# 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. 
# 
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data_e22gkk5
_database_code_depnum_ccdc_archive 'CCDC 2356034'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2024-05-17 deposited with the CCDC.	2024-06-10 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         'C34 H44 Co O4 P4 S4, C24 H20 B'
_chemical_formula_sum            'C58 H64 B Co O4 P4 S4'
_chemical_formula_weight         1146.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.4920(7)
_cell_length_b                   18.9820(13)
_cell_length_c                   25.9740(19)
_cell_angle_alpha                90.966(6)
_cell_angle_beta                 93.440(6)
_cell_angle_gamma                98.915(5)
_cell_volume                     5585.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4300
_cell_measurement_theta_min      3.3500
_cell_measurement_theta_max      26.2550

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             2400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.965
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.126
_exptl_absorpt_coefficient_mu    0.617
_shelx_estimated_absorpt_T_min   0.587
_shelx_estimated_absorpt_T_max   0.926
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -21 -21 0.0681
0 21 21 0.1275
-15 8 -8 0.4869
13 4 17 0.3747
0 5 -36 0.0628
0 -5 36 0.0628
0 -21 24 0.0596
-1 21 -24 0.0936
12 5 -24 0.3382
14 -17 -1 0.3956
-10 -9 26 0.2927
0 -26 -2 0.0528
0 26 2 0.1225
0 -7 -35 0.0540
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0026 -21.0373 -21.3618 0.2136 0.8990 0.3823
-0.4529 21.2813 21.1587 -0.2108 -0.8878 -0.4090
-15.4610 7.7001 -7.6613 0.1016 0.4127 -0.9052
12.8598 4.4819 17.4282 -0.1950 -0.8086 0.5551
0.2286 5.1947 -36.0317 -0.7242 0.6861 -0.0697
-0.2286 -5.1947 36.0317 0.7242 -0.6861 0.0697
0.3100 -20.5425 23.8348 0.9196 -0.1190 0.3743
-0.7050 20.7721 -23.5226 -0.9097 0.1176 -0.3982
12.0419 4.9813 -23.6869 -0.8476 0.1122 0.5187
13.9713 -16.9507 -0.6021 0.0519 -0.0039 0.9986
-10.0265 -9.0781 25.5531 0.9303 -0.1225 -0.3458
0.4697 -26.4715 -1.8649 0.6586 0.5657 0.4963
-0.3251 26.4399 1.8535 -0.6619 -0.5685 -0.4885
0.4706 -7.4066 -34.9060 -0.3788 0.9103 0.1668
_exptl_absorpt_correction_T_min  0.32801
_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 0.558
_oxdiff_exptl_absorpt_empirical_full_max 1.647
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      149.9(6)
_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            24627
_diffrn_reflns_av_unetI/netI     0.1353
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.818
_diffrn_reflns_theta_max         26.433
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             24627
_reflns_number_gt                15849
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_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          
;
 Refined as a 2-component twin.
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.4928 2013 49142 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.5072 2026 49142 nmt -0.9995 -0.0002 -0.0001 -0.0001 -0.9994 0.0003 0.2924
0.0764 0.9995
_oxdiff_twin_integration_method  simultaneous
_twin_special_details            
;
Component 2 rotated by -179.9921° 
around [0.00 0.00 1.00] (reciprocal) or [0.14 0.04 0.99] (direct)
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0625P)²] 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         24627
_refine_ls_number_parameters     1306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1319
_refine_ls_wR_factor_gt          0.1205
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_restrained_S_all      0.961
_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
C1 C 0.5780(6) 0.1750(3) 0.4639(2) 0.0230(16) Uani 1 1 d . . . . .
H1A H 0.597217 0.125975 0.462959 0.028 Uiso 1 1 calc R U . . .
H1B H 0.491108 0.172130 0.462871 0.028 Uiso 1 1 calc R U . . .
C2 C 0.6276(5) 0.2165(3) 0.4186(2) 0.0199(16) Uani 1 1 d . . . . .
H2A H 0.604444 0.264607 0.418642 0.024 Uiso 1 1 calc R U . . .
H2B H 0.596437 0.191391 0.385753 0.024 Uiso 1 1 calc R U . . .
C3 C 0.8242(5) 0.1394(3) 0.3987(2) 0.0129(13) Uani 1 1 d . . . . .
C4 C 0.7487(6) 0.0989(3) 0.3623(2) 0.0219(16) Uani 1 1 d . . . . .
H4 H 0.674405 0.112401 0.352499 0.026 Uiso 1 1 calc R U . . .
C5 C 0.7813(6) 0.0387(3) 0.3401(3) 0.0292(17) Uani 1 1 d . . . . .
H5 H 0.728951 0.010719 0.315249 0.035 Uiso 1 1 calc R U . . .
C6 C 0.8885(6) 0.0193(3) 0.3537(3) 0.0296(17) Uani 1 1 d . . . . .
H6 H 0.910132 -0.022227 0.338396 0.035 Uiso 1 1 calc R U . . .
C7 C 0.9648(6) 0.0593(3) 0.3893(2) 0.0268(17) Uani 1 1 d . . . . .
H7 H 1.039304 0.045656 0.398423 0.032 Uiso 1 1 calc R U . . .
C8 C 0.9335(5) 0.1198(3) 0.4121(2) 0.0207(15) Uani 1 1 d . . . . .
H8 H 0.986602 0.147653 0.436717 0.025 Uiso 1 1 calc R U . . .
C9 C 0.8413(5) 0.2864(3) 0.3756(2) 0.0180(15) Uani 1 1 d . . . . .
C10 C 0.7751(6) 0.3382(3) 0.3587(2) 0.0263(17) Uani 1 1 d . . . . .
H10 H 0.704736 0.343647 0.374711 0.032 Uiso 1 1 calc R U . . .
C11 C 0.8110(6) 0.3811(4) 0.3193(2) 0.0331(19) Uani 1 1 d . . . . .
H11 H 0.762681 0.414129 0.306608 0.040 Uiso 1 1 calc R U . . .
C12 C 0.9168(7) 0.3774(4) 0.2974(2) 0.0342(19) Uani 1 1 d . . . . .
H12 H 0.941920 0.408432 0.270600 0.041 Uiso 1 1 calc R U . . .
C13 C 0.9865(6) 0.3275(3) 0.3152(2) 0.0298(17) Uani 1 1 d . . . . .
H13 H 1.059826 0.324766 0.300870 0.036 Uiso 1 1 calc R U . . .
C14 C 0.9472(6) 0.2822(3) 0.3539(2) 0.0250(16) Uani 1 1 d . . . . .
H14 H 0.993540 0.247726 0.365648 0.030 Uiso 1 1 calc R U . . .
C15 C 0.5719(5) 0.3015(3) 0.5287(2) 0.0171(15) Uani 1 1 d . . . . .
C16 C 0.4717(6) 0.3085(4) 0.4972(3) 0.0317(19) Uani 1 1 d . . . . .
H16 H 0.441302 0.272062 0.472259 0.038 Uiso 1 1 calc R U . . .
C17 C 0.4162(8) 0.3676(4) 0.5018(3) 0.055(3) Uani 1 1 d . . . . .
H17 H 0.348641 0.372371 0.479985 0.067 Uiso 1 1 calc R U . . .
C18 C 0.4605(7) 0.4199(4) 0.5387(3) 0.054(2) Uani 1 1 d . . . . .
H18 H 0.423565 0.461117 0.541774 0.065 Uiso 1 1 calc R U . . .
C19 C 0.5569(7) 0.4132(4) 0.5710(3) 0.038(2) Uani 1 1 d . . . . .
H19 H 0.583939 0.448551 0.597125 0.046 Uiso 1 1 calc R U . . .
C20 C 0.6155(6) 0.3545(3) 0.5655(2) 0.0270(17) Uani 1 1 d . . . . .
H20 H 0.684395 0.350804 0.586818 0.032 Uiso 1 1 calc R U . . .
C21 C 0.5911(5) 0.1678(3) 0.5755(2) 0.0157(14) Uani 1 1 d . . . . .
C22 C 0.5422(6) 0.0970(4) 0.5666(3) 0.0298(18) Uani 1 1 d . . . . .
H22 H 0.538345 0.076146 0.532944 0.036 Uiso 1 1 calc R U . . .
C23 C 0.4988(6) 0.0567(4) 0.6073(3) 0.0347(19) Uani 1 1 d . . . . .
H23 H 0.464811 0.008182 0.600990 0.042 Uiso 1 1 calc R U . . .
C24 C 0.5037(6) 0.0845(4) 0.6557(3) 0.0345(19) Uani 1 1 d . . . . .
H24 H 0.475042 0.055720 0.683207 0.041 Uiso 1 1 calc R U . . .
C25 C 0.5509(6) 0.1555(4) 0.6647(2) 0.0339(18) Uani 1 1 d . . . . .
H25 H 0.552860 0.175938 0.698431 0.041 Uiso 1 1 calc R U . . .
C26 C 0.5950(6) 0.1967(4) 0.6253(2) 0.0274(17) Uani 1 1 d . . . . .
H26 H 0.628427 0.245160 0.632018 0.033 Uiso 1 1 calc R U . . .
C27 C 1.1507(6) 0.4357(4) 0.4178(3) 0.038(2) Uani 1 1 d . . . . .
H27A H 1.208822 0.453651 0.446551 0.045 Uiso 1 1 calc R U . . .
H27B H 1.172414 0.391413 0.403141 0.045 Uiso 1 1 calc R U . . .
C28 C 1.1482(6) 0.4897(4) 0.3780(3) 0.042(2) Uani 1 1 d . . . . .
H28A H 1.223171 0.496307 0.361210 0.063 Uiso 1 1 calc R U . . .
H28B H 1.136597 0.535036 0.393959 0.063 Uiso 1 1 calc R U . . .
H28C H 1.083263 0.473810 0.352176 0.063 Uiso 1 1 calc R U . . .
C29 C 1.1125(8) 0.4116(4) 0.5799(3) 0.054(2) Uani 1 1 d . . . . .
H29A H 1.149480 0.367846 0.580381 0.065 Uiso 1 1 calc R U . . .
H29B H 1.037453 0.401602 0.597239 0.065 Uiso 1 1 calc R U . . .
C30 C 1.1911(7) 0.4697(4) 0.6073(3) 0.057(2) Uani 1 1 d . . . . .
H30A H 1.266474 0.478081 0.590855 0.085 Uiso 1 1 calc R U . . .
H30B H 1.204932 0.457043 0.643291 0.085 Uiso 1 1 calc R U . . .
H30C H 1.154875 0.513187 0.606036 0.085 Uiso 1 1 calc R U . . .
C31 C 1.1358(6) 0.1819(4) 0.5884(3) 0.0333(19) Uani 1 1 d . . . . .
H31A H 1.144716 0.234622 0.591123 0.040 Uiso 1 1 calc R U . . .
H31B H 1.123838 0.167405 0.551464 0.040 Uiso 1 1 calc R U . . .
C32 C 1.2440(6) 0.1571(4) 0.6117(3) 0.043(2) Uani 1 1 d . . . . .
H32A H 1.314311 0.186300 0.599420 0.065 Uiso 1 1 calc R U . . .
H32B H 1.243250 0.107038 0.601553 0.065 Uiso 1 1 calc R U . . .
H32C H 1.245333 0.161581 0.649379 0.065 Uiso 1 1 calc R U . . .
C33 C 0.8549(6) 0.1242(4) 0.6927(2) 0.0296(17) Uani 1 1 d . . . . .
H33A H 0.814686 0.163065 0.705346 0.036 Uiso 1 1 calc R U . . .
H33B H 0.940756 0.137317 0.701370 0.036 Uiso 1 1 calc R U . . .
C34 C 0.8084(6) 0.0551(3) 0.7172(3) 0.0352(18) Uani 1 1 d . . . . .
H34A H 0.723004 0.043597 0.709398 0.053 Uiso 1 1 calc R U . . .
H34B H 0.824897 0.059730 0.754705 0.053 Uiso 1 1 calc R U . . .
H34C H 0.847030 0.016805 0.703568 0.053 Uiso 1 1 calc R U . . .
C41 C 0.1580(5) 0.7182(3) 1.0775(2) 0.0143(14) Uani 1 1 d . . . . .
H41A H 0.135250 0.693325 1.109454 0.017 Uiso 1 1 calc R U . . .
H41B H 0.136423 0.766598 1.079241 0.017 Uiso 1 1 calc R U . . .
C42 C 0.0956(5) 0.6771(3) 1.0308(2) 0.0158(14) Uani 1 1 d . . . . .
H42A H 0.008995 0.673237 1.032362 0.019 Uiso 1 1 calc R U . . .
H42B H 0.116222 0.628374 1.029252 0.019 Uiso 1 1 calc R U . . .
C43 C 0.0729(5) 0.6743(3) 0.9183(2) 0.0166(15) Uani 1 1 d . . . . .
C44 C 0.0226(6) 0.6039(3) 0.9224(2) 0.0242(16) Uani 1 1 d . . . . .
H44 H 0.028194 0.581035 0.954511 0.029 Uiso 1 1 calc R U . . .
C45 C -0.0365(6) 0.5659(4) 0.8794(3) 0.0311(18) Uani 1 1 d . . . . .
H45 H -0.071190 0.517461 0.882252 0.037 Uiso 1 1 calc R U . . .
C46 C -0.0443(6) 0.5991(4) 0.8330(2) 0.0296(17) Uani 1 1 d . . . . .
H46 H -0.083264 0.572883 0.803750 0.036 Uiso 1 1 calc R U . . .
C47 C 0.0034(6) 0.6696(3) 0.8281(2) 0.0243(16) Uani 1 1 d . . . . .
H47 H -0.003506 0.691946 0.795811 0.029 Uiso 1 1 calc R U . . .
C48 C 0.0626(5) 0.7085(3) 0.8712(2) 0.0167(14) Uani 1 1 d . . . . .
H48 H 0.095149 0.757314 0.868332 0.020 Uiso 1 1 calc R U . . .
C49 C 0.0662(5) 0.8035(3) 0.9738(2) 0.0108(13) Uani 1 1 d . . . . .
C50 C -0.0300(5) 0.8046(3) 1.0037(2) 0.0193(15) Uani 1 1 d . . . . .
H50 H -0.053959 0.766159 1.025617 0.023 Uiso 1 1 calc R U . . .
C51 C -0.0908(6) 0.8626(4) 1.0013(3) 0.0311(18) Uani 1 1 d . . . . .
H51 H -0.157048 0.863082 1.021418 0.037 Uiso 1 1 calc R U . . .
C52 C -0.0564(6) 0.9190(4) 0.9704(2) 0.0299(18) Uani 1 1 d . . . . .
H52 H -0.098702 0.958225 0.969252 0.036 Uiso 1 1 calc R U . . .
C53 C 0.0396(6) 0.9187(3) 0.9408(2) 0.0228(16) Uani 1 1 d . . . . .
H53 H 0.063089 0.957730 0.919282 0.027 Uiso 1 1 calc R U . . .
C54 C 0.1022(5) 0.8613(3) 0.9424(2) 0.0162(14) Uani 1 1 d . . . . .
H54 H 0.168699 0.861300 0.922390 0.019 Uiso 1 1 calc R U . . .
C55 C 0.3526(5) 0.6378(3) 1.0925(2) 0.0166(14) Uani 1 1 d . . . . .
C56 C 0.2859(6) 0.5997(3) 1.1284(2) 0.0235(16) Uani 1 1 d . . . . .
H56 H 0.217899 0.616318 1.139965 0.028 Uiso 1 1 calc R U . . .
C57 C 0.3184(6) 0.5368(4) 1.1476(3) 0.0360(19) Uani 1 1 d . . . . .
H57 H 0.270698 0.509928 1.171228 0.043 Uiso 1 1 calc R U . . .
C58 C 0.4187(6) 0.5136(4) 1.1326(3) 0.0341(19) Uani 1 1 d . . . . .
H58 H 0.441351 0.471559 1.146756 0.041 Uiso 1 1 calc R U . . .
C59 C 0.4869(6) 0.5511(3) 1.0971(2) 0.0284(17) Uani 1 1 d . . . . .
H59 H 0.555242 0.534256 1.086076 0.034 Uiso 1 1 calc R U . . .
C60 C 0.4551(5) 0.6133(3) 1.0777(2) 0.0202(15) Uani 1 1 d . . . . .
H60 H 0.503273 0.639750 1.053976 0.024 Uiso 1 1 calc R U . . .
C61 C 0.3897(6) 0.7853(3) 1.1224(2) 0.0167(14) Uani 1 1 d . . . . .
C62 C 0.4993(6) 0.7741(4) 1.1434(2) 0.0264(16) Uani 1 1 d . . . . .
H62 H 0.535778 0.736372 1.130640 0.032 Uiso 1 1 calc R U . . .
C63 C 0.5543(6) 0.8187(3) 1.1832(2) 0.0281(17) Uani 1 1 d . . . . .
H63 H 0.628644 0.811139 1.198166 0.034 Uiso 1 1 calc R U . . .
C64 C 0.5024(6) 0.8739(3) 1.2012(2) 0.0299(17) Uani 1 1 d . . . . .
H64 H 0.541284 0.904782 1.228172 0.036 Uiso 1 1 calc R U . . .
C65 C 0.3948(6) 0.8844(3) 1.1803(2) 0.0265(17) Uani 1 1 d . . . . .
H65 H 0.358926 0.922357 1.193254 0.032 Uiso 1 1 calc R U . . .
C66 C 0.3366(6) 0.8402(3) 1.1402(2) 0.0204(15) Uani 1 1 d . . . . .
H66 H 0.261991 0.847985 1.125529 0.024 Uiso 1 1 calc R U . . .
C67 C 0.2786(6) 0.5994(4) 0.8266(3) 0.0376(19) Uani 1 1 d . . . . .
H67A H 0.260160 0.637875 0.803696 0.045 Uiso 1 1 calc R U . . .
H67B H 0.216282 0.590187 0.851417 0.045 Uiso 1 1 calc R U . . .
C68 C 0.2840(7) 0.5322(3) 0.7950(2) 0.0362(19) Uani 1 1 d . . . . .
H68A H 0.348520 0.541228 0.771792 0.054 Uiso 1 1 calc R U . . .
H68B H 0.209114 0.518250 0.774647 0.054 Uiso 1 1 calc R U . . .
H68C H 0.297855 0.493711 0.818161 0.054 Uiso 1 1 calc R U . . .
C69 C 0.6333(6) 0.7024(4) 0.8760(3) 0.040(2) Uani 1 1 d . . . . .
H69A H 0.619514 0.751501 0.868469 0.048 Uiso 1 1 calc R U . . .
H69B H 0.622733 0.673888 0.843367 0.048 Uiso 1 1 calc R U . . .
C70 C 0.7532(7) 0.7036(5) 0.8998(3) 0.061(3) Uani 1 1 d . . . . .
H70A H 0.761260 0.656073 0.912398 0.092 Uiso 1 1 calc R U . . .
H70B H 0.767149 0.738299 0.928676 0.092 Uiso 1 1 calc R U . . .
H70C H 0.811081 0.717034 0.874047 0.092 Uiso 1 1 calc R U . . .
C71 C 0.6104(7) 0.9080(4) 0.9236(2) 0.0355(19) Uani 1 1 d . . . . .
H71A H 0.533001 0.889313 0.905725 0.043 Uiso 1 1 calc R U . . .
H71B H 0.660003 0.869758 0.923537 0.043 Uiso 1 1 calc R U . . .
C72 C 0.6689(6) 0.9714(4) 0.8961(2) 0.0366(19) Uani 1 1 d . . . . .
H72A H 0.687564 0.956276 0.861643 0.055 Uiso 1 1 calc R U . . .
H72B H 0.741792 0.992382 0.915719 0.055 Uiso 1 1 calc R U . . .
H72C H 0.615515 1.006827 0.892784 0.055 Uiso 1 1 calc R U . . .
C73 C 0.6798(6) 0.9421(4) 1.0857(2) 0.0282(17) Uani 1 1 d . . . . .
H73A H 0.728449 0.957602 1.056545 0.034 Uiso 1 1 calc R U . . .
H73B H 0.711609 0.902024 1.102481 0.034 Uiso 1 1 calc R U . . .
C74 C 0.6832(6) 1.0031(3) 1.1240(2) 0.0284(17) Uani 1 1 d . . . . .
H74A H 0.764345 1.017920 1.138237 0.043 Uiso 1 1 calc R U . . .
H74B H 0.632228 0.987777 1.151913 0.043 Uiso 1 1 calc R U . . .
H74C H 0.655138 1.043314 1.106566 0.043 Uiso 1 1 calc R U . . .
C81 C 0.3185(5) 0.1687(3) 0.3606(2) 0.0172(14) Uani 1 1 d . . . . .
C82 C 0.3358(5) 0.0984(3) 0.3713(2) 0.0174(15) Uani 1 1 d . . . . .
H82 H 0.369506 0.072739 0.345855 0.021 Uiso 1 1 calc R U . . .
C83 C 0.3069(5) 0.0647(3) 0.4164(2) 0.0237(16) Uani 1 1 d . . . . .
H83 H 0.318208 0.016545 0.420610 0.028 Uiso 1 1 calc R U . . .
C84 C 0.2610(6) 0.1006(4) 0.4560(2) 0.0262(17) Uani 1 1 d . . . . .
H84 H 0.242354 0.078209 0.487513 0.031 Uiso 1 1 calc R U . . .
C85 C 0.2438(5) 0.1706(3) 0.4474(2) 0.0232(16) Uani 1 1 d . . . . .
H85 H 0.214224 0.196911 0.473807 0.028 Uiso 1 1 calc R U . . .
C86 C 0.2691(5) 0.2021(3) 0.4011(2) 0.0212(16) Uani 1 1 d . . . . .
H86 H 0.252223 0.249090 0.396181 0.025 Uiso 1 1 calc R U . . .
C87 C 0.3567(5) 0.2911(3) 0.3066(2) 0.0178(15) Uani 1 1 d . . . . .
C88 C 0.4281(6) 0.3309(3) 0.3459(2) 0.0260(17) Uani 1 1 d . . . . .
H88 H 0.456339 0.305510 0.374005 0.031 Uiso 1 1 calc R U . . .
C89 C 0.4604(6) 0.4040(4) 0.3470(3) 0.0342(18) Uani 1 1 d . . . . .
H89 H 0.510221 0.427267 0.374686 0.041 Uiso 1 1 calc R U . . .
C90 C 0.4190(6) 0.4436(4) 0.3066(3) 0.0359(19) Uani 1 1 d . . . . .
H90 H 0.440379 0.493992 0.306015 0.043 Uiso 1 1 calc R U . . .
C91 C 0.3461(7) 0.4065(4) 0.2679(3) 0.037(2) Uani 1 1 d . . . . .
H91 H 0.315300 0.432058 0.240501 0.044 Uiso 1 1 calc R U . . .
C92 C 0.3168(6) 0.3337(3) 0.2681(2) 0.0226(16) Uani 1 1 d . . . . .
H92 H 0.266506 0.310848 0.240317 0.027 Uiso 1 1 calc R U . . .
C93 C 0.2151(6) 0.1765(3) 0.2662(2) 0.0182(15) Uani 1 1 d . . . . .
C94 C 0.1037(6) 0.1637(3) 0.2862(2) 0.0239(16) Uani 1 1 d . . . . .
H94 H 0.098380 0.167222 0.322453 0.029 Uiso 1 1 calc R U . . .
C95 C 0.0006(6) 0.1461(3) 0.2549(3) 0.0282(17) Uani 1 1 d . . . . .
H95 H -0.073372 0.138820 0.270082 0.034 Uiso 1 1 calc R U . . .
C96 C 0.0041(6) 0.1392(3) 0.2024(3) 0.0277(17) Uani 1 1 d . . . . .
H96 H -0.066651 0.126675 0.181161 0.033 Uiso 1 1 calc R U . . .
C97 C 0.1107(6) 0.1505(3) 0.1812(3) 0.0285(17) Uani 1 1 d . . . . .
H97 H 0.114097 0.146267 0.144883 0.034 Uiso 1 1 calc R U . . .
C98 C 0.2158(6) 0.1683(3) 0.2124(2) 0.0265(17) Uani 1 1 d . . . . .
H98 H 0.289125 0.174972 0.196687 0.032 Uiso 1 1 calc R U . . .
C99 C 0.4523(6) 0.1785(3) 0.2768(2) 0.0163(14) Uani 1 1 d . . . . .
C100 C 0.4457(6) 0.1094(3) 0.2556(2) 0.0238(16) Uani 1 1 d . . . . .
H100 H 0.374294 0.076861 0.256742 0.029 Uiso 1 1 calc R U . . .
C101 C 0.5407(6) 0.0875(4) 0.2329(3) 0.0324(18) Uani 1 1 d . . . . .
H101 H 0.532275 0.040899 0.217874 0.039 Uiso 1 1 calc R U . . .
C102 C 0.6455(6) 0.1315(4) 0.2319(2) 0.0278(17) Uani 1 1 d . . . . .
H102 H 0.710750 0.114830 0.217625 0.033 Uiso 1 1 calc R U . . .
C103 C 0.6577(5) 0.2015(3) 0.2520(2) 0.0231(15) Uani 1 1 d . . . . .
H103 H 0.729372 0.233651 0.250362 0.028 Uiso 1 1 calc R U . . .
C104 C 0.5602(6) 0.2220(4) 0.2745(2) 0.0239(16) Uani 1 1 d . . . . .
H104 H 0.568489 0.268885 0.289108 0.029 Uiso 1 1 calc R U . . .
C111 C 0.0925(5) 0.2059(3) 0.8133(2) 0.0214(16) Uani 1 1 d . . . . .
C112 C 0.0299(6) 0.1725(3) 0.8536(2) 0.0256(16) Uani 1 1 d . . . . .
H112 H 0.004299 0.202178 0.879016 0.031 Uiso 1 1 calc R U . . .
C113 C 0.0033(6) 0.0997(4) 0.8584(3) 0.0336(18) Uani 1 1 d . . . . .
H113 H -0.039689 0.080597 0.886449 0.040 Uiso 1 1 calc R U . . .
C114 C 0.0396(6) 0.0543(4) 0.8222(3) 0.037(2) Uani 1 1 d . . . . .
H114 H 0.021301 0.004022 0.824890 0.044 Uiso 1 1 calc R U . . .
C115 C 0.1022(7) 0.0836(4) 0.7826(3) 0.038(2) Uani 1 1 d . . . . .
H115 H 0.129206 0.053394 0.757948 0.045 Uiso 1 1 calc R U . . .
C116 C 0.1271(6) 0.1582(3) 0.7781(2) 0.0272(17) Uani 1 1 d . . . . .
H116 H 0.169290 0.176843 0.749695 0.033 Uiso 1 1 calc R U . . .
C117 C 0.2193(6) 0.3173(3) 0.7703(2) 0.0221(16) Uani 1 1 d . . . . .
C118 C 0.2058(7) 0.3089(4) 0.7164(3) 0.040(2) Uani 1 1 d . . . . .
H118 H 0.129657 0.291572 0.700748 0.048 Uiso 1 1 calc R U . . .
C119 C 0.2997(7) 0.3250(4) 0.6852(3) 0.044(2) Uani 1 1 d . . . . .
H119 H 0.286172 0.319287 0.648871 0.053 Uiso 1 1 calc R U . . .
C120 C 0.4126(6) 0.3492(4) 0.7061(3) 0.0324(18) Uani 1 1 d . . . . .
H120 H 0.476801 0.358428 0.684528 0.039 Uiso 1 1 calc R U . . .
C121 C 0.4303(6) 0.3598(3) 0.7593(3) 0.0315(18) Uani 1 1 d . . . . .
H121 H 0.506565 0.377486 0.774658 0.038 Uiso 1 1 calc R U . . .
C122 C 0.3339(6) 0.3439(3) 0.7896(2) 0.0233(16) Uani 1 1 d . . . . .
H122 H 0.347189 0.351750 0.825857 0.028 Uiso 1 1 calc R U . . .
C123 C 0.1417(5) 0.3332(3) 0.8642(2) 0.0164(14) Uani 1 1 d . . . . .
C124 C 0.2075(5) 0.3048(3) 0.9042(2) 0.0216(16) Uani 1 1 d . . . . .
H124 H 0.227610 0.258589 0.899072 0.026 Uiso 1 1 calc R U . . .
C125 C 0.2444(6) 0.3410(3) 0.9507(2) 0.0242(16) Uani 1 1 d . . . . .
H125 H 0.287585 0.319115 0.976509 0.029 Uiso 1 1 calc R U . . .
C126 C 0.2183(6) 0.4090(3) 0.9595(2) 0.0276(17) Uani 1 1 d . . . . .
H126 H 0.245043 0.434869 0.990661 0.033 Uiso 1 1 calc R U . . .
C127 C 0.1526(6) 0.4377(3) 0.9217(2) 0.0265(17) Uani 1 1 d . . . . .
H127 H 0.131821 0.483609 0.927412 0.032 Uiso 1 1 calc R U . . .
C128 C 0.1163(6) 0.4016(3) 0.8758(2) 0.0240(16) Uani 1 1 d . . . . .
H128 H 0.071890 0.423913 0.850689 0.029 Uiso 1 1 calc R U . . .
C129 C -0.0125(6) 0.3158(3) 0.7811(2) 0.0235(16) Uani 1 1 d . . . . .
C130 C -0.0118(6) 0.3812(4) 0.7571(3) 0.038(2) Uani 1 1 d . . . . .
H130 H 0.061387 0.411828 0.754914 0.046 Uiso 1 1 calc R U . . .
C131 C -0.1155(7) 0.4036(4) 0.7360(3) 0.043(2) Uani 1 1 d . . . . .
H131 H -0.110789 0.448101 0.719502 0.051 Uiso 1 1 calc R U . . .
C132 C -0.2217(7) 0.3622(4) 0.7391(3) 0.043(2) Uani 1 1 d . . . . .
H132 H -0.291789 0.377900 0.725785 0.052 Uiso 1 1 calc R U . . .
C133 C -0.2265(6) 0.2967(3) 0.7619(2) 0.0260(17) Uani 1 1 d . . . . .
H133 H -0.300333 0.266637 0.763450 0.031 Uiso 1 1 calc R U . . .
C134 C -0.1246(6) 0.2742(3) 0.7825(2) 0.0250(16) Uani 1 1 d . . . . .
H134 H -0.130882 0.229016 0.798100 0.030 Uiso 1 1 calc R U . . .
B1 B 0.3356(7) 0.2041(4) 0.3035(3) 0.0189(17) Uani 1 1 d . . . . .
B2 B 0.1093(7) 0.2933(4) 0.8066(3) 0.0219(18) Uani 1 1 d . . . . .
O1 O 1.0891(4) 0.4312(2) 0.52734(16) 0.0274(11) Uani 1 1 d . . . . .
O2 O 1.0297(4) 0.4217(2) 0.43647(15) 0.0239(11) Uani 1 1 d . . . . .
O3 O 1.0339(4) 0.1499(2) 0.61634(15) 0.0226(11) Uani 1 1 d . . . . .
O4 O 0.8312(4) 0.1132(2) 0.63619(15) 0.0243(11) Uani 1 1 d . . . . .
O5 O 0.3903(4) 0.6198(2) 0.85327(16) 0.0373(13) Uani 1 1 d . . . . .
O6 O 0.5523(4) 0.6709(2) 0.91250(17) 0.0336(13) Uani 1 1 d . . . . .
O7 O 0.5942(4) 0.9290(2) 0.97608(15) 0.0222(11) Uani 1 1 d . . . . .
O8 O 0.5570(4) 0.9196(2) 1.06712(15) 0.0181(10) Uani 1 1 d . . . . .
P1 P 0.78971(14) 0.22368(9) 0.42512(6) 0.0149(4) Uani 1 1 d . . . . .
P2 P 0.64631(14) 0.22342(9) 0.52273(6) 0.0146(4) Uani 1 1 d . . . . .
P3 P 1.00516(16) 0.38047(9) 0.48749(6) 0.0185(4) Uani 1 1 d . . . . .
P4 P 0.90527(15) 0.16224(9) 0.59851(6) 0.0187(4) Uani 1 1 d . . . . .
P5 P 0.14444(14) 0.72637(8) 0.97433(6) 0.0128(4) Uani 1 1 d . . . . .
P6 P 0.31711(14) 0.72358(8) 1.07091(6) 0.0134(4) Uani 1 1 d . . . . .
P7 P 0.41239(16) 0.66890(9) 0.90272(6) 0.0235(4) Uani 1 1 d . . . . .
P8 P 0.52004(15) 0.87840(8) 1.01439(6) 0.0153(4) Uani 1 1 d . . . . .
S1 S 1.03787(14) 0.28052(8) 0.48809(6) 0.0179(4) Uani 1 1 d . . . . .
S2 S 0.83274(15) 0.36893(8) 0.49918(6) 0.0180(4) Uani 1 1 d . . . . .
S3 S 0.85474(15) 0.13056(8) 0.52559(6) 0.0182(4) Uani 1 1 d . . . . .
S4 S 0.88646(14) 0.26543(8) 0.59921(6) 0.0179(4) Uani 1 1 d . . . . .
S5 S 0.34187(15) 0.62928(8) 0.96612(6) 0.0199(4) Uani 1 1 d . . . . .
S6 S 0.36277(14) 0.76472(9) 0.89785(6) 0.0195(4) Uani 1 1 d . . . . .
S7 S 0.54797(14) 0.77774(8) 1.00884(6) 0.0163(4) Uani 1 1 d . . . . .
S8 S 0.34493(14) 0.86949(8) 1.00269(6) 0.0152(4) Uani 1 1 d . . . . .
Co1 Co 0.83894(7) 0.24839(4) 0.50950(3) 0.0131(2) Uani 1 1 d . . . . .
Co2 Co 0.34155(7) 0.74860(4) 0.98736(3) 0.0115(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.518(8) . ?
C1 P2 1.838(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 P1 1.844(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.382(8) . ?
C3 C8 1.391(8) . ?
C3 P1 1.838(6) . ?
C4 C5 1.384(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.369(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.368(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(8) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.385(8) . ?
C9 C10 1.394(8) . ?
C9 P1 1.829(6) . ?
C10 C11 1.362(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(8) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.390(8) . ?
C15 C16 1.396(8) . ?
C15 P2 1.831(6) . ?
C16 C17 1.382(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.372(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.385(9) . ?
C21 C26 1.390(8) . ?
C21 P2 1.828(6) . ?
C22 C23 1.387(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.349(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.372(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.472(8) . ?
C27 O2 1.485(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O1 1.442(8) . ?
C29 C30 1.459(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 O3 1.471(7) . ?
C31 C32 1.495(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 O4 1.483(6) . ?
C33 C34 1.506(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C41 C42 1.512(8) . ?
C41 P6 1.834(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 P5 1.823(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.381(8) . ?
C43 C48 1.402(7) . ?
C43 P5 1.823(6) . ?
C44 C45 1.400(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.373(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.377(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.409(8) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.393(8) . ?
C49 C54 1.402(8) . ?
C49 P5 1.833(5) . ?
C50 C51 1.391(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.374(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.383(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.396(7) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.385(8) . ?
C55 C60 1.404(8) . ?
C55 P6 1.827(6) . ?
C56 C57 1.396(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.370(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.382(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.383(8) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.374(7) . ?
C61 C62 1.390(8) . ?
C61 P6 1.835(6) . ?
C62 C63 1.382(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.372(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.365(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.396(8) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 O5 1.417(8) . ?
C67 C68 1.515(8) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 O6 1.441(8) . ?
C69 C70 1.472(10) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 O7 1.445(7) . ?
C71 C72 1.499(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 O8 1.460(7) . ?
C73 C74 1.507(8) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C81 C82 1.408(8) . ?
C81 C86 1.413(8) . ?
C81 B1 1.648(9) . ?
C82 C83 1.378(8) . ?
C82 H82 0.9500 . ?
C83 C84 1.398(8) . ?
C83 H83 0.9500 . ?
C84 C85 1.392(8) . ?
C84 H84 0.9500 . ?
C85 C86 1.379(8) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C92 1.398(8) . ?
C87 C88 1.403(8) . ?
C87 B1 1.630(9) . ?
C88 C89 1.380(9) . ?
C88 H88 0.9500 . ?
C89 C90 1.402(9) . ?
C89 H89 0.9500 . ?
C90 C91 1.379(9) . ?
C90 H90 0.9500 . ?
C91 C92 1.372(8) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C93 C94 1.397(9) . ?
C93 C98 1.405(8) . ?
C93 B1 1.652(9) . ?
C94 C95 1.389(9) . ?
C94 H94 0.9500 . ?
C95 C96 1.372(8) . ?
C95 H95 0.9500 . ?
C96 C97 1.361(9) . ?
C96 H96 0.9500 . ?
C97 C98 1.406(9) . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C99 C104 1.384(9) . ?
C99 C100 1.403(8) . ?
C99 B1 1.679(9) . ?
C100 C101 1.386(8) . ?
C100 H100 0.9500 . ?
C101 C102 1.357(9) . ?
C101 H101 0.9500 . ?
C102 C103 1.402(8) . ?
C102 H102 0.9500 . ?
C103 C104 1.399(8) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C111 C116 1.394(8) . ?
C111 C112 1.407(9) . ?
C111 B2 1.654(9) . ?
C112 C113 1.378(9) . ?
C112 H112 0.9500 . ?
C113 C114 1.391(9) . ?
C113 H113 0.9500 . ?
C114 C115 1.366(10) . ?
C114 H114 0.9500 . ?
C115 C116 1.409(9) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 C122 1.396(9) . ?
C117 C118 1.401(9) . ?
C117 B2 1.635(10) . ?
C118 C119 1.388(10) . ?
C118 H118 0.9500 . ?
C119 C120 1.382(10) . ?
C119 H119 0.9500 . ?
C120 C121 1.391(9) . ?
C120 H120 0.9500 . ?
C121 C122 1.396(9) . ?
C121 H121 0.9500 . ?
C122 H122 0.9500 . ?
C123 C128 1.405(8) . ?
C123 C124 1.411(8) . ?
C123 B2 1.663(9) . ?
C124 C125 1.388(8) . ?
C124 H124 0.9500 . ?
C125 C126 1.388(8) . ?
C125 H125 0.9500 . ?
C126 C127 1.373(8) . ?
C126 H126 0.9500 . ?
C127 C128 1.374(8) . ?
C127 H127 0.9500 . ?
C128 H128 0.9500 . ?
C129 C130 1.398(9) . ?
C129 C134 1.406(9) . ?
C129 B2 1.632(9) . ?
C130 C131 1.409(9) . ?
C130 H130 0.9500 . ?
C131 C132 1.352(10) . ?
C131 H131 0.9500 . ?
C132 C133 1.381(9) . ?
C132 H132 0.9500 . ?
C133 C134 1.387(8) . ?
C133 H133 0.9500 . ?
C134 H134 0.9500 . ?
O1 P3 1.578(4) . ?
O2 P3 1.569(4) . ?
O3 P4 1.576(4) . ?
O4 P4 1.560(4) . ?
O5 P7 1.559(4) . ?
O6 P7 1.607(5) . ?
O7 P8 1.588(4) . ?
O8 P8 1.568(4) . ?
P1 Co1 2.2533(17) . ?
P2 Co1 2.2393(18) . ?
P3 S1 1.990(2) . ?
P3 S2 2.002(2) . ?
P4 S3 2.002(2) . ?
P4 S4 2.004(2) . ?
P5 Co2 2.2428(18) . ?
P6 Co2 2.2537(17) . ?
P7 S5 1.987(2) . ?
P7 S6 1.992(2) . ?
P8 S7 1.990(2) . ?
P8 S8 1.997(2) . ?
S1 Co1 2.3748(19) . ?
S2 Co1 2.3197(16) . ?
S3 Co1 2.3148(16) . ?
S4 Co1 2.3663(17) . ?
S5 Co2 2.3227(17) . ?
S6 Co2 2.3724(17) . ?
S7 Co2 2.3809(18) . ?
S8 Co2 2.3164(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
C2 C1 P2 106.7(4) . . ?
C2 C1 H1A 110.4 . . ?
P2 C1 H1A 110.4 . . ?
C2 C1 H1B 110.4 . . ?
P2 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
C1 C2 P1 107.8(4) . . ?
C1 C2 H2A 110.1 . . ?
P1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
P1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.5 . . ?
C4 C3 C8 119.4(5) . . ?
C4 C3 P1 121.3(4) . . ?
C8 C3 P1 119.0(5) . . ?
C3 C4 C5 120.0(6) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.3(6) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C7 C6 C5 120.4(6) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 120.1(6) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C3 119.7(6) . . ?
C7 C8 H8 120.1 . . ?
C3 C8 H8 120.1 . . ?
C14 C9 C10 118.9(6) . . ?
C14 C9 P1 119.8(5) . . ?
C10 C9 P1 121.3(5) . . ?
C11 C10 C9 120.3(6) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 121.0(6) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 119.5(6) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 119.1(6) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C9 121.0(6) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
C20 C15 C16 119.5(6) . . ?
C20 C15 P2 119.3(5) . . ?
C16 C15 P2 121.2(5) . . ?
C17 C16 C15 120.9(7) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 119.0(7) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C19 C18 C17 121.0(7) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.2(7) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 119.3(6) . . ?
C15 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C22 C21 C26 118.8(6) . . ?
C22 C21 P2 120.9(5) . . ?
C26 C21 P2 120.3(5) . . ?
C21 C22 C23 119.4(6) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 121.7(7) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 119.1(7) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 120.5(7) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C21 120.4(7) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C28 C27 O2 106.3(5) . . ?
C28 C27 H27A 110.5 . . ?
O2 C27 H27A 110.5 . . ?
C28 C27 H27B 110.5 . . ?
O2 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C29 C30 109.5(6) . . ?
O1 C29 H29A 109.8 . . ?
C30 C29 H29A 109.8 . . ?
O1 C29 H29B 109.8 . . ?
C30 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O3 C31 C32 108.5(5) . . ?
O3 C31 H31A 110.0 . . ?
C32 C31 H31A 110.0 . . ?
O3 C31 H31B 110.0 . . ?
C32 C31 H31B 110.0 . . ?
H31A C31 H31B 108.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O4 C33 C34 107.0(5) . . ?
O4 C33 H33A 110.3 . . ?
C34 C33 H33A 110.3 . . ?
O4 C33 H33B 110.3 . . ?
C34 C33 H33B 110.3 . . ?
H33A C33 H33B 108.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C42 C41 P6 107.3(4) . . ?
C42 C41 H41A 110.2 . . ?
P6 C41 H41A 110.2 . . ?
C42 C41 H41B 110.2 . . ?
P6 C41 H41B 110.2 . . ?
H41A C41 H41B 108.5 . . ?
C41 C42 P5 106.8(4) . . ?
C41 C42 H42A 110.4 . . ?
P5 C42 H42A 110.4 . . ?
C41 C42 H42B 110.4 . . ?
P5 C42 H42B 110.4 . . ?
H42A C42 H42B 108.6 . . ?
C44 C43 C48 119.9(6) . . ?
C44 C43 P5 121.3(5) . . ?
C48 C43 P5 118.7(5) . . ?
C43 C44 C45 120.3(6) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C46 C45 C44 119.7(6) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C46 C47 121.2(6) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C46 C47 C48 119.6(6) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C43 C48 C47 119.3(6) . . ?
C43 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C50 C49 C54 119.7(5) . . ?
C50 C49 P5 120.3(4) . . ?
C54 C49 P5 119.9(4) . . ?
C51 C50 C49 119.4(6) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C52 C51 C50 121.0(6) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C51 C52 C53 120.0(6) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C54 120.1(6) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C53 C54 C49 119.6(6) . . ?
C53 C54 H54 120.2 . . ?
C49 C54 H54 120.2 . . ?
C56 C55 C60 118.5(5) . . ?
C56 C55 P6 120.3(5) . . ?
C60 C55 P6 120.8(5) . . ?
C55 C56 C57 120.1(6) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C58 C57 C56 120.5(7) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C57 C58 C59 120.3(6) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 H58 119.9 . . ?
C58 C59 C60 119.6(6) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 H59 120.2 . . ?
C59 C60 C55 120.9(6) . . ?
C59 C60 H60 119.6 . . ?
C55 C60 H60 119.6 . . ?
C66 C61 C62 121.0(6) . . ?
C66 C61 P6 121.0(5) . . ?
C62 C61 P6 118.0(5) . . ?
C63 C62 C61 119.1(6) . . ?
C63 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C64 C63 C62 120.5(6) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C65 C64 C63 120.0(6) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 121.0(6) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 H65 119.5 . . ?
C61 C66 C65 118.4(6) . . ?
C61 C66 H66 120.8 . . ?
C65 C66 H66 120.8 . . ?
O5 C67 C68 107.7(5) . . ?
O5 C67 H67A 110.2 . . ?
C68 C67 H67A 110.2 . . ?
O5 C67 H67B 110.2 . . ?
C68 C67 H67B 110.2 . . ?
H67A C67 H67B 108.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O6 C69 C70 107.0(6) . . ?
O6 C69 H69A 110.3 . . ?
C70 C69 H69A 110.3 . . ?
O6 C69 H69B 110.3 . . ?
C70 C69 H69B 110.3 . . ?
H69A C69 H69B 108.6 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O7 C71 C72 109.2(5) . . ?
O7 C71 H71A 109.8 . . ?
C72 C71 H71A 109.8 . . ?
O7 C71 H71B 109.8 . . ?
C72 C71 H71B 109.8 . . ?
H71A C71 H71B 108.3 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O8 C73 C74 107.8(5) . . ?
O8 C73 H73A 110.2 . . ?
C74 C73 H73A 110.2 . . ?
O8 C73 H73B 110.2 . . ?
C74 C73 H73B 110.2 . . ?
H73A C73 H73B 108.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C82 C81 C86 113.3(5) . . ?
C82 C81 B1 123.3(5) . . ?
C86 C81 B1 122.9(5) . . ?
C83 C82 C81 124.0(5) . . ?
C83 C82 H82 118.0 . . ?
C81 C82 H82 118.0 . . ?
C82 C83 C84 120.6(6) . . ?
C82 C83 H83 119.7 . . ?
C84 C83 H83 119.7 . . ?
C85 C84 C83 117.4(6) . . ?
C85 C84 H84 121.3 . . ?
C83 C84 H84 121.3 . . ?
C86 C85 C84 120.7(6) . . ?
C86 C85 H85 119.6 . . ?
C84 C85 H85 119.6 . . ?
C85 C86 C81 123.8(6) . . ?
C85 C86 H86 118.1 . . ?
C81 C86 H86 118.1 . . ?
C92 C87 C88 112.8(6) . . ?
C92 C87 B1 124.0(6) . . ?
C88 C87 B1 122.9(5) . . ?
C89 C88 C87 125.1(6) . . ?
C89 C88 H88 117.4 . . ?
C87 C88 H88 117.4 . . ?
C88 C89 C90 119.3(6) . . ?
C88 C89 H89 120.4 . . ?
C90 C89 H89 120.4 . . ?
C91 C90 C89 117.3(6) . . ?
C91 C90 H90 121.4 . . ?
C89 C90 H90 121.4 . . ?
C92 C91 C90 121.7(6) . . ?
C92 C91 H91 119.2 . . ?
C90 C91 H91 119.2 . . ?
C91 C92 C87 123.8(6) . . ?
C91 C92 H92 118.1 . . ?
C87 C92 H92 118.1 . . ?
C94 C93 C98 115.3(6) . . ?
C94 C93 B1 121.7(6) . . ?
C98 C93 B1 122.9(6) . . ?
C95 C94 C93 122.4(6) . . ?
C95 C94 H94 118.8 . . ?
C93 C94 H94 118.8 . . ?
C96 C95 C94 120.9(7) . . ?
C96 C95 H95 119.6 . . ?
C94 C95 H95 119.6 . . ?
C97 C96 C95 118.8(6) . . ?
C97 C96 H96 120.6 . . ?
C95 C96 H96 120.6 . . ?
C96 C97 C98 121.0(6) . . ?
C96 C97 H97 119.5 . . ?
C98 C97 H97 119.5 . . ?
C93 C98 C97 121.6(7) . . ?
C93 C98 H98 119.2 . . ?
C97 C98 H98 119.2 . . ?
C104 C99 C100 115.5(6) . . ?
C104 C99 B1 123.7(5) . . ?
C100 C99 B1 120.8(6) . . ?
C101 C100 C99 121.7(6) . . ?
C101 C100 H100 119.2 . . ?
C99 C100 H100 119.2 . . ?
C102 C101 C100 121.1(6) . . ?
C102 C101 H101 119.4 . . ?
C100 C101 H101 119.4 . . ?
C101 C102 C103 120.1(6) . . ?
C101 C102 H102 120.0 . . ?
C103 C102 H102 120.0 . . ?
C104 C103 C102 117.4(6) . . ?
C104 C103 H103 121.3 . . ?
C102 C103 H103 121.3 . . ?
C99 C104 C103 124.2(6) . . ?
C99 C104 H104 117.9 . . ?
C103 C104 H104 117.9 . . ?
C116 C111 C112 113.7(6) . . ?
C116 C111 B2 124.4(6) . . ?
C112 C111 B2 121.6(5) . . ?
C113 C112 C111 124.3(6) . . ?
C113 C112 H112 117.9 . . ?
C111 C112 H112 117.9 . . ?
C112 C113 C114 119.8(7) . . ?
C112 C113 H113 120.1 . . ?
C114 C113 H113 120.1 . . ?
C115 C114 C113 118.6(6) . . ?
C115 C114 H114 120.7 . . ?
C113 C114 H114 120.7 . . ?
C114 C115 C116 120.6(6) . . ?
C114 C115 H115 119.7 . . ?
C116 C115 H115 119.7 . . ?
C111 C116 C115 123.0(7) . . ?
C111 C116 H116 118.5 . . ?
C115 C116 H116 118.5 . . ?
C122 C117 C118 114.6(6) . . ?
C122 C117 B2 123.8(6) . . ?
C118 C117 B2 121.5(6) . . ?
C119 C118 C117 122.3(7) . . ?
C119 C118 H118 118.9 . . ?
C117 C118 H118 118.9 . . ?
C120 C119 C118 121.3(7) . . ?
C120 C119 H119 119.4 . . ?
C118 C119 H119 119.4 . . ?
C119 C120 C121 118.7(7) . . ?
C119 C120 H120 120.6 . . ?
C121 C120 H120 120.6 . . ?
C120 C121 C122 118.7(7) . . ?
C120 C121 H121 120.6 . . ?
C122 C121 H121 120.6 . . ?
C117 C122 C121 124.4(6) . . ?
C117 C122 H122 117.8 . . ?
C121 C122 H122 117.8 . . ?
C128 C123 C124 113.8(6) . . ?
C128 C123 B2 122.8(5) . . ?
C124 C123 B2 123.1(5) . . ?
C125 C124 C123 123.3(6) . . ?
C125 C124 H124 118.4 . . ?
C123 C124 H124 118.4 . . ?
C126 C125 C124 120.2(6) . . ?
C126 C125 H125 119.9 . . ?
C124 C125 H125 119.9 . . ?
C127 C126 C125 118.0(6) . . ?
C127 C126 H126 121.0 . . ?
C125 C126 H126 121.0 . . ?
C126 C127 C128 121.5(6) . . ?
C126 C127 H127 119.3 . . ?
C128 C127 H127 119.3 . . ?
C127 C128 C123 123.2(6) . . ?
C127 C128 H128 118.4 . . ?
C123 C128 H128 118.4 . . ?
C130 C129 C134 114.7(6) . . ?
C130 C129 B2 120.8(6) . . ?
C134 C129 B2 124.5(6) . . ?
C129 C130 C131 122.5(7) . . ?
C129 C130 H130 118.8 . . ?
C131 C130 H130 118.8 . . ?
C132 C131 C130 120.6(7) . . ?
C132 C131 H131 119.7 . . ?
C130 C131 H131 119.7 . . ?
C131 C132 C133 118.9(7) . . ?
C131 C132 H132 120.5 . . ?
C133 C132 H132 120.5 . . ?
C132 C133 C134 120.8(7) . . ?
C132 C133 H133 119.6 . . ?
C134 C133 H133 119.6 . . ?
C133 C134 C129 122.5(6) . . ?
C133 C134 H134 118.7 . . ?
C129 C134 H134 118.7 . . ?
C87 B1 C81 112.4(5) . . ?
C87 B1 C93 108.5(5) . . ?
C81 B1 C93 108.4(5) . . ?
C87 B1 C99 107.8(5) . . ?
C81 B1 C99 110.4(5) . . ?
C93 B1 C99 109.4(5) . . ?
C129 B2 C117 110.9(5) . . ?
C129 B2 C111 109.9(6) . . ?
C117 B2 C111 108.9(5) . . ?
C129 B2 C123 109.6(5) . . ?
C117 B2 C123 108.5(6) . . ?
C111 B2 C123 109.0(5) . . ?
C29 O1 P3 122.3(4) . . ?
C27 O2 P3 120.8(4) . . ?
C31 O3 P4 120.6(4) . . ?
C33 O4 P4 120.0(4) . . ?
C67 O5 P7 124.4(4) . . ?
C69 O6 P7 121.2(4) . . ?
C71 O7 P8 123.1(4) . . ?
C73 O8 P8 123.2(4) . . ?
C9 P1 C3 101.7(3) . . ?
C9 P1 C2 104.2(3) . . ?
C3 P1 C2 106.1(3) . . ?
C9 P1 Co1 121.2(2) . . ?
C3 P1 Co1 117.04(18) . . ?
C2 P1 Co1 105.13(19) . . ?
C21 P2 C15 103.1(3) . . ?
C21 P2 C1 104.6(3) . . ?
C15 P2 C1 105.5(3) . . ?
C21 P2 Co1 122.16(19) . . ?
C15 P2 Co1 114.8(2) . . ?
C1 P2 Co1 105.3(2) . . ?
O2 P3 O1 100.2(2) . . ?
O2 P3 S1 116.15(17) . . ?
O1 P3 S1 112.71(18) . . ?
O2 P3 S2 109.64(18) . . ?
O1 P3 S2 115.84(19) . . ?
S1 P3 S2 102.90(10) . . ?
O4 P4 O3 100.7(2) . . ?
O4 P4 S3 109.55(18) . . ?
O3 P4 S3 114.26(17) . . ?
O4 P4 S4 116.90(18) . . ?
O3 P4 S4 113.10(19) . . ?
S3 P4 S4 102.85(9) . . ?
C42 P5 C43 106.2(3) . . ?
C42 P5 C49 104.7(3) . . ?
C43 P5 C49 101.7(2) . . ?
C42 P5 Co2 104.1(2) . . ?
C43 P5 Co2 121.56(19) . . ?
C49 P5 Co2 117.0(2) . . ?
C55 P6 C41 105.1(3) . . ?
C55 P6 C61 102.4(3) . . ?
C41 P6 C61 106.1(3) . . ?
C55 P6 Co2 116.7(2) . . ?
C41 P6 Co2 104.60(19) . . ?
C61 P6 Co2 120.6(2) . . ?
O5 P7 O6 99.2(2) . . ?
O5 P7 S5 116.5(2) . . ?
O6 P7 S5 105.72(18) . . ?
O5 P7 S6 116.96(19) . . ?
O6 P7 S6 114.3(2) . . ?
S5 P7 S6 103.95(9) . . ?
O8 P8 O7 100.9(2) . . ?
O8 P8 S7 117.56(17) . . ?
O7 P8 S7 112.68(17) . . ?
O8 P8 S8 108.01(17) . . ?
O7 P8 S8 115.29(18) . . ?
S7 P8 S8 102.91(10) . . ?
P3 S1 Co1 86.09(8) . . ?
P3 S2 Co1 87.34(7) . . ?
P4 S3 Co1 87.14(7) . . ?
P4 S4 Co1 85.70(7) . . ?
P7 S5 Co2 83.32(7) . . ?
P7 S6 Co2 81.92(7) . . ?
P8 S7 Co2 86.03(7) . . ?
P8 S8 Co2 87.64(7) . . ?
P2 Co1 P1 87.45(7) . . ?
P2 Co1 S3 88.72(7) . . ?
P1 Co1 S3 92.13(6) . . ?
P2 Co1 S2 93.19(6) . . ?
P1 Co1 S2 92.04(6) . . ?
S3 Co1 S2 175.49(7) . . ?
P2 Co1 S4 91.03(6) . . ?
P1 Co1 S4 175.84(7) . . ?
S3 Co1 S4 83.96(6) . . ?
S2 Co1 S4 91.91(6) . . ?
P2 Co1 S1 174.42(6) . . ?
P1 Co1 S1 88.30(6) . . ?
S3 Co1 S1 95.04(6) . . ?
S2 Co1 S1 83.36(6) . . ?
S4 Co1 S1 93.45(6) . . ?
P5 Co2 P6 87.52(6) . . ?
P5 Co2 S8 93.44(6) . . ?
P6 Co2 S8 92.34(6) . . ?
P5 Co2 S5 87.28(6) . . ?
P6 Co2 S5 91.67(6) . . ?
S8 Co2 S5 175.95(7) . . ?
P5 Co2 S6 91.04(6) . . ?
P6 Co2 S6 175.27(7) . . ?
S8 Co2 S6 92.24(6) . . ?
S5 Co2 S6 83.76(6) . . ?
P5 Co2 S7 174.48(6) . . ?
P6 Co2 S7 88.24(6) . . ?
S8 Co2 S7 83.20(6) . . ?
S5 Co2 S7 96.38(6) . . ?
S6 Co2 S7 93.46(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 C1 C2 P1 57.1(4) . . . . ?
C8 C3 C4 C5 1.0(9) . . . . ?
P1 C3 C4 C5 174.9(5) . . . . ?
C3 C4 C5 C6 -0.5(10) . . . . ?
C4 C5 C6 C7 -0.2(10) . . . . ?
C5 C6 C7 C8 0.4(10) . . . . ?
C6 C7 C8 C3 0.2(10) . . . . ?
C4 C3 C8 C7 -0.9(9) . . . . ?
P1 C3 C8 C7 -174.9(5) . . . . ?
C14 C9 C10 C11 3.8(9) . . . . ?
P1 C9 C10 C11 -175.4(5) . . . . ?
C9 C10 C11 C12 -4.0(11) . . . . ?
C10 C11 C12 C13 1.7(11) . . . . ?
C11 C12 C13 C14 0.9(10) . . . . ?
C12 C13 C14 C9 -1.0(10) . . . . ?
C10 C9 C14 C13 -1.2(9) . . . . ?
P1 C9 C14 C13 177.9(5) . . . . ?
C20 C15 C16 C17 0.7(11) . . . . ?
P2 C15 C16 C17 -179.8(6) . . . . ?
C15 C16 C17 C18 -0.8(13) . . . . ?
C16 C17 C18 C19 -1.0(14) . . . . ?
C17 C18 C19 C20 2.8(13) . . . . ?
C16 C15 C20 C19 1.1(10) . . . . ?
P2 C15 C20 C19 -178.3(5) . . . . ?
C18 C19 C20 C15 -2.9(11) . . . . ?
C26 C21 C22 C23 -0.2(9) . . . . ?
P2 C21 C22 C23 -178.6(5) . . . . ?
C21 C22 C23 C24 -0.5(10) . . . . ?
C22 C23 C24 C25 1.4(10) . . . . ?
C23 C24 C25 C26 -1.6(10) . . . . ?
C24 C25 C26 C21 1.0(10) . . . . ?
C22 C21 C26 C25 -0.1(9) . . . . ?
P2 C21 C26 C25 178.3(5) . . . . ?
P6 C41 C42 P5 -59.3(4) . . . . ?
C48 C43 C44 C45 1.3(9) . . . . ?
P5 C43 C44 C45 177.1(5) . . . . ?
C43 C44 C45 C46 0.1(9) . . . . ?
C44 C45 C46 C47 -1.1(10) . . . . ?
C45 C46 C47 C48 0.8(10) . . . . ?
C44 C43 C48 C47 -1.7(8) . . . . ?
P5 C43 C48 C47 -177.5(4) . . . . ?
C46 C47 C48 C43 0.7(9) . . . . ?
C54 C49 C50 C51 1.3(9) . . . . ?
P5 C49 C50 C51 -177.7(5) . . . . ?
C49 C50 C51 C52 -0.8(10) . . . . ?
C50 C51 C52 C53 0.2(10) . . . . ?
C51 C52 C53 C54 -0.2(10) . . . . ?
C52 C53 C54 C49 0.7(9) . . . . ?
C50 C49 C54 C53 -1.3(9) . . . . ?
P5 C49 C54 C53 177.7(4) . . . . ?
C60 C55 C56 C57 -2.5(9) . . . . ?
P6 C55 C56 C57 -175.3(5) . . . . ?
C55 C56 C57 C58 2.4(11) . . . . ?
C56 C57 C58 C59 -2.0(11) . . . . ?
C57 C58 C59 C60 1.7(11) . . . . ?
C58 C59 C60 C55 -1.8(10) . . . . ?
C56 C55 C60 C59 2.2(9) . . . . ?
P6 C55 C60 C59 174.9(5) . . . . ?
C66 C61 C62 C63 0.7(10) . . . . ?
P6 C61 C62 C63 -178.3(5) . . . . ?
C61 C62 C63 C64 -0.9(10) . . . . ?
C62 C63 C64 C65 1.0(10) . . . . ?
C63 C64 C65 C66 -0.8(10) . . . . ?
C62 C61 C66 C65 -0.5(9) . . . . ?
P6 C61 C66 C65 178.4(5) . . . . ?
C64 C65 C66 C61 0.6(9) . . . . ?
C86 C81 C82 C83 0.6(9) . . . . ?
B1 C81 C82 C83 -170.9(6) . . . . ?
C81 C82 C83 C84 -2.3(10) . . . . ?
C82 C83 C84 C85 1.4(9) . . . . ?
C83 C84 C85 C86 1.3(10) . . . . ?
C84 C85 C86 C81 -3.2(10) . . . . ?
C82 C81 C86 C85 2.2(9) . . . . ?
B1 C81 C86 C85 173.7(6) . . . . ?
C92 C87 C88 C89 -1.9(9) . . . . ?
B1 C87 C88 C89 171.6(6) . . . . ?
C87 C88 C89 C90 1.0(11) . . . . ?
C88 C89 C90 C91 0.7(10) . . . . ?
C89 C90 C91 C92 -1.3(11) . . . . ?
C90 C91 C92 C87 0.3(11) . . . . ?
C88 C87 C92 C91 1.2(9) . . . . ?
B1 C87 C92 C91 -172.2(6) . . . . ?
C98 C93 C94 C95 -1.8(9) . . . . ?
B1 C93 C94 C95 174.7(6) . . . . ?
C93 C94 C95 C96 1.3(10) . . . . ?
C94 C95 C96 C97 -0.6(9) . . . . ?
C95 C96 C97 C98 0.6(10) . . . . ?
C94 C93 C98 C97 1.8(9) . . . . ?
B1 C93 C98 C97 -174.6(6) . . . . ?
C96 C97 C98 C93 -1.3(10) . . . . ?
C104 C99 C100 C101 -1.4(9) . . . . ?
B1 C99 C100 C101 179.4(6) . . . . ?
C99 C100 C101 C102 2.2(10) . . . . ?
C100 C101 C102 C103 -2.8(10) . . . . ?
C101 C102 C103 C104 2.6(9) . . . . ?
C100 C99 C104 C103 1.3(9) . . . . ?
B1 C99 C104 C103 -179.5(5) . . . . ?
C102 C103 C104 C99 -1.9(9) . . . . ?
C116 C111 C112 C113 -0.4(10) . . . . ?
B2 C111 C112 C113 173.5(6) . . . . ?
C111 C112 C113 C114 0.3(11) . . . . ?
C112 C113 C114 C115 0.6(10) . . . . ?
C113 C114 C115 C116 -1.4(10) . . . . ?
C112 C111 C116 C115 -0.5(9) . . . . ?
B2 C111 C116 C115 -174.2(6) . . . . ?
C114 C115 C116 C111 1.4(10) . . . . ?
C122 C117 C118 C119 0.8(10) . . . . ?
B2 C117 C118 C119 -176.1(6) . . . . ?
C117 C118 C119 C120 1.1(12) . . . . ?
C118 C119 C120 C121 -2.3(11) . . . . ?
C119 C120 C121 C122 1.5(10) . . . . ?
C118 C117 C122 C121 -1.6(9) . . . . ?
B2 C117 C122 C121 175.2(6) . . . . ?
C120 C121 C122 C117 0.5(10) . . . . ?
C128 C123 C124 C125 -0.2(9) . . . . ?
B2 C123 C124 C125 173.7(6) . . . . ?
C123 C124 C125 C126 -0.9(10) . . . . ?
C124 C125 C126 C127 1.9(10) . . . . ?
C125 C126 C127 C128 -1.9(10) . . . . ?
C126 C127 C128 C123 0.8(11) . . . . ?
C124 C123 C128 C127 0.3(9) . . . . ?
B2 C123 C128 C127 -173.7(6) . . . . ?
C134 C129 C130 C131 0.0(10) . . . . ?
B2 C129 C130 C131 -178.0(6) . . . . ?
C129 C130 C131 C132 1.1(12) . . . . ?
C130 C131 C132 C133 -1.9(11) . . . . ?
C131 C132 C133 C134 1.6(10) . . . . ?
C132 C133 C134 C129 -0.5(10) . . . . ?
C130 C129 C134 C133 -0.3(9) . . . . ?
B2 C129 C134 C133 177.6(6) . . . . ?
C92 C87 B1 C81 -146.6(6) . . . . ?
C88 C87 B1 C81 40.6(8) . . . . ?
C92 C87 B1 C93 -26.7(8) . . . . ?
C88 C87 B1 C93 160.5(6) . . . . ?
C92 C87 B1 C99 91.6(7) . . . . ?
C88 C87 B1 C99 -81.2(7) . . . . ?
C82 C81 B1 C87 -159.5(6) . . . . ?
C86 C81 B1 C87 29.9(8) . . . . ?
C82 C81 B1 C93 80.6(7) . . . . ?
C86 C81 B1 C93 -90.0(7) . . . . ?
C82 C81 B1 C99 -39.1(8) . . . . ?
C86 C81 B1 C99 150.2(6) . . . . ?
C94 C93 B1 C87 -89.0(7) . . . . ?
C98 C93 B1 C87 87.2(7) . . . . ?
C94 C93 B1 C81 33.3(7) . . . . ?
C98 C93 B1 C81 -150.5(5) . . . . ?
C94 C93 B1 C99 153.7(5) . . . . ?
C98 C93 B1 C99 -30.1(8) . . . . ?
C104 C99 B1 C87 19.2(8) . . . . ?
C100 C99 B1 C87 -161.6(5) . . . . ?
C104 C99 B1 C81 -103.8(7) . . . . ?
C100 C99 B1 C81 75.3(7) . . . . ?
C104 C99 B1 C93 137.0(6) . . . . ?
C100 C99 B1 C93 -43.8(7) . . . . ?
C130 C129 B2 C117 -39.8(8) . . . . ?
C134 C129 B2 C117 142.4(6) . . . . ?
C130 C129 B2 C111 -160.3(6) . . . . ?
C134 C129 B2 C111 21.9(9) . . . . ?
C130 C129 B2 C123 79.9(7) . . . . ?
C134 C129 B2 C123 -97.9(7) . . . . ?
C122 C117 B2 C129 141.8(6) . . . . ?
C118 C117 B2 C129 -41.6(8) . . . . ?
C122 C117 B2 C111 -97.2(7) . . . . ?
C118 C117 B2 C111 79.4(7) . . . . ?
C122 C117 B2 C123 21.3(8) . . . . ?
C118 C117 B2 C123 -162.1(6) . . . . ?
C116 C111 B2 C129 96.1(7) . . . . ?
C112 C111 B2 C129 -77.2(7) . . . . ?
C116 C111 B2 C117 -25.6(9) . . . . ?
C112 C111 B2 C117 161.1(6) . . . . ?
C116 C111 B2 C123 -143.8(6) . . . . ?
C112 C111 B2 C123 42.9(8) . . . . ?
C128 C123 B2 C129 -33.7(8) . . . . ?
C124 C123 B2 C129 152.9(6) . . . . ?
C128 C123 B2 C117 87.5(7) . . . . ?
C124 C123 B2 C117 -85.9(7) . . . . ?
C128 C123 B2 C111 -154.0(6) . . . . ?
C124 C123 B2 C111 32.6(8) . . . . ?
C30 C29 O1 P3 -178.9(5) . . . . ?
C28 C27 O2 P3 -165.9(4) . . . . ?
C32 C31 O3 P4 -176.2(4) . . . . ?
C34 C33 O4 P4 -157.9(4) . . . . ?
C68 C67 O5 P7 -158.8(4) . . . . ?
C70 C69 O6 P7 172.8(5) . . . . ?
C72 C71 O7 P8 171.7(4) . . . . ?
C74 C73 O8 P8 157.3(4) . . . . ?
C14 C9 P1 C3 -42.0(6) . . . . ?
C10 C9 P1 C3 137.2(5) . . . . ?
C14 C9 P1 C2 -152.1(5) . . . . ?
C10 C9 P1 C2 27.1(6) . . . . ?
C14 C9 P1 Co1 90.0(5) . . . . ?
C10 C9 P1 Co1 -90.9(5) . . . . ?
C4 C3 P1 C9 -83.2(5) . . . . ?
C8 C3 P1 C9 90.7(5) . . . . ?
C4 C3 P1 C2 25.5(6) . . . . ?
C8 C3 P1 C2 -160.6(5) . . . . ?
C4 C3 P1 Co1 142.4(4) . . . . ?
C8 C3 P1 Co1 -43.8(5) . . . . ?
C1 C2 P1 C9 -170.8(4) . . . . ?
C1 C2 P1 C3 82.4(4) . . . . ?
C1 C2 P1 Co1 -42.2(4) . . . . ?
C22 C21 P2 C15 127.8(5) . . . . ?
C26 C21 P2 C15 -50.6(5) . . . . ?
C22 C21 P2 C1 17.7(6) . . . . ?
C26 C21 P2 C1 -160.7(5) . . . . ?
C22 C21 P2 Co1 -101.3(5) . . . . ?
C26 C21 P2 Co1 80.3(5) . . . . ?
C20 C15 P2 C21 79.7(6) . . . . ?
C16 C15 P2 C21 -99.8(6) . . . . ?
C20 C15 P2 C1 -170.9(5) . . . . ?
C16 C15 P2 C1 9.7(6) . . . . ?
C20 C15 P2 Co1 -55.5(5) . . . . ?
C16 C15 P2 Co1 125.1(5) . . . . ?
C2 C1 P2 C21 -176.2(4) . . . . ?
C2 C1 P2 C15 75.4(4) . . . . ?
C2 C1 P2 Co1 -46.4(4) . . . . ?
C27 O2 P3 O1 59.5(5) . . . . ?
C27 O2 P3 S1 -62.1(5) . . . . ?
C27 O2 P3 S2 -178.2(4) . . . . ?
C29 O1 P3 O2 -170.7(5) . . . . ?
C29 O1 P3 S1 -46.7(6) . . . . ?
C29 O1 P3 S2 71.5(5) . . . . ?
C33 O4 P4 O3 57.2(4) . . . . ?
C33 O4 P4 S3 177.9(4) . . . . ?
C33 O4 P4 S4 -65.7(4) . . . . ?
C31 O3 P4 O4 175.2(4) . . . . ?
C31 O3 P4 S3 58.0(5) . . . . ?
C31 O3 P4 S4 -59.3(5) . . . . ?
C41 C42 P5 C43 177.8(3) . . . . ?
C41 C42 P5 C49 -75.0(4) . . . . ?
C41 C42 P5 Co2 48.4(4) . . . . ?
C44 C43 P5 C42 -16.1(6) . . . . ?
C48 C43 P5 C42 159.7(4) . . . . ?
C44 C43 P5 C49 -125.4(5) . . . . ?
C48 C43 P5 C49 50.4(5) . . . . ?
C44 C43 P5 Co2 102.4(5) . . . . ?
C48 C43 P5 Co2 -81.8(5) . . . . ?
C50 C49 P5 C42 -15.2(6) . . . . ?
C54 C49 P5 C42 165.7(5) . . . . ?
C50 C49 P5 C43 95.2(5) . . . . ?
C54 C49 P5 C43 -83.8(5) . . . . ?
C50 C49 P5 Co2 -129.9(5) . . . . ?
C54 C49 P5 Co2 51.1(5) . . . . ?
C56 C55 P6 C41 -28.2(6) . . . . ?
C60 C55 P6 C41 159.2(5) . . . . ?
C56 C55 P6 C61 82.5(6) . . . . ?
C60 C55 P6 C61 -90.1(5) . . . . ?
C56 C55 P6 Co2 -143.6(5) . . . . ?
C60 C55 P6 Co2 43.8(6) . . . . ?
C42 C41 P6 C55 -80.8(4) . . . . ?
C42 C41 P6 C61 171.2(4) . . . . ?
C42 C41 P6 Co2 42.7(4) . . . . ?
C66 C61 P6 C55 -140.3(5) . . . . ?
C62 C61 P6 C55 38.6(6) . . . . ?
C66 C61 P6 C41 -30.4(6) . . . . ?
C62 C61 P6 C41 148.6(5) . . . . ?
C66 C61 P6 Co2 88.0(5) . . . . ?
C62 C61 P6 Co2 -93.0(5) . . . . ?
C67 O5 P7 O6 -179.7(5) . . . . ?
C67 O5 P7 S5 67.5(5) . . . . ?
C67 O5 P7 S6 -56.3(6) . . . . ?
C69 O6 P7 O5 64.3(5) . . . . ?
C69 O6 P7 S5 -174.7(4) . . . . ?
C69 O6 P7 S6 -60.9(5) . . . . ?
C73 O8 P8 O7 -52.3(5) . . . . ?
C73 O8 P8 S7 70.6(5) . . . . ?
C73 O8 P8 S8 -173.7(4) . . . . ?
C71 O7 P8 O8 167.0(5) . . . . ?
C71 O7 P8 S7 40.8(5) . . . . ?
C71 O7 P8 S8 -77.0(5) . . . . ?

_refine_diff_density_max         1.025
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.111

####################################################################### 
# 
# 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_e22gkk7
_database_code_depnum_ccdc_archive 'CCDC 2356035'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2024-05-17 deposited with the CCDC.	2024-06-10 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         
'2(C38 H52 Co O4 P4 S4), C26 H24 O0.32 P2 S1.68, 2(C24 H20 B)'
_chemical_formula_sum            'C75 H84 B Co O4.16 P5 S4.84'
_chemical_formula_weight         1431.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.4413(2)
_cell_length_b                   30.6056(6)
_cell_length_c                   21.3033(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.6417(19)
_cell_angle_gamma                90
_cell_volume                     7375.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    19325
_cell_measurement_theta_min      3.2680
_cell_measurement_theta_max      28.5730

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             3007
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.608
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.168
_exptl_absorpt_coefficient_mu    0.526
_shelx_estimated_absorpt_T_min   0.741
_shelx_estimated_absorpt_T_max   0.917
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 13 29 0.1006
1 13 28 0.1083
0 -13 -28 0.0837
-16 -1 -1 0.2535
16 -3 -7 0.3287
0 -18 27 0.0666
-15 9 -4 0.2523
0 18 -27 0.0969
0 -38 15 0.0494
-1 38 -14 0.1010
15 13 -12 0.3299
0 39 13 0.1129
0 -39 -13 0.0802
11 28 5 0.2657
0 5 -29 0.0781
-1 43 -2 0.0974
3 42 -4 0.1419
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.8498 12.8199 28.6598 -0.9241 0.3268 -0.1980
0.9260 12.6068 28.0836 -0.9426 0.3328 -0.0269
-0.4769 -12.6669 -28.2339 0.9415 -0.3325 0.0547
-15.8547 -0.7344 -1.0603 0.2498 -0.0851 -0.9646
16.0658 -2.7181 -6.5038 -0.0022 -0.0039 1.0000
-0.4565 -18.0303 27.0846 -0.9215 -0.3826 -0.0663
-15.0594 9.4773 -4.1977 0.3547 0.1502 -0.9228
-0.4610 18.2211 -26.7660 0.9234 0.3836 0.0093
-0.4478 -37.6630 14.5752 -0.5216 -0.8531 -0.0092
-0.7621 37.7779 -14.0448 0.5203 0.8514 -0.0661
14.8001 12.9367 -11.9570 0.2140 0.3454 0.9137
-0.4074 39.0450 12.7142 -0.3816 0.9179 -0.1090
0.0344 -39.0755 -12.5887 0.3824 -0.9200 0.0859
11.4770 28.0006 4.8465 -0.2898 0.7020 0.6505
0.0367 5.1337 -29.4875 0.9948 0.0795 0.0643
-0.8518 42.9285 -2.2001 0.1291 0.9859 -0.1065
2.8671 42.2495 -3.6920 0.1281 0.9839 0.1250
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.56a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.591
_oxdiff_exptl_absorpt_empirical_full_max 1.657
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      149.9(6)
_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 16.1468
_diffrn_reflns_number            64551
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.911
_diffrn_reflns_theta_max         28.826
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17034
_reflns_number_gt                12707
_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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0699P)²+1.9249P] 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         17034
_refine_ls_number_parameters     843
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1584
_refine_ls_wR_factor_gt          0.1392
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.57808(3) 0.63569(2) 0.85176(2) 0.02025(10) Uani 1 1 d . . . . .
P1 P 0.54092(6) 0.70413(2) 0.81362(3) 0.02087(15) Uani 1 1 d . . . . .
P2 P 0.39390(6) 0.63667(2) 0.87734(3) 0.02212(15) Uani 1 1 d . . . . .
P3 P 0.67954(6) 0.59472(2) 0.97623(4) 0.02847(17) Uani 1 1 d . . . . .
P4 P 0.69600(6) 0.59667(2) 0.75306(3) 0.02455(16) Uani 1 1 d . . . . .
S1 S 0.65624(6) 0.65856(2) 0.95295(3) 0.02581(16) Uani 1 1 d . . . . .
S2 S 0.60309(6) 0.56546(2) 0.89749(3) 0.02649(16) Uani 1 1 d . . . . .
S3 S 0.76692(6) 0.63933(2) 0.81782(3) 0.02534(15) Uani 1 1 d . . . . .
S4 S 0.52138(6) 0.60556(2) 0.75193(3) 0.02562(15) Uani 1 1 d . . . . .
O1 O 0.62113(17) 0.57930(7) 1.03506(10) 0.0350(5) Uani 1 1 d . . . . .
O2 O 0.81187(17) 0.58171(7) 0.99897(10) 0.0365(5) Uani 1 1 d . . . . .
O3 O 0.74160(17) 0.54981(6) 0.77374(9) 0.0298(4) Uani 1 1 d . . . . .
O4 O 0.73463(17) 0.60006(6) 0.68550(10) 0.0309(4) Uani 1 1 d . . . . .
C1 C 0.3461(2) 0.69346(8) 0.86915(14) 0.0250(6) Uani 1 1 d . . . . .
H1A H 0.259418 0.695405 0.867908 0.030 Uiso 1 1 calc R U . . .
H1B H 0.384812 0.710840 0.905652 0.030 Uiso 1 1 calc R U . . .
C2 C 0.3808(2) 0.71093(9) 0.80746(13) 0.0244(6) Uani 1 1 d . . . . .
H2A H 0.359071 0.742158 0.801897 0.029 Uiso 1 1 calc R U . . .
H2B H 0.339778 0.694366 0.770693 0.029 Uiso 1 1 calc R U . . .
C3 C 0.6048(2) 0.74732(8) 0.86753(13) 0.0238(6) Uani 1 1 d . . . . .
C4 C 0.5381(3) 0.78236(9) 0.88451(14) 0.0298(6) Uani 1 1 d . . . . .
H4 H 0.455967 0.784043 0.868889 0.036 Uiso 1 1 calc R U . . .
C5 C 0.5923(3) 0.81487(10) 0.92443(15) 0.0354(7) Uani 1 1 d . . . . .
H5 H 0.546498 0.838472 0.936475 0.042 Uiso 1 1 calc R U . . .
C6 C 0.7119(3) 0.81314(10) 0.94669(14) 0.0350(7) Uani 1 1 d . . . . .
H6 H 0.748015 0.835618 0.973655 0.042 Uiso 1 1 calc R U . . .
C7 C 0.7795(3) 0.77880(9) 0.92987(14) 0.0311(6) Uani 1 1 d . . . . .
H7 H 0.861855 0.777716 0.945045 0.037 Uiso 1 1 calc R U . . .
C8 C 0.7262(2) 0.74593(9) 0.89071(14) 0.0264(6) Uani 1 1 d . . . . .
H8 H 0.772487 0.722226 0.879456 0.032 Uiso 1 1 calc R U . . .
C9 C 0.5740(2) 0.72187(8) 0.73625(13) 0.0248(6) Uani 1 1 d . . . . .
C10 C 0.4900(3) 0.71758(9) 0.68171(14) 0.0306(6) Uani 1 1 d . . . . .
H10 H 0.416407 0.703824 0.684220 0.037 Uiso 1 1 calc R U . . .
C11 C 0.5139(3) 0.73338(10) 0.62397(15) 0.0398(7) Uani 1 1 d . . . . .
H11 H 0.456312 0.730507 0.587117 0.048 Uiso 1 1 calc R U . . .
C12 C 0.6203(3) 0.75316(10) 0.61964(16) 0.0408(8) Uani 1 1 d . . . . .
H12 H 0.636115 0.763669 0.579809 0.049 Uiso 1 1 calc R U . . .
C13 C 0.7041(3) 0.75778(10) 0.67298(16) 0.0373(7) Uani 1 1 d . . . . .
H13 H 0.777530 0.771507 0.669975 0.045 Uiso 1 1 calc R U . . .
C14 C 0.6807(3) 0.74226(9) 0.73118(15) 0.0311(6) Uani 1 1 d . . . . .
H14 H 0.738305 0.745642 0.767908 0.037 Uiso 1 1 calc R U . . .
C15 C 0.2818(2) 0.60603(9) 0.82426(13) 0.0256(6) Uani 1 1 d . . . . .
C16 C 0.1719(2) 0.62445(10) 0.80147(15) 0.0340(7) Uani 1 1 d . . . . .
H16 H 0.155894 0.653838 0.811717 0.041 Uiso 1 1 calc R U . . .
C17 C 0.0857(3) 0.59999(12) 0.76383(17) 0.0457(8) Uani 1 1 d . . . . .
H17 H 0.011412 0.612816 0.748251 0.055 Uiso 1 1 calc R U . . .
C18 C 0.1078(3) 0.55738(12) 0.74914(17) 0.0448(8) Uani 1 1 d . . . . .
H18 H 0.048286 0.540810 0.723733 0.054 Uiso 1 1 calc R U . . .
C19 C 0.2162(3) 0.53836(11) 0.77110(17) 0.0418(8) Uani 1 1 d . . . . .
H19 H 0.231049 0.508883 0.760773 0.050 Uiso 1 1 calc R U . . .
C20 C 0.3031(3) 0.56270(9) 0.80836(15) 0.0326(7) Uani 1 1 d . . . . .
H20 H 0.377603 0.549755 0.823159 0.039 Uiso 1 1 calc R U . . .
C21 C 0.3650(2) 0.62127(10) 0.95640(14) 0.0286(6) Uani 1 1 d . . . . .
C22 C 0.3657(3) 0.65276(11) 1.00363(15) 0.0380(7) Uani 1 1 d . . . . .
H22 H 0.386125 0.682056 0.995266 0.046 Uiso 1 1 calc R U . . .
C23 C 0.3370(3) 0.64196(13) 1.06280(16) 0.0491(9) Uani 1 1 d . . . . .
H23 H 0.335556 0.663899 1.094223 0.059 Uiso 1 1 calc R U . . .
C24 C 0.3109(3) 0.59940(14) 1.07562(17) 0.0521(10) Uani 1 1 d . . . . .
H24 H 0.292024 0.591872 1.116192 0.062 Uiso 1 1 calc R U . . .
C25 C 0.3118(3) 0.56740(13) 1.02978(18) 0.0478(9) Uani 1 1 d . . . . .
H25 H 0.294183 0.537994 1.039127 0.057 Uiso 1 1 calc R U . . .
C26 C 0.3383(3) 0.57810(11) 0.97032(16) 0.0379(7) Uani 1 1 d . . . . .
H26 H 0.338294 0.556048 0.938937 0.045 Uiso 1 1 calc R U . . .
C27 C 0.6797(3) 0.58255(11) 1.10230(15) 0.0393(7) Uani 1 1 d . . . . .
H27 H 0.759991 0.568968 1.106937 0.047 Uiso 1 1 calc R U . . .
C28 C 0.6898(3) 0.62985(11) 1.12191(17) 0.0474(9) Uani 1 1 d . . . . .
H28A H 0.738102 0.645489 1.094906 0.071 Uiso 1 1 calc R U . . .
H28B H 0.727153 0.631897 1.166328 0.071 Uiso 1 1 calc R U . . .
H28C H 0.610828 0.642950 1.117240 0.071 Uiso 1 1 calc R U . . .
C29 C 0.6011(3) 0.55663(12) 1.13934(17) 0.0495(9) Uani 1 1 d . . . . .
H29A H 0.524852 0.571496 1.137605 0.074 Uiso 1 1 calc R U . . .
H29B H 0.638897 0.554165 1.183639 0.074 Uiso 1 1 calc R U . . .
H29C H 0.588596 0.527372 1.120858 0.074 Uiso 1 1 calc R U . . .
C30 C 0.9103(3) 0.59289(13) 0.96567(18) 0.0509(9) Uani 1 1 d . . . . .
H30 H 0.886917 0.617863 0.936188 0.061 Uiso 1 1 calc R U . . .
C31 C 1.0096(3) 0.60717(16) 1.0167(3) 0.0808(16) Uani 1 1 d . . . . .
H31A H 1.076730 0.617216 0.996824 0.121 Uiso 1 1 calc R U . . .
H31B H 1.034340 0.582479 1.044844 0.121 Uiso 1 1 calc R U . . .
H31C H 0.982068 0.631066 1.041348 0.121 Uiso 1 1 calc R U . . .
C32 C 0.9416(4) 0.55474(19) 0.9287(3) 0.0868(16) Uani 1 1 d . . . . .
H32A H 0.875734 0.548022 0.895066 0.130 Uiso 1 1 calc R U . . .
H32B H 0.957442 0.529451 0.956879 0.130 Uiso 1 1 calc R U . . .
H32C H 1.012245 0.561536 0.909613 0.130 Uiso 1 1 calc R U . . .
C33 C 0.6943(3) 0.51003(9) 0.73954(16) 0.0352(7) Uani 1 1 d . . . . .
H33 H 0.613480 0.514941 0.715328 0.042 Uiso 0.70(4) 1 calc R U P A 1
H33A H 0.628381 0.522110 0.708189 0.042 Uiso 0.30(4) 1 calc R U P A 2
C34 C 0.693(2) 0.4759(4) 0.7934(7) 0.065(4) Uani 0.70(4) 1 d . . P A 1
H34A H 0.663511 0.447948 0.775076 0.098 Uiso 0.70(4) 1 calc R U P A 1
H34B H 0.641351 0.486241 0.823070 0.098 Uiso 0.70(4) 1 calc R U P A 1
H34C H 0.773439 0.472074 0.816119 0.098 Uiso 0.70(4) 1 calc R U P A 1
C34A C 0.632(5) 0.4827(9) 0.7783(13) 0.064(8) Uani 0.30(4) 1 d . . P A 2
H34D H 0.605984 0.455956 0.754984 0.096 Uiso 0.30(4) 1 calc R U P A 2
H34E H 0.562579 0.498447 0.788705 0.096 Uiso 0.30(4) 1 calc R U P A 2
H34F H 0.684124 0.475175 0.817498 0.096 Uiso 0.30(4) 1 calc R U P A 2
C35 C 0.7795(4) 0.49471(12) 0.6973(2) 0.0590(11) Uani 1 1 d . . . . .
H35A H 0.747513 0.468715 0.673908 0.089 Uiso 1 1 calc R U . . .
H35B H 0.855201 0.487472 0.723189 0.089 Uiso 1 1 calc R U . . .
H35C H 0.791385 0.517914 0.667224 0.089 Uiso 1 1 calc R U . . .
C36 C 0.7065(3) 0.63829(9) 0.64373(13) 0.0280(6) Uani 1 1 d . . . . .
H36 H 0.663689 0.660634 0.665880 0.034 Uiso 1 1 calc R U . . .
C37 C 0.8222(3) 0.65693(11) 0.63061(17) 0.0397(7) Uani 1 1 d . . . . .
H37A H 0.866099 0.634446 0.611140 0.060 Uiso 1 1 calc R U . . .
H37B H 0.868864 0.666641 0.670538 0.060 Uiso 1 1 calc R U . . .
H37C H 0.806942 0.681830 0.601618 0.060 Uiso 1 1 calc R U . . .
C38 C 0.6277(3) 0.62234(11) 0.58564(15) 0.0401(7) Uani 1 1 d . . . . .
H38A H 0.604906 0.646992 0.557043 0.060 Uiso 1 1 calc R U . . .
H38B H 0.556659 0.609041 0.598029 0.060 Uiso 1 1 calc R U . . .
H38C H 0.669977 0.600575 0.563872 0.060 Uiso 1 1 calc R U . . .
B B 0.1022(3) 0.69332(10) 0.26932(16) 0.0260(7) Uani 1 1 d . . . . .
C41 C 0.0035(2) 0.65485(9) 0.27405(14) 0.0288(6) Uani 1 1 d . . . . .
C42 C 0.0114(3) 0.61301(9) 0.24785(16) 0.0349(7) Uani 1 1 d . . . . .
H42 H 0.076701 0.606517 0.226709 0.042 Uiso 1 1 calc R U . . .
C43 C -0.0730(3) 0.58071(10) 0.25170(17) 0.0399(8) Uani 1 1 d . . . . .
H43 H -0.064070 0.552780 0.233530 0.048 Uiso 1 1 calc R U . . .
C44 C -0.1689(3) 0.58897(10) 0.28157(16) 0.0384(7) Uani 1 1 d . . . . .
H44 H -0.225729 0.566784 0.284839 0.046 Uiso 1 1 calc R U . . .
C45 C -0.1817(3) 0.62988(11) 0.30678(16) 0.0377(7) Uani 1 1 d . . . . .
H45 H -0.248497 0.636228 0.326851 0.045 Uiso 1 1 calc R U . . .
C46 C -0.0965(2) 0.66190(10) 0.30274(14) 0.0318(6) Uani 1 1 d . . . . .
H46 H -0.107172 0.689858 0.320406 0.038 Uiso 1 1 calc R U . . .
C47 C 0.1045(2) 0.72588(9) 0.33159(14) 0.0258(6) Uani 1 1 d . . . . .
C48 C 0.0308(2) 0.76285(9) 0.33180(15) 0.0294(6) Uani 1 1 d . . . . .
H48 H -0.018559 0.770658 0.293514 0.035 Uiso 1 1 calc R U . . .
C49 C 0.0270(2) 0.78845(10) 0.38566(16) 0.0335(7) Uani 1 1 d . . . . .
H49 H -0.023489 0.813228 0.383291 0.040 Uiso 1 1 calc R U . . .
C50 C 0.0960(3) 0.77794(10) 0.44211(15) 0.0358(7) Uani 1 1 d . . . . .
H50 H 0.093312 0.795190 0.478943 0.043 Uiso 1 1 calc R U . . .
C51 C 0.1692(3) 0.74199(10) 0.44455(15) 0.0372(7) Uani 1 1 d . . . . .
H51 H 0.216760 0.734191 0.483395 0.045 Uiso 1 1 calc R U . . .
C52 C 0.1737(3) 0.71711(9) 0.39030(14) 0.0324(7) Uani 1 1 d . . . . .
H52 H 0.226290 0.692940 0.393186 0.039 Uiso 1 1 calc R U . . .
C53 C 0.2350(2) 0.67126(9) 0.27010(14) 0.0276(6) Uani 1 1 d . . . . .
C54 C 0.2748(3) 0.63718(9) 0.31265(15) 0.0308(6) Uani 1 1 d . . . . .
H54 H 0.222916 0.626286 0.339854 0.037 Uiso 1 1 calc R U . . .
C55 C 0.3869(3) 0.61892(10) 0.31631(16) 0.0371(7) Uani 1 1 d . . . . .
H55 H 0.410776 0.596443 0.346273 0.045 Uiso 1 1 calc R U . . .
C56 C 0.4631(3) 0.63319(10) 0.27693(17) 0.0379(8) Uani 1 1 d . . . . .
H56 H 0.539538 0.620626 0.279227 0.045 Uiso 1 1 calc R U . . .
C57 C 0.4277(3) 0.66602(10) 0.23386(15) 0.0345(7) Uani 1 1 d . . . . .
H57 H 0.479773 0.676009 0.206152 0.041 Uiso 1 1 calc R U . . .
C58 C 0.3156(2) 0.68459(9) 0.23089(14) 0.0296(6) Uani 1 1 d . . . . .
H58 H 0.293295 0.707221 0.200966 0.036 Uiso 1 1 calc R U . . .
C59 C 0.0671(2) 0.72059(9) 0.20264(14) 0.0272(6) Uani 1 1 d . . . . .
C60 C 0.0016(3) 0.70240(10) 0.14825(15) 0.0334(7) Uani 1 1 d . . . . .
H60 H -0.027297 0.673435 0.150525 0.040 Uiso 1 1 calc R U . . .
C61 C -0.0234(3) 0.72484(11) 0.09070(15) 0.0399(7) Uani 1 1 d . . . . .
H61 H -0.068147 0.711093 0.054953 0.048 Uiso 1 1 calc R U . . .
C62 C 0.0173(3) 0.76720(11) 0.08578(16) 0.0395(8) Uani 1 1 d . . . . .
H62 H 0.001297 0.782628 0.046742 0.047 Uiso 1 1 calc R U . . .
C63 C 0.0808(3) 0.78640(11) 0.13807(16) 0.0374(7) Uani 1 1 d . . . . .
H63 H 0.108729 0.815467 0.135411 0.045 Uiso 1 1 calc R U . . .
C64 C 0.1048(2) 0.76360(9) 0.19529(15) 0.0314(6) Uani 1 1 d . . . . .
H64 H 0.148662 0.777880 0.230856 0.038 Uiso 1 1 calc R U . . .
P5 P 0.34705(6) 0.49603(2) 0.55272(4) 0.02911(17) Uani 1 1 d . . . . .
S5 S 0.41595(16) 0.47265(6) 0.63492(8) 0.0405(5) Uani 0.839(8) 1 d . . P B 1
O5 O 0.420(3) 0.4764(9) 0.6172(14) 0.0405(5) Uani 0.161(8) 1 d . . P B 2
C71 C 0.4398(3) 0.48857(10) 0.49129(17) 0.0396(8) Uani 1 1 d . . . . .
H71A H 0.452679 0.456962 0.485217 0.047 Uiso 1 1 calc R U . . .
H71B H 0.398883 0.500574 0.450712 0.047 Uiso 1 1 calc R U . . .
C72 C 0.2086(2) 0.47004(9) 0.52010(15) 0.0302(6) Uani 1 1 d . . . . .
C73 C 0.1708(3) 0.43394(10) 0.55087(18) 0.0410(8) Uani 1 1 d . . . . .
H73 H 0.215765 0.423871 0.589266 0.049 Uiso 1 1 calc R U . . .
C74 C 0.0673(3) 0.41246(12) 0.5257(2) 0.0524(10) Uani 1 1 d . . . . .
H74 H 0.041587 0.387896 0.547242 0.063 Uiso 1 1 calc R U . . .
C75 C 0.0023(3) 0.42648(13) 0.4702(2) 0.0526(10) Uani 1 1 d . . . . .
H75 H -0.067768 0.411384 0.452948 0.063 Uiso 1 1 calc R U . . .
C76 C 0.0386(3) 0.46276(13) 0.43900(17) 0.0499(9) Uani 1 1 d . . . . .
H76 H -0.007090 0.472560 0.400634 0.060 Uiso 1 1 calc R U . . .
C77 C 0.1415(3) 0.48478(11) 0.46375(16) 0.0390(7) Uani 1 1 d . . . . .
H77 H 0.166181 0.509670 0.442534 0.047 Uiso 1 1 calc R U . . .
C78 C 0.3211(2) 0.55441(9) 0.55515(14) 0.0261(6) Uani 1 1 d . . . . .
C79 C 0.3145(3) 0.58101(10) 0.50198(16) 0.0382(7) Uani 1 1 d . . . . .
H79 H 0.324189 0.568616 0.462201 0.046 Uiso 1 1 calc R U . . .
C80 C 0.2940(3) 0.62533(11) 0.50625(17) 0.0463(8) Uani 1 1 d . . . . .
H80 H 0.289522 0.643156 0.469463 0.056 Uiso 1 1 calc R U . . .
C81 C 0.2800(3) 0.64378(10) 0.56377(17) 0.0400(8) Uani 1 1 d . . . . .
H81 H 0.265533 0.674238 0.566567 0.048 Uiso 1 1 calc R U . . .
C82 C 0.2870(2) 0.61793(10) 0.61704(15) 0.0344(7) Uani 1 1 d . . . . .
H82 H 0.277468 0.630548 0.656707 0.041 Uiso 1 1 calc R U . . .
C83 C 0.3080(2) 0.57335(9) 0.61287(14) 0.0281(6) Uani 1 1 d . . . . .
H83 H 0.313320 0.555689 0.649872 0.034 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co P2 2.2546(7) . ?
Co P1 2.2640(7) . ?
Co S1 2.3146(8) . ?
Co S4 2.3192(8) . ?
Co S2 2.3595(7) . ?
Co S3 2.3817(7) . ?
P1 C9 1.828(3) . ?
P1 C2 1.829(3) . ?
P1 C3 1.830(3) . ?
P2 C1 1.823(3) . ?
P2 C21 1.827(3) . ?
P2 C15 1.835(3) . ?
P3 O2 1.570(2) . ?
P3 O1 1.579(2) . ?
P3 S2 1.9848(10) . ?
P3 S1 2.0236(10) . ?
P4 O3 1.5664(19) . ?
P4 O4 1.571(2) . ?
P4 S3 1.9825(10) . ?
P4 S4 2.0129(10) . ?
O1 C27 1.491(4) . ?
O2 C30 1.459(4) . ?
O3 C33 1.479(3) . ?
O4 C36 1.476(3) . ?
C1 C2 1.525(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.395(4) . ?
C3 C8 1.403(4) . ?
C4 C5 1.393(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.388(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.390(4) . ?
C9 C10 1.398(4) . ?
C10 C11 1.387(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.397(4) . ?
C15 C20 1.399(4) . ?
C16 C17 1.392(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.392(4) . ?
C21 C26 1.398(4) . ?
C22 C23 1.389(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.506(5) . ?
C27 C29 1.508(4) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.482(6) . ?
C30 C31 1.514(6) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34A 1.44(3) . ?
C33 C35 1.497(5) . ?
C33 C34 1.553(14) . ?
C33 H33 1.0000 . ?
C33 H33A 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C38 1.499(4) . ?
C36 C37 1.505(4) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
B C59 1.644(4) . ?
B C41 1.645(4) . ?
B C47 1.656(4) . ?
B C53 1.661(4) . ?
C41 C46 1.393(4) . ?
C41 C42 1.405(4) . ?
C42 C43 1.393(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.372(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.379(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.394(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.402(4) . ?
C47 C48 1.412(4) . ?
C48 C49 1.395(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.374(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.379(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.391(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C58 1.395(4) . ?
C53 C54 1.412(4) . ?
C54 C55 1.391(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.369(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.380(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.395(4) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.398(4) . ?
C59 C64 1.401(4) . ?
C60 C61 1.397(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.386(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.368(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.396(4) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
P5 O5 1.62(3) . ?
P5 C78 1.813(3) . ?
P5 C72 1.814(3) . ?
P5 C71 1.819(3) . ?
P5 S5 1.9457(17) . ?
C71 C71 1.539(6) 3_666 ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.387(4) . ?
C72 C77 1.399(4) . ?
C73 C74 1.389(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.369(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.389(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.390(4) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C78 C79 1.388(4) . ?
C78 C83 1.388(4) . ?
C79 C80 1.382(4) . ?
C79 H79 0.9500 . ?
C80 C81 1.380(5) . ?
C80 H80 0.9500 . ?
C81 C82 1.376(5) . ?
C81 H81 0.9500 . ?
C82 C83 1.391(4) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?

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 86.70(3) . . ?
P2 Co S1 90.87(3) . . ?
P1 Co S1 94.58(3) . . ?
P2 Co S4 94.83(3) . . ?
P1 Co S4 91.56(3) . . ?
S1 Co S4 171.86(3) . . ?
P2 Co S2 88.40(3) . . ?
P1 Co S2 174.67(3) . . ?
S1 Co S2 83.40(3) . . ?
S4 Co S2 90.94(3) . . ?
P2 Co S3 174.97(3) . . ?
P1 Co S3 88.72(3) . . ?
S1 Co S3 91.57(3) . . ?
S4 Co S3 83.21(3) . . ?
S2 Co S3 96.24(3) . . ?
C9 P1 C2 104.03(13) . . ?
C9 P1 C3 103.55(12) . . ?
C2 P1 C3 105.31(12) . . ?
C9 P1 Co 123.03(9) . . ?
C2 P1 Co 105.25(9) . . ?
C3 P1 Co 114.04(9) . . ?
C1 P2 C21 103.94(13) . . ?
C1 P2 C15 104.86(13) . . ?
C21 P2 C15 103.28(13) . . ?
C1 P2 Co 105.52(9) . . ?
C21 P2 Co 121.66(9) . . ?
C15 P2 Co 115.87(9) . . ?
O2 P3 O1 100.54(11) . . ?
O2 P3 S2 115.37(9) . . ?
O1 P3 S2 110.53(9) . . ?
O2 P3 S1 113.95(9) . . ?
O1 P3 S1 115.30(9) . . ?
S2 P3 S1 101.74(4) . . ?
O3 P4 O4 100.98(10) . . ?
O3 P4 S3 108.86(8) . . ?
O4 P4 S3 116.86(8) . . ?
O3 P4 S4 114.54(8) . . ?
O4 P4 S4 113.29(9) . . ?
S3 P4 S4 102.76(4) . . ?
P3 S1 Co 87.39(3) . . ?
P3 S2 Co 87.06(3) . . ?
P4 S3 Co 83.41(3) . . ?
P4 S4 Co 84.40(3) . . ?
C27 O1 P3 124.08(18) . . ?
C30 O2 P3 124.7(2) . . ?
C33 O3 P4 122.23(19) . . ?
C36 O4 P4 122.61(16) . . ?
C2 C1 P2 107.67(18) . . ?
C2 C1 H1A 110.2 . . ?
P2 C1 H1A 110.2 . . ?
C2 C1 H1B 110.2 . . ?
P2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
C1 C2 P1 106.59(18) . . ?
C1 C2 H2A 110.4 . . ?
P1 C2 H2A 110.4 . . ?
C1 C2 H2B 110.4 . . ?
P1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C4 C3 C8 118.9(3) . . ?
C4 C3 P1 122.4(2) . . ?
C8 C3 P1 118.7(2) . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 120.3(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 119.6(3) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C3 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
C3 C8 H8 119.6 . . ?
C14 C9 C10 118.7(3) . . ?
C14 C9 P1 120.4(2) . . ?
C10 C9 P1 120.8(2) . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 119.7(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 120.8(3) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C20 118.6(3) . . ?
C16 C15 P2 121.2(2) . . ?
C20 C15 P2 120.2(2) . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.5(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 119.6(3) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C15 120.7(3) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
C22 C21 C26 118.6(3) . . ?
C22 C21 P2 120.4(2) . . ?
C26 C21 P2 121.0(2) . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C22 119.6(4) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.1(3) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
O1 C27 C28 109.6(3) . . ?
O1 C27 C29 104.5(3) . . ?
C28 C27 C29 112.8(3) . . ?
O1 C27 H27 109.9 . . ?
C28 C27 H27 109.9 . . ?
C29 C27 H27 109.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 C30 C32 109.8(4) . . ?
O2 C30 C31 105.7(3) . . ?
C32 C30 C31 113.2(3) . . ?
O2 C30 H30 109.3 . . ?
C32 C30 H30 109.3 . . ?
C31 C30 H30 109.3 . . ?
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 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34A C33 O3 111.9(11) . . ?
C34A C33 C35 126.0(16) . . ?
O3 C33 C35 109.3(2) . . ?
O3 C33 C34 103.4(5) . . ?
C35 C33 C34 108.2(7) . . ?
O3 C33 H33 111.8 . . ?
C35 C33 H33 111.8 . . ?
C34 C33 H33 111.8 . . ?
C34A C33 H33A 102.0 . . ?
O3 C33 H33A 102.0 . . ?
C35 C33 H33A 102.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C34A H34D 109.5 . . ?
C33 C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C33 C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O4 C36 C38 106.8(2) . . ?
O4 C36 C37 107.1(2) . . ?
C38 C36 C37 114.0(3) . . ?
O4 C36 H36 109.6 . . ?
C38 C36 H36 109.6 . . ?
C37 C36 H36 109.6 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C59 B C41 109.6(2) . . ?
C59 B C47 111.0(2) . . ?
C41 B C47 108.1(2) . . ?
C59 B C53 108.6(2) . . ?
C41 B C53 110.1(2) . . ?
C47 B C53 109.4(2) . . ?
C46 C41 C42 114.9(3) . . ?
C46 C41 B 122.2(3) . . ?
C42 C41 B 122.9(2) . . ?
C43 C42 C41 122.5(3) . . ?
C43 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
C44 C43 C42 120.4(3) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 119.2(3) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C44 C45 C46 119.9(3) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C41 C46 C45 123.1(3) . . ?
C41 C46 H46 118.4 . . ?
C45 C46 H46 118.4 . . ?
C52 C47 C48 114.1(3) . . ?
C52 C47 B 122.6(2) . . ?
C48 C47 B 123.2(3) . . ?
C49 C48 C47 123.0(3) . . ?
C49 C48 H48 118.5 . . ?
C47 C48 H48 118.5 . . ?
C50 C49 C48 120.2(3) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C49 C50 C51 119.1(3) . . ?
C49 C50 H50 120.5 . . ?
C51 C50 H50 120.5 . . ?
C50 C51 C52 120.2(3) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C51 C52 C47 123.4(3) . . ?
C51 C52 H52 118.3 . . ?
C47 C52 H52 118.3 . . ?
C58 C53 C54 115.0(3) . . ?
C58 C53 B 124.2(3) . . ?
C54 C53 B 120.9(3) . . ?
C55 C54 C53 122.6(3) . . ?
C55 C54 H54 118.7 . . ?
C53 C54 H54 118.7 . . ?
C56 C55 C54 120.3(3) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C57 119.3(3) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
C56 C57 C58 120.2(3) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C53 C58 C57 122.6(3) . . ?
C53 C58 H58 118.7 . . ?
C57 C58 H58 118.7 . . ?
C60 C59 C64 114.7(3) . . ?
C60 C59 B 123.0(3) . . ?
C64 C59 B 122.3(3) . . ?
C61 C60 C59 123.0(3) . . ?
C61 C60 H60 118.5 . . ?
C59 C60 H60 118.5 . . ?
C62 C61 C60 120.0(3) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C63 C62 C61 118.9(3) . . ?
C63 C62 H62 120.5 . . ?
C61 C62 H62 120.5 . . ?
C62 C63 C64 120.5(3) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C63 C64 C59 122.9(3) . . ?
C63 C64 H64 118.5 . . ?
C59 C64 H64 118.5 . . ?
O5 P5 C78 114.2(11) . . ?
O5 P5 C72 118.3(10) . . ?
C78 P5 C72 107.81(13) . . ?
O5 P5 C71 106.3(11) . . ?
C78 P5 C71 105.06(14) . . ?
C72 P5 C71 103.86(14) . . ?
C78 P5 S5 112.50(11) . . ?
C72 P5 S5 113.30(12) . . ?
C71 P5 S5 113.57(13) . . ?
C71 C71 P5 111.5(3) 3_666 . ?
C71 C71 H71A 109.3 3_666 . ?
P5 C71 H71A 109.3 . . ?
C71 C71 H71B 109.3 3_666 . ?
P5 C71 H71B 109.3 . . ?
H71A C71 H71B 108.0 . . ?
C73 C72 C77 119.5(3) . . ?
C73 C72 P5 119.0(2) . . ?
C77 C72 P5 121.5(2) . . ?
C72 C73 C74 120.2(3) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
C75 C74 C73 120.4(4) . . ?
C75 C74 H74 119.8 . . ?
C73 C74 H74 119.8 . . ?
C74 C75 C76 120.1(3) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C76 C77 120.2(4) . . ?
C75 C76 H76 119.9 . . ?
C77 C76 H76 119.9 . . ?
C76 C77 C72 119.6(3) . . ?
C76 C77 H77 120.2 . . ?
C72 C77 H77 120.2 . . ?
C79 C78 C83 118.6(3) . . ?
C79 C78 P5 122.9(2) . . ?
C83 C78 P5 118.5(2) . . ?
C80 C79 C78 120.7(3) . . ?
C80 C79 H79 119.6 . . ?
C78 C79 H79 119.6 . . ?
C81 C80 C79 120.2(3) . . ?
C81 C80 H80 119.9 . . ?
C79 C80 H80 119.9 . . ?
C82 C81 C80 119.8(3) . . ?
C82 C81 H81 120.1 . . ?
C80 C81 H81 120.1 . . ?
C81 C82 C83 120.1(3) . . ?
C81 C82 H82 120.0 . . ?
C83 C82 H82 120.0 . . ?
C78 C83 C82 120.6(3) . . ?
C78 C83 H83 119.7 . . ?
C82 C83 H83 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 P3 O1 C27 36.4(2) . . . . ?
S2 P3 O1 C27 158.8(2) . . . . ?
S1 P3 O1 C27 -86.6(2) . . . . ?
O1 P3 O2 C30 -172.8(3) . . . . ?
S2 P3 O2 C30 68.3(3) . . . . ?
S1 P3 O2 C30 -48.9(3) . . . . ?
O4 P4 O3 C33 -63.9(2) . . . . ?
S3 P4 O3 C33 172.59(17) . . . . ?
S4 P4 O3 C33 58.2(2) . . . . ?
O3 P4 O4 C36 177.1(2) . . . . ?
S3 P4 O4 C36 -65.1(2) . . . . ?
S4 P4 O4 C36 54.1(2) . . . . ?
C21 P2 C1 C2 173.27(18) . . . . ?
C15 P2 C1 C2 -78.6(2) . . . . ?
Co P2 C1 C2 44.21(19) . . . . ?
P2 C1 C2 P1 -57.9(2) . . . . ?
C9 P1 C2 C1 175.95(18) . . . . ?
C3 P1 C2 C1 -75.5(2) . . . . ?
Co P1 C2 C1 45.37(19) . . . . ?
C9 P1 C3 C4 95.3(2) . . . . ?
C2 P1 C3 C4 -13.7(3) . . . . ?
Co P1 C3 C4 -128.6(2) . . . . ?
C9 P1 C3 C8 -82.3(2) . . . . ?
C2 P1 C3 C8 168.8(2) . . . . ?
Co P1 C3 C8 53.9(2) . . . . ?
C8 C3 C4 C5 -0.7(4) . . . . ?
P1 C3 C4 C5 -178.3(2) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C4 C5 C6 C7 -0.4(5) . . . . ?
C5 C6 C7 C8 -0.3(5) . . . . ?
C6 C7 C8 C3 0.5(4) . . . . ?
C4 C3 C8 C7 0.0(4) . . . . ?
P1 C3 C8 C7 177.6(2) . . . . ?
C2 P1 C9 C14 147.2(2) . . . . ?
C3 P1 C9 C14 37.3(2) . . . . ?
Co P1 C9 C14 -93.8(2) . . . . ?
C2 P1 C9 C10 -29.0(3) . . . . ?
C3 P1 C9 C10 -138.9(2) . . . . ?
Co P1 C9 C10 90.1(2) . . . . ?
C14 C9 C10 C11 0.2(4) . . . . ?
P1 C9 C10 C11 176.4(2) . . . . ?
C9 C10 C11 C12 0.3(5) . . . . ?
C10 C11 C12 C13 -0.5(5) . . . . ?
C11 C12 C13 C14 0.1(5) . . . . ?
C10 C9 C14 C13 -0.6(4) . . . . ?
P1 C9 C14 C13 -176.8(2) . . . . ?
C12 C13 C14 C9 0.4(5) . . . . ?
C1 P2 C15 C16 -16.7(3) . . . . ?
C21 P2 C15 C16 91.9(3) . . . . ?
Co P2 C15 C16 -132.6(2) . . . . ?
C1 P2 C15 C20 166.5(2) . . . . ?
C21 P2 C15 C20 -84.9(3) . . . . ?
Co P2 C15 C20 50.6(3) . . . . ?
C20 C15 C16 C17 0.1(5) . . . . ?
P2 C15 C16 C17 -176.8(3) . . . . ?
C15 C16 C17 C18 0.5(5) . . . . ?
C16 C17 C18 C19 -0.5(6) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C18 C19 C20 C15 0.5(5) . . . . ?
C16 C15 C20 C19 -0.6(5) . . . . ?
P2 C15 C20 C19 176.3(2) . . . . ?
C1 P2 C21 C22 -27.4(3) . . . . ?
C15 P2 C21 C22 -136.7(2) . . . . ?
Co P2 C21 C22 91.1(2) . . . . ?
C1 P2 C21 C26 150.7(2) . . . . ?
C15 P2 C21 C26 41.4(3) . . . . ?
Co P2 C21 C26 -90.8(2) . . . . ?
C26 C21 C22 C23 -2.0(5) . . . . ?
P2 C21 C22 C23 176.2(3) . . . . ?
C21 C22 C23 C24 1.9(5) . . . . ?
C22 C23 C24 C25 -0.6(5) . . . . ?
C23 C24 C25 C26 -0.5(5) . . . . ?
C24 C25 C26 C21 0.4(5) . . . . ?
C22 C21 C26 C25 0.8(4) . . . . ?
P2 C21 C26 C25 -177.3(2) . . . . ?
P3 O1 C27 C28 69.0(3) . . . . ?
P3 O1 C27 C29 -169.8(2) . . . . ?
P3 O2 C30 C32 -100.5(3) . . . . ?
P3 O2 C30 C31 137.1(3) . . . . ?
P4 O3 C33 C34A -114(2) . . . . ?
P4 O3 C33 C35 101.6(3) . . . . ?
P4 O3 C33 C34 -143.3(9) . . . . ?
P4 O4 C36 C38 -116.6(2) . . . . ?
P4 O4 C36 C37 120.8(2) . . . . ?
C59 B C41 C46 -90.8(3) . . . . ?
C47 B C41 C46 30.3(4) . . . . ?
C53 B C41 C46 149.7(3) . . . . ?
C59 B C41 C42 87.0(3) . . . . ?
C47 B C41 C42 -151.8(3) . . . . ?
C53 B C41 C42 -32.4(4) . . . . ?
C46 C41 C42 C43 -1.5(5) . . . . ?
B C41 C42 C43 -179.6(3) . . . . ?
C41 C42 C43 C44 0.4(5) . . . . ?
C42 C43 C44 C45 1.1(5) . . . . ?
C43 C44 C45 C46 -1.2(5) . . . . ?
C42 C41 C46 C45 1.4(4) . . . . ?
B C41 C46 C45 179.4(3) . . . . ?
C44 C45 C46 C41 0.0(5) . . . . ?
C59 B C47 C52 -153.9(2) . . . . ?
C41 B C47 C52 85.8(3) . . . . ?
C53 B C47 C52 -34.0(4) . . . . ?
C59 B C47 C48 31.1(3) . . . . ?
C41 B C47 C48 -89.1(3) . . . . ?
C53 B C47 C48 151.0(2) . . . . ?
C52 C47 C48 C49 0.0(4) . . . . ?
B C47 C48 C49 175.4(3) . . . . ?
C47 C48 C49 C50 -0.7(4) . . . . ?
C48 C49 C50 C51 0.4(4) . . . . ?
C49 C50 C51 C52 0.7(4) . . . . ?
C50 C51 C52 C47 -1.4(5) . . . . ?
C48 C47 C52 C51 1.1(4) . . . . ?
B C47 C52 C51 -174.3(3) . . . . ?
C59 B C53 C58 17.6(4) . . . . ?
C41 B C53 C58 137.7(3) . . . . ?
C47 B C53 C58 -103.7(3) . . . . ?
C59 B C53 C54 -163.3(2) . . . . ?
C41 B C53 C54 -43.3(4) . . . . ?
C47 B C53 C54 75.3(3) . . . . ?
C58 C53 C54 C55 1.4(4) . . . . ?
B C53 C54 C55 -177.7(3) . . . . ?
C53 C54 C55 C56 -1.3(5) . . . . ?
C54 C55 C56 C57 0.4(5) . . . . ?
C55 C56 C57 C58 0.4(5) . . . . ?
C54 C53 C58 C57 -0.7(4) . . . . ?
B C53 C58 C57 178.4(3) . . . . ?
C56 C57 C58 C53 -0.2(4) . . . . ?
C41 B C59 C60 -26.8(4) . . . . ?
C47 B C59 C60 -146.2(3) . . . . ?
C53 B C59 C60 93.5(3) . . . . ?
C41 B C59 C64 155.7(3) . . . . ?
C47 B C59 C64 36.3(3) . . . . ?
C53 B C59 C64 -84.0(3) . . . . ?
C64 C59 C60 C61 0.9(4) . . . . ?
B C59 C60 C61 -176.8(3) . . . . ?
C59 C60 C61 C62 -0.1(5) . . . . ?
C60 C61 C62 C63 -0.5(5) . . . . ?
C61 C62 C63 C64 0.4(5) . . . . ?
C62 C63 C64 C59 0.4(5) . . . . ?
C60 C59 C64 C63 -1.0(4) . . . . ?
B C59 C64 C63 176.7(3) . . . . ?
O5 P5 C71 C71 -58.2(11) . . . 3_666 ?
C78 P5 C71 C71 63.1(4) . . . 3_666 ?
C72 P5 C71 C71 176.3(3) . . . 3_666 ?
S5 P5 C71 C71 -60.2(4) . . . 3_666 ?
O5 P5 C72 C73 -0.8(13) . . . . ?
C78 P5 C72 C73 -132.2(2) . . . . ?
C71 P5 C72 C73 116.7(3) . . . . ?
S5 P5 C72 C73 -7.0(3) . . . . ?
O5 P5 C72 C77 -178.8(13) . . . . ?
C78 P5 C72 C77 49.8(3) . . . . ?
C71 P5 C72 C77 -61.3(3) . . . . ?
S5 P5 C72 C77 175.0(2) . . . . ?
C77 C72 C73 C74 0.3(5) . . . . ?
P5 C72 C73 C74 -177.7(3) . . . . ?
C72 C73 C74 C75 0.5(5) . . . . ?
C73 C74 C75 C76 -0.9(6) . . . . ?
C74 C75 C76 C77 0.5(5) . . . . ?
C75 C76 C77 C72 0.3(5) . . . . ?
C73 C72 C77 C76 -0.7(5) . . . . ?
P5 C72 C77 C76 177.3(2) . . . . ?
O5 P5 C78 C79 147.9(12) . . . . ?
C72 P5 C78 C79 -78.5(3) . . . . ?
C71 P5 C78 C79 31.8(3) . . . . ?
S5 P5 C78 C79 155.8(2) . . . . ?
O5 P5 C78 C83 -31.8(12) . . . . ?
C72 P5 C78 C83 101.8(2) . . . . ?
C71 P5 C78 C83 -147.8(2) . . . . ?
S5 P5 C78 C83 -23.8(2) . . . . ?
C83 C78 C79 C80 -0.7(5) . . . . ?
P5 C78 C79 C80 179.7(3) . . . . ?
C78 C79 C80 C81 0.1(5) . . . . ?
C79 C80 C81 C82 0.3(5) . . . . ?
C80 C81 C82 C83 -0.1(5) . . . . ?
C79 C78 C83 C82 0.9(4) . . . . ?
P5 C78 C83 C82 -179.5(2) . . . . ?
C81 C82 C83 C78 -0.5(4) . . . . ?

_refine_diff_density_max         1.293
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.092

