_cell_measurement_theta_min      3.3570
_cell_measurement_theta_max      28.6600

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.735
_exptl_crystal_size_mid          0.608
_exptl_crystal_size_min          0.291
_exptl_absorpt_coefficient_mu    0.797
_shelx_estimated_absorpt_T_min   0.592
_shelx_estimated_absorpt_T_max   0.801
_exptl_absorpt_correction_T_min  0.87963
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.915
_oxdiff_exptl_absorpt_empirical_full_max 1.111
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      149.9(7)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_reflns_number            25672
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.057
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4665
_reflns_number_gt                3397
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
 The cation is located on a two fold axis. The C2 backbone of the C2H4Ph2P2
 ligand sitting on the two fold axis is disordered over two sites in the 
 ratio 1:1 while the phenyl groups are disordered in the ratio 64:36. 
 The N-Et2 ligand also shows disorder in the ratio 64:36.
 PF6 which is sitting on a two fold axis and a glide plane is disordered over 
 two sites in the ratio 1:1 and was refined with 25% occupation for each part. 
 Bond lengths restraints were applied for all P-F bonnds and ADP restraints for 
 all F atoms.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+18.0950P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4665
_refine_ls_number_parameters     450
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_ref         0.1417
_refine_ls_wR_factor_gt          0.1242
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.56789(6) 0.19991(6) 0.70104(9) 0.0572(3) Uani 1 1 d . . . . .
C1 C 0.4625(7) 0.2898(7) 0.7459(11) 0.080(4) Uani 0.5 1 d . . P . .
H1A H 0.426330 0.334485 0.731374 0.096 Uiso 0.5 1 calc R U P A .
H1B H 0.428220 0.243766 0.732368 0.096 Uiso 0.5 1 calc R U P . .
C1A C 0.5065(9) 0.2904(6) 0.6868(11) 0.093(5) Uani 0.5 1 d . . P A .
H1C H 0.506591 0.243780 0.647616 0.111 Uiso 0.5 1 calc R U P . .
H1D H 0.506906 0.337900 0.649291 0.111 Uiso 0.5 1 calc R U P . .
C2 C 0.6824(3) 0.2018(5) 0.7637(6) 0.056(3) Uani 0.646(9) 1 d G . P A 1
C3 C 0.7309(4) 0.1622(5) 0.7189(6) 0.069(3) Uani 0.646(9) 1 d G . P A 1
H3 H 0.706808 0.133662 0.659567 0.082 Uiso 0.646(9) 1 calc R U P A 1
C4 C 0.8146(4) 0.1643(5) 0.7608(7) 0.084(3) Uani 0.646(9) 1 d G . P A 1
H4 H 0.847720 0.137217 0.730177 0.101 Uiso 0.646(9) 1 calc R U P A 1
C5 C 0.8498(3) 0.2060(7) 0.8476(6) 0.117(5) Uani 0.646(9) 1 d G . P A 1
H5 H 0.907005 0.207451 0.876284 0.141 Uiso 0.646(9) 1 calc R U P A 1
C6 C 0.8013(5) 0.2456(7) 0.8925(5) 0.135(7) Uani 0.646(9) 1 d G . P A 1
H6 H 0.825379 0.274130 0.951782 0.161 Uiso 0.646(9) 1 calc R U P A 1
C7 C 0.7176(4) 0.2435(6) 0.8505(5) 0.102(4) Uani 0.646(9) 1 d G . P A 1
H7 H 0.684467 0.270576 0.881174 0.123 Uiso 0.646(9) 1 calc R U P A 1
C8 C 0.5578(6) 0.2094(6) 0.5763(6) 0.065(3) Uani 0.646(9) 1 d G . P A 1
C9 C 0.5509(7) 0.1465(5) 0.5144(9) 0.077(4) Uani 0.646(9) 1 d G . P A 1
H9 H 0.546972 0.097151 0.539653 0.093 Uiso 0.646(9) 1 calc R U P A 1
C10 C 0.5498(6) 0.1558(7) 0.4157(8) 0.110(5) Uani 0.646(9) 1 d G . P A 1
H10 H 0.545123 0.112841 0.373465 0.132 Uiso 0.646(9) 1 calc R U P A 1
C11 C 0.5556(6) 0.2280(8) 0.3788(5) 0.140(7) Uani 0.646(9) 1 d G . P A 1
H11 H 0.554839 0.234364 0.311365 0.168 Uiso 0.646(9) 1 calc R U P A 1
C12 C 0.5625(6) 0.2909(7) 0.4407(7) 0.144(7) Uani 0.646(9) 1 d G . P A 1
H12 H 0.566403 0.340197 0.415454 0.173 Uiso 0.646(9) 1 calc R U P A 1
C13 C 0.5636(5) 0.2815(5) 0.5394(7) 0.107(5) Uani 0.646(9) 1 d G . P A 1
H13 H 0.568252 0.324509 0.581643 0.129 Uiso 0.646(9) 1 calc R U P A 1
C2A C 0.6617(6) 0.2222(7) 0.7607(10) 0.044(3) Uani 0.354(9) 1 d G . P A 2
C3A C 0.7230(7) 0.1790(7) 0.7441(10) 0.050(4) Uani 0.354(9) 1 d G . P A 2
H3A H 0.709925 0.138124 0.697754 0.060 Uiso 0.354(9) 1 calc R U P A 2
C4A C 0.8035(6) 0.1956(8) 0.7954(10) 0.070(5) Uani 0.354(9) 1 d G . P A 2
H4A H 0.845390 0.166030 0.784109 0.084 Uiso 0.354(9) 1 calc R U P A 2
C5A C 0.8226(6) 0.2554(9) 0.8633(9) 0.084(7) Uani 0.354(9) 1 d G . P A 2
H5A H 0.877625 0.266712 0.898375 0.101 Uiso 0.354(9) 1 calc R U P A 2
C6A C 0.7613(8) 0.2986(9) 0.8799(9) 0.114(9) Uani 0.354(9) 1 d G . P A 2
H6A H 0.774396 0.339489 0.926287 0.137 Uiso 0.354(9) 1 calc R U P A 2
C7A C 0.6808(7) 0.2820(8) 0.8286(11) 0.091(6) Uani 0.354(9) 1 d G . P A 2
H7A H 0.638931 0.311585 0.839933 0.109 Uiso 0.354(9) 1 calc R U P A 2
C8A C 0.5689(9) 0.1976(7) 0.5566(8) 0.038(3) Uani 0.354(9) 1 d G . P A 2
C9A C 0.5457(10) 0.1349(6) 0.4942(11) 0.047(4) Uani 0.354(9) 1 d G . P A 2
H9A H 0.525264 0.091031 0.517228 0.057 Uiso 0.354(9) 1 calc R U P A 2
C10A C 0.5523(9) 0.1364(5) 0.3981(10) 0.048(3) Uani 0.354(9) 1 d G . P A 2
H10A H 0.536409 0.093572 0.355476 0.058 Uiso 0.354(9) 1 calc R U P A 2
C11A C 0.5822(8) 0.2007(5) 0.3645(7) 0.055(4) Uani 0.354(9) 1 d G . P A 2
H11A H 0.586714 0.201688 0.298798 0.066 Uiso 0.354(9) 1 calc R U P A 2
C12A C 0.6055(8) 0.2634(5) 0.4269(8) 0.067(5) Uani 0.354(9) 1 d G . P A 2
H12A H 0.625874 0.307264 0.403872 0.080 Uiso 0.354(9) 1 calc R U P A 2
C13A C 0.5988(8) 0.2619(6) 0.5230(8) 0.061(4) Uani 0.354(9) 1 d G . P A 2
H13A H 0.614730 0.304725 0.565625 0.073 Uiso 0.354(9) 1 calc R U P A 2
C14 C 0.3575(2) 0.0310(2) 0.6582(4) 0.0612(11) Uani 1 1 d D . . . .
N1 N 0.2890(7) -0.0023(8) 0.6025(10) 0.073(4) Uani 0.646(9) 1 d D . P A 1
C15 C 0.2441(7) -0.0486(9) 0.6648(15) 0.099(5) Uani 0.646(9) 1 d . . P A 1
H15A H 0.262338 -0.032092 0.735767 0.119 Uiso 0.646(9) 1 calc R U P A 1
H15B H 0.184868 -0.040777 0.637151 0.119 Uiso 0.646(9) 1 calc R U P A 1
C16 C 0.2643(8) -0.1299(7) 0.6572(15) 0.187(8) Uani 0.646(9) 1 d . . P A 1
H16A H 0.246677 -0.145255 0.586583 0.281 Uiso 0.646(9) 1 calc R U P A 1
H16B H 0.236548 -0.160909 0.694259 0.281 Uiso 0.646(9) 1 calc R U P A 1
H16C H 0.322857 -0.136998 0.685908 0.281 Uiso 0.646(9) 1 calc R U P A 1
C17 C 0.2477(12) 0.0077(14) 0.500(2) 0.101(7) Uani 0.646(9) 1 d . . P A 1
H17A H 0.220135 -0.040152 0.471699 0.122 Uiso 0.646(9) 1 calc R U P A 1
H17B H 0.287219 0.019747 0.464505 0.122 Uiso 0.646(9) 1 calc R U P A 1
C18 C 0.1830(8) 0.0738(7) 0.4815(8) 0.135(5) Uani 0.646(9) 1 d . . P A 1
H18A H 0.146978 0.064484 0.521696 0.203 Uiso 0.646(9) 1 calc R U P A 1
H18B H 0.151085 0.075494 0.410272 0.203 Uiso 0.646(9) 1 calc R U P A 1
H18C H 0.210810 0.122378 0.501262 0.203 Uiso 0.646(9) 1 calc R U P A 1
N1A N 0.2854(10) -0.0064(17) 0.6306(17) 0.071(7) Uani 0.354(9) 1 d D . P A 2
C15A C 0.2678(14) -0.0701(16) 0.675(2) 0.078(7) Uani 0.354(9) 1 d . . P A 2
H15C H 0.310966 -0.082324 0.737848 0.093 Uiso 0.354(9) 1 calc R U P A 2
H15D H 0.258589 -0.114343 0.628855 0.093 Uiso 0.354(9) 1 calc R U P A 2
C16A C 0.1906(11) -0.0451(10) 0.693(2) 0.150(11) Uani 0.354(9) 1 d . . P A 2
H16D H 0.200116 0.002953 0.730285 0.224 Uiso 0.354(9) 1 calc R U P A 2
H16E H 0.173976 -0.083811 0.732961 0.224 Uiso 0.354(9) 1 calc R U P A 2
H16F H 0.147886 -0.038278 0.629097 0.224 Uiso 0.354(9) 1 calc R U P A 2
C17A C 0.2355(15) 0.019(3) 0.518(3) 0.099(14) Uani 0.354(9) 1 d . . P A 2
H17C H 0.176487 0.015800 0.506267 0.119 Uiso 0.354(9) 1 calc R U P A 2
H17D H 0.249686 0.070920 0.503887 0.119 Uiso 0.354(9) 1 calc R U P A 2
C18A C 0.2615(13) -0.0385(16) 0.4523(13) 0.134(9) Uani 0.354(9) 1 d . . P A 2
H18D H 0.316247 -0.026380 0.451852 0.201 Uiso 0.354(9) 1 calc R U P A 2
H18E H 0.223940 -0.036276 0.383709 0.201 Uiso 0.354(9) 1 calc R U P A 2
H18F H 0.260840 -0.089667 0.479391 0.201 Uiso 0.354(9) 1 calc R U P A 2
S1 S 0.40373(6) 0.09346(6) 0.59924(9) 0.0577(3) Uani 1 1 d . . . . .
S2 S 0.41440(6) 0.02062(5) 0.78068(9) 0.0558(3) Uani 1 1 d . . . . .
Co1 Co 0.500000 0.10900(4) 0.750000 0.0456(2) Uani 1 2 d S T P A .
P2 P 0.5031(8) 0.5163(4) 0.6869(10) 0.104(6) Uani 0.25 1 d D . P B -1
F1 F 0.498(2) 0.4527(12) 0.6030(17) 0.180(9) Uani 0.25 1 d D U P B -1
F2 F 0.4642(14) 0.4575(8) 0.739(2) 0.105(6) Uani 0.25 1 d D U P B -1
F3 F 0.5902(10) 0.4841(14) 0.739(2) 0.137(7) Uani 0.25 1 d D U P B -1
F4 F 0.5418(12) 0.5651(10) 0.6187(13) 0.129(5) Uani 0.25 1 d D U P B -1
F5 F 0.4161(11) 0.5490(9) 0.6274(19) 0.119(6) Uani 0.25 1 d D U P B -1
F6 F 0.5146(16) 0.5849(13) 0.762(2) 0.102(8) Uani 0.25 1 d D U P B -1
P2A P 0.4859(6) 0.5192(7) 0.6835(9) 0.102(6) Uani 0.25 1 d D . P C -2
F1A F 0.4294(13) 0.4518(9) 0.648(2) 0.153(7) Uani 0.25 1 d D U P C -2
F2A F 0.4837(19) 0.4814(14) 0.7773(15) 0.128(9) Uani 0.25 1 d D U P C -2
F3A F 0.5529(15) 0.4685(13) 0.670(3) 0.140(7) Uani 0.25 1 d D U P C -2
F4A F 0.464(2) 0.5521(13) 0.581(2) 0.175(9) Uani 0.25 1 d . U P C -2
F5A F 0.4153(16) 0.5594(12) 0.703(2) 0.142(8) Uani 0.25 1 d D U P C -2
F6A F 0.542(2) 0.581(2) 0.735(3) 0.196(17) Uani 0.25 1 d D U P C -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C2A 1.632(9) . ?
P1 C8 1.713(8) . ?
P1 C1 1.896(12) 2_656 ?
P1 C1A 1.896(11) . ?
P1 C2 1.909(5) . ?
P1 C8A 2.034(9) . ?
P1 Co1 2.2255(11) . ?
P1 H1B 1.199(13) 2_656 ?
C1 C1A 0.929(15) 2_656 ?
C1 C1A 1.295(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1A C1A 1.86(2) 2_656 ?
C1A H1C 0.9900 . ?
C1A H1D 0.9900 . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C2A C3A 1.3900 . ?
C2A C7A 1.3900 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9500 . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9500 . ?
C6A C7A 1.3900 . ?
C6A H6A 0.9500 . ?
C7A H7A 0.9500 . ?
C8A C9A 1.3900 . ?
C8A C13A 1.3900 . ?
C9A C10A 1.3900 . ?
C9A H9A 0.9500 . ?
C10A C11A 1.3900 . ?
C10A H10A 0.9500 . ?
C11A C12A 1.3900 . ?
C11A H11A 0.9500 . ?
C12A C13A 1.3900 . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
C14 N1 1.339(10) . ?
C14 N1A 1.362(12) . ?
C14 S2 1.702(5) . ?
C14 S1 1.722(4) . ?
N1 C17 1.40(3) . ?
N1 C15 1.57(2) . ?
C15 C16 1.487(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.59(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N1A C15A 1.36(4) . ?
N1A C17A 1.61(5) . ?
C15A C16A 1.52(3) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A C18A 1.52(4) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
S1 Co1 2.2654(11) . ?
S2 Co1 2.2893(10) . ?
P2 F2 1.542(15) . ?
P2 F3 1.569(15) . ?
P2 F6 1.577(15) . ?
P2 F4 1.586(14) . ?
P2 F5 1.590(14) . ?
P2 F1 1.609(14) . ?
P2A F2A 1.487(18) . ?
P2A F6A 1.490(18) . ?
P2A F4A 1.49(3) . ?
P2A F5A 1.516(16) . ?
P2A F1A 1.524(15) . ?
P2A F3A 1.530(16) . ?

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
C8 P1 C1 111.7(6) . 2_656 ?
C2A P1 C1A 106.9(7) . . ?
C8 P1 C1A 86.4(5) . . ?
C8 P1 C2 103.1(4) . . ?
C1 P1 C2 100.6(4) 2_656 . ?
C1A P1 C2 120.4(5) . . ?
C2A P1 C8A 101.2(7) . . ?
C1 P1 C8A 120.0(6) 2_656 . ?
C1A P1 C8A 95.3(6) . . ?
C2A P1 Co1 123.9(6) . . ?
C8 P1 Co1 119.5(4) . . ?
C1 P1 Co1 103.9(5) 2_656 . ?
C1A P1 Co1 107.6(4) . . ?
C2 P1 Co1 116.7(3) . . ?
C8A P1 Co1 117.8(4) . . ?
C8 P1 H1B 134.2(8) . 2_656 ?
C1A P1 H1B 55.3(6) . 2_656 ?
C2 P1 H1B 80.5(6) . 2_656 ?
Co1 P1 H1B 97.4(7) . 2_656 ?
C1A C1 C1A 112.4(15) 2_656 . ?
C1A C1 P1 75.8(12) 2_656 2_656 ?
C1A C1 P1 123.7(11) . 2_656 ?
C1A C1 H1A 109.1 2_656 . ?
C1A C1 H1A 109.1 . . ?
P1 C1 H1A 120.5 2_656 . ?
C1A C1 H1B 109.1 2_656 . ?
C1A C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C1 C1A C1 67.5(15) 2_656 . ?
C1 C1A P1 75.8(13) 2_656 . ?
C1 C1A P1 110.6(10) . . ?
C1A C1A P1 97.7(8) 2_656 . ?
C1 C1A H1C 116.9 2_656 . ?
C1 C1A H1C 116.9 . . ?
C1A C1A H1C 123.5 2_656 . ?
C1 C1A H1D 116.9 2_656 . ?
C1 C1A H1D 116.9 . . ?
C1A C1A H1D 122.1 2_656 . ?
P1 C1A H1D 132.1 . . ?
H1C C1A H1D 114.0 . . ?
C1 C1A H1B 88.3(11) . 2_656 ?
C1A C1A H1B 65.6(8) 2_656 2_656 ?
H1C C1A H1B 80.7 . 2_656 ?
H1D C1A H1B 134.9 . 2_656 ?
C3 C2 C7 120.0 . . ?
C3 C2 P1 118.5(4) . . ?
C7 C2 P1 121.5(4) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C9 C8 C13 120.0 . . ?
C9 C8 P1 121.5(6) . . ?
C13 C8 P1 118.3(6) . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C3A C2A C7A 120.0 . . ?
C3A C2A P1 118.6(7) . . ?
C7A C2A P1 121.4(7) . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C7A C6A C5A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C6A C7A C2A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C2A C7A H7A 120.0 . . ?
C9A C8A C13A 120.0 . . ?
C9A C8A P1 123.5(6) . . ?
C13A C8A P1 116.4(6) . . ?
C10A C9A C8A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C12A C13A C8A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C8A C13A H13A 120.0 . . ?
N1 C14 S2 132.1(7) . . ?
N1A C14 S2 115.2(11) . . ?
N1 C14 S1 117.7(7) . . ?
N1A C14 S1 134.5(12) . . ?
S2 C14 S1 110.1(2) . . ?
C14 N1 C17 128.2(13) . . ?
C14 N1 C15 114.3(11) . . ?
C17 N1 C15 116.9(13) . . ?
C16 C15 N1 106.9(13) . . ?
C16 C15 H15A 110.3 . . ?
N1 C15 H15A 110.3 . . ?
C16 C15 H15B 110.3 . . ?
N1 C15 H15B 110.3 . . ?
H15A C15 H15B 108.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 C18 111.5(17) . . ?
N1 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
N1 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 N1A C15A 126(2) . . ?
C14 N1A C17A 108(2) . . ?
C15A N1A C17A 123(2) . . ?
N1A C15A C16A 100(2) . . ?
N1A C15A H15C 111.7 . . ?
C16A C15A H15C 111.7 . . ?
N1A C15A H15D 111.7 . . ?
C16A C15A H15D 111.7 . . ?
H15C C15A H15D 109.5 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C18A C17A N1A 104(3) . . ?
C18A C17A H17C 111.0 . . ?
N1A C17A H17C 111.0 . . ?
C18A C17A H17D 111.0 . . ?
N1A C17A H17D 111.0 . . ?
H17C C17A H17D 109.0 . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C14 S1 Co1 87.03(16) . . ?
C14 S2 Co1 86.73(14) . . ?
P1 Co1 P1 87.81(6) 2_656 . ?
P1 Co1 S1 93.85(4) 2_656 . ?
P1 Co1 S1 96.16(4) . . ?
P1 Co1 S1 96.16(4) 2_656 2_656 ?
P1 Co1 S1 93.85(4) . 2_656 ?
S1 Co1 S1 166.10(6) . 2_656 ?
P1 Co1 S2 89.53(4) 2_656 . ?
P1 Co1 S2 171.61(4) . . ?
S1 Co1 S2 76.08(4) . . ?
S1 Co1 S2 94.35(4) 2_656 . ?
P1 Co1 S2 171.61(4) 2_656 2_656 ?
P1 Co1 S2 89.53(4) . 2_656 ?
S1 Co1 S2 94.35(4) . 2_656 ?
S1 Co1 S2 76.08(4) 2_656 2_656 ?
S2 Co1 S2 94.18(5) . 2_656 ?
F2 P2 F3 92.1(16) . . ?
F2 P2 F6 100.4(18) . . ?
F3 P2 F6 93.6(15) . . ?
F2 P2 F4 169.6(14) . . ?
F3 P2 F4 87.1(14) . . ?
F6 P2 F4 90.0(16) . . ?
F2 P2 F5 90.3(14) . . ?
F3 P2 F5 176.6(17) . . ?
F6 P2 F5 88.4(12) . . ?
F4 P2 F5 90.1(13) . . ?
F2 P2 F1 86.8(15) . . ?
F3 P2 F1 85.2(14) . . ?
F6 P2 F1 172.7(19) . . ?
F4 P2 F1 82.8(14) . . ?
F5 P2 F1 92.4(16) . . ?
F2A P2A F6A 95(2) . . ?
F2A P2A F4A 164.5(19) . . ?
F6A P2A F4A 97(2) . . ?
F2A P2A F5A 78.6(16) . . ?
F6A P2A F5A 91.1(19) . . ?
F4A P2A F5A 91.1(14) . . ?
F2A P2A F1A 75.5(14) . . ?
F6A P2A F1A 171(2) . . ?
F4A P2A F1A 92.5(15) . . ?
F5A P2A F1A 87.0(17) . . ?
F2A P2A F3A 94.9(19) . . ?
F6A P2A F3A 94(2) . . ?
F4A P2A F3A 94.2(18) . . ?
F5A P2A F3A 171.9(17) . . ?
F1A P2A F3A 86.7(15) . . ?

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
C1A C1 C1A C1 2(2) 2_656 . . 2_656 ?
P1 C1 C1A C1 -86.0(17) 2_656 . . 2_656 ?
P1 C1 C1A C1A -87.5(17) 2_656 . . 2_656 ?
C1A C1 C1A P1 66(2) 2_656 . . . ?
P1 C1 C1A P1 -22(2) 2_656 . . . ?
C2A P1 C1A C1 -48.5(15) . . . 2_656 ?
C8 P1 C1A C1 -153.6(14) . . . 2_656 ?
C2 P1 C1A C1 -50.5(15) . . . 2_656 ?
C8A P1 C1A C1 -152.0(14) . . . 2_656 ?
Co1 P1 C1A C1 86.6(14) . . . 2_656 ?
C2A P1 C1A C1 -107.5(15) . . . . ?
C8 P1 C1A C1 147.5(14) . . . . ?
C1 P1 C1A C1 -58.9(14) 2_656 . . . ?
C2 P1 C1A C1 -109.5(13) . . . . ?
C8A P1 C1A C1 149.0(14) . . . . ?
Co1 P1 C1A C1 27.6(15) . . . . ?
C2A P1 C1A C1A -82.4(11) . . . 2_656 ?
C8 P1 C1A C1A 172.6(10) . . . 2_656 ?
C1 P1 C1A C1A -33.8(11) 2_656 . . 2_656 ?
C2 P1 C1A C1A -84.4(9) . . . 2_656 ?
C8A P1 C1A C1A 174.1(10) . . . 2_656 ?
Co1 P1 C1A C1A 52.7(11) . . . 2_656 ?
C7 C2 C3 C4 0.0 . . . . ?
P1 C2 C3 C4 178.0(7) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
P1 C2 C7 C6 -177.9(7) . . . . ?
C1 P1 C8 C9 -158.9(5) 2_656 . . . ?
C1A P1 C8 C9 -145.8(6) . . . . ?
C2 P1 C8 C9 93.8(5) . . . . ?
Co1 P1 C8 C9 -37.5(5) . . . . ?
C1 P1 C8 C13 26.5(7) 2_656 . . . ?
C1A P1 C8 C13 39.7(7) . . . . ?
C2 P1 C8 C13 -80.7(6) . . . . ?
Co1 P1 C8 C13 147.9(4) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
P1 C8 C9 C10 -174.5(7) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
P1 C8 C13 C12 174.6(6) . . . . ?
C1 P1 C2A C3A -172.9(9) 2_656 . . . ?
C1A P1 C2A C3A -152.0(8) . . . . ?
C8A P1 C2A C3A -52.9(9) . . . . ?
Co1 P1 C2A C3A 82.1(8) . . . . ?
C1 P1 C2A C7A 8.5(9) 2_656 . . . ?
C1A P1 C2A C7A 29.3(10) . . . . ?
C8A P1 C2A C7A 128.5(9) . . . . ?
Co1 P1 C2A C7A -96.5(8) . . . . ?
C7A C2A C3A C4A 0.0 . . . . ?
P1 C2A C3A C4A -178.6(11) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C5A C6A C7A C2A 0.0 . . . . ?
C3A C2A C7A C6A 0.0 . . . . ?
P1 C2A C7A C6A 178.6(12) . . . . ?
C13A C8A C9A C10A 0.0 . . . . ?
P1 C8A C9A C10A -176.5(10) . . . . ?
C8A C9A C10A C11A 0.0 . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C11A C12A C13A C8A 0.0 . . . . ?
C9A C8A C13A C12A 0.0 . . . . ?
P1 C8A C13A C12A 176.7(9) . . . . ?
S2 C14 N1 C17 -177.1(14) . . . . ?
S1 C14 N1 C17 -1(2) . . . . ?
S2 C14 N1 C15 12.5(17) . . . . ?
S1 C14 N1 C15 -171.3(9) . . . . ?
C14 N1 C15 C16 -100.3(15) . . . . ?
C17 N1 C15 C16 88.1(18) . . . . ?
C14 N1 C17 C18 -90(2) . . . . ?
C15 N1 C17 C18 80(2) . . . . ?
S2 C14 N1A C15A -26(3) . . . . ?
S1 C14 N1A C15A 159.0(18) . . . . ?
S2 C14 N1A C17A 172.6(19) . . . . ?
S1 C14 N1A C17A -2(3) . . . . ?
C14 N1A C15A C16A 128(3) . . . . ?
C17A N1A C15A C16A -73(3) . . . . ?
C14 N1A C17A C18A 90(3) . . . . ?
C15A N1A C17A C18A -72(3) . . . . ?
N1 C14 S1 Co1 -179.7(8) . . . . ?
N1A C14 S1 Co1 172.1(19) . . . . ?
S2 C14 S1 Co1 -2.64(19) . . . . ?
N1 C14 S2 Co1 179.1(9) . . . . ?
N1A C14 S2 Co1 -173.3(15) . . . . ?
S1 C14 S2 Co1 2.61(19) . . . . ?

_refine_diff_density_max         0.694
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_e22gkk10
_database_code_depnum_ccdc_archive 'CCDC 2325832'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2024-01-16 deposited with the CCDC.	2024-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H52 Co N2 P2 S4, F6 P'
_chemical_formula_sum            'C40 H52 Co F6 N2 P3 S4'
_chemical_formula_weight         954.91

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   16.5040(5)
_cell_length_b                   16.1848(3)
_cell_length_c                   18.6771(5)
_cell_angle_alpha                90
_cell_angle_beta                 116.071(3)
_cell_angle_gamma                90
_cell_volume                     4481.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    16034
_cell_measurement_theta_min      3.5040
_cell_measurement_theta_max      27.4890

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.660
_exptl_crystal_size_mid          0.344
_exptl_crystal_size_min          0.265
_exptl_absorpt_coefficient_mu    0.733
_shelx_estimated_absorpt_T_min   0.643
_shelx_estimated_absorpt_T_max   0.830
_exptl_absorpt_correction_T_min  0.91294
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.56a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.917
_oxdiff_exptl_absorpt_empirical_full_max 1.073
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      149.9(7)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            36200
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.342
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5124
_reflns_number_gt                4285
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
 The cation and PF6 anion are both sitting on a two fold axis and show
 disorder in the ratio 1:1.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²+12.9530P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5124
_refine_ls_number_parameters     431
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1091
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.750000 0.40319(2) 0.500000 0.02017(11) Uani 1 2 d S T P . .
C1 C 0.7900(4) 0.2066(3) 0.4880(4) 0.0420(13) Uani 0.5 1 d . . P . .
H1A H 0.802045 0.204633 0.440560 0.050 Uiso 0.5 1 calc R U P . .
H1B H 0.815374 0.155807 0.519557 0.050 Uiso 0.5 1 calc R U P . .
C2 C 0.6922(4) 0.2086(3) 0.4622(4) 0.0420(13) Uani 0.5 1 d . . P . .
H2A H 0.678469 0.179479 0.502143 0.050 Uiso 0.5 1 calc R U P A 1
H2B H 0.661762 0.178493 0.411057 0.050 Uiso 0.5 1 calc R U P A 1
C3 C 0.54472(19) 0.3045(2) 0.45167(19) 0.0492(7) Uani 1 1 d . . . . .
C4 C 0.5029(3) 0.2297(3) 0.4515(3) 0.0798(13) Uani 1 1 d . . . . .
H4 H 0.529643 0.179128 0.447152 0.096 Uiso 1 1 calc R U . . .
C5 C 0.4216(3) 0.2292(3) 0.4576(3) 0.0932(16) Uani 1 1 d . . . . .
H5 H 0.393211 0.177977 0.457112 0.112 Uiso 1 1 calc R U . . .
C6 C 0.3827(3) 0.3003(3) 0.4641(3) 0.0864(14) Uani 1 1 d . . . . .
H6 H 0.327517 0.299069 0.468548 0.104 Uiso 1 1 calc R U . . .
C7 C 0.4227(2) 0.3734(3) 0.4643(2) 0.0638(10) Uani 1 1 d . . . . .
H7 H 0.395264 0.423430 0.468881 0.077 Uiso 1 1 calc R U . . .
C8 C 0.50354(18) 0.3759(2) 0.45799(17) 0.0464(7) Uani 1 1 d . . . . .
H8 H 0.530578 0.427741 0.458032 0.056 Uiso 1 1 calc R U . . .
C9 C 0.6164(3) 0.2708(2) 0.34769(16) 0.0319(11) Uani 0.5 1 d G . P B 1
C10 C 0.6601(3) 0.2088(2) 0.3266(2) 0.0498(14) Uani 0.5 1 d G . P B 1
H10 H 0.709514 0.180238 0.366696 0.060 Uiso 0.5 1 calc R U P B 1
C11 C 0.6315(3) 0.1885(3) 0.2468(2) 0.068(2) Uani 0.5 1 d G . P B 1
H11 H 0.661350 0.146140 0.232396 0.081 Uiso 0.5 1 calc R U P B 1
C12 C 0.5592(3) 0.2303(3) 0.18814(17) 0.064(2) Uani 0.5 1 d G . P B 1
H12 H 0.539643 0.216434 0.133614 0.077 Uiso 0.5 1 calc R U P B 1
C13 C 0.5155(3) 0.2923(3) 0.20923(19) 0.0553(17) Uani 0.5 1 d G . P B 1
H13 H 0.466098 0.320825 0.169130 0.066 Uiso 0.5 1 calc R U P B 1
C14 C 0.5441(3) 0.3125(2) 0.2890(2) 0.0383(12) Uani 0.5 1 d G . P B 1
H14 H 0.514261 0.354924 0.303430 0.046 Uiso 0.5 1 calc R U P B 1
P1 P 0.6536(2) 0.2978(2) 0.45119(16) 0.0252(5) Uani 0.5 1 d . . P B 1
S1 S 0.7099(7) 0.4082(4) 0.5987(6) 0.0230(9) Uani 0.5 1 d . . P B 1
S2 S 0.8522(3) 0.4917(3) 0.5882(3) 0.0272(6) Uani 0.5 1 d . . P B 1
C15 C 0.7968(7) 0.4763(4) 0.6461(5) 0.0236(15) Uani 0.5 1 d . . P B 1
N1 N 0.8183(3) 0.5129(3) 0.7165(3) 0.0296(10) Uani 0.5 1 d . . P B 1
C16 C 0.8911(5) 0.5767(5) 0.7468(4) 0.0469(15) Uani 0.5 1 d . U P B 1
H16 H 0.911673 0.583732 0.704157 0.056 Uiso 0.5 1 calc R U P B 1
C17 C 0.9723(5) 0.5467(6) 0.8196(5) 0.076(2) Uani 0.5 1 d . U P B 1
H17A H 0.994135 0.495009 0.807059 0.114 Uiso 0.5 1 calc R U P B 1
H17B H 0.955327 0.537258 0.863069 0.114 Uiso 0.5 1 calc R U P B 1
H17C H 1.020041 0.588508 0.835942 0.114 Uiso 0.5 1 calc R U P B 1
C18 C 0.8534(6) 0.6622(5) 0.7557(5) 0.075(2) Uani 0.5 1 d . U P B 1
H18A H 0.898996 0.704863 0.764789 0.112 Uiso 0.5 1 calc R U P B 1
H18B H 0.838620 0.660581 0.801114 0.112 Uiso 0.5 1 calc R U P B 1
H18C H 0.798944 0.674860 0.706985 0.112 Uiso 0.5 1 calc R U P B 1
C19 C 0.7731(4) 0.4948(5) 0.7675(4) 0.0348(13) Uani 0.5 1 d . U P B 1
H19 H 0.804803 0.531063 0.815148 0.042 Uiso 0.5 1 calc R U P B 1
C20 C 0.7937(5) 0.4095(4) 0.8003(4) 0.0534(16) Uani 0.5 1 d . U P B 1
H20A H 0.765733 0.369476 0.756897 0.080 Uiso 0.5 1 calc R U P B 1
H20B H 0.769626 0.401605 0.839385 0.080 Uiso 0.5 1 calc R U P B 1
H20C H 0.859127 0.401140 0.826237 0.080 Uiso 0.5 1 calc R U P B 1
C21 C 0.6735(4) 0.5251(5) 0.7311(3) 0.0486(15) Uani 0.5 1 d . U P B 1
H21A H 0.669208 0.579430 0.706492 0.073 Uiso 0.5 1 calc R U P B 1
H21B H 0.653622 0.529312 0.773257 0.073 Uiso 0.5 1 calc R U P B 1
H21C H 0.635103 0.485665 0.690599 0.073 Uiso 0.5 1 calc R U P B 1
P1A P 0.6450(3) 0.3125(2) 0.42830(17) 0.0287(6) Uani 0.5 1 d . . P B 2
C9A C 0.6015(2) 0.3125(2) 0.32043(15) 0.0301(11) Uani 0.5 1 d G . P B 2
C10A C 0.6404(2) 0.2629(3) 0.2832(2) 0.0500(15) Uani 0.5 1 d G . P B 2
H10A H 0.691260 0.229662 0.314187 0.060 Uiso 0.5 1 calc R U P B 2
C11A C 0.6049(3) 0.2620(3) 0.2005(2) 0.071(2) Uani 0.5 1 d G . P B 2
H11A H 0.631429 0.228144 0.175022 0.085 Uiso 0.5 1 calc R U P B 2
C12A C 0.5304(3) 0.3106(3) 0.15510(15) 0.071(2) Uani 0.5 1 d G . P B 2
H12A H 0.506135 0.310033 0.098599 0.085 Uiso 0.5 1 calc R U P B 2
C13A C 0.4915(2) 0.3602(3) 0.19237(19) 0.0534(16) Uani 0.5 1 d G . P B 2
H13A H 0.440672 0.393439 0.161341 0.064 Uiso 0.5 1 calc R U P B 2
C14A C 0.5271(2) 0.3611(3) 0.2750(2) 0.0380(12) Uani 0.5 1 d G . P B 2
H14A H 0.500502 0.394957 0.300506 0.046 Uiso 0.5 1 calc R U P B 2
S1A S 0.7068(7) 0.4267(4) 0.6003(6) 0.0252(10) Uani 0.5 1 d . . P B 2
S2A S 0.8373(3) 0.5106(3) 0.5734(3) 0.0285(6) Uani 0.5 1 d . . P B 2
C15A C 0.7857(7) 0.5051(4) 0.6358(6) 0.0256(16) Uani 0.5 1 d . . P B 2
N1A N 0.8013(4) 0.5522(3) 0.6971(3) 0.0337(11) Uani 0.5 1 d . . P B 2
C16A C 0.8683(5) 0.6231(5) 0.7207(5) 0.0505(16) Uani 0.5 1 d . U P B 2
H16A H 0.864983 0.642761 0.770067 0.061 Uiso 0.5 1 calc R U P B 2
C17A C 0.9645(5) 0.5909(6) 0.7560(6) 0.088(3) Uani 0.5 1 d . U P B 2
H17D H 0.985659 0.589243 0.714489 0.132 Uiso 0.5 1 calc R U P B 2
H17E H 0.966459 0.535115 0.777101 0.132 Uiso 0.5 1 calc R U P B 2
H17F H 1.003576 0.627547 0.799151 0.132 Uiso 0.5 1 calc R U P B 2
C18A C 0.8424(8) 0.6904(7) 0.6764(8) 0.131(5) Uani 0.5 1 d . U P B 2
H18D H 0.893224 0.728935 0.692592 0.196 Uiso 0.5 1 calc R U P B 2
H18E H 0.792943 0.716732 0.683553 0.196 Uiso 0.5 1 calc R U P B 2
H18F H 0.821730 0.675659 0.620215 0.196 Uiso 0.5 1 calc R U P B 2
C19A C 0.7561(6) 0.5365(5) 0.7495(5) 0.0531(18) Uani 0.5 1 d . U P B 2
H19A H 0.708012 0.496492 0.716374 0.064 Uiso 0.5 1 calc R U P B 2
C20A C 0.8129(8) 0.4841(8) 0.8177(7) 0.103(4) Uani 0.5 1 d . U P B 2
H20D H 0.831137 0.434603 0.798202 0.154 Uiso 0.5 1 calc R U P B 2
H20E H 0.778762 0.467836 0.847030 0.154 Uiso 0.5 1 calc R U P B 2
H20F H 0.866740 0.515048 0.853061 0.154 Uiso 0.5 1 calc R U P B 2
C21A C 0.7034(7) 0.6023(8) 0.7568(6) 0.115(4) Uani 0.5 1 d . U P B 2
H21D H 0.662295 0.622406 0.703676 0.172 Uiso 0.5 1 calc R U P B 2
H21E H 0.743225 0.647291 0.787549 0.172 Uiso 0.5 1 calc R U P B 2
H21F H 0.668397 0.582550 0.784311 0.172 Uiso 0.5 1 calc R U P B 2
P2 P 0.2583(2) 0.45267(8) -0.00994(17) 0.0370(5) Uani 0.5 1 d . . P C -1
F1 F 0.2177(18) 0.5256(15) -0.0630(14) 0.068(5) Uani 0.5 1 d . . P C -1
F2 F 0.3425(3) 0.4807(4) -0.0225(3) 0.0864(15) Uani 0.5 1 d . . P C -1
F3 F 0.2382(3) 0.3849(3) -0.0756(3) 0.0713(12) Uani 0.5 1 d . . P C -1
F4 F 0.1730(4) 0.4268(3) 0.0027(4) 0.0853(15) Uani 0.5 1 d . . P C -1
F5 F 0.3019(18) 0.5129(16) 0.0693(15) 0.069(4) Uani 0.5 1 d . . P C -1
F6 F 0.3193(4) 0.3892(3) 0.0577(3) 0.0864(16) Uani 0.5 1 d . . P C -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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 P1A 2.217(4) 2_656 ?
Co1 P1A 2.217(4) . ?
Co1 S1 2.217(10) 2_656 ?
Co1 S1 2.217(10) . ?
Co1 P1 2.236(4) . ?
Co1 P1 2.236(4) 2_656 ?
Co1 S2 2.273(5) . ?
Co1 S2 2.273(5) 2_656 ?
Co1 S2A 2.290(5) 2_656 ?
Co1 S2A 2.290(5) . ?
Co1 S1A 2.309(10) . ?
Co1 S1A 2.309(10) 2_656 ?
C1 C2 1.468(8) . ?
C1 P1 1.846(6) 2_656 ?
C1 P1A 2.249(6) 2_656 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 H2A 0.642(9) 2_656 ?
C2 P1 1.555(6) . ?
C2 P1A 1.844(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.373(4) . ?
C3 C4 1.392(5) . ?
C3 P1 1.804(5) . ?
C3 P1A 1.892(5) . ?
C4 C5 1.396(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.349(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.354(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C9 P1 1.806(4) . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
S1 C15 1.715(13) . ?
S2 C15 1.715(11) . ?
C15 N1 1.339(10) . ?
N1 C19 1.474(7) . ?
N1 C16 1.494(8) . ?
C16 C17 1.510(11) . ?
C16 C18 1.555(11) . ?
C16 H16 1.0000 . ?
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 C20 1.488(10) . ?
C19 C21 1.556(9) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
P1A C9A 1.817(4) . ?
C9A C10A 1.3900 . ?
C9A C14A 1.3900 . ?
C10A C11A 1.3900 . ?
C10A H10A 0.9500 . ?
C11A C12A 1.3900 . ?
C11A H11A 0.9500 . ?
C12A C13A 1.3900 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
S1A C15A 1.729(13) . ?
S2A C15A 1.721(11) . ?
C15A N1A 1.303(11) . ?
N1A C19A 1.492(9) . ?
N1A C16A 1.518(8) . ?
C16A C18A 1.321(13) . ?
C16A C17A 1.519(12) . ?
C16A H16A 1.0000 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A C21A 1.418(13) . ?
C19A C20A 1.473(12) . ?
C19A H19A 1.0000 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
P2 F1 1.50(3) . ?
P2 F3 1.568(4) . ?
P2 F2 1.575(5) . ?
P2 F4 1.582(5) . ?
P2 F6 1.597(5) . ?
P2 F5 1.65(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1A Co1 P1A 97.05(16) 2_656 . ?
S1 Co1 S1 175.8(3) 2_656 . ?
S1 Co1 P1 96.2(2) 2_656 . ?
S1 Co1 P1 87.0(2) . . ?
S1 Co1 P1 87.0(2) 2_656 2_656 ?
S1 Co1 P1 96.2(2) . 2_656 ?
P1 Co1 P1 80.53(17) . 2_656 ?
S1 Co1 S2 100.5(3) 2_656 . ?
S1 Co1 S2 76.8(3) . . ?
P1 Co1 S2 160.85(12) . . ?
P1 Co1 S2 90.95(11) 2_656 . ?
S1 Co1 S2 76.8(3) 2_656 2_656 ?
S1 Co1 S2 100.5(3) . 2_656 ?
P1 Co1 S2 90.95(11) . 2_656 ?
P1 Co1 S2 160.85(12) 2_656 2_656 ?
S2 Co1 S2 101.91(15) . 2_656 ?
P1A Co1 S2A 169.73(16) 2_656 2_656 ?
P1A Co1 S2A 91.24(11) . 2_656 ?
S1 Co1 S2A 79.3(3) 2_656 2_656 ?
S1 Co1 S2A 97.5(2) . 2_656 ?
P1 Co1 S2A 100.79(11) . 2_656 ?
P1 Co1 S2A 166.25(16) 2_656 2_656 ?
S2 Co1 S2A 91.56(8) . 2_656 ?
S2 Co1 S2A 10.38(12) 2_656 2_656 ?
P1A Co1 S2A 91.24(11) 2_656 . ?
P1A Co1 S2A 169.73(16) . . ?
S2A Co1 S2A 81.22(15) 2_656 . ?
P1A Co1 S1A 93.3(2) 2_656 . ?
P1A Co1 S1A 99.2(3) . . ?
S2A Co1 S1A 91.4(2) 2_656 . ?
S2A Co1 S1A 74.1(3) . . ?
S1 Co1 S1A 7.4(3) 2_656 2_656 ?
S1 Co1 S1A 168.42(9) . 2_656 ?
P1 Co1 S1A 102.3(2) . 2_656 ?
P1 Co1 S1A 92.2(2) 2_656 2_656 ?
S2 Co1 S1A 95.1(3) . 2_656 ?
S2 Co1 S1A 72.8(3) 2_656 2_656 ?
C2 C1 P1 111.6(4) . 2_656 ?
C2 C1 P1A 109.3(4) . 2_656 ?
C2 C1 H1A 109.3 . . ?
P1 C1 H1A 109.3 2_656 . ?
P1A C1 H1A 115.1 2_656 . ?
C2 C1 H1B 109.3 . . ?
P1 C1 H1B 109.3 2_656 . ?
P1A C1 H1B 105.7 2_656 . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H2A 138.2(10) . 2_656 ?
P1 C1 H2A 104.1(8) 2_656 2_656 ?
H1A C1 H2A 77.3 . 2_656 ?
C1 C2 P1 113.1(4) . . ?
C1 C2 P1A 111.8(4) . . ?
C1 C2 H2A 109.0 . . ?
P1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
P1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C1 C2 H1B 99.3(7) . 2_656 ?
P1 C2 H1B 140.5(8) . 2_656 ?
H2B C2 H1B 79.2 . 2_656 ?
C8 C3 C4 118.0(3) . . ?
C8 C3 P1 125.6(3) . . ?
C4 C3 P1 116.2(3) . . ?
C8 C3 P1A 118.6(3) . . ?
C4 C3 P1A 122.8(3) . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 121.0(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 119.6(3) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C8 120.7(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C3 C8 C7 120.8(3) . . ?
C3 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C14 120.0 . . ?
C10 C9 P1 120.2(2) . . ?
C14 C9 P1 119.8(2) . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
C2 P1 C3 114.0(3) . . ?
C2 P1 C9 81.0(3) . . ?
C3 P1 C9 98.6(2) . . ?
C3 P1 C1 106.2(3) . 2_656 ?
C9 P1 C1 107.9(3) . 2_656 ?
C2 P1 Co1 118.5(3) . . ?
C3 P1 Co1 119.0(2) . . ?
C9 P1 Co1 117.8(2) . . ?
C1 P1 Co1 106.5(2) 2_656 . ?
C15 S1 Co1 88.0(5) . . ?
C15 S2 Co1 86.2(4) . . ?
N1 C15 S2 124.8(7) . . ?
N1 C15 S1 126.3(7) . . ?
S2 C15 S1 108.9(6) . . ?
C15 N1 C19 123.8(6) . . ?
C15 N1 C16 119.9(6) . . ?
C19 N1 C16 116.3(5) . . ?
N1 C16 C17 111.5(6) . . ?
N1 C16 C18 111.3(6) . . ?
C17 C16 C18 115.3(6) . . ?
N1 C16 H16 106.0 . . ?
C17 C16 H16 106.0 . . ?
C18 C16 H16 106.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C20 111.2(5) . . ?
N1 C19 C21 113.1(5) . . ?
C20 C19 C21 118.6(6) . . ?
N1 C19 H19 104.1 . . ?
C20 C19 H19 104.1 . . ?
C21 C19 H19 104.1 . . ?
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 . . ?
C9A P1A C2 106.3(3) . . ?
C9A P1A C3 107.3(2) . . ?
C2 P1A C3 98.0(3) . . ?
C9A P1A Co1 119.5(2) . . ?
C2 P1A Co1 107.2(2) . . ?
C3 P1A Co1 115.9(2) . . ?
C3 P1A C1 89.2(2) . 2_656 ?
Co1 P1A C1 94.44(19) . 2_656 ?
C10A C9A C14A 120.0 . . ?
C10A C9A P1A 120.7(2) . . ?
C14A C9A P1A 119.2(2) . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C14A C9A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C9A C14A H14A 120.0 . . ?
C15A S1A Co1 89.0(6) . . ?
C15A S2A Co1 89.9(4) . . ?
N1A C15A S2A 126.8(7) . . ?
N1A C15A S1A 126.3(8) . . ?
S2A C15A S1A 106.9(6) . . ?
C15A N1A C19A 121.0(6) . . ?
C15A N1A C16A 122.3(6) . . ?
C19A N1A C16A 116.7(5) . . ?
C18A C16A N1A 116.6(7) . . ?
C18A C16A C17A 123.0(9) . . ?
N1A C16A C17A 110.9(7) . . ?
C18A C16A H16A 100.4 . . ?
N1A C16A H16A 100.4 . . ?
C17A C16A H16A 100.4 . . ?
C16A C17A H17D 109.5 . . ?
C16A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C16A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C16A C18A H18D 109.5 . . ?
C16A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C16A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C21A C19A C20A 122.3(8) . . ?
C21A C19A N1A 116.1(8) . . ?
C20A C19A N1A 110.6(7) . . ?
C21A C19A H19A 101.1 . . ?
C20A C19A H19A 101.1 . . ?
N1A C19A H19A 101.1 . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19A C21A H21D 109.5 . . ?
C19A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C19A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
F1 P2 F3 98.9(9) . . ?
F1 P2 F2 80.9(9) . . ?
F3 P2 F2 88.9(3) . . ?
F1 P2 F4 98.0(9) . . ?
F3 P2 F4 92.1(3) . . ?
F2 P2 F4 178.6(4) . . ?
F1 P2 F6 167.1(10) . . ?
F3 P2 F6 90.7(2) . . ?
F2 P2 F6 90.7(4) . . ?
F4 P2 F6 90.2(3) . . ?
F1 P2 F5 91.1(4) . . ?
F3 P2 F5 166.8(9) . . ?
F2 P2 F5 84.1(10) . . ?
F4 P2 F5 95.1(10) . . ?
F6 P2 F5 78.2(9) . . ?

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
P1 C1 C2 P1 30.1(8) 2_656 . . . ?
P1A C1 C2 P1A 48.7(7) 2_656 . . . ?
C8 C3 C4 C5 0.0(6) . . . . ?
P1 C3 C4 C5 175.4(4) . . . . ?
P1A C3 C4 C5 -170.6(4) . . . . ?
C3 C4 C5 C6 -0.3(8) . . . . ?
C4 C5 C6 C7 0.4(8) . . . . ?
C5 C6 C7 C8 -0.1(7) . . . . ?
C4 C3 C8 C7 0.3(5) . . . . ?
P1 C3 C8 C7 -174.7(3) . . . . ?
P1A C3 C8 C7 171.3(3) . . . . ?
C6 C7 C8 C3 -0.2(5) . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
P1 C9 C10 C11 -179.7(3) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
P1 C9 C14 C13 179.7(3) . . . . ?
C1 C2 P1 C3 -160.9(5) . . . . ?
C1 C2 P1 C9 103.7(6) . . . . ?
C1 C2 P1 C1 -82.4(8) . . . 2_656 ?
C1 C2 P1 Co1 -13.2(8) . . . . ?
C8 C3 P1 C2 167.2(4) . . . . ?
C4 C3 P1 C2 -7.9(5) . . . . ?
C8 C3 P1 C9 -108.9(3) . . . . ?
C4 C3 P1 C9 76.0(4) . . . . ?
C8 C3 P1 C1 139.5(4) . . . 2_656 ?
C4 C3 P1 C1 -35.5(4) . . . 2_656 ?
C8 C3 P1 Co1 19.6(4) . . . . ?
C4 C3 P1 Co1 -155.4(3) . . . . ?
C10 C9 P1 C2 -22.6(4) . . . . ?
C14 C9 P1 C2 157.7(3) . . . . ?
C10 C9 P1 C3 -135.7(3) . . . . ?
C14 C9 P1 C3 44.6(3) . . . . ?
C10 C9 P1 C1 -25.5(4) . . . 2_656 ?
C14 C9 P1 C1 154.8(3) . . . 2_656 ?
C10 C9 P1 Co1 95.0(3) . . . . ?
C14 C9 P1 Co1 -84.7(3) . . . . ?
Co1 S2 C15 N1 -178.8(6) . . . . ?
Co1 S2 C15 S1 0.6(4) . . . . ?
Co1 S1 C15 N1 178.7(6) . . . . ?
Co1 S1 C15 S2 -0.7(5) . . . . ?
S2 C15 N1 C19 -176.1(5) . . . . ?
S1 C15 N1 C19 4.6(11) . . . . ?
S2 C15 N1 C16 4.7(10) . . . . ?
S1 C15 N1 C16 -174.6(6) . . . . ?
C15 N1 C16 C17 -112.4(7) . . . . ?
C19 N1 C16 C17 68.3(8) . . . . ?
C15 N1 C16 C18 117.4(7) . . . . ?
C19 N1 C16 C18 -61.9(8) . . . . ?
C15 N1 C19 C20 67.8(8) . . . . ?
C16 N1 C19 C20 -113.0(7) . . . . ?
C15 N1 C19 C21 -68.4(8) . . . . ?
C16 N1 C19 C21 110.8(7) . . . . ?
C1 C2 P1A C9A 96.5(6) . . . . ?
C1 C2 P1A C3 -152.8(6) . . . . ?
C1 C2 P1A Co1 -32.4(6) . . . . ?
C1 C2 P1A C1 -86.8(9) . . . 2_656 ?
C8 C3 P1A C9A -89.0(3) . . . . ?
C4 C3 P1A C9A 81.6(4) . . . . ?
C8 C3 P1A C2 161.1(3) . . . . ?
C4 C3 P1A C2 -28.4(4) . . . . ?
C8 C3 P1A Co1 47.5(3) . . . . ?
C4 C3 P1A Co1 -142.0(3) . . . . ?
C8 C3 P1A C1 142.0(3) . . . 2_656 ?
C4 C3 P1A C1 -47.5(4) . . . 2_656 ?
C2 P1A C9A C10A -29.7(4) . . . . ?
C3 P1A C9A C10A -133.7(3) . . . . ?
Co1 P1A C9A C10A 91.7(3) . . . . ?
C1 P1A C9A C10A -31.2(5) 2_656 . . . ?
C2 P1A C9A C14A 148.7(3) . . . . ?
C3 P1A C9A C14A 44.6(3) . . . . ?
Co1 P1A C9A C14A -90.0(3) . . . . ?
C1 P1A C9A C14A 147.2(3) 2_656 . . . ?
C14A C9A C10A C11A 0.0 . . . . ?
P1A C9A C10A C11A 178.3(3) . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C9A 0.0 . . . . ?
C10A C9A C14A C13A 0.0 . . . . ?
P1A C9A C14A C13A -178.3(3) . . . . ?
Co1 S2A C15A N1A -179.2(7) . . . . ?
Co1 S2A C15A S1A -0.6(5) . . . . ?
Co1 S1A C15A N1A 179.2(7) . . . . ?
Co1 S1A C15A S2A 0.6(5) . . . . ?
S2A C15A N1A C19A -175.5(6) . . . . ?
S1A C15A N1A C19A 6.1(11) . . . . ?
S2A C15A N1A C16A 2.2(11) . . . . ?
S1A C15A N1A C16A -176.2(7) . . . . ?
C15A N1A C16A C18A 75.3(12) . . . . ?
C19A N1A C16A C18A -106.9(11) . . . . ?
C15A N1A C16A C17A -72.0(9) . . . . ?
C19A N1A C16A C17A 105.7(8) . . . . ?
C15A N1A C19A C21A -121.6(9) . . . . ?
C16A N1A C19A C21A 60.6(10) . . . . ?
C15A N1A C19A C20A 93.3(10) . . . . ?
C16A N1A C19A C20A -84.5(9) . . . . ?

_refine_diff_density_max         0.750
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_e22gkk11
_database_code_depnum_ccdc_archive 'CCDC 2325831'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H60 Co N2 P2 S4, F6 P'
_chemical_formula_sum            'C44 H60 Co F6 N2 P3 S4'
_chemical_formula_weight         1010.96

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

_space_group_crystal_system      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                   12.2405(3)
_cell_length_b                   13.8324(5)
_cell_length_c                   16.1225(5)
_cell_angle_alpha                71.561(3)
_cell_angle_beta                 84.150(2)
_cell_angle_gamma                89.844(2)
_cell_volume                     2574.90(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    19419
_cell_measurement_theta_min      3.3000
_cell_measurement_theta_max      27.4480

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.600
_exptl_absorpt_coefficient_mu    0.642
_shelx_estimated_absorpt_T_min   0.662
_shelx_estimated_absorpt_T_max   0.699
_exptl_absorpt_correction_T_min  0.98405
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.56a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.911
_oxdiff_exptl_absorpt_empirical_full_max 1.060
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      249.9(4)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            41948
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.106
_diffrn_reflns_theta_max         27.485
_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             11751
_reflns_number_gt                9300
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
 all n-Bu groups in the cation are disordered. Two of them in the ratio 73:27
 and the other two are disordered over three sites in the ratio 45:35:20 
 The PF6 anion shows rotational disorder in the ratio 60:40.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0553P)²+2.0141P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11751
_refine_ls_number_parameters     734
_refine_ls_number_restraints     473
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1254
_refine_ls_wR_factor_gt          0.1127
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.094
_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
Co Co 0.33449(2) 0.38578(2) 0.27466(2) 0.02638(9) Uani 1 1 d . . . . .
P1 P 0.44580(5) 0.39442(5) 0.37407(4) 0.02941(14) Uani 1 1 d . . . . .
P2 P 0.19534(5) 0.39028(5) 0.37370(4) 0.02996(14) Uani 1 1 d . . . . .
S1 S 0.34917(5) 0.55489(5) 0.19830(4) 0.03588(14) Uani 1 1 d . . . . .
S2 S 0.48394(5) 0.39944(5) 0.17423(4) 0.03705(15) Uani 1 1 d . . . . .
S3 S 0.21392(5) 0.35372(5) 0.18676(4) 0.03578(14) Uani 1 1 d . . . . .
S4 S 0.32052(5) 0.21299(5) 0.31719(4) 0.03453(14) Uani 1 1 d . . . . .
N1 N 0.53448(19) 0.59696(19) 0.08503(15) 0.0468(6) Uani 1 1 d . . . . .
N2 N 0.16113(19) 0.15210(18) 0.23883(16) 0.0455(5) Uani 1 1 d . . . . .
C1 C 0.3612(2) 0.4284(2) 0.46031(17) 0.0389(6) Uani 1 1 d . . . . .
H1A H 0.398506 0.411559 0.513836 0.047 Uiso 1 1 calc R U . . .
H1B H 0.348123 0.501714 0.441078 0.047 Uiso 1 1 calc R U . . .
C2 C 0.2526(2) 0.3680(2) 0.47832(16) 0.0418(6) Uani 1 1 d . . . . .
H2A H 0.201449 0.390333 0.519025 0.050 Uiso 1 1 calc R U . . .
H2B H 0.264639 0.295191 0.505048 0.050 Uiso 1 1 calc R U . . .
C3 C 0.56273(19) 0.48489(19) 0.34601(16) 0.0328(5) Uani 1 1 d . . . . .
C4 C 0.5446(2) 0.5892(2) 0.31706(17) 0.0397(6) Uani 1 1 d . . . . .
H4 H 0.472353 0.612069 0.312709 0.048 Uiso 1 1 calc R U . . .
C5 C 0.6321(2) 0.6597(2) 0.29452(19) 0.0469(7) Uani 1 1 d . . . . .
H5 H 0.619011 0.729896 0.274421 0.056 Uiso 1 1 calc R U . . .
C6 C 0.7376(2) 0.6267(2) 0.30169(19) 0.0513(8) Uani 1 1 d . . . . .
H6 H 0.796745 0.674373 0.285876 0.062 Uiso 1 1 calc R U . . .
C7 C 0.7571(2) 0.5247(3) 0.3317(2) 0.0492(7) Uani 1 1 d . . . . .
H7 H 0.829581 0.502853 0.337293 0.059 Uiso 1 1 calc R U . . .
C8 C 0.6699(2) 0.4528(2) 0.35411(18) 0.0410(6) Uani 1 1 d . . . . .
H8 H 0.683862 0.382780 0.374614 0.049 Uiso 1 1 calc R U . . .
C9 C 0.5032(2) 0.2716(2) 0.42702(19) 0.0403(6) Uani 1 1 d . . . . .
C10 C 0.4843(3) 0.2216(3) 0.5167(2) 0.0608(9) Uani 1 1 d . . . . .
H10 H 0.441189 0.251305 0.553325 0.073 Uiso 1 1 calc R U . . .
C11 C 0.5302(3) 0.1263(3) 0.5521(3) 0.0824(13) Uani 1 1 d . . . . .
H11 H 0.516922 0.091780 0.612733 0.099 Uiso 1 1 calc R U . . .
C12 C 0.5932(3) 0.0834(3) 0.5002(4) 0.0879(15) Uani 1 1 d . . . . .
H12 H 0.624508 0.020078 0.525316 0.105 Uiso 1 1 calc R U . . .
C13 C 0.6118(3) 0.1316(3) 0.4111(3) 0.0700(11) Uani 1 1 d . . . . .
H13 H 0.655482 0.101379 0.375290 0.084 Uiso 1 1 calc R U . . .
C14 C 0.5659(2) 0.2251(2) 0.3745(2) 0.0500(7) Uani 1 1 d . . . . .
H14 H 0.577192 0.257370 0.313360 0.060 Uiso 1 1 calc R U . . .
C15 C 0.1309(2) 0.5133(2) 0.3512(2) 0.0458(7) Uani 1 1 d . . . . .
C16 C 0.1134(3) 0.5619(3) 0.4145(3) 0.0755(12) Uani 1 1 d . . . . .
H16 H 0.135055 0.531661 0.471045 0.091 Uiso 1 1 calc R U . . .
C17 C 0.0637(4) 0.6558(4) 0.3933(5) 0.114(2) Uani 1 1 d . . . . .
H17 H 0.051660 0.688633 0.436150 0.137 Uiso 1 1 calc R U . . .
C18 C 0.0320(4) 0.7011(3) 0.3122(6) 0.124(3) Uani 1 1 d . . . . .
H18 H -0.001049 0.764793 0.299188 0.149 Uiso 1 1 calc R U . . .
C19 C 0.0484(3) 0.6538(3) 0.2491(4) 0.0926(16) Uani 1 1 d . . . . .
H19 H 0.025591 0.684671 0.193049 0.111 Uiso 1 1 calc R U . . .
C20 C 0.0987(2) 0.5601(2) 0.2683(3) 0.0605(9) Uani 1 1 d . . . . .
H20 H 0.110991 0.528290 0.224699 0.073 Uiso 1 1 calc R U . . .
C21 C 0.08110(18) 0.29768(18) 0.39849(16) 0.0326(5) Uani 1 1 d . . . . .
C22 C -0.0080(2) 0.3169(2) 0.3494(2) 0.0474(7) Uani 1 1 d . . . . .
H22 H -0.010484 0.378835 0.303678 0.057 Uiso 1 1 calc R U . . .
C23 C -0.0937(2) 0.2448(3) 0.3677(3) 0.0618(9) Uani 1 1 d . . . . .
H23 H -0.153709 0.258158 0.334123 0.074 Uiso 1 1 calc R U . . .
C24 C -0.0907(3) 0.1543(3) 0.4345(3) 0.0625(9) Uani 1 1 d . . . . .
H24 H -0.148485 0.105542 0.446705 0.075 Uiso 1 1 calc R U . . .
C25 C -0.0031(3) 0.1355(2) 0.4832(2) 0.0548(8) Uani 1 1 d . . . . .
H25 H -0.001772 0.073910 0.529509 0.066 Uiso 1 1 calc R U . . .
C26 C 0.0835(2) 0.2058(2) 0.46543(19) 0.0427(6) Uani 1 1 d . . . . .
H26 H 0.143783 0.191207 0.498686 0.051 Uiso 1 1 calc R U . . .
C27 C 0.4667(2) 0.5282(2) 0.14257(16) 0.0365(5) Uani 1 1 d . . . . .
C28 C 0.6331(2) 0.5638(3) 0.04254(18) 0.0531(8) Uani 1 1 d . . . . .
H28A H 0.654898 0.615378 -0.014456 0.064 Uiso 1 1 calc R U . . .
H28B H 0.615726 0.500008 0.031774 0.064 Uiso 1 1 calc R U . . .
C29 C 0.7279(3) 0.5478(3) 0.0980(2) 0.0679(10) Uani 1 1 d . . . . .
H29A H 0.703245 0.502672 0.157353 0.081 Uiso 1 1 calc R U . . .
H29B H 0.750889 0.613458 0.102856 0.081 Uiso 1 1 calc R U . . .
C30 C 0.8253(3) 0.5019(5) 0.0602(3) 0.1007(17) Uani 1 1 d D . . . .
H30A H 0.799994 0.440584 0.048821 0.121 Uiso 0.737(7) 1 calc R U P A 1
H30B H 0.854600 0.550717 0.003650 0.121 Uiso 0.737(7) 1 calc R U P A 1
H30C H 0.834887 0.538611 -0.003090 0.121 Uiso 0.263(7) 1 calc R U P A 2
H30D H 0.889773 0.519973 0.084268 0.121 Uiso 0.263(7) 1 calc R U P A 2
C31 C 0.9122(5) 0.4753(7) 0.1156(4) 0.124(3) Uani 0.737(7) 1 d D U P A 1
H31A H 0.971450 0.446491 0.087186 0.186 Uiso 0.737(7) 1 calc R U P A 1
H31B H 0.939371 0.535793 0.126037 0.186 Uiso 0.737(7) 1 calc R U P A 1
H31C H 0.884692 0.425513 0.171269 0.186 Uiso 0.737(7) 1 calc R U P A 1
C31A C 0.833(3) 0.3977(16) 0.069(2) 0.183(14) Uani 0.263(7) 1 d D U P A 2
H31D H 0.902277 0.386136 0.039562 0.274 Uiso 0.263(7) 1 calc R U P A 2
H31E H 0.828234 0.358200 0.130897 0.274 Uiso 0.263(7) 1 calc R U P A 2
H31F H 0.772845 0.377009 0.042739 0.274 Uiso 0.263(7) 1 calc R U P A 2
C32 C 0.5215(3) 0.7070(3) 0.0681(2) 0.0707(10) Uani 1 1 d D . . . .
H32A H 0.593207 0.739789 0.065579 0.085 Uiso 0.444(7) 1 calc R U P B 1
H32B H 0.473189 0.718387 0.116250 0.085 Uiso 0.444(7) 1 calc R U P B 1
H32C H 0.463359 0.715874 0.111353 0.085 Uiso 0.355(6) 1 calc R U P B 2
H32D H 0.589840 0.735086 0.079359 0.085 Uiso 0.355(6) 1 calc R U P B 2
H32E H 0.594079 0.741415 0.051238 0.085 Uiso 0.201(5) 1 calc R U P B 3
H32F H 0.490316 0.718632 0.122464 0.085 Uiso 0.201(5) 1 calc R U P B 3
C33 C 0.473(3) 0.7537(12) -0.0173(16) 0.131(4) Uani 0.444(7) 1 d D U P B 1
H33A H 0.519895 0.740871 -0.065650 0.157 Uiso 0.444(7) 1 calc R U P B 1
H33B H 0.399860 0.724210 -0.014281 0.157 Uiso 0.444(7) 1 calc R U P B 1
C34 C 0.4675(16) 0.8646(9) -0.0318(9) 0.140(4) Uani 0.444(7) 1 d D U P B 1
H34A H 0.415647 0.876534 0.014140 0.168 Uiso 0.444(7) 1 calc R U P B 1
H34B H 0.539934 0.891532 -0.027446 0.168 Uiso 0.444(7) 1 calc R U P B 1
C35 C 0.4330(18) 0.9181(13) -0.1167(10) 0.187(6) Uani 0.444(7) 1 d D U P B 1
H35A H 0.429988 0.990376 -0.124033 0.280 Uiso 0.444(7) 1 calc R U P B 1
H35B H 0.484900 0.907444 -0.162359 0.280 Uiso 0.444(7) 1 calc R U P B 1
H35C H 0.360706 0.892457 -0.120804 0.280 Uiso 0.444(7) 1 calc R U P B 1
C33A C 0.496(2) 0.769(2) -0.0188(16) 0.130(4) Uani 0.355(6) 1 d D U P B 2
H33C H 0.545590 0.753428 -0.064227 0.156 Uiso 0.355(6) 1 calc R U P B 2
H33D H 0.504837 0.841228 -0.025610 0.156 Uiso 0.355(6) 1 calc R U P B 2
C34A C 0.3812(18) 0.7458(13) -0.0291(10) 0.133(4) Uani 0.355(6) 1 d D U P B 2
H34C H 0.330869 0.760273 0.016469 0.160 Uiso 0.355(6) 1 calc R U P B 2
H34D H 0.371878 0.673661 -0.023752 0.160 Uiso 0.355(6) 1 calc R U P B 2
C35A C 0.357(2) 0.8108(16) -0.1173(11) 0.175(6) Uani 0.355(6) 1 d D U P B 2
H35D H 0.282302 0.797359 -0.125920 0.263 Uiso 0.355(6) 1 calc R U P B 2
H35E H 0.366583 0.881999 -0.121804 0.263 Uiso 0.355(6) 1 calc R U P B 2
H35F H 0.407425 0.795740 -0.161861 0.263 Uiso 0.355(6) 1 calc R U P B 2
C33B C 0.447(5) 0.755(3) -0.005(3) 0.138(4) Uani 0.201(5) 1 d D U P B 3
H33E H 0.497265 0.766892 -0.058948 0.165 Uiso 0.201(5) 1 calc R U P B 3
H33F H 0.399636 0.696724 -0.003139 0.165 Uiso 0.201(5) 1 calc R U P B 3
C34B C 0.370(3) 0.843(2) -0.031(2) 0.142(4) Uani 0.201(5) 1 d D U P B 3
H34E H 0.353700 0.857239 -0.091920 0.171 Uiso 0.201(5) 1 calc R U P B 3
H34F H 0.301294 0.828979 0.007953 0.171 Uiso 0.201(5) 1 calc R U P B 3
C35B C 0.433(3) 0.927(2) -0.021(3) 0.170(6) Uani 0.201(5) 1 d D U P B 3
H35G H 0.390625 0.988572 -0.036093 0.255 Uiso 0.201(5) 1 calc R U P B 3
H35H H 0.449396 0.910764 0.039601 0.255 Uiso 0.201(5) 1 calc R U P B 3
H35I H 0.501384 0.938798 -0.059473 0.255 Uiso 0.201(5) 1 calc R U P B 3
C36 C 0.22226(19) 0.2273(2) 0.24562(16) 0.0346(5) Uani 1 1 d . . . . .
C37 C 0.1706(3) 0.0469(2) 0.2962(2) 0.0590(8) Uani 1 1 d D . . . .
H37A H 0.099780 0.010163 0.305157 0.071 Uiso 0.737(7) 1 calc R U P A 1
H37B H 0.189565 0.047387 0.353644 0.071 Uiso 0.737(7) 1 calc R U P A 1
H37C H 0.096588 0.023204 0.324671 0.071 Uiso 0.263(7) 1 calc R U P A 2
H37D H 0.214581 0.050327 0.342718 0.071 Uiso 0.263(7) 1 calc R U P A 2
C38 C 0.2589(7) -0.0081(6) 0.2554(7) 0.080(2) Uani 0.737(7) 1 d D . P A 1
H38A H 0.247146 0.000971 0.194232 0.095 Uiso 0.737(7) 1 calc R U P A 1
H38B H 0.331766 0.020780 0.255989 0.095 Uiso 0.737(7) 1 calc R U P A 1
C39 C 0.2528(5) -0.1195(4) 0.3075(6) 0.108(3) Uani 0.737(7) 1 d D . P A 1
H39A H 0.177442 -0.145500 0.311248 0.130 Uiso 0.737(7) 1 calc R U P A 1
H39B H 0.269448 -0.127414 0.367429 0.130 Uiso 0.737(7) 1 calc R U P A 1
C40 C 0.3301(9) -0.1828(8) 0.2691(9) 0.164(5) Uani 0.737(7) 1 d D U P A 1
H40A H 0.310392 -0.179887 0.211607 0.246 Uiso 0.737(7) 1 calc R U P A 1
H40B H 0.324880 -0.252918 0.307499 0.246 Uiso 0.737(7) 1 calc R U P A 1
H40C H 0.404713 -0.156347 0.263466 0.246 Uiso 0.737(7) 1 calc R U P A 1
C38A C 0.2174(18) -0.0363(17) 0.262(2) 0.089(8) Uani 0.263(7) 1 d D . P A 2
H38C H 0.209367 -0.101251 0.310334 0.107 Uiso 0.263(7) 1 calc R U P A 2
H38D H 0.174753 -0.042344 0.215919 0.107 Uiso 0.263(7) 1 calc R U P A 2
C39A C 0.3356(19) -0.0179(17) 0.2268(17) 0.146(12) Uani 0.263(7) 1 d D . P A 2
H39C H 0.377351 -0.003434 0.270517 0.175 Uiso 0.263(7) 1 calc R U P A 2
H39D H 0.342867 0.042034 0.173907 0.175 Uiso 0.263(7) 1 calc R U P A 2
C40A C 0.384(3) -0.110(2) 0.204(2) 0.165(12) Uani 0.263(7) 1 d D U P A 2
H40D H 0.359994 -0.171858 0.251270 0.247 Uiso 0.263(7) 1 calc R U P A 2
H40E H 0.463124 -0.103575 0.197052 0.247 Uiso 0.263(7) 1 calc R U P A 2
H40F H 0.357928 -0.112218 0.149869 0.247 Uiso 0.263(7) 1 calc R U P A 2
C41 C 0.0752(3) 0.1729(3) 0.1784(2) 0.0697(10) Uani 1 1 d D . . . .
H41A H 0.048874 0.242219 0.168767 0.084 Uiso 0.444(7) 1 calc R U P B 1
H41B H 0.012818 0.124575 0.202881 0.084 Uiso 0.444(7) 1 calc R U P B 1
H41C H 0.050228 0.242310 0.170758 0.084 Uiso 0.355(6) 1 calc R U P B 2
H41D H 0.012445 0.126079 0.206368 0.084 Uiso 0.355(6) 1 calc R U P B 2
H41E H 0.004961 0.148460 0.213964 0.084 Uiso 0.201(5) 1 calc R U P B 3
H41F H 0.071377 0.247165 0.153438 0.084 Uiso 0.201(5) 1 calc R U P B 3
C42 C 0.1272(16) 0.161(3) 0.0924(14) 0.139(2) Uani 0.444(7) 1 d D U P B 1
H42A H 0.186176 0.213285 0.067491 0.166 Uiso 0.444(7) 1 calc R U P B 1
H42B H 0.160681 0.094398 0.104965 0.166 Uiso 0.444(7) 1 calc R U P B 1
C43 C 0.0475(15) 0.1708(14) 0.0244(9) 0.142(3) Uani 0.444(7) 1 d D U P B 1
H43A H -0.011500 0.118704 0.048619 0.171 Uiso 0.444(7) 1 calc R U P B 1
H43B H 0.014231 0.237788 0.010944 0.171 Uiso 0.444(7) 1 calc R U P B 1
C44 C 0.1026(18) 0.1586(15) -0.0578(8) 0.164(4) Uani 0.444(7) 1 d D U P B 1
H44A H 0.049280 0.165118 -0.099667 0.246 Uiso 0.444(7) 1 calc R U P B 1
H44B H 0.160145 0.210842 -0.082555 0.246 Uiso 0.444(7) 1 calc R U P B 1
H44C H 0.134430 0.091837 -0.044904 0.246 Uiso 0.444(7) 1 calc R U P B 1
C42A C 0.108(2) 0.163(4) 0.0880(16) 0.139(2) Uani 0.355(6) 1 d D U P B 2
H42C H 0.126415 0.092735 0.093507 0.166 Uiso 0.355(6) 1 calc R U P B 2
H42D H 0.172585 0.207324 0.059567 0.166 Uiso 0.355(6) 1 calc R U P B 2
C43A C 0.011(2) 0.1950(18) 0.0320(13) 0.151(3) Uani 0.355(6) 1 d D U P B 2
H43C H -0.056801 0.192224 0.070918 0.182 Uiso 0.355(6) 1 calc R U P B 2
H43D H 0.023612 0.265566 -0.006572 0.182 Uiso 0.355(6) 1 calc R U P B 2
C44A C -0.003(2) 0.1285(17) -0.0218(15) 0.173(5) Uani 0.355(6) 1 d D U P B 2
H44D H -0.064446 0.150718 -0.055920 0.260 Uiso 0.355(6) 1 calc R U P B 2
H44E H 0.063448 0.132068 -0.061148 0.260 Uiso 0.355(6) 1 calc R U P B 2
H44F H -0.016920 0.058768 0.016299 0.260 Uiso 0.355(6) 1 calc R U P B 2
C42B C 0.082(3) 0.131(3) 0.1047(16) 0.139(2) Uani 0.201(5) 1 d D U P B 3
H42E H 0.013103 0.141819 0.078017 0.166 Uiso 0.201(5) 1 calc R U P B 3
H42F H 0.093034 0.057548 0.127113 0.166 Uiso 0.201(5) 1 calc R U P B 3
C43B C 0.175(2) 0.180(2) 0.0355(13) 0.142(3) Uani 0.201(5) 1 d D U P B 3
H43E H 0.161361 0.252781 0.010232 0.171 Uiso 0.201(5) 1 calc R U P B 3
H43F H 0.243424 0.174493 0.063575 0.171 Uiso 0.201(5) 1 calc R U P B 3
C44B C 0.192(3) 0.135(3) -0.0368(15) 0.158(6) Uani 0.201(5) 1 d D U P B 3
H44G H 0.252528 0.170078 -0.078700 0.236 Uiso 0.201(5) 1 calc R U P B 3
H44H H 0.207508 0.063200 -0.012829 0.236 Uiso 0.201(5) 1 calc R U P B 3
H44I H 0.125335 0.141593 -0.066243 0.236 Uiso 0.201(5) 1 calc R U P B 3
P3 P 0.80020(8) 0.94289(7) 0.28707(8) 0.0730(3) Uani 1 1 d D . . . .
F1 F 0.7853(11) 0.8306(6) 0.3375(8) 0.156(5) Uani 0.608(11) 1 d D U P C 1
F2 F 0.8013(7) 1.0605(5) 0.2572(6) 0.123(3) Uani 0.608(11) 1 d D U P C 1
F3 F 0.8356(10) 0.9276(11) 0.2034(5) 0.177(4) Uani 0.608(11) 1 d D U P C 1
F4 F 0.9234(4) 0.9395(5) 0.3123(6) 0.109(3) Uani 0.608(11) 1 d D U P C 1
F5 F 0.6782(6) 0.9352(10) 0.2752(8) 0.135(4) Uani 0.608(11) 1 d D U P C 1
F6 F 0.7635(6) 0.9494(5) 0.3884(3) 0.102(2) Uani 0.608(11) 1 d D U P C 1
F1A F 0.8055(11) 0.8230(6) 0.3457(5) 0.064(2) Uani 0.392(11) 1 d D U P C 2
F2A F 0.8180(10) 1.0460(10) 0.2030(12) 0.148(6) Uani 0.392(11) 1 d D U P C 2
F3A F 0.7670(18) 0.8984(10) 0.2106(8) 0.150(6) Uani 0.392(11) 1 d D U P C 2
F4A F 0.9253(8) 0.9390(8) 0.2466(13) 0.128(5) Uani 0.392(11) 1 d D U P C 2
F5A F 0.6767(10) 0.9634(18) 0.2945(16) 0.155(8) Uani 0.392(11) 1 d D U P C 2
F6A F 0.8338(15) 0.9922(9) 0.3463(10) 0.156(6) Uani 0.392(11) 1 d D U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co P2 2.2278(6) . ?
Co P1 2.2375(6) . ?
Co S4 2.2702(7) . ?
Co S1 2.2705(7) . ?
Co S2 2.2821(6) . ?
Co S3 2.2827(6) . ?
P1 C9 1.818(3) . ?
P1 C3 1.827(2) . ?
P1 C1 1.829(2) . ?
P2 C15 1.819(3) . ?
P2 C21 1.824(2) . ?
P2 C2 1.828(3) . ?
S1 C27 1.720(3) . ?
S2 C27 1.710(3) . ?
S3 C36 1.714(3) . ?
S4 C36 1.719(3) . ?
N1 C27 1.320(3) . ?
N1 C32 1.470(4) . ?
N1 C28 1.471(4) . ?
N2 C36 1.322(3) . ?
N2 C37 1.468(4) . ?
N2 C41 1.473(4) . ?
C1 C2 1.524(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C8 1.390(3) . ?
C3 C4 1.393(4) . ?
C4 C5 1.391(4) . ?
C4 H4 0.9400 . ?
C5 C6 1.373(4) . ?
C5 H5 0.9400 . ?
C6 C7 1.367(4) . ?
C6 H6 0.9400 . ?
C7 C8 1.401(4) . ?
C7 H7 0.9400 . ?
C8 H8 0.9400 . ?
C9 C10 1.387(4) . ?
C9 C14 1.390(4) . ?
C10 C11 1.402(5) . ?
C10 H10 0.9400 . ?
C11 C12 1.351(7) . ?
C11 H11 0.9400 . ?
C12 C13 1.374(6) . ?
C12 H12 0.9400 . ?
C13 C14 1.384(4) . ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
C15 C20 1.385(5) . ?
C15 C16 1.389(4) . ?
C16 C17 1.390(6) . ?
C16 H16 0.9400 . ?
C17 C18 1.354(9) . ?
C17 H17 0.9400 . ?
C18 C19 1.371(8) . ?
C18 H18 0.9400 . ?
C19 C20 1.392(5) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 C26 1.385(4) . ?
C21 C22 1.388(4) . ?
C22 C23 1.392(4) . ?
C22 H22 0.9400 . ?
C23 C24 1.372(5) . ?
C23 H23 0.9400 . ?
C24 C25 1.370(5) . ?
C24 H24 0.9400 . ?
C25 C26 1.386(4) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C28 C29 1.510(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 C30 1.513(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 C31A 1.406(17) . ?
C30 C31 1.432(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 H30D 0.9800 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C31A H31D 0.9700 . ?
C31A H31E 0.9700 . ?
C31A H31F 0.9700 . ?
C32 C33A 1.458(16) . ?
C32 C33 1.503(14) . ?
C32 C33B 1.551(19) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
C33 C34 1.479(13) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 C35 1.440(12) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C33A C34A 1.473(14) . ?
C33A H33C 0.9800 . ?
C33A H33D 0.9800 . ?
C34A C35A 1.479(12) . ?
C34A H34C 0.9800 . ?
C34A H34D 0.9800 . ?
C35A H35D 0.9700 . ?
C35A H35E 0.9700 . ?
C35A H35F 0.9700 . ?
C33B C34B 1.509(14) . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B C35B 1.462(14) . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35G 0.9700 . ?
C35B H35H 0.9700 . ?
C35B H35I 0.9700 . ?
C37 C38A 1.509(14) . ?
C37 C38 1.531(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 H37D 0.9800 . ?
C38 C39 1.501(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C39 C40 1.505(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C38A C39A 1.492(15) . ?
C38A H38C 0.9800 . ?
C38A H38D 0.9800 . ?
C39A C40A 1.530(15) . ?
C39A H39C 0.9800 . ?
C39A H39D 0.9800 . ?
C40A H40D 0.9700 . ?
C40A H40E 0.9700 . ?
C40A H40F 0.9700 . ?
C41 C42B 1.472(17) . ?
C41 C42A 1.519(16) . ?
C41 C42 1.522(14) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 H41D 0.9800 . ?
C41 H41E 0.9800 . ?
C41 H41F 0.9800 . ?
C42 C43 1.517(11) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C43 C44 1.482(12) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C42A C43A 1.543(13) . ?
C42A H42C 0.9800 . ?
C42A H42D 0.9800 . ?
C43A C44A 1.471(13) . ?
C43A H43C 0.9800 . ?
C43A H43D 0.9800 . ?
C44A H44D 0.9700 . ?
C44A H44E 0.9700 . ?
C44A H44F 0.9700 . ?
C42B C43B 1.505(14) . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B C44B 1.485(13) . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44G 0.9700 . ?
C44B H44H 0.9700 . ?
C44B H44I 0.9700 . ?
P3 F6A 1.429(7) . ?
P3 F3 1.454(7) . ?
P3 F1 1.510(8) . ?
P3 F5 1.533(7) . ?
P3 F5A 1.537(12) . ?
P3 F2 1.543(6) . ?
P3 F4 1.598(5) . ?
P3 F4A 1.610(8) . ?
P3 F2A 1.624(9) . ?
P3 F3A 1.628(10) . ?
P3 F1A 1.634(8) . ?
P3 F6 1.679(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
P2 Co P1 86.77(2) . . ?
P2 Co S4 91.04(2) . . ?
P1 Co S4 96.18(3) . . ?
P2 Co S1 98.37(2) . . ?
P1 Co S1 94.99(3) . . ?
S4 Co S1 165.77(3) . . ?
P2 Co S2 173.15(3) . . ?
P1 Co S2 89.67(2) . . ?
S4 Co S2 95.16(2) . . ?
S1 Co S2 76.10(2) . . ?
P2 Co S3 90.23(2) . . ?
P1 Co S3 171.66(3) . . ?
S4 Co S3 76.08(2) . . ?
S1 Co S3 93.14(3) . . ?
S2 Co S3 94.08(2) . . ?
C9 P1 C3 104.61(12) . . ?
C9 P1 C1 106.49(13) . . ?
C3 P1 C1 103.70(11) . . ?
C9 P1 Co 111.94(8) . . ?
C3 P1 Co 122.03(8) . . ?
C1 P1 Co 106.91(9) . . ?
C15 P2 C21 104.73(11) . . ?
C15 P2 C2 105.75(14) . . ?
C21 P2 C2 104.71(12) . . ?
C15 P2 Co 114.00(9) . . ?
C21 P2 Co 119.65(8) . . ?
C2 P2 Co 106.87(8) . . ?
C27 S1 Co 86.95(9) . . ?
C27 S2 Co 86.81(9) . . ?
C36 S3 Co 86.77(8) . . ?
C36 S4 Co 87.07(9) . . ?
C27 N1 C32 122.2(2) . . ?
C27 N1 C28 119.6(3) . . ?
C32 N1 C28 117.8(2) . . ?
C36 N2 C37 121.1(2) . . ?
C36 N2 C41 120.7(3) . . ?
C37 N2 C41 118.0(2) . . ?
C2 C1 P1 107.67(17) . . ?
C2 C1 H1A 110.2 . . ?
P1 C1 H1A 110.2 . . ?
C2 C1 H1B 110.2 . . ?
P1 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
C1 C2 P2 108.12(18) . . ?
C1 C2 H2A 110.1 . . ?
P2 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
P2 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C8 C3 C4 118.7(2) . . ?
C8 C3 P1 121.8(2) . . ?
C4 C3 P1 119.50(18) . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C7 C6 C5 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 120.4(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C3 C8 C7 119.9(3) . . ?
C3 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C14 119.0(3) . . ?
C10 C9 P1 122.8(2) . . ?
C14 C9 P1 118.2(2) . . ?
C9 C10 C11 119.2(4) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 121.0(4) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 120.5(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C14 119.6(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C9 120.7(3) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
C20 C15 C16 119.0(3) . . ?
C20 C15 P2 119.0(2) . . ?
C16 C15 P2 122.0(3) . . ?
C15 C16 C17 119.2(5) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 121.5(5) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 119.9(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 119.8(5) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 120.5(4) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C26 C21 C22 119.0(2) . . ?
C26 C21 P2 120.21(19) . . ?
C22 C21 P2 120.7(2) . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 121.1(3) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C21 C26 C25 119.8(3) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
N1 C27 S2 125.1(2) . . ?
N1 C27 S1 125.1(2) . . ?
S2 C27 S1 109.82(14) . . ?
N1 C28 C29 112.1(2) . . ?
N1 C28 H28A 109.2 . . ?
C29 C28 H28A 109.2 . . ?
N1 C28 H28B 109.2 . . ?
C29 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 C30 112.5(3) . . ?
C28 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C31A C30 C29 124.1(14) . . ?
C31 C30 C29 114.2(5) . . ?
C31 C30 H30A 108.7 . . ?
C29 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C31A C30 H30C 106.3 . . ?
C29 C30 H30C 106.3 . . ?
C31A C30 H30D 106.3 . . ?
C29 C30 H30D 106.3 . . ?
H30C C30 H30D 106.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C31A H31D 109.5 . . ?
C30 C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C30 C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C33A C32 N1 118.2(15) . . ?
N1 C32 C33 110.4(7) . . ?
N1 C32 C33B 113.0(15) . . ?
N1 C32 H32A 109.6 . . ?
C33 C32 H32A 109.6 . . ?
N1 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C33A C32 H32C 107.8 . . ?
N1 C32 H32C 107.8 . . ?
C33A C32 H32D 107.8 . . ?
N1 C32 H32D 107.8 . . ?
H32C C32 H32D 107.1 . . ?
N1 C32 H32E 109.0 . . ?
C33B C32 H32E 109.0 . . ?
N1 C32 H32F 109.0 . . ?
C33B C32 H32F 109.0 . . ?
H32E C32 H32F 107.8 . . ?
C34 C33 C32 107.3(12) . . ?
C34 C33 H33A 110.2 . . ?
C32 C33 H33A 110.2 . . ?
C34 C33 H33B 110.2 . . ?
C32 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
C35 C34 C33 111.6(12) . . ?
C35 C34 H34A 109.3 . . ?
C33 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C33A C34A 109.2(16) . . ?
C32 C33A H33C 109.8 . . ?
C34A C33A H33C 109.8 . . ?
C32 C33A H33D 109.8 . . ?
C34A C33A H33D 109.8 . . ?
H33C C33A H33D 108.3 . . ?
C33A C34A C35A 107.6(15) . . ?
C33A C34A H34C 110.2 . . ?
C35A C34A H34C 110.2 . . ?
C33A C34A H34D 110.2 . . ?
C35A C34A H34D 110.2 . . ?
H34C C34A H34D 108.5 . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C34B C33B C32 139(3) . . ?
C34B C33B H33E 102.4 . . ?
C32 C33B H33E 102.4 . . ?
C34B C33B H33F 102.4 . . ?
C32 C33B H33F 102.4 . . ?
H33E C33B H33F 104.9 . . ?
C35B C34B C33B 103(2) . . ?
C35B C34B H34E 111.2 . . ?
C33B C34B H34E 111.2 . . ?
C35B C34B H34F 111.2 . . ?
C33B C34B H34F 111.2 . . ?
H34E C34B H34F 109.1 . . ?
C34B C35B H35G 109.5 . . ?
C34B C35B H35H 109.5 . . ?
H35G C35B H35H 109.5 . . ?
C34B C35B H35I 109.5 . . ?
H35G C35B H35I 109.5 . . ?
H35H C35B H35I 109.5 . . ?
N2 C36 S3 125.5(2) . . ?
N2 C36 S4 124.8(2) . . ?
S3 C36 S4 109.62(13) . . ?
N2 C37 C38A 122.7(13) . . ?
N2 C37 C38 110.7(5) . . ?
N2 C37 H37A 109.5 . . ?
C38 C37 H37A 109.5 . . ?
N2 C37 H37B 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
N2 C37 H37C 106.7 . . ?
C38A C37 H37C 106.7 . . ?
N2 C37 H37D 106.7 . . ?
C38A C37 H37D 106.7 . . ?
H37C C37 H37D 106.6 . . ?
C39 C38 C37 109.0(7) . . ?
C39 C38 H38A 109.9 . . ?
C37 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
C37 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C38 C39 C40 113.8(8) . . ?
C38 C39 H39A 108.8 . . ?
C40 C39 H39A 108.8 . . ?
C38 C39 H39B 108.8 . . ?
C40 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39A C38A C37 113.4(14) . . ?
C39A C38A H38C 108.9 . . ?
C37 C38A H38C 108.9 . . ?
C39A C38A H38D 108.9 . . ?
C37 C38A H38D 108.9 . . ?
H38C C38A H38D 107.7 . . ?
C38A C39A C40A 112(2) . . ?
C38A C39A H39C 109.3 . . ?
C40A C39A H39C 109.3 . . ?
C38A C39A H39D 109.3 . . ?
C40A C39A H39D 109.3 . . ?
H39C C39A H39D 107.9 . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C42B C41 N2 120.1(17) . . ?
N2 C41 C42A 116.2(9) . . ?
N2 C41 C42 106.7(7) . . ?
N2 C41 H41A 110.4 . . ?
C42 C41 H41A 110.4 . . ?
N2 C41 H41B 110.4 . . ?
C42 C41 H41B 110.4 . . ?
H41A C41 H41B 108.6 . . ?
N2 C41 H41C 108.2 . . ?
C42A C41 H41C 108.2 . . ?
N2 C41 H41D 108.2 . . ?
C42A C41 H41D 108.2 . . ?
H41C C41 H41D 107.4 . . ?
C42B C41 H41E 107.3 . . ?
N2 C41 H41E 107.3 . . ?
C42B C41 H41F 107.3 . . ?
N2 C41 H41F 107.3 . . ?
H41E C41 H41F 106.9 . . ?
C43 C42 C41 114.1(12) . . ?
C43 C42 H42A 108.7 . . ?
C41 C42 H42A 108.7 . . ?
C43 C42 H42B 108.7 . . ?
C41 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
C44 C43 C42 111.7(11) . . ?
C44 C43 H43A 109.3 . . ?
C42 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
C42 C43 H43B 109.3 . . ?
H43A C43 H43B 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C42A C43A 108.9(14) . . ?
C41 C42A H42C 109.9 . . ?
C43A C42A H42C 109.9 . . ?
C41 C42A H42D 109.9 . . ?
C43A C42A H42D 109.9 . . ?
H42C C42A H42D 108.3 . . ?
C44A C43A C42A 111.9(13) . . ?
C44A C43A H43C 109.2 . . ?
C42A C43A H43C 109.2 . . ?
C44A C43A H43D 109.2 . . ?
C42A C43A H43D 109.2 . . ?
H43C C43A H43D 107.9 . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C41 C42B C43B 112.2(16) . . ?
C41 C42B H42E 109.2 . . ?
C43B C42B H42E 109.2 . . ?
C41 C42B H42F 109.2 . . ?
C43B C42B H42F 109.2 . . ?
H42E C42B H42F 107.9 . . ?
C44B C43B C42B 114.2(15) . . ?
C44B C43B H43E 108.7 . . ?
C42B C43B H43E 108.7 . . ?
C44B C43B H43F 108.7 . . ?
C42B C43B H43F 108.7 . . ?
H43E C43B H43F 107.6 . . ?
C43B C44B H44G 109.5 . . ?
C43B C44B H44H 109.5 . . ?
H44G C44B H44H 109.5 . . ?
C43B C44B H44I 109.5 . . ?
H44G C44B H44I 109.5 . . ?
H44H C44B H44I 109.5 . . ?
F3 P3 F1 94.7(8) . . ?
F3 P3 F5 92.8(6) . . ?
F1 P3 F5 84.2(7) . . ?
F6A P3 F5A 99.1(10) . . ?
F3 P3 F2 99.6(6) . . ?
F1 P3 F2 165.6(6) . . ?
F5 P3 F2 92.8(6) . . ?
F3 P3 F4 92.1(5) . . ?
F1 P3 F4 89.3(5) . . ?
F5 P3 F4 172.2(5) . . ?
F2 P3 F4 92.4(4) . . ?
F6A P3 F4A 91.6(7) . . ?
F5A P3 F4A 161.7(11) . . ?
F6A P3 F2A 93.1(8) . . ?
F5A P3 F2A 88.9(11) . . ?
F4A P3 F2A 75.6(8) . . ?
F6A P3 F3A 173.5(8) . . ?
F5A P3 F3A 82.1(10) . . ?
F4A P3 F3A 85.7(8) . . ?
F2A P3 F3A 80.4(8) . . ?
F6A P3 F1A 101.2(7) . . ?
F5A P3 F1A 103.2(10) . . ?
F4A P3 F1A 89.2(6) . . ?
F2A P3 F1A 159.4(9) . . ?
F3A P3 F1A 84.7(6) . . ?
F3 P3 F6 174.6(5) . . ?
F1 P3 F6 80.4(5) . . ?
F5 P3 F6 88.9(5) . . ?
F2 P3 F6 85.5(3) . . ?
F4 P3 F6 85.7(4) . . ?

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
C9 P1 C1 C2 -78.6(2) . . . . ?
C3 P1 C1 C2 171.33(19) . . . . ?
Co P1 C1 C2 41.2(2) . . . . ?
P1 C1 C2 P2 -52.8(2) . . . . ?
C15 P2 C2 C1 -80.1(2) . . . . ?
C21 P2 C2 C1 169.63(18) . . . . ?
Co P2 C2 C1 41.8(2) . . . . ?
C9 P1 C3 C8 9.2(2) . . . . ?
C1 P1 C3 C8 120.7(2) . . . . ?
Co P1 C3 C8 -118.97(19) . . . . ?
C9 P1 C3 C4 -169.7(2) . . . . ?
C1 P1 C3 C4 -58.2(2) . . . . ?
Co P1 C3 C4 62.1(2) . . . . ?
C8 C3 C4 C5 1.6(4) . . . . ?
P1 C3 C4 C5 -179.4(2) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C4 C5 C6 C7 -0.6(4) . . . . ?
C5 C6 C7 C8 1.1(4) . . . . ?
C4 C3 C8 C7 -1.2(4) . . . . ?
P1 C3 C8 C7 179.9(2) . . . . ?
C6 C7 C8 C3 -0.1(4) . . . . ?
C3 P1 C9 C10 107.4(2) . . . . ?
C1 P1 C9 C10 -2.1(3) . . . . ?
Co P1 C9 C10 -118.5(2) . . . . ?
C3 P1 C9 C14 -74.6(2) . . . . ?
C1 P1 C9 C14 176.0(2) . . . . ?
Co P1 C9 C14 59.5(2) . . . . ?
C14 C9 C10 C11 0.9(4) . . . . ?
P1 C9 C10 C11 179.0(3) . . . . ?
C9 C10 C11 C12 0.7(6) . . . . ?
C10 C11 C12 C13 -1.3(6) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C12 C13 C14 C9 1.4(5) . . . . ?
C10 C9 C14 C13 -2.0(4) . . . . ?
P1 C9 C14 C13 179.9(2) . . . . ?
C21 P2 C15 C20 -82.0(2) . . . . ?
C2 P2 C15 C20 167.7(2) . . . . ?
Co P2 C15 C20 50.6(2) . . . . ?
C21 P2 C15 C16 98.2(3) . . . . ?
C2 P2 C15 C16 -12.0(3) . . . . ?
Co P2 C15 C16 -129.2(2) . . . . ?
C20 C15 C16 C17 0.4(5) . . . . ?
P2 C15 C16 C17 -179.9(3) . . . . ?
C15 C16 C17 C18 -0.2(7) . . . . ?
C16 C17 C18 C19 0.4(8) . . . . ?
C17 C18 C19 C20 -0.9(7) . . . . ?
C16 C15 C20 C19 -0.8(4) . . . . ?
P2 C15 C20 C19 179.5(2) . . . . ?
C18 C19 C20 C15 1.1(5) . . . . ?
C15 P2 C21 C26 -140.0(2) . . . . ?
C2 P2 C21 C26 -28.9(2) . . . . ?
Co P2 C21 C26 90.7(2) . . . . ?
C15 P2 C21 C22 41.6(2) . . . . ?
C2 P2 C21 C22 152.7(2) . . . . ?
Co P2 C21 C22 -87.7(2) . . . . ?
C26 C21 C22 C23 0.2(4) . . . . ?
P2 C21 C22 C23 178.6(2) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C23 C24 C25 C26 -0.9(5) . . . . ?
C22 C21 C26 C25 -1.0(4) . . . . ?
P2 C21 C26 C25 -179.4(2) . . . . ?
C24 C25 C26 C21 1.3(5) . . . . ?
C32 N1 C27 S2 -173.0(2) . . . . ?
C28 N1 C27 S2 0.6(4) . . . . ?
C32 N1 C27 S1 5.9(4) . . . . ?
C28 N1 C27 S1 179.4(2) . . . . ?
Co S2 C27 N1 174.0(2) . . . . ?
Co S2 C27 S1 -4.95(11) . . . . ?
Co S1 C27 N1 -174.0(2) . . . . ?
Co S1 C27 S2 4.98(12) . . . . ?
C27 N1 C28 C29 -84.8(3) . . . . ?
C32 N1 C28 C29 89.0(4) . . . . ?
N1 C28 C29 C30 173.2(3) . . . . ?
C28 C29 C30 C31A -79.3(19) . . . . ?
C28 C29 C30 C31 -173.6(6) . . . . ?
C27 N1 C32 C33A -114.9(13) . . . . ?
C28 N1 C32 C33A 71.5(13) . . . . ?
C27 N1 C32 C33 -103.6(15) . . . . ?
C28 N1 C32 C33 82.8(15) . . . . ?
C27 N1 C32 C33B -89(3) . . . . ?
C28 N1 C32 C33B 97(3) . . . . ?
N1 C32 C33 C34 -177.5(16) . . . . ?
C32 C33 C34 C35 174.0(19) . . . . ?
N1 C32 C33A C34A 72(3) . . . . ?
C32 C33A C34A C35A 179(2) . . . . ?
N1 C32 C33B C34B 152(6) . . . . ?
C32 C33B C34B C35B 46(7) . . . . ?
C37 N2 C36 S3 -176.4(2) . . . . ?
C41 N2 C36 S3 -1.5(4) . . . . ?
C37 N2 C36 S4 2.0(4) . . . . ?
C41 N2 C36 S4 176.9(2) . . . . ?
Co S3 C36 N2 172.6(2) . . . . ?
Co S3 C36 S4 -6.03(11) . . . . ?
Co S4 C36 N2 -172.6(2) . . . . ?
Co S4 C36 S3 6.06(11) . . . . ?
C36 N2 C37 C38A -111.5(11) . . . . ?
C41 N2 C37 C38A 73.5(11) . . . . ?
C36 N2 C37 C38 -88.7(5) . . . . ?
C41 N2 C37 C38 96.2(5) . . . . ?
N2 C37 C38 C39 -170.3(5) . . . . ?
C37 C38 C39 C40 175.4(7) . . . . ?
N2 C37 C38A C39A 64(3) . . . . ?
C37 C38A C39A C40A 173(2) . . . . ?
C36 N2 C41 C42B 117.5(13) . . . . ?
C37 N2 C41 C42B -67.4(13) . . . . ?
C36 N2 C41 C42A 95(2) . . . . ?
C37 N2 C41 C42A -90(2) . . . . ?
C36 N2 C41 C42 93.7(18) . . . . ?
C37 N2 C41 C42 -91.2(18) . . . . ?
N2 C41 C42 C43 175(2) . . . . ?
C41 C42 C43 C44 -180(2) . . . . ?
N2 C41 C42A C43A -176(2) . . . . ?
C41 C42A C43A C44A -140(3) . . . . ?
N2 C41 C42B C43B -69(3) . . . . ?
C41 C42B C43B C44B 175(3) . . . . ?

_refine_diff_density_max         0.633
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.062

