# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_em34
_database_code_depnum_ccdc_archive 'CCDC 2281826'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2023-07-16 deposited with the CCDC.	2023-10-11 downloaded from the CCDC.
;
_audit_creation_date             2023-03-01
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.01.27 svn.rdd5efbe3 for OlexSys, GUI svn.r6708)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
?
?
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H3 Co6 O17 P'
_chemical_formula_sum            'C19 H3 Co6 O17 P'
_chemical_formula_weight         887.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   12.1777(2)
_cell_length_b                   14.2641(2)
_cell_length_c                   16.3093(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.715(2)
_cell_angle_gamma                90
_cell_volume                     2683.20(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4587
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      34.984
_cell_measurement_theta_min      4.451
_shelx_estimated_absorpt_T_max   0.602
_shelx_estimated_absorpt_T_min   0.453
_exptl_absorpt_coefficient_mu    3.763
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1720
_exptl_crystal_recrystallization_method 
'The material was recrystallised from n-hexane by by cooling to +5 degrees'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22840
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.984
_diffrn_reflns_theta_min         2.324
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Oxford Diffraction, Gemini R Ultra'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7790
_reflns_number_total             10854
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR97 (Burla et al., 2007)'
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         10854
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0251
_refine_ls_restrained_S_all      0.906
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0239P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0531
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.05656(13) 0.57860(12) 0.37629(11) 0.0224(3) Uani 1 1 d . . . . .
C2 C 0.04489(13) 0.76874(11) 0.37189(11) 0.0226(3) Uani 1 1 d . . . . .
C3 C -0.10589(13) 0.66991(11) 0.23434(10) 0.0204(3) Uani 1 1 d . . . . .
C4 C 0.22941(15) 0.77532(11) 0.14068(11) 0.0246(3) Uani 1 1 d . . . . .
C5 C 0.12862(13) 0.87250(11) 0.24192(11) 0.0207(3) Uani 1 1 d . . . . .
C6 C -0.01147(14) 0.77054(11) 0.09924(11) 0.0230(3) Uani 1 1 d . . . . .
C7 C 0.22813(13) 0.56121(10) 0.13912(10) 0.0183(3) Uani 1 1 d . . . . .
C8 C 0.14310(12) 0.47186(11) 0.25191(10) 0.0184(3) Uani 1 1 d . . . . .
C9 C -0.01349(13) 0.56250(11) 0.10691(11) 0.0220(3) Uani 1 1 d . . . . .
C10 C 0.45164(11) 0.57429(10) 0.33357(9) 0.0156(3) Uani 1 1 d . . . . .
C11 C 0.37878(12) 0.60356(10) 0.47763(10) 0.0169(3) Uani 1 1 d . . . . .
C12 C 0.36626(12) 0.79737(10) 0.42842(10) 0.0164(3) Uani 1 1 d . . . . .
C13 C 0.53280(12) 0.67286(11) 0.22364(10) 0.0197(3) Uani 1 1 d . . . . .
C14 C 0.69980(12) 0.60835(11) 0.37417(10) 0.0190(3) Uani 1 1 d . . . . .
C15 C 0.63711(13) 0.80104(11) 0.34963(11) 0.0211(3) Uani 1 1 d . . . . .
C16 C 0.58713(13) 0.89235(11) 0.48930(11) 0.0197(3) Uani 1 1 d . . . . .
C17 C 0.43674(13) 0.90281(11) 0.31700(11) 0.0205(3) Uani 1 1 d . . . . .
C18 C 0.56072(12) 0.69985(10) 0.45434(10) 0.0150(3) Uani 1 1 d . . . . .
C19 C 0.63683(12) 0.67307(10) 0.54292(10) 0.0196(3) Uani 1 1 d . . . . .
H19A H 0.604381 0.698263 0.586118 0.029 Uiso 1 1 calc R U . . .
H19B H 0.714684 0.698802 0.553019 0.029 Uiso 1 1 calc R U . . .
H19C H 0.641345 0.604599 0.547706 0.029 Uiso 1 1 calc R U . . .
Co1 Co 0.04746(2) 0.67264(2) 0.30050(2) 0.01449(4) Uani 1 1 d . . . . .
Co2 Co 0.12076(2) 0.75970(2) 0.19195(2) 0.01490(4) Uani 1 1 d . . . . .
Co3 Co 0.12353(2) 0.58167(2) 0.19500(2) 0.01373(4) Uani 1 1 d . . . . .
Co4 Co 0.40022(2) 0.67458(2) 0.39515(2) 0.01224(4) Uani 1 1 d . . . . .
Co5 Co 0.56770(2) 0.67346(2) 0.34107(2) 0.01427(4) Uani 1 1 d . . . . .
Co6 Co 0.51454(2) 0.81832(2) 0.39942(2) 0.01518(4) Uani 1 1 d . . . . .
O1 O 0.06353(11) 0.51980(9) 0.42449(9) 0.0380(3) Uani 1 1 d . . . . .
O2 O 0.03957(11) 0.82779(9) 0.41708(9) 0.0359(3) Uani 1 1 d . . . . .
O3 O -0.20133(10) 0.66927(8) 0.19516(9) 0.0316(3) Uani 1 1 d . . . . .
O4 O 0.29917(12) 0.78430(10) 0.10939(10) 0.0439(4) Uani 1 1 d . . . . .
O5 O 0.13325(10) 0.94435(8) 0.27354(8) 0.0294(3) Uani 1 1 d . . . . .
O6 O -0.08979(11) 0.77723(10) 0.03910(8) 0.0373(3) Uani 1 1 d . . . . .
O7 O 0.29525(10) 0.54816(8) 0.10621(8) 0.0270(3) Uani 1 1 d . . . . .
O8 O 0.15456(10) 0.40289(8) 0.28861(8) 0.0269(3) Uani 1 1 d . . . . .
O9 O -0.09612(10) 0.55039(9) 0.05116(8) 0.0346(3) Uani 1 1 d . . . . .
O10 O 0.42732(9) 0.49926(7) 0.30720(7) 0.0210(2) Uani 1 1 d . . . . .
O11 O 0.36665(11) 0.55639(8) 0.52982(8) 0.0310(3) Uani 1 1 d . . . . .
O12 O 0.30202(9) 0.84232(7) 0.45047(8) 0.0229(2) Uani 1 1 d . . . . .
O13 O 0.51393(10) 0.67097(9) 0.15107(8) 0.0310(3) Uani 1 1 d . . . . .
O14 O 0.78550(9) 0.56924(8) 0.39356(8) 0.0286(3) Uani 1 1 d . . . . .
O15 O 0.71271(11) 0.83789(8) 0.33382(9) 0.0336(3) Uani 1 1 d . . . . .
O16 O 0.63276(10) 0.94053(8) 0.54467(8) 0.0287(3) Uani 1 1 d . . . . .
O17 O 0.38498(10) 0.95471(9) 0.26796(9) 0.0336(3) Uani 1 1 d . . . . .
P1 P 0.22604(3) 0.67284(2) 0.29869(2) 0.01235(7) 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 Co1 1.8034(17) . ?
C1 O1 1.1339(19) . ?
C2 Co1 1.8053(17) . ?
C2 O2 1.1347(19) . ?
C3 Co1 1.8331(15) . ?
C3 O3 1.1325(18) . ?
C4 Co2 1.7916(17) . ?
C4 O4 1.130(2) . ?
C5 Co2 1.7923(16) . ?
C5 O5 1.1405(18) . ?
C6 Co2 1.8278(16) . ?
C6 O6 1.1315(19) . ?
C7 Co3 1.8119(16) . ?
C7 O7 1.1281(18) . ?
C8 Co3 1.7971(16) . ?
C8 O8 1.1367(18) . ?
C9 Co3 1.8397(16) . ?
C9 O9 1.1322(18) . ?
C10 Co4 1.9624(15) . ?
C10 Co5 1.9755(14) . ?
C10 O10 1.1559(17) . ?
C11 Co4 1.7691(16) . ?
C11 O11 1.1312(18) . ?
C12 Co4 1.9176(15) . ?
C12 Co6 2.0301(15) . ?
C12 O12 1.1544(18) . ?
C13 Co5 1.8239(16) . ?
C13 O13 1.1313(19) . ?
C14 Co5 1.7845(15) . ?
C14 O14 1.1352(17) . ?
C15 Co5 1.9925(16) . ?
C15 Co6 1.9303(16) . ?
C15 O15 1.1588(19) . ?
C16 Co6 1.7927(16) . ?
C16 O16 1.1291(18) . ?
C17 Co6 1.8275(16) . ?
C17 O17 1.1232(18) . ?
C18 C19 1.494(2) . ?
C18 Co4 1.9160(14) . ?
C18 Co5 1.9136(15) . ?
C18 Co6 1.9107(14) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
Co1 Co2 2.5469(3) . ?
Co1 Co3 2.5545(3) . ?
Co1 P1 2.1843(4) . ?
Co2 Co3 2.5400(3) . ?
Co2 P1 2.1856(4) . ?
Co3 P1 2.1806(4) . ?
Co4 Co5 2.4682(3) . ?
Co4 Co6 2.4665(3) . ?
Co4 P1 2.1984(4) . ?
Co5 Co6 2.4474(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Co1 179.21(16) . . ?
O2 C2 Co1 177.44(15) . . ?
O3 C3 Co1 178.23(15) . . ?
O4 C4 Co2 178.86(17) . . ?
O5 C5 Co2 179.77(18) . . ?
O6 C6 Co2 176.39(16) . . ?
O7 C7 Co3 178.34(14) . . ?
O8 C8 Co3 179.01(14) . . ?
O9 C9 Co3 178.10(16) . . ?
Co4 C10 Co5 77.63(5) . . ?
O10 C10 Co4 141.23(12) . . ?
O10 C10 Co5 141.14(12) . . ?
O11 C11 Co4 178.25(14) . . ?
Co4 C12 Co6 77.28(5) . . ?
O12 C12 Co4 145.55(12) . . ?
O12 C12 Co6 137.15(12) . . ?
O13 C13 Co5 178.01(14) . . ?
O14 C14 Co5 177.43(15) . . ?
Co6 C15 Co5 77.18(6) . . ?
O15 C15 Co5 138.44(13) . . ?
O15 C15 Co6 144.34(13) . . ?
O16 C16 Co6 178.49(14) . . ?
O17 C17 Co6 176.85(14) . . ?
C19 C18 Co4 130.92(11) . . ?
C19 C18 Co5 132.62(11) . . ?
C19 C18 Co6 132.63(11) . . ?
Co5 C18 Co4 80.26(6) . . ?
Co6 C18 Co4 80.26(5) . . ?
Co6 C18 Co5 79.58(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1 Co1 C2 97.62(7) . . ?
C1 Co1 C3 102.39(7) . . ?
C1 Co1 Co2 151.76(5) . . ?
C1 Co1 Co3 97.36(5) . . ?
C1 Co1 P1 99.66(5) . . ?
C2 Co1 C3 99.82(7) . . ?
C2 Co1 Co2 99.24(5) . . ?
C2 Co1 Co3 154.86(5) . . ?
C2 Co1 P1 103.36(5) . . ?
C3 Co1 Co2 96.85(5) . . ?
C3 Co1 Co3 96.53(5) . . ?
C3 Co1 P1 145.36(5) . . ?
Co2 Co1 Co3 59.722(8) . . ?
P1 Co1 Co2 54.375(11) . . ?
P1 Co1 Co3 54.114(11) . . ?
C4 Co2 C5 99.26(7) . . ?
C4 Co2 C6 100.95(8) . . ?
C4 Co2 Co1 149.44(5) . . ?
C4 Co2 Co3 97.26(5) . . ?
C4 Co2 P1 96.31(5) . . ?
C5 Co2 C6 101.81(7) . . ?
C5 Co2 Co1 95.80(5) . . ?
C5 Co2 Co3 152.90(5) . . ?
C5 Co2 P1 102.39(5) . . ?
C6 Co2 Co1 101.77(5) . . ?
C6 Co2 Co3 95.94(5) . . ?
C6 Co2 P1 147.44(5) . . ?
Co3 Co2 Co1 60.288(8) . . ?
P1 Co2 Co1 54.328(11) . . ?
P1 Co2 Co3 54.336(11) . . ?
C7 Co3 C9 101.02(7) . . ?
C7 Co3 Co1 152.37(5) . . ?
C7 Co3 Co2 99.10(5) . . ?
C7 Co3 P1 99.57(5) . . ?
C8 Co3 C7 96.97(7) . . ?
C8 Co3 C9 102.16(7) . . ?
C8 Co3 Co1 96.40(5) . . ?
C8 Co3 Co2 151.67(5) . . ?
C8 Co3 P1 99.86(5) . . ?
C9 Co3 Co1 99.64(5) . . ?
C9 Co3 Co2 97.48(5) . . ?
C9 Co3 P1 147.60(5) . . ?
Co2 Co3 Co1 59.991(8) . . ?
P1 Co3 Co1 54.249(11) . . ?
P1 Co3 Co2 54.521(11) . . ?
C10 Co4 Co5 51.43(4) . . ?
C10 Co4 Co6 110.52(4) . . ?
C10 Co4 P1 91.06(4) . . ?
C11 Co4 C10 96.94(6) . . ?
C11 Co4 C12 102.12(6) . . ?
C11 Co4 C18 95.75(7) . . ?
C11 Co4 Co5 127.48(5) . . ?
C11 Co4 Co6 132.39(5) . . ?
C11 Co4 P1 101.17(5) . . ?
C12 Co4 C10 160.72(6) . . ?
C12 Co4 Co5 112.65(4) . . ?
C12 Co4 Co6 53.40(4) . . ?
C12 Co4 P1 88.09(4) . . ?
C18 Co4 C10 87.34(6) . . ?
C18 Co4 C12 87.90(6) . . ?
C18 Co4 Co5 49.83(4) . . ?
C18 Co4 Co6 49.77(4) . . ?
C18 Co4 P1 163.07(5) . . ?
Co6 Co4 Co5 59.465(8) . . ?
P1 Co4 Co5 117.541(13) . . ?
P1 Co4 Co6 115.836(13) . . ?
C10 Co5 C15 159.61(6) . . ?
C10 Co5 Co4 50.95(4) . . ?
C10 Co5 Co6 110.81(4) . . ?
C13 Co5 C10 90.61(6) . . ?
C13 Co5 C15 91.63(7) . . ?
C13 Co5 C18 161.27(6) . . ?
C13 Co5 Co4 115.75(5) . . ?
C13 Co5 Co6 114.25(5) . . ?
C14 Co5 C10 101.75(6) . . ?
C14 Co5 C13 101.48(7) . . ?
C14 Co5 C15 97.65(6) . . ?
C14 Co5 C18 97.20(7) . . ?
C14 Co5 Co4 131.55(5) . . ?
C14 Co5 Co6 130.32(5) . . ?
C15 Co5 Co4 110.46(5) . . ?
C15 Co5 Co6 50.27(5) . . ?
C18 Co5 C10 87.03(6) . . ?
C18 Co5 C15 84.37(6) . . ?
C18 Co5 Co4 49.91(4) . . ?
C18 Co5 Co6 50.16(4) . . ?
Co6 Co5 Co4 60.233(8) . . ?
C12 Co6 Co4 49.32(4) . . ?
C12 Co6 Co5 109.41(4) . . ?
C15 Co6 C12 160.89(6) . . ?
C15 Co6 Co4 112.81(5) . . ?
C15 Co6 Co5 52.55(5) . . ?
C16 Co6 C12 97.95(6) . . ?
C16 Co6 C15 100.03(7) . . ?
C16 Co6 C17 102.49(7) . . ?
C16 Co6 C18 98.27(6) . . ?
C16 Co6 Co4 129.68(5) . . ?
C16 Co6 Co5 133.84(5) . . ?
C17 Co6 C12 88.77(6) . . ?
C17 Co6 C15 93.62(7) . . ?
C17 Co6 C18 158.94(7) . . ?
C17 Co6 Co4 111.88(5) . . ?
C17 Co6 Co5 114.22(5) . . ?
C18 Co6 C12 84.88(6) . . ?
C18 Co6 C15 86.17(6) . . ?
C18 Co6 Co4 49.96(4) . . ?
C18 Co6 Co5 50.26(4) . . ?
Co5 Co6 Co4 60.302(8) . . ?
Co1 P1 Co2 71.297(13) . . ?
Co1 P1 Co4 136.597(19) . . ?
Co2 P1 Co4 138.441(19) . . ?
Co3 P1 Co1 71.637(13) . . ?
Co3 P1 Co2 71.143(13) . . ?
Co3 P1 Co4 137.945(18) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Instruments CryoJet'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_rue016
_database_code_depnum_ccdc_archive 'CCDC 2281828'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2023-07-16 deposited with the CCDC.	2023-10-11 downloaded from the CCDC.
;
_audit_creation_date             2023-03-01
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.01.27 svn.rdd5efbe3 for OlexSys, GUI svn.r6708)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H9 Fe4 O13 P1'
_chemical_formula_sum            'C18 H9 Fe4 O13 P'
_chemical_formula_weight         687.62
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c'
_space_group_name_Hall           'R 3 -2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   8.7479(4)
_cell_length_b                   8.7479(4)
_cell_length_c                   54.779(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3630.4(4)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    3922
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      76.5220
_cell_measurement_theta_min      4.8398
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    20.073
_exptl_absorpt_correction_T_max  0.290
_exptl_absorpt_correction_T_min  0.146
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_number            6850
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.722
_diffrn_reflns_theta_min         4.844
_diffrn_ambient_temperature      123.0(10)
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -75.00   38.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.9564   77.0000   60.0000 113

#__ type_ start__ end____ width___ exp.time_
  2 omega  -72.00   38.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.9564   77.0000  -60.0000 110

#__ type_ start__ end____ width___ exp.time_
  3 omega  -75.00   38.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.9564   77.0000 -180.0000 113

#__ type_ start__ end____ width___ exp.time_
  4 omega   77.00  140.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -80.0000  -42.0000 63

#__ type_ start__ end____ width___ exp.time_
  5 omega   65.00  124.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -80.0000  174.0000 59

#__ type_ start__ end____ width___ exp.time_
  6 omega   82.00  126.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -150.0000 44

#__ type_ start__ end____ width___ exp.time_
  7 omega   33.00   60.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -80.0000  174.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega   85.00  154.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  -90.0000 69

#__ type_ start__ end____ width___ exp.time_
  9 omega   85.00  152.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  150.0000 67

#__ type_ start__ end____ width___ exp.time_
 10 omega   86.00  158.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000    0.0000 72

#__ type_ start__ end____ width___ exp.time_
 11 omega   89.00  116.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 12 omega  127.00  156.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  120.0000 29

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00  144.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -80.0000   77.0000 106

#__ type_ start__ end____ width___ exp.time_
 14 omega   33.00   59.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -80.0000  -42.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   41.00   77.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -120.0000 36

#__ type_ start__ end____ width___ exp.time_
 16 omega   85.00  149.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000   60.0000 64

#__ type_ start__ end____ width___ exp.time_
 17 omega   69.00  147.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -80.0000  -94.0000 78
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_full    0.935
_reflns_Friedel_fraction_max     0.913
_reflns_number_gt                1575
_reflns_number_total             1623
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR97 (Burla et al., 2007)'
_refine_diff_density_max         1.478
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 
;
 Flack x determined using 727 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1623
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0971P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1086
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Fe Fe 0.666667 0.333333 0.37600(2) 0.0173(4) Uani 1 3 d S T P . .
Fe1 Fe 0.66171(11) 0.50020(10) 0.30606(2) 0.0153(3) Uani 1 1 d . . . . .
P P 0.666667 0.333333 0.33617(4) 0.0136(5) Uani 1 3 d S T P . .
C8 C 0.8473(8) 0.4754(9) 0.24394(11) 0.0278(13) Uani 1 1 d . . . . .
H8A H 0.839296 0.482590 0.226174 0.042 Uiso 1 1 calc R U . . .
H8B H 0.937106 0.443550 0.247928 0.042 Uiso 1 1 calc R U . . .
H8C H 0.880158 0.590013 0.251245 0.042 Uiso 1 1 calc R U . . .
C7 C 0.666667 0.333333 0.25415(18) 0.022(2) Uani 1 3 d S T P . .
C6 C 0.666667 0.333333 0.28172(17) 0.0122(15) Uani 1 3 d S T P . .
C C 0.9007(9) 0.4903(9) 0.37519(12) 0.0308(14) Uani 1 1 d . . . . .
O4 O 1.0483(7) 0.5879(9) 0.37435(12) 0.0483(15) Uani 1 1 d . . . . .
C2 C 0.4412(8) 0.4608(8) 0.30734(11) 0.0219(10) Uani 1 1 d . . . . .
C3 C 0.7388(8) 0.6741(8) 0.28297(11) 0.0248(12) Uani 1 1 d . . . . .
C5 C 0.7527(8) 0.6736(8) 0.32945(10) 0.0219(11) Uani 1 1 d . . . . .
O9 O 0.666667 0.333333 0.42946(16) 0.041(2) Uani 1 3 d S T P . .
O1 O 0.8073(7) 0.7819(7) 0.34341(10) 0.0344(11) Uani 1 1 d . . . . .
O2 O 0.7810(8) 0.7911(7) 0.27059(10) 0.0356(11) Uani 1 1 d . . . . .
O3 O 0.3033(6) 0.4396(7) 0.30883(10) 0.0326(11) Uani 1 1 d . . . . .
C10 C 0.666667 0.333333 0.4089(2) 0.029(2) Uani 1 3 d S T P . .


_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
Fe P 2.182(2) . ?
Fe C 1.808(7) 2_655 ?
Fe C 1.808(7) 3_665 ?
Fe C 1.808(7) . ?
Fe C10 1.800(12) . ?
Fe1 Fe1 2.5667(12) 2_655 ?
Fe1 Fe1 2.5668(12) 3_665 ?
Fe1 P 2.2174(18) . ?
Fe1 C6 1.994(7) . ?
Fe1 C2 1.783(6) . ?
Fe1 C3 1.829(6) . ?
Fe1 C5 1.836(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C7 1.546(7) . ?
C7 C6 1.510(14) . ?
C O4 1.139(9) . ?
C2 O3 1.128(8) . ?
C3 O2 1.125(8) . ?
C5 O1 1.121(8) . ?
O9 C10 1.129(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
C Fe P 88.6(2) 3_665 . ?
C Fe P 88.6(2) 2_655 . ?
C Fe P 88.6(2) . . ?
C Fe C 119.94(2) 3_665 2_655 ?
C Fe C 119.94(2) . 2_655 ?
C Fe C 119.94(2) 3_665 . ?
C10 Fe P 180.0 . . ?
C10 Fe C 91.4(2) . . ?
C10 Fe C 91.4(2) . 3_665 ?
C10 Fe C 91.4(2) . 2_655 ?
Fe1 Fe1 Fe1 59.999(1) 2_655 3_665 ?
P Fe1 Fe1 54.64(3) . 3_665 ?
P Fe1 Fe1 54.64(3) . 2_655 ?
C6 Fe1 Fe1 49.93(16) . 3_665 ?
C6 Fe1 Fe1 49.93(16) . 2_655 ?
C6 Fe1 P 90.0(2) . . ?
C2 Fe1 Fe1 81.8(2) . 2_655 ?
C2 Fe1 Fe1 141.7(2) . 3_665 ?
C2 Fe1 P 102.6(2) . . ?
C2 Fe1 C6 107.6(2) . . ?
C2 Fe1 C3 95.8(3) . . ?
C2 Fe1 C5 96.5(3) . . ?
C3 Fe1 Fe1 136.2(2) . 2_655 ?
C3 Fe1 Fe1 112.7(2) . 3_665 ?
C3 Fe1 P 160.4(2) . . ?
C3 Fe1 C6 90.7(3) . . ?
C3 Fe1 C5 88.2(3) . . ?
C5 Fe1 Fe1 108.91(18) . 3_665 ?
C5 Fe1 Fe1 135.64(19) . 2_655 ?
C5 Fe1 P 83.20(19) . . ?
C5 Fe1 C6 155.90(19) . . ?
Fe P Fe1 138.06(4) . 3_665 ?
Fe P Fe1 138.06(4) . 2_655 ?
Fe P Fe1 138.06(4) . . ?
Fe1 P Fe1 70.73(7) 3_665 . ?
Fe1 P Fe1 70.73(7) 3_665 2_655 ?
Fe1 P Fe1 70.73(7) 2_655 . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
C8 C7 C8 107.7(5) . 2_655 ?
C8 C7 C8 107.7(5) 3_665 . ?
C8 C7 C8 107.7(5) 3_665 2_655 ?
C6 C7 C8 111.2(4) . . ?
C6 C7 C8 111.2(4) . 2_655 ?
C6 C7 C8 111.2(4) . 3_665 ?
Fe1 C6 Fe1 80.1(3) 3_665 2_655 ?
Fe1 C6 Fe1 80.1(3) . 3_665 ?
Fe1 C6 Fe1 80.1(3) . 2_655 ?
C7 C6 Fe1 132.0(2) . 3_665 ?
C7 C6 Fe1 132.0(2) . 2_655 ?
C7 C6 Fe1 132.0(2) . . ?
O4 C Fe 178.9(7) . . ?
O3 C2 Fe1 177.6(6) . . ?
O2 C3 Fe1 172.1(6) . . ?
O1 C5 Fe1 178.4(6) . . ?
O9 C10 Fe 180.0 . . ?

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
C8 C7 C6 Fe1 -166.8(3) 3_665 . . . ?
C8 C7 C6 Fe1 -166.8(3) 2_655 . . 3_665 ?
C8 C7 C6 Fe1 73.2(3) 3_665 . . 3_665 ?
C8 C7 C6 Fe1 -46.8(3) . . . 3_665 ?
C8 C7 C6 Fe1 -46.8(3) 3_665 . . 2_655 ?
C8 C7 C6 Fe1 -166.8(3) . . . 2_655 ?
C8 C7 C6 Fe1 73.2(3) . . . . ?
C8 C7 C6 Fe1 73.2(3) 2_655 . . 2_655 ?
C8 C7 C6 Fe1 -46.8(3) 2_655 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ap_abs
_database_code_depnum_ccdc_archive 'CCDC 2281827'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2023-07-16 deposited with the CCDC.	2023-10-11 downloaded from the CCDC.
;
_audit_creation_date             2023-03-01
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.01.27 svn.rdd5efbe3 for OlexSys, GUI svn.r6708)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H7 Co6 O17 P'
_chemical_formula_sum            'C21 H7 Co6 O17 P'
_chemical_formula_weight         915.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6531(4)
_cell_length_b                   11.1862(5)
_cell_length_c                   17.1189(8)
_cell_angle_alpha                88.761(4)
_cell_angle_beta                 79.668(4)
_cell_angle_gamma                68.320(4)
_cell_volume                     1513.04(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4222
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      72.6450
_cell_measurement_theta_min      4.2490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    26.350
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.126
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             892
_exptl_crystal_preparation       'Crystallized from concentrated hexanes'
_exptl_crystal_recrystallization_method 
'The material was recrystallised from hexane by cooling to -30 degrees'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9638
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         72.701
_diffrn_reflns_theta_min         4.258
_diffrn_ambient_temperature      123(1)
_diffrn_detector_area_resol_mean 10.3546
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -118.00  -13.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9564  -77.0000 -180.0000 105

#__ type_ start__ end____ width___ exp.time_
  2 omega  -19.00   75.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9564  -77.0000   30.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega  -38.00   67.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9564  -77.0000  -90.0000 105

#__ type_ start__ end____ width___ exp.time_
  4 omega   66.00  120.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      105.4017  -77.0000  -45.0000 54

#__ type_ start__ end____ width___ exp.time_
  5 omega   27.00   53.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      105.4017  -79.0000   57.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   64.00  126.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      105.4017  -79.0000   57.0000 62

#__ type_ start__ end____ width___ exp.time_
  7 omega   77.00  114.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      105.4017  -80.0000 -112.0000 37

#__ type_ start__ end____ width___ exp.time_
  8 omega  104.00  131.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      105.4017  -15.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
  9 omega   31.00   74.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      105.4017  -45.0000   90.0000 43

#__ type_ start__ end____ width___ exp.time_
 10 omega   32.00   69.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      105.4017  -45.0000 -120.0000 37

#__ type_ start__ end____ width___ exp.time_
 11 omega   79.00  133.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      105.4017   45.0000   30.0000 54

#__ type_ start__ end____ width___ exp.time_
 12 omega   31.00   58.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      105.4017  -45.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
 13 omega   46.00   77.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      105.4017  -45.0000   30.0000 31

#__ type_ start__ end____ width___ exp.time_
 14 omega   19.00  140.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      105.4017    0.0000 -180.0000 121

#__ type_ start__ end____ width___ exp.time_
 15 omega   26.00   54.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      105.4017  -80.0000 -112.0000 28

#__ type_ start__ end____ width___ exp.time_
 16 omega   22.00   99.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      105.4017  -15.0000  120.0000 77

#__ type_ start__ end____ width___ exp.time_
 17 omega   28.00   60.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      105.4017  -77.0000  -45.0000 32

#__ type_ start__ end____ width___ exp.time_
 18 omega   26.00  109.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      105.4017  -80.0000 -170.0000 83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4440
_reflns_number_total             5743
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5743
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      0.933
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0688P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1074
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.69595(8) -0.03391(6) 0.82249(4) 0.01413(15) Uani 1 1 d . . . . .
Co6 Co 0.34887(8) 0.17664(6) 0.68902(4) 0.01509(15) Uani 1 1 d . . . . .
Co2 Co 0.96714(8) -0.20480(6) 0.76741(4) 0.01524(15) Uani 1 1 d . . . . .
Co5 Co 0.63994(8) 0.13639(6) 0.60736(4) 0.01584(15) Uani 1 1 d . . . . .
Co4 Co 0.51689(8) 0.30795(6) 0.72017(4) 0.01602(15) Uani 1 1 d . . . . .
Co3 Co 0.71704(8) -0.25850(6) 0.80663(4) 0.01620(15) Uani 1 1 d . . . . .
P1 P 0.58597(12) 0.10131(9) 0.73326(6) 0.0136(2) Uani 1 1 d . . . . .
O9 O 1.0285(4) -0.4823(3) 0.7504(2) 0.0307(8) Uani 1 1 d . . . . .
O8 O 1.3043(4) -0.3084(3) 0.8066(2) 0.0303(8) Uani 1 1 d . . . . .
O11 O 0.6016(6) -0.4158(4) 0.9241(2) 0.0433(10) Uani 1 1 d . . . . .
O20 O 0.1104(5) 0.2471(4) 0.8403(2) 0.0323(8) Uani 1 1 d . . . . .
O12 O 0.3658(4) -0.0638(3) 0.8484(2) 0.0261(7) Uani 1 1 d . . . . .
O13 O 0.8312(5) 0.3475(4) 0.7254(3) 0.0425(10) Uani 1 1 d . . . . .
O1 O 0.5742(5) 0.1369(4) 0.9642(2) 0.0376(9) Uani 1 1 d . . . . .
O16 O 0.9967(4) 0.1068(4) 0.5834(2) 0.0342(8) Uani 1 1 d . . . . .
O15 O 0.3504(5) 0.3920(4) 0.8853(2) 0.0381(9) Uani 1 1 d . . . . .
O6 O 0.9734(4) 0.0581(3) 0.7713(2) 0.0274(7) Uani 1 1 d . . . . .
O14 O 0.3402(4) 0.5330(3) 0.6313(2) 0.0309(8) Uani 1 1 d . . . . .
O21 O 0.1397(4) 0.3530(3) 0.5831(2) 0.0307(8) Uani 1 1 d . . . . .
O19 O 0.3185(4) -0.0677(3) 0.6517(2) 0.0320(8) Uani 1 1 d . . . . .
O10 O 0.6138(5) -0.3326(4) 0.6652(2) 0.0422(10) Uani 1 1 d . . . . .
O17 O 0.5191(5) 0.3175(4) 0.4832(2) 0.0378(9) Uani 1 1 d . . . . .
O18 O 0.6781(5) -0.1123(4) 0.5380(2) 0.0368(9) Uani 1 1 d . . . . .
O7 O 1.0532(5) -0.2032(4) 0.5921(2) 0.0376(9) Uani 1 1 d . . . . .
C21 C 0.2199(6) 0.2872(4) 0.6230(3) 0.0225(9) Uani 1 1 d . . . . .
C2 C 0.8677(6) -0.2098(4) 0.9522(3) 0.0204(9) Uani 1 1 d . . . . .
H2 H 0.760948 -0.187853 0.990248 0.024 Uiso 1 1 calc R U . . .
C5 C 0.6230(6) 0.0709(4) 0.9092(3) 0.0212(9) Uani 1 1 d . . . . .
C3 C 0.9734(7) -0.3527(4) 0.9609(3) 0.0271(10) Uani 1 1 d . . . . .
H3A H 1.081832 -0.375928 0.926600 0.041 Uiso 1 1 calc R U . . .
H3B H 0.915622 -0.405119 0.946501 0.041 Uiso 1 1 calc R U . . .
H3C H 0.988656 -0.366119 1.015026 0.041 Uiso 1 1 calc R U . . .
C7 C 1.0183(5) -0.2028(4) 0.6590(3) 0.0224(9) Uani 1 1 d . . . . .
C6 C 0.9104(5) -0.0153(4) 0.7813(3) 0.0178(8) Uani 1 1 d . . . . .
C11 C 0.6459(6) -0.3540(5) 0.8796(3) 0.0273(10) Uani 1 1 d . . . . .
C18 C 0.6643(6) -0.0152(5) 0.5643(3) 0.0248(10) Uani 1 1 d . . . . .
C13 C 0.7100(6) 0.3315(4) 0.7235(3) 0.0247(10) Uani 1 1 d . . . . .
C16 C 0.8600(6) 0.1181(5) 0.5932(3) 0.0237(9) Uani 1 1 d . . . . .
C4 C 0.9582(6) -0.1255(5) 0.9748(3) 0.0261(10) Uani 1 1 d . . . . .
H4A H 0.975418 -0.139586 1.028588 0.039 Uiso 1 1 calc R U . . .
H4B H 0.890467 -0.036579 0.970133 0.039 Uiso 1 1 calc R U . . .
H4C H 1.065600 -0.147209 0.939797 0.039 Uiso 1 1 calc R U . . .
C1 C 0.8252(5) -0.1863(4) 0.8715(2) 0.0175(8) Uani 1 1 d . . . . .
C10 C 0.6475(6) -0.2988(4) 0.7193(3) 0.0236(9) Uani 1 1 d . . . . .
C19 C 0.3275(5) 0.0271(5) 0.6662(3) 0.0231(9) Uani 1 1 d . . . . .
C15 C 0.4128(6) 0.3611(4) 0.8220(3) 0.0243(10) Uani 1 1 d . . . . .
C17 C 0.5658(6) 0.2477(5) 0.5297(3) 0.0237(9) Uani 1 1 d . . . . .
C14 C 0.4092(6) 0.4468(4) 0.6655(3) 0.0226(9) Uani 1 1 d . . . . .
C20 C 0.1998(6) 0.2194(4) 0.7823(3) 0.0231(9) Uani 1 1 d . . . . .
C8 C 1.1723(6) -0.2641(4) 0.7930(3) 0.0221(9) Uani 1 1 d . . . . .
C9 C 0.9465(5) -0.3759(4) 0.7661(3) 0.0204(9) Uani 1 1 d . . . . .
C12 C 0.5094(5) -0.0948(4) 0.8344(2) 0.0194(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Co2 2.4535(9) . ?
Co1 Co3 2.4681(9) . ?
Co1 P1 2.2101(12) . ?
Co1 C5 1.780(4) . ?
Co1 C6 1.948(4) . ?
Co1 C1 1.931(4) . ?
Co1 C12 1.949(5) . ?
Co6 Co5 2.5351(9) . ?
Co6 Co4 2.5388(9) . ?
Co6 P1 2.1784(12) . ?
Co6 C21 1.851(5) . ?
Co6 C19 1.808(5) . ?
Co6 C20 1.811(5) . ?
Co2 Co3 2.4325(9) . ?
Co2 C7 1.830(5) . ?
Co2 C6 2.000(4) . ?
Co2 C1 1.942(4) . ?
Co2 C8 1.783(5) . ?
Co2 C9 1.988(5) . ?
Co5 Co4 2.5415(9) . ?
Co5 P1 2.1807(12) . ?
Co5 C18 1.788(5) . ?
Co5 C16 1.810(5) . ?
Co5 C17 1.837(5) . ?
Co4 P1 2.1807(11) . ?
Co4 C13 1.795(5) . ?
Co4 C15 1.814(5) . ?
Co4 C14 1.827(5) . ?
Co3 C11 1.798(5) . ?
Co3 C1 1.932(4) . ?
Co3 C10 1.830(5) . ?
Co3 C9 1.941(4) . ?
Co3 C12 2.027(4) . ?
O9 C9 1.146(6) . ?
O8 C8 1.129(6) . ?
O11 C11 1.129(6) . ?
O20 C20 1.114(6) . ?
O12 C12 1.140(5) . ?
O13 C13 1.134(6) . ?
O1 C5 1.126(6) . ?
O16 C16 1.124(6) . ?
O15 C15 1.118(6) . ?
O6 C6 1.137(5) . ?
O14 C14 1.142(6) . ?
O21 C21 1.122(6) . ?
O19 C19 1.127(6) . ?
O10 C10 1.131(6) . ?
O17 C17 1.123(6) . ?
O18 C18 1.141(6) . ?
O7 C7 1.130(6) . ?
C2 H2 0.9800 . ?
C2 C3 1.540(6) . ?
C2 C4 1.524(6) . ?
C2 C1 1.486(6) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?

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
Co2 Co1 Co3 59.24(3) . . ?
P1 Co1 Co2 113.37(4) . . ?
P1 Co1 Co3 117.32(4) . . ?
C5 Co1 Co2 133.62(15) . . ?
C5 Co1 Co3 129.70(15) . . ?
C5 Co1 P1 100.68(14) . . ?
C5 Co1 C6 100.9(2) . . ?
C5 Co1 C1 96.79(19) . . ?
C5 Co1 C12 98.1(2) . . ?
C6 Co1 Co2 52.54(12) . . ?
C6 Co1 Co3 111.69(13) . . ?
C6 Co1 P1 87.71(13) . . ?
C6 Co1 C12 160.95(18) . . ?
C1 Co1 Co2 50.89(12) . . ?
C1 Co1 Co3 50.32(13) . . ?
C1 Co1 P1 162.38(12) . . ?
C1 Co1 C6 86.73(18) . . ?
C1 Co1 C12 89.41(18) . . ?
C12 Co1 Co2 111.66(13) . . ?
C12 Co1 Co3 53.06(13) . . ?
C12 Co1 P1 90.41(13) . . ?
Co5 Co6 Co4 60.12(3) . . ?
P1 Co6 Co5 54.48(3) . . ?
P1 Co6 Co4 54.42(3) . . ?
C21 Co6 Co5 98.67(13) . . ?
C21 Co6 Co4 99.47(14) . . ?
C21 Co6 P1 148.29(14) . . ?
C19 Co6 Co5 99.65(14) . . ?
C19 Co6 Co4 152.86(14) . . ?
C19 Co6 P1 99.71(15) . . ?
C19 Co6 C21 101.6(2) . . ?
C19 Co6 C20 97.8(2) . . ?
C20 Co6 Co5 151.17(15) . . ?
C20 Co6 Co4 95.20(15) . . ?
C20 Co6 P1 100.01(15) . . ?
C20 Co6 C21 100.1(2) . . ?
Co3 Co2 Co1 60.68(3) . . ?
C7 Co2 Co1 111.87(14) . . ?
C7 Co2 Co3 110.17(15) . . ?
C7 Co2 C6 92.68(19) . . ?
C7 Co2 C1 157.3(2) . . ?
C7 Co2 C9 94.11(19) . . ?
C6 Co2 Co1 50.62(12) . . ?
C6 Co2 Co3 111.21(12) . . ?
C1 Co2 Co1 50.48(13) . . ?
C1 Co2 Co3 50.93(13) . . ?
C1 Co2 C6 84.98(17) . . ?
C1 Co2 C9 82.37(17) . . ?
C8 Co2 Co1 134.60(14) . . ?
C8 Co2 Co3 133.46(15) . . ?
C8 Co2 C7 101.8(2) . . ?
C8 Co2 C6 99.85(18) . . ?
C8 Co2 C1 100.9(2) . . ?
C8 Co2 C9 94.96(19) . . ?
C9 Co2 Co1 111.51(13) . . ?
C9 Co2 Co3 50.88(13) . . ?
C9 Co2 C6 162.09(18) . . ?
Co6 Co5 Co4 60.01(3) . . ?
P1 Co5 Co6 54.40(3) . . ?
P1 Co5 Co4 54.36(3) . . ?
C18 Co5 Co6 94.86(14) . . ?
C18 Co5 Co4 150.95(15) . . ?
C18 Co5 P1 100.16(16) . . ?
C18 Co5 C16 99.4(2) . . ?
C18 Co5 C17 102.4(2) . . ?
C16 Co5 Co6 154.53(15) . . ?
C16 Co5 Co4 99.66(15) . . ?
C16 Co5 P1 102.06(15) . . ?
C16 Co5 C17 101.4(2) . . ?
C17 Co5 Co6 95.96(15) . . ?
C17 Co5 Co4 95.05(14) . . ?
C17 Co5 P1 144.08(15) . . ?
Co6 Co4 Co5 59.87(3) . . ?
P1 Co4 Co6 54.34(3) . . ?
P1 Co4 Co5 54.36(3) . . ?
C13 Co4 Co6 153.33(14) . . ?
C13 Co4 Co5 96.26(15) . . ?
C13 Co4 P1 103.20(14) . . ?
C13 Co4 C15 97.9(2) . . ?
C13 Co4 C14 101.0(2) . . ?
C15 Co4 Co6 99.45(15) . . ?
C15 Co4 Co5 151.39(15) . . ?
C15 Co4 P1 98.07(15) . . ?
C15 Co4 C14 101.9(2) . . ?
C14 Co4 Co6 95.08(15) . . ?
C14 Co4 Co5 99.63(15) . . ?
C14 Co4 P1 145.98(15) . . ?
Co2 Co3 Co1 60.08(3) . . ?
C11 Co3 Co1 128.16(15) . . ?
C11 Co3 Co2 137.28(17) . . ?
C11 Co3 C1 98.7(2) . . ?
C11 Co3 C10 100.9(2) . . ?
C11 Co3 C9 101.1(2) . . ?
C11 Co3 C12 96.0(2) . . ?
C1 Co3 Co1 50.26(13) . . ?
C1 Co3 Co2 51.28(12) . . ?
C1 Co3 C9 83.85(18) . . ?
C1 Co3 C12 87.12(18) . . ?
C10 Co3 Co1 116.56(15) . . ?
C10 Co3 Co2 110.83(15) . . ?
C10 Co3 C1 160.3(2) . . ?
C10 Co3 C9 90.2(2) . . ?
C10 Co3 C12 93.03(19) . . ?
C9 Co3 Co1 112.64(13) . . ?
C9 Co3 Co2 52.61(13) . . ?
C9 Co3 C12 161.71(18) . . ?
C12 Co3 Co1 50.22(13) . . ?
C12 Co3 Co2 109.69(13) . . ?
Co6 P1 Co1 138.04(5) . . ?
Co6 P1 Co5 71.12(4) . . ?
Co6 P1 Co4 71.24(4) . . ?
Co5 P1 Co1 140.53(5) . . ?
Co5 P1 Co4 71.29(4) . . ?
Co4 P1 Co1 134.52(5) . . ?
O21 C21 Co6 178.7(4) . . ?
C3 C2 H2 107.4 . . ?
C4 C2 H2 107.4 . . ?
C4 C2 C3 110.0(4) . . ?
C1 C2 H2 107.4 . . ?
C1 C2 C3 111.7(4) . . ?
C1 C2 C4 112.6(4) . . ?
O1 C5 Co1 178.7(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O7 C7 Co2 178.6(4) . . ?
Co1 C6 Co2 76.83(15) . . ?
O6 C6 Co1 143.0(4) . . ?
O6 C6 Co2 140.1(4) . . ?
O11 C11 Co3 178.5(5) . . ?
O18 C18 Co5 178.8(4) . . ?
O13 C13 Co4 179.3(4) . . ?
O16 C16 Co5 179.2(4) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Co1 C1 Co2 78.63(16) . . ?
Co1 C1 Co3 79.42(17) . . ?
Co3 C1 Co2 77.79(16) . . ?
C2 C1 Co1 133.0(3) . . ?
C2 C1 Co2 131.5(3) . . ?
C2 C1 Co3 134.3(3) . . ?
O10 C10 Co3 174.8(4) . . ?
O19 C19 Co6 178.3(4) . . ?
O15 C15 Co4 178.8(5) . . ?
O17 C17 Co5 178.8(4) . . ?
O14 C14 Co4 179.1(4) . . ?
O20 C20 Co6 178.2(4) . . ?
O8 C8 Co2 175.8(4) . . ?
Co3 C9 Co2 76.51(16) . . ?
O9 C9 Co2 140.3(4) . . ?
O9 C9 Co3 143.2(4) . . ?
Co1 C12 Co3 76.72(16) . . ?
O12 C12 Co1 144.4(4) . . ?
O12 C12 Co3 138.8(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C2 C1 Co1 178.7(3) . . . . ?
C3 C2 C1 Co2 -63.5(5) . . . . ?
C3 C2 C1 Co3 54.6(6) . . . . ?
C4 C2 C1 Co1 -57.0(6) . . . . ?
C4 C2 C1 Co2 60.8(5) . . . . ?
C4 C2 C1 Co3 178.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2282284'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2023-10-11 downloaded from the CCDC.
;
_audit_creation_date             2014-08-27
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H9 Co6 O17 P'
_chemical_formula_sum            'C22 H9 Co6 O17 P'
_chemical_formula_weight         929.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6816(6)
_cell_length_b                   11.1058(6)
_cell_length_c                   17.5276(11)
_cell_angle_alpha                81.547(5)
_cell_angle_beta                 83.899(5)
_cell_angle_gamma                68.045(6)
_cell_volume                     1547.93(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1624
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      58.507
_cell_measurement_theta_min      4.322
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    25.768
_exptl_absorpt_correction_T_max  0.438
_exptl_absorpt_correction_T_min  0.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.41 
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_recrystallization_method 
'The material was recrystallised from n-hexane by by cooling to +5 deg'
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.032
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7513
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        59.000
_diffrn_reflns_theta_max         58.507
_diffrn_reflns_theta_min         4.322
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Oxford Diffraction, Gemini R Ultra'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3094
_reflns_number_total             4280
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Burla et al., 2007)'
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         4280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      0.927
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0914P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1298
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.1525(9) 0.4084(6) 0.7107(4) 0.0341(17) Uani 1 1 d . . . . .
C2 C -0.1219(8) 0.4140(6) 0.7990(5) 0.0338(17) Uani 1 1 d . . . . .
C3 C -0.1555(8) 0.5339(7) 0.6443(4) 0.0318(17) Uani 1 1 d . . . . .
C4 C -0.3650(8) 0.3840(7) 0.6177(4) 0.0322(17) Uani 1 1 d . . . . .
C5 C -0.3314(8) 0.2657(7) 0.7685(5) 0.0339(17) Uani 1 1 d . . . . .
C6 C -0.2318(8) 0.1082(8) 0.6514(4) 0.0371(18) Uani 1 1 d . . . . .
C7 C 0.1036(7) 0.0786(8) 0.5618(4) 0.0318(17) Uani 1 1 d . . . . .
C8 C -0.0629(8) 0.3557(7) 0.5172(4) 0.0315(17) Uani 1 1 d . . . . .
C9 C 0.2571(10) 0.2461(6) 0.5778(4) 0.0351(17) Uani 1 1 d . . . . .
C10 C 0.1459(8) 0.1107(6) 0.8811(4) 0.0309(16) Uani 1 1 d . . . . .
C11 C 0.3834(8) 0.0421(7) 0.7612(4) 0.0310(16) Uani 1 1 d . . . . .
C12 C 0.4712(7) -0.1165(6) 0.6487(5) 0.0314(17) Uani 1 1 d . . . . .
C13 C 0.6502(10) -0.2112(7) 0.7804(4) 0.0390(18) Uani 1 1 d . . . . .
C14 C 0.4177(8) -0.3162(7) 0.7514(4) 0.0319(16) Uani 1 1 d . . . . .
C15 C 0.1522(9) -0.3313(8) 0.8556(5) 0.0421(19) Uani 1 1 d . . . . .
C16 C 0.1037(9) -0.2194(7) 0.7061(5) 0.0360(18) Uani 1 1 d . . . . .
C17 C 0.0022(9) -0.0512(6) 0.8224(4) 0.0306(16) Uani 1 1 d . . . . .
C18 C 0.3236(8) -0.1529(6) 0.8526(4) 0.0308(16) Uani 1 1 d . . . . .
C19 C 0.3792(8) -0.1991(7) 0.9343(4) 0.0349(17) Uani 1 1 d . . . . .
C20 C 0.4898(9) -0.3450(7) 0.9422(4) 0.0421(19) Uani 1 1 d . . . . .
H20A H 0.4280 -0.3958 0.9283 0.063 Uiso 1 1 calc GR . . . .
H20B H 0.5220 -0.3738 0.9957 0.063 Uiso 1 1 calc GR . . . .
H20C H 0.5897 -0.3583 0.9076 0.063 Uiso 1 1 calc GR . . . .
C21 C 0.2268(9) -0.1786(8) 0.9918(4) 0.044(2) Uani 1 1 d . . . . .
H21A H 0.1550 -0.0860 0.9869 0.066 Uiso 1 1 calc GR . . . .
H21B H 0.2641 -0.2061 1.0446 0.066 Uiso 1 1 calc GR . . . .
H21C H 0.1644 -0.2308 0.9805 0.066 Uiso 1 1 calc GR . . . .
C22 C 0.4824(9) -0.1226(7) 0.9557(4) 0.0430(19) Uani 1 1 d . . . . .
H22A H 0.5798 -0.1354 0.9195 0.065 Uiso 1 1 calc GR . . . .
H22B H 0.5191 -0.1548 1.0084 0.065 Uiso 1 1 calc GR . . . .
H22C H 0.4137 -0.0294 0.9529 0.065 Uiso 1 1 calc GR . . . .
Co1 Co -0.03769(12) 0.38263(10) 0.70312(6) 0.0272(3) Uani 1 1 d . . . . .
Co2 Co -0.21142(12) 0.25398(10) 0.67777(6) 0.0273(3) Uani 1 1 d . . . . .
Co3 Co 0.05333(12) 0.23692(10) 0.59487(6) 0.0281(3) Uani 1 1 d . . . . .
Co4 Co 0.18181(12) 0.01339(9) 0.80485(6) 0.0256(3) Uani 1 1 d . . . . .
Co5 Co 0.44108(12) -0.14581(10) 0.75349(6) 0.0281(3) Uani 1 1 d . . . . .
Co6 Co 0.20033(12) -0.20876(10) 0.79012(6) 0.0282(3) Uani 1 1 d . . . . .
O1 O 0.2710(6) 0.4260(5) 0.7163(3) 0.0465(13) Uani 1 1 d . . . . .
O2 O -0.1747(6) 0.4300(5) 0.8608(3) 0.0474(13) Uani 1 1 d . . . . .
O3 O -0.2277(6) 0.6292(5) 0.6085(3) 0.0396(12) Uani 1 1 d . . . . .
O4 O -0.4620(6) 0.4652(5) 0.5821(3) 0.0445(13) Uani 1 1 d . . . . .
O5 O -0.4089(6) 0.2756(5) 0.8252(3) 0.0417(13) Uani 1 1 d . . . . .
O6 O -0.2443(6) 0.0177(5) 0.6372(3) 0.0471(14) Uani 1 1 d . . . . .
O7 O 0.1423(6) -0.0209(5) 0.5427(3) 0.0461(14) Uani 1 1 d . . . . .
O8 O -0.1360(6) 0.4293(5) 0.4701(3) 0.0409(13) Uani 1 1 d . . . . .
O9 O 0.3868(6) 0.2511(5) 0.5670(3) 0.0439(13) Uani 1 1 d . . . . .
O10 O 0.1255(6) 0.1799(5) 0.9263(3) 0.0457(13) Uani 1 1 d . . . . .
O11 O 0.4396(6) 0.1221(5) 0.7463(3) 0.0403(12) Uani 1 1 d . . . . .
O12 O 0.4979(6) -0.0978(5) 0.5837(3) 0.0464(13) Uani 1 1 d . . . . .
O13 O 0.7880(6) -0.2587(5) 0.7939(3) 0.0477(14) Uani 1 1 d . . . . .
O14 O 0.4960(6) -0.4198(5) 0.7361(3) 0.0428(13) Uani 1 1 d . . . . .
O15 O 0.1209(7) -0.4113(6) 0.8937(4) 0.0598(16) Uani 1 1 d . . . . .
O16 O 0.0496(7) -0.2348(5) 0.6532(3) 0.0524(14) Uani 1 1 d . . . . .
O17 O -0.1362(6) -0.0277(5) 0.8400(3) 0.0406(12) Uani 1 1 d . . . . .
P1 P 0.04089(19) 0.17006(16) 0.71791(10) 0.0253(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Co1 1.799(8) . ?
C1 O1 1.133(8) . ?
C2 Co1 1.788(8) . ?
C2 O2 1.144(8) . ?
C3 Co1 1.834(7) . ?
C3 O3 1.140(7) . ?
C4 Co2 1.839(8) . ?
C4 O4 1.136(8) . ?
C5 Co2 1.799(8) . ?
C5 O5 1.135(8) . ?
C6 Co2 1.822(8) . ?
C6 O6 1.115(8) . ?
C7 Co3 1.814(8) . ?
C7 O7 1.120(8) . ?
C8 Co3 1.838(8) . ?
C8 O8 1.130(8) . ?
C9 Co3 1.801(9) . ?
C9 O9 1.142(8) . ?
C10 Co4 1.770(8) . ?
C10 O10 1.139(8) . ?
C11 Co4 1.952(7) . ?
C11 Co5 1.978(7) . ?
C11 O11 1.151(8) . ?
C12 Co5 1.826(9) . ?
C12 O12 1.142(8) . ?
C13 Co5 1.772(8) . ?
C13 O13 1.147(8) . ?
C14 Co5 1.983(7) . ?
C14 Co6 1.930(7) . ?
C14 O14 1.151(8) . ?
C15 Co6 1.791(8) . ?
C15 O15 1.130(8) . ?
C16 Co6 1.810(9) . ?
C16 O16 1.143(8) . ?
C17 Co4 1.926(7) . ?
C17 Co6 2.043(7) . ?
C17 O17 1.148(7) . ?
C18 C19 1.514(10) . ?
C18 Co4 1.921(6) . ?
C18 Co5 1.925(7) . ?
C18 Co6 1.918(7) . ?
C19 C20 1.538(9) . ?
C19 C21 1.542(10) . ?
C19 C22 1.549(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Co1 Co2 2.5404(14) . ?
Co1 Co3 2.5438(15) . ?
Co1 P1 2.1816(19) . ?
Co2 Co3 2.5447(14) . ?
Co2 P1 2.1840(19) . ?
Co3 P1 2.180(2) . ?
Co4 Co5 2.4626(14) . ?
Co4 Co6 2.4620(14) . ?
Co4 P1 2.2071(19) . ?
Co5 Co6 2.4383(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Co1 178.9(7) . . ?
O2 C2 Co1 177.9(6) . . ?
O3 C3 Co1 178.7(6) . . ?
O4 C4 Co2 178.5(6) . . ?
O5 C5 Co2 178.7(6) . . ?
O6 C6 Co2 178.2(7) . . ?
O7 C7 Co3 176.6(6) . . ?
O8 C8 Co3 179.1(6) . . ?
O9 C9 Co3 179.5(6) . . ?
O10 C10 Co4 175.0(6) . . ?
Co4 C11 Co5 77.6(3) . . ?
O11 C11 Co4 142.3(6) . . ?
O11 C11 Co5 140.1(5) . . ?
O12 C12 Co5 176.4(6) . . ?
O13 C13 Co5 175.4(7) . . ?
Co6 C14 Co5 77.1(3) . . ?
O14 C14 Co5 139.6(6) . . ?
O14 C14 Co6 143.3(6) . . ?
O15 C15 Co6 176.5(8) . . ?
O16 C16 Co6 175.4(6) . . ?
Co4 C17 Co6 76.6(3) . . ?
O17 C17 Co4 146.3(6) . . ?
O17 C17 Co6 137.1(5) . . ?
C19 C18 Co4 132.1(5) . . ?
C19 C18 Co5 133.4(5) . . ?
C19 C18 Co6 131.9(5) . . ?
Co4 C18 Co5 79.6(3) . . ?
Co6 C18 Co4 79.8(2) . . ?
Co6 C18 Co5 78.8(3) . . ?
C18 C19 C20 110.6(6) . . ?
C18 C19 C21 110.2(6) . . ?
C18 C19 C22 110.5(6) . . ?
C20 C19 C21 108.9(6) . . ?
C20 C19 C22 107.7(6) . . ?
C21 C19 C22 109.0(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C1 Co1 C3 100.9(3) . . ?
C1 Co1 Co2 155.1(2) . . ?
C1 Co1 Co3 99.5(2) . . ?
C1 Co1 P1 102.9(2) . . ?
C2 Co1 C1 96.9(3) . . ?
C2 Co1 C3 102.9(3) . . ?
C2 Co1 Co2 97.0(2) . . ?
C2 Co1 Co3 151.3(2) . . ?
C2 Co1 P1 99.1(2) . . ?
C3 Co1 Co2 95.9(2) . . ?
C3 Co1 Co3 96.9(2) . . ?
C3 Co1 P1 145.1(2) . . ?
Co2 Co1 Co3 60.07(4) . . ?
P1 Co1 Co2 54.46(5) . . ?
P1 Co1 Co3 54.30(6) . . ?
C4 Co2 Co1 98.3(2) . . ?
C4 Co2 Co3 99.9(2) . . ?
C4 Co2 P1 148.1(2) . . ?
C5 Co2 C4 99.0(3) . . ?
C5 Co2 C6 98.9(3) . . ?
C5 Co2 Co1 97.7(2) . . ?
C5 Co2 Co3 152.6(2) . . ?
C5 Co2 P1 100.7(2) . . ?
C6 Co2 C4 101.5(3) . . ?
C6 Co2 Co1 151.8(2) . . ?
C6 Co2 Co3 96.6(2) . . ?
C6 Co2 P1 100.0(2) . . ?
Co1 Co2 Co3 60.03(4) . . ?
P1 Co2 Co1 54.37(5) . . ?
P1 Co2 Co3 54.27(5) . . ?
C7 Co3 C8 104.9(3) . . ?
C7 Co3 Co1 150.0(2) . . ?
C7 Co3 Co2 100.2(2) . . ?
C7 Co3 P1 96.2(2) . . ?
C8 Co3 Co1 98.5(2) . . ?
C8 Co3 Co2 92.4(2) . . ?
C8 Co3 P1 143.6(2) . . ?
C9 Co3 C7 97.7(3) . . ?
C9 Co3 C8 102.4(3) . . ?
C9 Co3 Co1 95.3(2) . . ?
C9 Co3 Co2 153.0(2) . . ?
C9 Co3 P1 103.7(2) . . ?
Co1 Co3 Co2 59.90(4) . . ?
P1 Co3 Co1 54.35(5) . . ?
P1 Co3 Co2 54.40(5) . . ?
C10 Co4 C11 95.6(3) . . ?
C10 Co4 C17 102.7(3) . . ?
C10 Co4 C18 100.7(3) . . ?
C10 Co4 Co5 130.7(2) . . ?
C10 Co4 Co6 137.3(2) . . ?
C10 Co4 P1 97.3(2) . . ?
C11 Co4 Co5 51.7(2) . . ?
C11 Co4 Co6 110.7(2) . . ?
C11 Co4 P1 88.4(2) . . ?
C17 Co4 C11 161.7(3) . . ?
C17 Co4 Co5 113.0(2) . . ?
C17 Co4 Co6 53.8(2) . . ?
C17 Co4 P1 90.61(19) . . ?
C18 Co4 C11 87.5(3) . . ?
C18 Co4 C17 87.8(3) . . ?
C18 Co4 Co5 50.3(2) . . ?
C18 Co4 Co6 50.0(2) . . ?
C18 Co4 P1 161.9(2) . . ?
Co6 Co4 Co5 59.36(4) . . ?
P1 Co4 Co5 114.65(7) . . ?
P1 Co4 Co6 115.84(6) . . ?
C11 Co5 C14 160.9(3) . . ?
C11 Co5 Co4 50.7(2) . . ?
C11 Co5 Co6 110.7(2) . . ?
C12 Co5 C11 90.2(3) . . ?
C12 Co5 C14 94.2(3) . . ?
C12 Co5 C18 158.2(3) . . ?
C12 Co5 Co4 112.7(2) . . ?
C12 Co5 Co6 111.5(2) . . ?
C13 Co5 C11 101.1(3) . . ?
C13 Co5 C12 100.7(3) . . ?
C13 Co5 C14 96.3(3) . . ?
C13 Co5 C18 101.1(3) . . ?
C13 Co5 Co4 134.3(2) . . ?
C13 Co5 Co6 133.8(2) . . ?
C14 Co5 Co4 110.8(2) . . ?
C14 Co5 Co6 50.5(2) . . ?
C18 Co5 C11 86.6(3) . . ?
C18 Co5 C14 82.4(3) . . ?
C18 Co5 Co4 50.12(19) . . ?
C18 Co5 Co6 50.5(2) . . ?
Co6 Co5 Co4 60.31(4) . . ?
C14 Co6 C17 162.0(3) . . ?
C14 Co6 Co4 112.7(2) . . ?
C14 Co6 Co5 52.4(2) . . ?
C15 Co6 C14 98.7(3) . . ?
C15 Co6 C16 98.8(3) . . ?
C15 Co6 C17 97.3(3) . . ?
C15 Co6 C18 101.9(3) . . ?
C15 Co6 Co4 132.3(3) . . ?
C15 Co6 Co5 137.2(2) . . ?
C16 Co6 C14 91.9(3) . . ?
C16 Co6 C17 93.7(3) . . ?
C16 Co6 C18 159.2(3) . . ?
C16 Co6 Co4 114.4(2) . . ?
C16 Co6 Co5 111.4(2) . . ?
C17 Co6 Co4 49.57(19) . . ?
C17 Co6 Co5 109.7(2) . . ?
C18 Co6 C14 84.0(3) . . ?
C18 Co6 C17 84.7(3) . . ?
C18 Co6 Co4 50.17(19) . . ?
C18 Co6 Co5 50.8(2) . . ?
Co5 Co6 Co4 60.33(4) . . ?
Co1 P1 Co2 71.17(6) . . ?
Co1 P1 Co4 134.30(9) . . ?
Co2 P1 Co4 137.96(9) . . ?
Co3 P1 Co1 71.35(6) . . ?
Co3 P1 Co2 71.33(6) . . ?
Co3 P1 Co4 140.66(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co4 C18 C19 C20 178.1(5) . . . . ?
Co4 C18 C19 C21 57.7(8) . . . . ?
Co4 C18 C19 C22 -62.8(8) . . . . ?
Co5 C18 C19 C20 -60.5(8) . . . . ?
Co5 C18 C19 C21 179.0(5) . . . . ?
Co5 C18 C19 C22 58.6(8) . . . . ?
Co6 C18 C19 C20 58.7(8) . . . . ?
Co6 C18 C19 C21 -61.7(8) . . . . ?
Co6 C18 C19 C22 177.9(5) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Instruments CryoJet'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a glass fibre with inert oil'
_olex2_submission_special_instructions 'No special instructions were received'
