# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_Compound1
_database_code_depnum_ccdc_archive 'CCDC 1892040'
loop_
_audit_author_name
_audit_author_address
'Vassilis Psycharis'
;Institute of Nanoscience and Nanotechology, NCSR "Demokritos"
Greece
;
_audit_update_record             
;
2019-01-20 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H54 Co N4 O4 P4 S2'
_chemical_formula_weight         1069.94

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'
N N 0.0311 0.0180 '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'
S S 0.3331 0.5567 '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'

_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                   9.29420(10)
_cell_length_b                   10.37340(10)
_cell_length_c                   13.3197(2)
_cell_angle_alpha                89.5280(10)
_cell_angle_beta                 85.3180(10)
_cell_angle_gamma                84.6980(10)
_cell_volume                     1274.42(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    14334
_cell_measurement_theta_min      6.67
_cell_measurement_theta_max      71.54

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            'light purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_F_000             557
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    4.995
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15108
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         6.669
_diffrn_reflns_theta_max         64.988
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 0.877
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_Laue_measured_fraction_full 0.877
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_point_group_measured_fraction_full 0.877
_reflns_number_total             4038
_reflns_number_gt                3608
_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       'CrystalClear, Rigaku MSC, 2005'
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond, ver.3.1'
_computing_publication_material  'publCIF, J.Appl.Cryst. 2010, 43, 920'
_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)+(0.0571P)²+1.2764P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4038
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1190
_refine_ls_wR_factor_gt          0.1119
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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 0.0000 0.0000 0.0000 0.0167(2) Uani 1 2 d S . P . .
O O 0.0455(2) 0.07688(18) 0.13150(14) 0.0179(5) Uani 1 1 d . . . . .
S S -0.13595(10) -0.18131(7) 0.08852(5) 0.0220(2) Uani 1 1 d . . . . .
P1 P 0.07665(9) 0.02692(7) 0.23516(5) 0.0153(2) Uani 1 1 d . . . . .
P2 P -0.03820(9) -0.22205(7) 0.21406(5) 0.0167(2) Uani 1 1 d . . . . .
N N 0.0504(3) -0.1182(2) 0.26285(17) 0.0194(6) Uani 1 1 d . . . . .
C1 C 0.2631(4) 0.0484(3) 0.2503(2) 0.0177(7) Uani 1 1 d . . . . .
C2 C 0.3637(4) 0.0312(3) 0.1661(3) 0.0258(8) Uani 1 1 d . . . . .
C3 C 0.5102(4) 0.0410(3) 0.1740(3) 0.0330(9) Uani 1 1 d . . . . .
C4 C 0.5594(5) 0.0696(4) 0.2650(3) 0.0379(9) Uani 1 1 d . . . . .
C5 C 0.4614(5) 0.0878(4) 0.3492(3) 0.0342(9) Uani 1 1 d . . . . .
C6 C 0.3153(4) 0.0773(3) 0.3421(2) 0.0250(8) Uani 1 1 d . . . . .
C7 C -0.0309(4) 0.1326(3) 0.3262(2) 0.0177(7) Uani 1 1 d . . . . .
C8 C -0.1105(4) 0.0844(3) 0.4091(2) 0.0226(8) Uani 1 1 d . . . . .
C9 C -0.1999(4) 0.1683(3) 0.4730(2) 0.0252(8) Uani 1 1 d . . . . .
C10 C -0.2115(4) 0.2998(3) 0.4547(2) 0.0265(8) Uani 1 1 d . . . . .
C11 C -0.1315(4) 0.3487(3) 0.3732(3) 0.0309(9) Uani 1 1 d . . . . .
C12 C -0.0429(4) 0.2655(3) 0.3100(2) 0.0258(8) Uani 1 1 d . . . . .
C21 C 0.0878(4) -0.3677(3) 0.1992(2) 0.0168(7) Uani 1 1 d . . . . .
C22 C 0.1967(4) -0.3883(3) 0.2632(2) 0.0234(8) Uani 1 1 d . . . . .
C23 C 0.2895(4) -0.5030(3) 0.2585(3) 0.0281(8) Uani 1 1 d . . . . .
C24 C 0.2724(4) -0.5962(3) 0.1873(3) 0.0272(8) Uani 1 1 d . . . . .
C25 C 0.1650(4) -0.5745(3) 0.1213(3) 0.0282(9) Uani 1 1 d . . . . .
C26 C 0.0724(4) -0.4620(3) 0.1274(2) 0.0225(8) Uani 1 1 d . . . . .
C27 C -0.1732(4) -0.2697(3) 0.3110(2) 0.0186(7) Uani 1 1 d . . . . .
C28 C -0.3161(4) -0.2806(3) 0.2929(3) 0.0296(9) Uani 1 1 d . . . . .
C29 C -0.4165(5) -0.3153(4) 0.3697(3) 0.0367(9) Uani 1 1 d . . . . .
C30 C -0.3727(5) -0.3414(3) 0.4646(3) 0.0335(9) Uani 1 1 d . . . . .
C31 C -0.2310(4) -0.3317(3) 0.4837(2) 0.0283(8) Uani 1 1 d . . . . .
C32 C -0.1307(4) -0.2955(3) 0.4085(2) 0.0249(8) Uani 1 1 d . . . . .
O41 O -0.1930(3) 0.1235(2) 0.00395(15) 0.0239(5) Uani 1 1 d . . . . .
C41 C -0.2051(4) 0.2226(3) 0.0573(2) 0.0238(8) Uani 1 1 d . . . . .
C42 C -0.3198(4) 0.4289(3) 0.1183(3) 0.0357(9) Uani 1 1 d . . . . .
H42A H -0.4051 0.4875 0.1051 0.053 Uiso 1 1 calc R U . . .
H42B H -0.3275 0.4012 0.1889 0.053 Uiso 1 1 calc R U . . .
H42C H -0.2322 0.4739 0.1047 0.053 Uiso 1 1 calc R U . . .
C43 C -0.4199(4) 0.3108(4) -0.0186(3) 0.0371(9) Uani 1 1 d . . . . .
H43A H -0.4898 0.3875 -0.0107 0.056 Uiso 1 1 calc R U . . .
H43B H -0.3725 0.3087 -0.0871 0.056 Uiso 1 1 calc R U . . .
H43C H -0.4706 0.2327 -0.0067 0.056 Uiso 1 1 calc R U . . .
N41 N -0.3119(3) 0.3160(2) 0.0532(2) 0.0255(7) Uani 1 1 d . . . . .
H2 H 0.329(4) 0.015(3) 0.106(2) 0.017(8) Uiso 1 1 d . . . . .
H3 H 0.583(4) 0.026(3) 0.114(3) 0.038(10) Uiso 1 1 d . . . . .
H4 H 0.666(5) 0.075(4) 0.270(3) 0.059(14) Uiso 1 1 d . . . . .
H5 H 0.497(4) 0.106(4) 0.408(3) 0.040(11) Uiso 1 1 d . . . . .
H6 H 0.238(4) 0.093(3) 0.403(2) 0.026(9) Uiso 1 1 d . . . . .
H8 H -0.099(4) -0.006(3) 0.423(2) 0.027(9) Uiso 1 1 d . . . . .
H9 H -0.257(4) 0.135(3) 0.529(3) 0.027(9) Uiso 1 1 d . . . . .
H10 H -0.271(4) 0.362(3) 0.499(2) 0.020(8) Uiso 1 1 d . . . . .
H11 H -0.141(4) 0.437(4) 0.359(3) 0.033(10) Uiso 1 1 d . . . . .
H12 H 0.017(4) 0.298(3) 0.259(3) 0.032(10) Uiso 1 1 d . . . . .
H22 H 0.214(4) -0.327(3) 0.311(3) 0.027(9) Uiso 1 1 d . . . . .
H23 H 0.362(4) -0.516(3) 0.301(3) 0.026(10) Uiso 1 1 d . . . . .
H24 H 0.339(4) -0.673(4) 0.187(3) 0.043(11) Uiso 1 1 d . . . . .
H25 H 0.148(5) -0.632(4) 0.076(3) 0.061(14) Uiso 1 1 d . . . . .
H26 H 0.004(4) -0.449(3) 0.084(2) 0.020(9) Uiso 1 1 d . . . . .
H28 H -0.339(4) -0.260(3) 0.235(3) 0.021(9) Uiso 1 1 d . . . . .
H29 H -0.513(5) -0.308(4) 0.353(3) 0.038(12) Uiso 1 1 d . . . . .
H30 H -0.443(5) -0.363(4) 0.519(3) 0.057(13) Uiso 1 1 d . . . . .
H31 H -0.203(4) -0.353(3) 0.548(3) 0.026(9) Uiso 1 1 d . . . . .
H32 H -0.028(5) -0.289(4) 0.424(3) 0.047(12) Uiso 1 1 d . . . . .
H41 H -0.135(4) 0.239(3) 0.109(3) 0.034(10) Uiso 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
Co O 2.0222(19) 2 ?
Co O 2.0222(19) . ?
Co O41 2.103(2) . ?
Co O41 2.104(2) 2 ?
Co S 2.5853(8) 2 ?
Co S 2.5853(8) . ?
O P1 1.511(2) . ?
S P2 1.9913(11) . ?
P1 N 1.583(2) . ?
P1 C1 1.795(3) . ?
P1 C7 1.814(3) . ?
P2 N 1.589(3) . ?
P2 C27 1.824(3) . ?
P2 C21 1.826(3) . ?
C1 C6 1.396(4) . ?
C1 C2 1.402(4) . ?
C2 C3 1.387(5) . ?
C2 H2 0.91(3) . ?
C3 C4 1.373(5) . ?
C3 H3 1.01(4) . ?
C4 C5 1.389(5) . ?
C4 H4 1.01(5) . ?
C5 C6 1.383(5) . ?
C5 H5 0.91(4) . ?
C6 H6 1.04(3) . ?
C7 C12 1.389(4) . ?
C7 C8 1.394(4) . ?
C8 C9 1.392(4) . ?
C8 H8 0.95(3) . ?
C9 C10 1.380(5) . ?
C9 H9 0.96(4) . ?
C10 C11 1.384(5) . ?
C10 H10 0.98(3) . ?
C11 C12 1.379(4) . ?
C11 H11 0.93(4) . ?
C12 H12 0.92(4) . ?
C21 C22 1.376(5) . ?
C21 C26 1.398(4) . ?
C22 C23 1.402(5) . ?
C22 H22 0.94(3) . ?
C23 C24 1.388(5) . ?
C23 H23 0.92(4) . ?
C24 C25 1.386(5) . ?
C24 H24 0.96(4) . ?
C25 C26 1.383(5) . ?
C25 H25 0.89(4) . ?
C26 H26 0.89(3) . ?
C27 C28 1.384(5) . ?
C27 C32 1.404(4) . ?
C28 C29 1.395(5) . ?
C28 H28 0.83(3) . ?
C29 C30 1.377(6) . ?
C29 H29 0.94(4) . ?
C30 C31 1.374(6) . ?
C30 H30 0.98(4) . ?
C31 C32 1.386(5) . ?
C31 H31 0.93(3) . ?
C32 H32 1.00(4) . ?
O41 C41 1.245(4) . ?
C41 N41 1.326(4) . ?
C41 H41 1.01(4) . ?
C42 N41 1.455(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 N41 1.446(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

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
O Co O 180.0 2 . ?
O Co O41 90.50(8) 2 . ?
O Co O41 89.50(8) . . ?
O Co O41 89.50(8) 2 2 ?
O Co O41 90.50(8) . 2 ?
O41 Co O41 180.0 . 2 ?
O Co S 93.24(6) 2 2 ?
O Co S 86.76(6) . 2 ?
O41 Co S 89.10(6) . 2 ?
O41 Co S 90.90(6) 2 2 ?
O Co S 86.76(6) 2 . ?
O Co S 93.24(6) . . ?
O41 Co S 90.90(6) . . ?
O41 Co S 89.10(6) 2 . ?
S Co S 180.0 2 . ?
P1 O Co 136.56(12) . . ?
P2 S Co 105.72(4) . . ?
O P1 N 118.80(12) . . ?
O P1 C1 106.93(13) . . ?
N P1 C1 108.09(14) . . ?
O P1 C7 107.33(12) . . ?
N P1 C7 108.51(14) . . ?
C1 P1 C7 106.57(14) . . ?
N P2 C27 107.28(13) . . ?
N P2 C21 105.01(15) . . ?
C27 P2 C21 102.63(13) . . ?
N P2 S 120.62(10) . . ?
C27 P2 S 108.43(11) . . ?
C21 P2 S 111.36(10) . . ?
P1 N P2 132.98(17) . . ?
C6 C1 C2 117.6(3) . . ?
C6 C1 P1 123.9(3) . . ?
C2 C1 P1 118.5(2) . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 H2 122(2) . . ?
C1 C2 H2 117(2) . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119(2) . . ?
C2 C3 H3 121(2) . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 119(3) . . ?
C5 C4 H4 121(3) . . ?
C6 C5 C4 120.6(4) . . ?
C6 C5 H5 122(3) . . ?
C4 C5 H5 117(3) . . ?
C5 C6 C1 120.9(3) . . ?
C5 C6 H6 122.6(19) . . ?
C1 C6 H6 116.5(19) . . ?
C12 C7 C8 118.3(3) . . ?
C12 C7 P1 119.5(2) . . ?
C8 C7 P1 122.1(2) . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 H8 121(2) . . ?
C7 C8 H8 119(2) . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119(2) . . ?
C8 C9 H9 120(2) . . ?
C9 C10 C11 119.7(3) . . ?
C9 C10 H10 122.6(18) . . ?
C11 C10 H10 117.6(18) . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 120(2) . . ?
C10 C11 H11 120(2) . . ?
C11 C12 C7 121.5(3) . . ?
C11 C12 H12 120(2) . . ?
C7 C12 H12 118(2) . . ?
C22 C21 C26 119.0(3) . . ?
C22 C21 P2 119.3(2) . . ?
C26 C21 P2 121.6(3) . . ?
C21 C22 C23 120.9(3) . . ?
C21 C22 H22 123(2) . . ?
C23 C22 H22 116(2) . . ?
C24 C23 C22 119.5(4) . . ?
C24 C23 H23 120(2) . . ?
C22 C23 H23 120(2) . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 124(2) . . ?
C23 C24 H24 116(2) . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 116(3) . . ?
C24 C25 H25 123(3) . . ?
C25 C26 C21 120.4(4) . . ?
C25 C26 H26 119(2) . . ?
C21 C26 H26 120(2) . . ?
C28 C27 C32 118.6(3) . . ?
C28 C27 P2 122.8(2) . . ?
C32 C27 P2 118.6(3) . . ?
C27 C28 C29 121.0(4) . . ?
C27 C28 H28 116(2) . . ?
C29 C28 H28 123(3) . . ?
C30 C29 C28 119.7(4) . . ?
C30 C29 H29 125(2) . . ?
C28 C29 H29 115(2) . . ?
C31 C30 C29 120.0(4) . . ?
C31 C30 H30 120(3) . . ?
C29 C30 H30 120(3) . . ?
C30 C31 C32 120.8(3) . . ?
C30 C31 H31 119(2) . . ?
C32 C31 H31 121(2) . . ?
C31 C32 C27 119.9(4) . . ?
C31 C32 H32 119(2) . . ?
C27 C32 H32 121(2) . . ?
C41 O41 Co 119.1(2) . . ?
O41 C41 N41 123.5(4) . . ?
O41 C41 H41 123(2) . . ?
N41 C41 H41 113(2) . . ?
N41 C42 H42A 109.5 . . ?
N41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N41 C43 H43A 109.5 . . ?
N41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 N41 C43 120.9(3) . . ?
C41 N41 C42 120.6(3) . . ?
C43 N41 C42 118.4(3) . . ?

_refine_diff_density_max         0.513
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.073

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 1892041'
loop_
_audit_author_name
_audit_author_address
'Vassilis Psycharis'
;Institute of Nanoscience and Nanotechology, NCSR "Demokritos"
Greece
;
_audit_update_record             
;
2019-01-20 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H54 Co N4 O4 P4 Se2'
_chemical_formula_weight         1163.74

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'
N N 0.0311 0.0180 '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'
Se Se -0.7943 1.1372 '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'

_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                   9.2622(2)
_cell_length_b                   10.4256(2)
_cell_length_c                   13.4612(3)
_cell_angle_alpha                89.4230(10)
_cell_angle_beta                 85.6970(10)
_cell_angle_gamma                85.3890(10)
_cell_volume                     1292.00(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    24752
_cell_measurement_theta_min      6.60
_cell_measurement_theta_max      71.89

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            'light purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             593
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.29
_exptl_absorpt_coefficient_mu    5.783
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26137
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         6.596
_diffrn_reflns_theta_max         64.971
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measured_fraction_theta_full 0.882
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_Laue_measured_fraction_full 0.882
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_point_group_measured_fraction_full 0.882
_reflns_number_total             4124
_reflns_number_gt                3920
_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       'CrystalClear, Rigaku MSC, 2005'
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond, ver.3.1'
_computing_publication_material  'publCIF, J.Appl.Cryst. 2010, 43, 920'
_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)+(0.0304P)²+2.1175P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4124
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0751
_refine_ls_wR_factor_gt          0.0734
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.006
_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 0.0000 0.0000 0.0000 0.01241(15) Uani 1 2 d S . P . .
O O 0.03960(18) 0.07524(16) 0.13243(14) 0.0143(4) Uani 1 1 d . . . . .
Se Se -0.15337(3) -0.18487(3) 0.08638(2) 0.01936(10) Uani 1 1 d . . . . .
P1 P 0.07156(7) 0.02752(6) 0.23510(5) 0.01123(16) Uani 1 1 d . . . . .
P2 P -0.04125(7) -0.22404(6) 0.21841(6) 0.01309(16) Uani 1 1 d . . . . .
N N 0.0479(2) -0.11787(19) 0.26419(18) 0.0155(5) Uani 1 1 d . . . . .
C1 C 0.2599(3) 0.0521(2) 0.2511(2) 0.0130(6) Uani 1 1 d . . . . .
C2 C 0.3587(3) 0.0380(3) 0.1677(3) 0.0223(7) Uani 1 1 d . . . . .
C3 C 0.5050(3) 0.0501(3) 0.1766(3) 0.0310(8) Uani 1 1 d . . . . .
C4 C 0.5537(3) 0.0771(3) 0.2674(3) 0.0351(9) Uani 1 1 d . . . . .
C5 C 0.4563(3) 0.0936(3) 0.3499(3) 0.0329(8) Uani 1 1 d . . . . .
C6 C 0.3090(3) 0.0811(3) 0.3424(3) 0.0213(7) Uani 1 1 d . . . . .
C7 C -0.0368(3) 0.1307(2) 0.3242(2) 0.0123(6) Uani 1 1 d . . . . .
C8 C -0.1115(3) 0.0822(3) 0.4081(2) 0.0174(6) Uani 1 1 d . . . . .
C9 C -0.1999(3) 0.1645(3) 0.4712(3) 0.0241(7) Uani 1 1 d . . . . .
C10 C -0.2144(3) 0.2949(3) 0.4520(2) 0.0231(7) Uani 1 1 d . . . . .
C11 C -0.1412(3) 0.3440(3) 0.3694(3) 0.0271(8) Uani 1 1 d . . . . .
C12 C -0.0524(3) 0.2626(3) 0.3068(3) 0.0236(7) Uani 1 1 d . . . . .
C21 C 0.0864(3) -0.3667(2) 0.2028(2) 0.0150(6) Uani 1 1 d . . . . .
C22 C 0.2009(3) -0.3832(3) 0.2638(3) 0.0220(7) Uani 1 1 d . . . . .
C23 C 0.2924(3) -0.4956(3) 0.2591(3) 0.0281(8) Uani 1 1 d . . . . .
C24 C 0.2737(3) -0.5902(3) 0.1911(3) 0.0277(8) Uani 1 1 d . . . . .
C25 C 0.1631(3) -0.5731(3) 0.1282(3) 0.0264(8) Uani 1 1 d . . . . .
C26 C 0.0689(3) -0.4614(3) 0.1335(2) 0.0199(7) Uani 1 1 d . . . . .
C27 C -0.1716(3) -0.2739(2) 0.3173(2) 0.0177(6) Uani 1 1 d . . . . .
C28 C -0.3181(3) -0.2801(3) 0.3027(3) 0.0294(8) Uani 1 1 d . . . . .
C29 C -0.4137(4) -0.3157(4) 0.3814(3) 0.0376(9) Uani 1 1 d . . . . .
C30 C -0.3647(4) -0.3462(3) 0.4732(3) 0.0341(9) Uani 1 1 d . . . . .
C31 C -0.2192(4) -0.3402(3) 0.4884(3) 0.0282(8) Uani 1 1 d . . . . .
C32 C -0.1243(3) -0.3029(3) 0.4108(3) 0.0235(7) Uani 1 1 d . . . . .
O41 O -0.19128(19) 0.12324(17) -0.00161(16) 0.0206(5) Uani 1 1 d . . . . .
C41 C -0.2042(3) 0.2219(3) 0.0495(2) 0.0207(7) Uani 1 1 d . . . . .
C42 C -0.3206(4) 0.4259(3) 0.1091(3) 0.0370(9) Uani 1 1 d . . . . .
C43 C -0.4240(4) 0.3024(4) -0.0228(3) 0.0402(10) Uani 1 1 d . . . . .
N41 N -0.3134(2) 0.3119(2) 0.0463(2) 0.0235(6) Uani 1 1 d . . . . .
H2 H 0.327(3) 0.024(3) 0.105(3) 0.020(8) Uiso 1 1 d . . . . .
H3 H 0.564(4) 0.034(3) 0.123(3) 0.030(9) Uiso 1 1 d . . . . .
H4 H 0.654(4) 0.082(3) 0.274(3) 0.038(10) Uiso 1 1 d . . . . .
H5 H 0.486(4) 0.112(3) 0.413(3) 0.032(10) Uiso 1 1 d . . . . .
H6 H 0.243(3) 0.093(3) 0.404(2) 0.021(8) Uiso 1 1 d . . . . .
H8 H -0.099(3) -0.008(3) 0.421(2) 0.020(8) Uiso 1 1 d . . . . .
H9 H -0.244(3) 0.139(3) 0.522(3) 0.020 Uiso 1 1 d . U . . .
H10 H -0.274(3) 0.348(3) 0.497(2) 0.025(8) Uiso 1 1 d . . . . .
H11 H -0.148(4) 0.426(3) 0.357(3) 0.033(9) Uiso 1 1 d . . . . .
H12 H -0.009(3) 0.295(3) 0.253(2) 0.020 Uiso 1 1 d . U . . .
H22 H 0.218(3) -0.322(3) 0.307(2) 0.023(8) Uiso 1 1 d . . . . .
H23 H 0.365(4) -0.502(3) 0.299(3) 0.037(10) Uiso 1 1 d . . . . .
H24 H 0.335(3) -0.669(3) 0.185(2) 0.031(9) Uiso 1 1 d . . . . .
H25 H 0.151(3) -0.632(3) 0.079(3) 0.027(9) Uiso 1 1 d . . . . .
H26 H -0.008(3) -0.451(3) 0.089(2) 0.020(8) Uiso 1 1 d . . . . .
H28 H -0.349(3) -0.259(3) 0.239(3) 0.022(9) Uiso 1 1 d . . . . .
H29 H -0.514(4) -0.312(4) 0.368(3) 0.052(11) Uiso 1 1 d . . . . .
H30 H -0.429(4) -0.371(3) 0.530(3) 0.035(9) Uiso 1 1 d . . . . .
H31 H -0.188(4) -0.359(3) 0.550(3) 0.034(10) Uiso 1 1 d . . . . .
H32 H -0.023(4) -0.303(3) 0.422(3) 0.040(10) Uiso 1 1 d . . . . .
H41 H -0.133(3) 0.244(3) 0.099(2) 0.020 Uiso 1 1 d . U . . .
H42A H -0.412(4) 0.430(3) 0.146(3) 0.047(11) Uiso 1 1 d . . . . .
H42B H -0.317(4) 0.500(4) 0.065(3) 0.056(12) Uiso 1 1 d . . . . .
H42C H -0.245(5) 0.416(4) 0.156(3) 0.059(13) Uiso 1 1 d . . . . .
H43A H -0.425(5) 0.373(5) -0.068(4) 0.082 Uiso 1 1 d . U . . .
H43B H -0.414(4) 0.232(4) -0.056(3) 0.046(12) Uiso 1 1 d . . . . .
H43C H -0.513(5) 0.303(4) 0.011(3) 0.067(14) Uiso 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
Co O 2.0249(18) . ?
Co O 2.0250(18) 2 ?
Co O41 2.1046(17) . ?
Co O41 2.1046(17) 2 ?
Co Se 2.6892(3) 2 ?
Co Se 2.6893(3) . ?
O P1 1.506(2) . ?
Se P2 2.1443(8) . ?
P1 N 1.590(2) . ?
P1 C7 1.810(3) . ?
P1 C1 1.812(3) . ?
P2 N 1.589(2) . ?
P2 C21 1.828(3) . ?
P2 C27 1.829(3) . ?
C1 C6 1.387(4) . ?
C1 C2 1.396(4) . ?
C2 C3 1.385(4) . ?
C2 H2 0.93(3) . ?
C3 C4 1.373(5) . ?
C3 H3 0.87(3) . ?
C4 C5 1.380(5) . ?
C4 H4 0.95(4) . ?
C5 C6 1.392(4) . ?
C5 H5 0.94(4) . ?
C6 H6 0.99(3) . ?
C7 C12 1.390(4) . ?
C7 C8 1.391(4) . ?
C8 C9 1.388(4) . ?
C8 H8 0.95(3) . ?
C9 C10 1.379(4) . ?
C9 H9 0.82(3) . ?
C10 C11 1.374(5) . ?
C10 H10 0.94(3) . ?
C11 C12 1.380(4) . ?
C11 H11 0.87(3) . ?
C12 H12 0.88(3) . ?
C21 C22 1.388(4) . ?
C21 C26 1.393(4) . ?
C22 C23 1.389(4) . ?
C22 H22 0.90(3) . ?
C23 C24 1.382(5) . ?
C23 H23 0.89(4) . ?
C24 C25 1.376(5) . ?
C24 H24 0.96(3) . ?
C25 C26 1.397(4) . ?
C25 H25 0.93(3) . ?
C26 H26 0.96(3) . ?
C27 C32 1.386(4) . ?
C27 C28 1.392(4) . ?
C28 C29 1.397(5) . ?
C28 H28 0.95(3) . ?
C29 C30 1.373(5) . ?
C29 H29 0.95(4) . ?
C30 C31 1.385(5) . ?
C30 H30 0.98(4) . ?
C31 C32 1.387(4) . ?
C31 H31 0.91(4) . ?
C32 H32 0.97(4) . ?
O41 C41 1.236(3) . ?
C41 N41 1.326(3) . ?
C41 H41 1.01(3) . ?
C42 N41 1.459(4) . ?
C42 H42A 0.95(4) . ?
C42 H42B 0.97(4) . ?
C42 H42C 0.98(4) . ?
C43 N41 1.444(5) . ?
C43 H43A 0.95(5) . ?
C43 H43B 0.86(4) . ?
C43 H43C 0.91(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O Co O 180.0 . 2 ?
O Co O41 89.58(7) . . ?
O Co O41 90.42(7) 2 . ?
O Co O41 90.42(7) . 2 ?
O Co O41 89.58(7) 2 2 ?
O41 Co O41 180.0 . 2 ?
O Co Se 86.95(5) . 2 ?
O Co Se 93.05(5) 2 2 ?
O41 Co Se 90.06(5) . 2 ?
O41 Co Se 89.93(5) 2 2 ?
O Co Se 93.05(5) . . ?
O Co Se 86.95(5) 2 . ?
O41 Co Se 89.94(5) . . ?
O41 Co Se 90.07(5) 2 . ?
Se Co Se 180.0 2 . ?
P1 O Co 137.97(10) . . ?
P2 Se Co 101.26(2) . . ?
O P1 N 119.13(11) . . ?
O P1 C7 107.57(11) . . ?
N P1 C7 108.26(12) . . ?
O P1 C1 107.27(12) . . ?
N P1 C1 107.33(11) . . ?
C7 P1 C1 106.67(12) . . ?
N P2 C21 105.22(12) . . ?
N P2 C27 107.12(13) . . ?
C21 P2 C27 102.44(12) . . ?
N P2 Se 120.74(9) . . ?
C21 P2 Se 111.17(10) . . ?
C27 P2 Se 108.57(10) . . ?
P2 N P1 133.19(16) . . ?
C6 C1 C2 119.4(3) . . ?
C6 C1 P1 122.8(2) . . ?
C2 C1 P1 117.8(2) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.2(19) . . ?
C1 C2 H2 120.6(19) . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 123(2) . . ?
C2 C3 H3 117(2) . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120(2) . . ?
C5 C4 H4 120(2) . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 122(2) . . ?
C6 C5 H5 117(2) . . ?
C1 C6 C5 119.6(3) . . ?
C1 C6 H6 122.2(18) . . ?
C5 C6 H6 118.2(18) . . ?
C12 C7 C8 118.2(3) . . ?
C12 C7 P1 119.5(2) . . ?
C8 C7 P1 122.25(19) . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 121.8(18) . . ?
C7 C8 H8 118.1(18) . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 117(2) . . ?
C8 C9 H9 122(2) . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 121.7(19) . . ?
C9 C10 H10 118(2) . . ?
C10 C11 C12 119.7(3) . . ?
C10 C11 H11 121(2) . . ?
C12 C11 H11 120(2) . . ?
C11 C12 C7 121.5(3) . . ?
C11 C12 H12 118(2) . . ?
C7 C12 H12 120(2) . . ?
C22 C21 C26 119.1(2) . . ?
C22 C21 P2 119.2(2) . . ?
C26 C21 P2 121.6(2) . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 H22 121(2) . . ?
C23 C22 H22 119(2) . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 122(2) . . ?
C22 C23 H23 117(2) . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 117(2) . . ?
C23 C24 H24 123(2) . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 122(2) . . ?
C26 C25 H25 118(2) . . ?
C21 C26 C25 120.0(3) . . ?
C21 C26 H26 120.6(18) . . ?
C25 C26 H26 119.5(18) . . ?
C32 C27 C28 118.7(3) . . ?
C32 C27 P2 119.1(2) . . ?
C28 C27 P2 122.1(3) . . ?
C27 C28 C29 119.8(3) . . ?
C27 C28 H28 117.7(19) . . ?
C29 C28 H28 122.5(19) . . ?
C30 C29 C28 120.8(3) . . ?
C30 C29 H29 123(2) . . ?
C28 C29 H29 116(2) . . ?
C29 C30 C31 119.7(3) . . ?
C29 C30 H30 123(2) . . ?
C31 C30 H30 118(2) . . ?
C30 C31 C32 119.7(4) . . ?
C30 C31 H31 119(2) . . ?
C32 C31 H31 121(2) . . ?
C27 C32 C31 121.3(3) . . ?
C27 C32 H32 120(2) . . ?
C31 C32 H32 118(2) . . ?
C41 O41 Co 119.42(18) . . ?
O41 C41 N41 124.1(3) . . ?
O41 C41 H41 124.3(17) . . ?
N41 C41 H41 111.6(17) . . ?
N41 C42 H42A 107(2) . . ?
N41 C42 H42B 107(2) . . ?
H42A C42 H42B 109(3) . . ?
N41 C42 H42C 110(2) . . ?
H42A C42 H42C 108(3) . . ?
H42B C42 H42C 115(3) . . ?
N41 C43 H43A 111(3) . . ?
N41 C43 H43B 113(3) . . ?
H43A C43 H43B 109(4) . . ?
N41 C43 H43C 110(3) . . ?
H43A C43 H43C 108(4) . . ?
H43B C43 H43C 106(4) . . ?
C41 N41 C43 120.7(3) . . ?
C41 N41 C42 120.7(3) . . ?
C43 N41 C42 118.5(3) . . ?

_refine_diff_density_max         0.589
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.068

_shelxl_version_number           2014/6



