# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_AM1_a
_database_code_depnum_ccdc_archive 'CCDC 1544806'
_audit_update_record             
;
2017-04-19 deposited with the CCDC.
2018-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H48 Cl Co P4, Cl O4'
_chemical_formula_sum            'C60 H48 Cl2 Co O4 P4'
_chemical_formula_weight         1086.69

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

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

_cell_length_a                   14.5624(7)
_cell_length_b                   18.1327(11)
_cell_length_c                   19.1519(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5057.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      28.75

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_F_000             2244.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.621
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_process_details   MULTI-SCAN
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47771
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_av_R_equivalents  0.1101
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.246
_diffrn_reflns_theta_max         28.773
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6566
_reflns_number_gt                4261
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²+9.0535P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         6566
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1331
_refine_ls_wR_factor_gt          0.1114
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.2500 0.2500 0.47977(3) 0.00988(13) Uani 1 2 d S T P . .
Cl1 Cl 0.2500 0.2500 0.35588(5) 0.0167(2) Uani 1 2 d S T P . .
P1 P 0.34704(5) 0.34639(4) 0.49105(4) 0.01216(17) Uani 1 1 d . . . . .
P2 P 0.14282(5) 0.34240(4) 0.48202(4) 0.01222(17) Uani 1 1 d . . . . .
Cl2 Cl 0.2500 0.7500 0.31276(6) 0.0332(3) Uani 1 2 d S T P . .
O2 O 0.21557(19) 0.69099(16) 0.27172(15) 0.0466(8) Uani 1 1 d . . . . .
C30 C 0.1994(2) 0.42464(16) 0.44662(15) 0.0138(6) Uani 1 1 d . . . . .
C25 C 0.2948(2) 0.42380(16) 0.44505(14) 0.0135(6) Uani 1 1 d . . . . .
C7 C 0.35273(19) 0.38139(17) 0.58011(15) 0.0148(6) Uani 1 1 d . . . . .
C13 C 0.03672(19) 0.34416(16) 0.43073(15) 0.0152(6) Uani 1 1 d . . . . .
C1 C 0.46429(19) 0.34262(16) 0.45998(15) 0.0140(6) Uani 1 1 d . . . . .
C19 C 0.10476(19) 0.36710(16) 0.56972(15) 0.0145(6) Uani 1 1 d . . . . .
C8 C 0.3255(2) 0.33590(17) 0.63456(16) 0.0187(6) Uani 1 1 d . . . . .
H8 H 0.3103 0.2859 0.6253 0.022 Uiso 1 1 calc R U . . .
C29 C 0.1517(2) 0.48521(17) 0.42017(16) 0.0195(7) Uani 1 1 d . . . . .
H29 H 0.0866 0.4868 0.4225 0.023 Uiso 1 1 calc R U . . .
C3 C 0.6272(2) 0.33097(18) 0.48015(17) 0.0223(7) Uani 1 1 d . . . . .
H3 H 0.6779 0.3296 0.5113 0.027 Uiso 1 1 calc R U . . .
C2 C 0.5390(2) 0.34211(17) 0.50589(16) 0.0185(6) Uani 1 1 d . . . . .
H2 H 0.5295 0.3494 0.5545 0.022 Uiso 1 1 calc R U . . .
C5 C 0.4790(2) 0.33343(17) 0.38880(15) 0.0174(6) Uani 1 1 d . . . . .
H5 H 0.4285 0.3337 0.3574 0.021 Uiso 1 1 calc R U . . .
C26 C 0.3430(2) 0.48201(17) 0.41409(16) 0.0191(7) Uani 1 1 d . . . . .
H26 H 0.4082 0.4809 0.4121 0.023 Uiso 1 1 calc R U . . .
C18 C 0.0437(2) 0.33944(17) 0.35787(15) 0.0188(6) Uani 1 1 d . . . . .
H18 H 0.1015 0.3300 0.3367 0.023 Uiso 1 1 calc R U . . .
C24 C 0.1283(2) 0.43365(17) 0.60105(16) 0.0209(7) Uani 1 1 d . . . . .
H24 H 0.1645 0.4686 0.5764 0.025 Uiso 1 1 calc R U . . .
C14 C -0.0480(2) 0.35949(18) 0.46054(17) 0.0205(7) Uani 1 1 d . . . . .
H14 H -0.0534 0.3634 0.5098 0.025 Uiso 1 1 calc R U . . .
C6 C 0.5677(2) 0.32390(17) 0.36360(17) 0.0197(7) Uani 1 1 d . . . . .
H6 H 0.5780 0.3188 0.3149 0.024 Uiso 1 1 calc R U . . .
C28 C 0.2003(2) 0.54328(18) 0.39026(16) 0.0219(7) Uani 1 1 d . . . . .
H28 H 0.1681 0.5847 0.3724 0.026 Uiso 1 1 calc R U . . .
C17 C -0.0342(2) 0.34855(18) 0.31651(17) 0.0235(7) Uani 1 1 d . . . . .
H17 H -0.0293 0.3447 0.2672 0.028 Uiso 1 1 calc R U . . .
C27 C 0.2953(2) 0.54103(18) 0.38642(16) 0.0220(7) Uani 1 1 d . . . . .
H27 H 0.3278 0.5802 0.3647 0.026 Uiso 1 1 calc R U . . .
C11 C 0.3766(2) 0.45479(18) 0.59493(17) 0.0233(7) Uani 1 1 d . . . . .
H11 H 0.3962 0.4867 0.5585 0.028 Uiso 1 1 calc R U . . .
C4 C 0.6411(2) 0.32188(18) 0.40946(17) 0.0229(7) Uani 1 1 d . . . . .
H4 H 0.7015 0.3142 0.3921 0.027 Uiso 1 1 calc R U . . .
C15 C -0.1249(2) 0.36917(18) 0.41866(19) 0.0255(8) Uani 1 1 d . . . . .
H15 H -0.1825 0.3800 0.4396 0.031 Uiso 1 1 calc R U . . .
C20 C 0.0509(2) 0.31705(18) 0.60656(16) 0.0231(7) Uani 1 1 d . . . . .
H20 H 0.0348 0.2713 0.5856 0.028 Uiso 1 1 calc R U . . .
C9 C 0.3202(2) 0.3627(2) 0.70252(17) 0.0281(8) Uani 1 1 d . . . . .
H9 H 0.3007 0.3314 0.7394 0.034 Uiso 1 1 calc R U . . .
C16 C -0.1185(2) 0.36320(18) 0.34681(18) 0.0237(7) Uani 1 1 d . . . . .
H16 H -0.1716 0.3691 0.3185 0.028 Uiso 1 1 calc R U . . .
C22 C 0.0205(3) 0.3330(2) 0.67327(17) 0.0298(8) Uani 1 1 d . . . . .
H22 H -0.0170 0.2988 0.6977 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3435(3) 0.4347(2) 0.71602(18) 0.0339(9) Uani 1 1 d . . . . .
H10 H 0.3402 0.4532 0.7624 0.041 Uiso 1 1 calc R U . . .
C12 C 0.3716(3) 0.4803(2) 0.66244(18) 0.0340(9) Uani 1 1 d . . . . .
H12 H 0.3878 0.5300 0.6723 0.041 Uiso 1 1 calc R U . . .
C21 C 0.0449(3) 0.3989(2) 0.70428(17) 0.0307(8) Uani 1 1 d . . . . .
H21 H 0.0246 0.4097 0.7503 0.037 Uiso 1 1 calc R U . . .
C23 C 0.0985(3) 0.44895(19) 0.66867(17) 0.0279(8) Uani 1 1 d . . . . .
H23 H 0.1152 0.4941 0.6903 0.033 Uiso 1 1 calc R U . . .
O1 O 0.3229(4) 0.7238(3) 0.3529(3) 0.164(3) 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 P1 2.2579(7) 2 ?
Co1 P1 2.2579(7) . ?
Co1 P2 2.2902(7) 2 ?
Co1 P2 2.2902(7) . ?
Co1 Cl1 2.3727(10) . ?
P1 C1 1.809(3) . ?
P1 C7 1.822(3) . ?
P1 C25 1.823(3) . ?
P2 C19 1.824(3) . ?
P2 C13 1.831(3) . ?
P2 C30 1.833(3) . ?
Cl2 O1 1.394(4) . ?
Cl2 O1 1.394(4) 2_565 ?
Cl2 O2 1.419(3) 2_565 ?
Cl2 O2 1.419(3) . ?
C30 C25 1.391(4) . ?
C30 C29 1.395(4) . ?
C25 C26 1.399(4) . ?
C7 C8 1.387(4) . ?
C7 C11 1.405(4) . ?
C13 C14 1.388(4) . ?
C13 C18 1.402(4) . ?
C1 C5 1.390(4) . ?
C1 C2 1.399(4) . ?
C19 C24 1.390(4) . ?
C19 C20 1.392(4) . ?
C8 C9 1.391(4) . ?
C8 H8 0.9500 . ?
C29 C28 1.392(4) . ?
C29 H29 0.9500 . ?
C3 C4 1.379(5) . ?
C3 C2 1.391(4) . ?
C3 H3 0.9500 . ?
C2 H2 0.9500 . ?
C5 C6 1.390(4) . ?
C5 H5 0.9500 . ?
C26 C27 1.382(4) . ?
C26 H26 0.9500 . ?
C18 C17 1.392(4) . ?
C18 H18 0.9500 . ?
C24 C23 1.394(4) . ?
C24 H24 0.9500 . ?
C14 C15 1.388(4) . ?
C14 H14 0.9500 . ?
C6 C4 1.384(4) . ?
C6 H6 0.9500 . ?
C28 C27 1.386(4) . ?
C28 H28 0.9500 . ?
C17 C16 1.384(5) . ?
C17 H17 0.9500 . ?
C27 H27 0.9500 . ?
C11 C12 1.376(5) . ?
C11 H11 0.9500 . ?
C4 H4 0.9500 . ?
C15 C16 1.384(5) . ?
C15 H15 0.9500 . ?
C20 C22 1.383(4) . ?
C20 H20 0.9500 . ?
C9 C10 1.374(5) . ?
C9 H9 0.9500 . ?
C16 H16 0.9500 . ?
C22 C21 1.380(5) . ?
C22 H22 0.9500 . ?
C10 C12 1.380(5) . ?
C10 H10 0.9500 . ?
C12 H12 0.9500 . ?
C21 C23 1.378(5) . ?
C21 H21 0.9500 . ?
C23 H23 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
P1 Co1 P1 169.02(4) 2 . ?
P1 Co1 P2 81.86(3) 2 2 ?
P1 Co1 P2 97.93(3) . 2 ?
P1 Co1 P2 97.93(3) 2 . ?
P1 Co1 P2 81.86(3) . . ?
P2 Co1 P2 177.84(4) 2 . ?
P1 Co1 Cl1 95.49(2) 2 . ?
P1 Co1 Cl1 95.49(2) . . ?
P2 Co1 Cl1 91.08(2) 2 . ?
P2 Co1 Cl1 91.08(2) . . ?
C1 P1 C7 106.15(13) . . ?
C1 P1 C25 105.29(13) . . ?
C7 P1 C25 101.72(13) . . ?
C1 P1 Co1 122.00(10) . . ?
C7 P1 Co1 112.81(10) . . ?
C25 P1 Co1 106.78(10) . . ?
C19 P2 C13 103.49(13) . . ?
C19 P2 C30 106.09(13) . . ?
C13 P2 C30 99.58(14) . . ?
C19 P2 Co1 113.83(10) . . ?
C13 P2 Co1 125.29(10) . . ?
C30 P2 Co1 106.38(10) . . ?
O1 Cl2 O1 113.1(6) . 2_565 ?
O1 Cl2 O2 107.1(2) . 2_565 ?
O1 Cl2 O2 108.5(3) 2_565 2_565 ?
O1 Cl2 O2 108.5(3) . . ?
O1 Cl2 O2 107.1(2) 2_565 . ?
O2 Cl2 O2 112.7(3) 2_565 . ?
C25 C30 C29 119.9(3) . . ?
C25 C30 P2 116.6(2) . . ?
C29 C30 P2 123.5(2) . . ?
C30 C25 C26 120.2(3) . . ?
C30 C25 P1 114.5(2) . . ?
C26 C25 P1 125.2(2) . . ?
C8 C7 C11 118.8(3) . . ?
C8 C7 P1 118.9(2) . . ?
C11 C7 P1 122.0(2) . . ?
C14 C13 C18 119.1(3) . . ?
C14 C13 P2 122.2(2) . . ?
C18 C13 P2 118.2(2) . . ?
C5 C1 C2 119.7(3) . . ?
C5 C1 P1 118.2(2) . . ?
C2 C1 P1 121.8(2) . . ?
C24 C19 C20 119.1(3) . . ?
C24 C19 P2 122.4(2) . . ?
C20 C19 P2 118.5(2) . . ?
C7 C8 C9 120.7(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C28 C29 C30 119.5(3) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C6 C5 C1 119.9(3) . . ?
C6 C5 H5 120.0 . . ?
C1 C5 H5 120.0 . . ?
C27 C26 C25 119.6(3) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C17 C18 C13 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C23 C24 C19 119.8(3) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
C13 C14 C15 120.3(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C4 C6 C5 120.0(3) . . ?
C4 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C27 C28 C29 120.5(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C12 C11 C7 119.7(3) . . ?
C12 C11 H11 120.1 . . ?
C7 C11 H11 120.1 . . ?
C3 C4 C6 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C6 C4 H4 119.8 . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C22 C20 C19 120.8(3) . . ?
C22 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C15 C16 C17 119.4(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C21 C22 C20 119.8(3) . . ?
C21 C22 H22 120.1 . . ?
C20 C22 H22 120.1 . . ?
C9 C10 C12 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C12 C10 H10 119.9 . . ?
C11 C12 C10 120.9(3) . . ?
C11 C12 H12 119.6 . . ?
C10 C12 H12 119.6 . . ?
C22 C21 C23 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C23 C21 H21 119.9 . . ?
C21 C23 C24 120.3(3) . . ?
C21 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?

_refine_diff_density_max         0.836
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.104

