# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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 2081502'
loop_
_audit_author_name
_audit_author_address
'Si-Fu Tang'
;Qingdao Agricultural University
China
;
_audit_update_record             
;
2021-05-02 deposited with the CCDC.	2021-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H28 N3 Ni O12 P3'
_chemical_formula_weight         702.11

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.2100(3)
_cell_length_b                   10.2844(3)
_cell_length_c                   15.2870(5)
_cell_angle_alpha                73.7800(10)
_cell_angle_beta                 73.5220(10)
_cell_angle_gamma                79.6770(10)
_cell_volume                     1469.26(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    23205
_cell_measurement_theta_min      3.102
_cell_measurement_theta_max      24.996

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_F_000             724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    0.891
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26732
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.102
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             5138
_reflns_number_gt                4141
_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 XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0577P)²+1.6273P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0025(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5138
_refine_ls_number_parameters     384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1076
_refine_ls_wR_factor_gt          0.0997
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 1.89985(4) -0.86664(4) 1.01980(3) 0.01675(14) Uani 1 1 d . . . . .
N1 N 1.3967(3) 0.0209(3) 0.6705(2) 0.0286(7) Uani 1 1 d . . . . .
N2 N 1.2584(3) 0.1200(3) 0.56359(19) 0.0252(6) Uani 1 1 d . . . . .
N3 N 1.3761(3) -0.1011(3) 0.56591(18) 0.0242(6) Uani 1 1 d . . . . .
P1 P 1.67789(8) -0.61338(8) 0.92973(6) 0.0214(2) Uani 1 1 d . . . . .
P2 P 1.13494(8) 0.02222(8) 0.13475(6) 0.0200(2) Uani 1 1 d . . . . .
P3 P 1.11773(9) 0.63587(8) 0.85750(6) 0.0202(2) Uani 1 1 d . . . . .
O1W O 2.0431(3) -0.7477(2) 0.91881(17) 0.0337(6) Uani 1 1 d . . . . .
H1W H 2.1119 -0.7932 0.8905 0.051 Uiso 1 1 d R U . . .
H2W H 2.0759 -0.6974 0.9412 0.051 Uiso 1 1 d R U . . .
O1 O 1.5291(2) -0.6297(2) 0.92885(17) 0.0309(6) Uani 1 1 d . . . . .
H1C H 1.4738 -0.5775 0.9569 0.046 Uiso 1 1 calc R U . . .
O2W O 1.7616(2) -0.9988(2) 1.11497(16) 0.0290(5) Uani 1 1 d . . . . .
H4W H 1.7323 -0.9685 1.1642 0.044 Uiso 1 1 d R U . . .
H3W H 1.6943 -1.0177 1.1002 0.044 Uiso 1 1 d R U . . .
O2 O 1.6741(2) -0.5174(2) 0.98932(16) 0.0265(5) Uani 1 1 d . . . . .
O3 O 1.7477(2) -0.7546(2) 0.95943(16) 0.0275(5) Uani 1 1 d . . . . .
O4 O 1.1768(2) 0.1624(2) 0.11476(17) 0.0289(5) Uani 1 1 d . . . . .
O5 O 1.2677(2) -0.0797(2) 0.13185(18) 0.0333(6) Uani 1 1 d . . . . .
H5A H 1.2660 -0.1351 0.1028 0.050 Uiso 1 1 calc R U . . .
O6 O 1.0594(2) 0.0014(2) 0.06741(14) 0.0195(5) Uani 1 1 d . . . . .
O7 O 1.1437(2) 0.5001(2) 0.93052(16) 0.0280(5) Uani 1 1 d . . . . .
H7B H 1.2022 0.5075 0.9556 0.042 Uiso 1 1 calc R U . . .
O8 O 0.9746(2) 0.6366(2) 0.84442(18) 0.0314(6) Uani 1 1 d . . . . .
H8C H 0.9253 0.7038 0.8583 0.047 Uiso 1 1 calc R U . . .
O9 O 1.1371(2) 0.7597(2) 0.88277(16) 0.0267(5) Uani 1 1 d . . . . .
C1 C 1.7635(4) -0.5461(3) 0.8091(2) 0.0283(8) Uani 1 1 d . . . . .
H1A H 1.8519 -0.5213 0.8068 0.034 Uiso 1 1 calc R U . . .
H1B H 1.7805 -0.6170 0.7754 0.034 Uiso 1 1 calc R U . . .
C2 C 1.6834(3) -0.4224(3) 0.7590(2) 0.0260(8) Uani 1 1 d . . . . .
C3 C 1.6444(4) -0.4236(3) 0.6793(2) 0.0292(8) Uani 1 1 d . . . . .
H3A H 1.6726 -0.4995 0.6541 0.035 Uiso 1 1 calc R U . . .
C4 C 1.5652(4) -0.3153(3) 0.6369(2) 0.0273(8) Uani 1 1 d . . . . .
H4A H 1.5410 -0.3187 0.5834 0.033 Uiso 1 1 calc R U . . .
C5 C 1.5208(3) -0.2005(3) 0.6733(2) 0.0230(7) Uani 1 1 d . . . . .
C6 C 1.5652(4) -0.1968(3) 0.7507(2) 0.0290(8) Uani 1 1 d . . . . .
H6A H 1.5408 -0.1193 0.7742 0.035 Uiso 1 1 calc R U . . .
C7 C 1.6445(4) -0.3058(3) 0.7929(3) 0.0297(8) Uani 1 1 d . . . . .
H7A H 1.6722 -0.3012 0.8448 0.036 Uiso 1 1 calc R U . . .
C8 C 1.0281(4) -0.0256(4) 0.2517(2) 0.0308(8) Uani 1 1 d . . . . .
H8A H 0.9432 0.0350 0.2566 0.037 Uiso 1 1 calc R U . . .
H8B H 1.0050 -0.1173 0.2629 0.037 Uiso 1 1 calc R U . . .
C9 C 1.0954(4) -0.0205(4) 0.3272(2) 0.0293(8) Uani 1 1 d . . . . .
C10 C 1.1793(4) -0.1305(4) 0.3648(3) 0.0403(10) Uani 1 1 d . . . . .
H10A H 1.1931 -0.2106 0.3449 0.048 Uiso 1 1 calc R U . . .
C11 C 1.2428(4) -0.1228(4) 0.4315(3) 0.0377(9) Uani 1 1 d . . . . .
H11A H 1.2995 -0.1976 0.4556 0.045 Uiso 1 1 calc R U . . .
C12 C 1.2233(3) -0.0053(3) 0.4629(2) 0.0228(7) Uani 1 1 d . . . . .
C13 C 1.1385(4) 0.1051(4) 0.4255(2) 0.0301(8) Uani 1 1 d . . . . .
H13A H 1.1237 0.1849 0.4458 0.036 Uiso 1 1 calc R U . . .
C14 C 1.0761(4) 0.0972(4) 0.3584(2) 0.0325(8) Uani 1 1 d . . . . .
H14A H 1.0202 0.1722 0.3336 0.039 Uiso 1 1 calc R U . . .
C15 C 1.2395(4) 0.6248(3) 0.7494(3) 0.0333(9) Uani 1 1 d . . . . .
H15A H 1.2138 0.6991 0.7000 0.040 Uiso 1 1 calc R U . . .
H15B H 1.3285 0.6390 0.7541 0.040 Uiso 1 1 calc R U . . .
C16 C 1.2557(4) 0.4934(3) 0.7192(2) 0.0285(8) Uani 1 1 d . . . . .
C17 C 1.1766(4) 0.4761(4) 0.6643(3) 0.0406(10) Uani 1 1 d . . . . .
H17A H 1.1101 0.5454 0.6467 0.049 Uiso 1 1 calc R U . . .
C18 C 1.1952(4) 0.3569(4) 0.6352(3) 0.0380(9) Uani 1 1 d . . . . .
H18A H 1.1420 0.3470 0.5977 0.046 Uiso 1 1 calc R U . . .
C19 C 1.2931(4) 0.2518(3) 0.6618(2) 0.0261(8) Uani 1 1 d . . . . .
C20 C 1.3703(4) 0.2686(3) 0.7187(2) 0.0305(8) Uani 1 1 d . . . . .
H20A H 1.4353 0.1988 0.7380 0.037 Uiso 1 1 calc R U . . .
C21 C 1.3510(4) 0.3885(4) 0.7468(2) 0.0319(8) Uani 1 1 d . . . . .
H21A H 1.4031 0.3986 0.7850 0.038 Uiso 1 1 calc R U . . .
C22 C 1.4271(3) -0.0875(3) 0.6337(2) 0.0220(7) Uani 1 1 d . . . . .
C23 C 1.2890(3) 0.0051(3) 0.5346(2) 0.0223(7) Uani 1 1 d . . . . .
C24 C 1.3171(3) 0.1244(3) 0.6299(2) 0.0238(7) Uani 1 1 d . . . . .
O3W O 1.5868(6) -1.1071(6) 1.0615(4) 0.140(2) Uiso 1 1 d . . . . .
H5W H 1.6545 -1.1679 1.0542 0.210 Uiso 1 1 d R U . . .
H6W H 1.5795 -1.0890 1.0052 0.210 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O9 2.004(2) 2_857 ?
Ni1 O3 2.042(2) . ?
Ni1 O1W 2.080(2) . ?
Ni1 O6 2.087(2) 1_646 ?
Ni1 O2W 2.091(2) . ?
Ni1 O6 2.093(2) 2_846 ?
N1 C22 1.335(4) . ?
N1 C24 1.337(4) . ?
N2 C24 1.330(4) . ?
N2 C23 1.332(4) . ?
N3 C22 1.334(4) . ?
N3 C23 1.347(4) . ?
P1 O3 1.506(2) . ?
P1 O2 1.508(2) . ?
P1 O1 1.562(2) . ?
P1 C1 1.799(4) . ?
P2 O4 1.502(2) . ?
P2 O6 1.528(2) . ?
P2 O5 1.556(2) . ?
P2 C8 1.796(4) . ?
P3 O9 1.490(2) . ?
P3 O8 1.529(2) . ?
P3 O7 1.559(2) . ?
P3 C15 1.783(3) . ?
O6 Ni1 2.087(2) 1_464 ?
O6 Ni1 2.093(2) 2_846 ?
O9 Ni1 2.004(2) 2_857 ?
C1 C2 1.520(5) . ?
C2 C7 1.387(5) . ?
C2 C3 1.388(5) . ?
C3 C4 1.374(5) . ?
C4 C5 1.394(5) . ?
C5 C6 1.393(5) . ?
C5 C22 1.473(5) . ?
C6 C7 1.377(5) . ?
C8 C9 1.517(4) . ?
C9 C10 1.383(5) . ?
C9 C14 1.384(5) . ?
C10 C11 1.379(5) . ?
C11 C12 1.384(5) . ?
C12 C13 1.390(5) . ?
C12 C23 1.473(4) . ?
C13 C14 1.378(5) . ?
C15 C16 1.514(4) . ?
C16 C21 1.375(5) . ?
C16 C17 1.381(5) . ?
C17 C18 1.381(5) . ?
C18 C19 1.389(5) . ?
C19 C20 1.390(5) . ?
C19 C24 1.479(5) . ?
C20 C21 1.380(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
O9 Ni1 O3 93.73(9) 2_857 . ?
O9 Ni1 O1W 96.65(10) 2_857 . ?
O3 Ni1 O1W 89.88(10) . . ?
O9 Ni1 O6 94.69(8) 2_857 1_646 ?
O3 Ni1 O6 171.56(8) . 1_646 ?
O1W Ni1 O6 89.70(9) . 1_646 ?
O9 Ni1 O2W 87.96(9) 2_857 . ?
O3 Ni1 O2W 91.11(10) . . ?
O1W Ni1 O2W 175.21(9) . . ?
O6 Ni1 O2W 88.63(9) 1_646 . ?
O9 Ni1 O6 172.37(9) 2_857 2_846 ?
O3 Ni1 O6 91.81(8) . 2_846 ?
O1W Ni1 O6 88.60(9) . 2_846 ?
O6 Ni1 O6 79.75(8) 1_646 2_846 ?
O2W Ni1 O6 86.69(9) . 2_846 ?
C22 N1 C24 115.5(3) . . ?
C24 N2 C23 115.6(3) . . ?
C22 N3 C23 115.2(3) . . ?
O3 P1 O2 115.46(13) . . ?
O3 P1 O1 106.93(13) . . ?
O2 P1 O1 110.53(13) . . ?
O3 P1 C1 106.81(15) . . ?
O2 P1 C1 110.90(15) . . ?
O1 P1 C1 105.66(15) . . ?
O4 P2 O6 115.69(13) . . ?
O4 P2 O5 107.43(13) . . ?
O6 P2 O5 108.75(12) . . ?
O4 P2 C8 111.02(15) . . ?
O6 P2 C8 107.46(14) . . ?
O5 P2 C8 106.06(16) . . ?
O9 P3 O8 114.17(13) . . ?
O9 P3 O7 114.03(13) . . ?
O8 P3 O7 105.88(13) . . ?
O9 P3 C15 107.84(15) . . ?
O8 P3 C15 107.91(17) . . ?
O7 P3 C15 106.63(16) . . ?
P1 O3 Ni1 144.85(14) . . ?
P2 O6 Ni1 126.09(12) . 1_464 ?
P2 O6 Ni1 132.79(12) . 2_846 ?
Ni1 O6 Ni1 100.24(8) 1_464 2_846 ?
P3 O9 Ni1 148.46(16) . 2_857 ?
C2 C1 P1 114.0(2) . . ?
C7 C2 C3 118.0(3) . . ?
C7 C2 C1 120.8(3) . . ?
C3 C2 C1 121.2(3) . . ?
C4 C3 C2 121.5(3) . . ?
C3 C4 C5 120.5(3) . . ?
C6 C5 C4 117.8(3) . . ?
C6 C5 C22 120.4(3) . . ?
C4 C5 C22 121.8(3) . . ?
C7 C6 C5 121.2(3) . . ?
C6 C7 C2 120.8(3) . . ?
C9 C8 P2 113.3(2) . . ?
C10 C9 C14 118.4(3) . . ?
C10 C9 C8 121.6(3) . . ?
C14 C9 C8 120.0(3) . . ?
C11 C10 C9 120.8(3) . . ?
C10 C11 C12 120.8(3) . . ?
C11 C12 C13 118.4(3) . . ?
C11 C12 C23 121.9(3) . . ?
C13 C12 C23 119.7(3) . . ?
C14 C13 C12 120.5(3) . . ?
C13 C14 C9 121.0(3) . . ?
C16 C15 P3 116.8(2) . . ?
C21 C16 C17 119.0(3) . . ?
C21 C16 C15 119.6(3) . . ?
C17 C16 C15 121.4(3) . . ?
C18 C17 C16 120.7(3) . . ?
C17 C18 C19 120.3(3) . . ?
C18 C19 C20 118.7(3) . . ?
C18 C19 C24 121.3(3) . . ?
C20 C19 C24 120.0(3) . . ?
C21 C20 C19 120.3(3) . . ?
C16 C21 C20 121.0(3) . . ?
N3 C22 N1 124.5(3) . . ?
N3 C22 C5 118.5(3) . . ?
N1 C22 C5 117.0(3) . . ?
N2 C23 N3 124.4(3) . . ?
N2 C23 C12 117.4(3) . . ?
N3 C23 C12 118.2(3) . . ?
N2 C24 N1 124.5(3) . . ?
N2 C24 C19 118.4(3) . . ?
N1 C24 C19 117.1(3) . . ?

_refine_diff_density_max         1.423
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.076

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2081503'
loop_
_audit_author_name
_audit_author_address
'Si-Fu Tang'
;Qingdao Agricultural University
China
;
_audit_update_record             
;
2021-05-02 deposited with the CCDC.	2021-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H28 Co N3 O12 P3'
_chemical_formula_weight         702.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1826(3)
_cell_length_b                   10.4368(3)
_cell_length_c                   15.2457(4)
_cell_angle_alpha                74.176(3)
_cell_angle_beta                 73.039(3)
_cell_angle_gamma                79.044(2)
_cell_volume                     1480.23(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3888
_cell_measurement_theta_min      1.435
_cell_measurement_theta_max      24.993

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             722
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.808
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77153
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'micro-focus metaljet'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16659
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.435
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.925
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.925
_reflns_number_total             4959
_reflns_number_gt                3823
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0922P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4959
_refine_ls_number_parameters     388
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1433
_refine_ls_wR_factor_gt          0.1344
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      1.008
_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 0.39751(6) 0.63479(5) 0.02195(4) 0.02792(19) Uani 1 1 d . . . . .
P1 P -0.36398(10) 1.51984(10) -0.86369(7) 0.0245(3) Uani 1 1 d . . . . .
P2 P -0.37829(11) 2.13834(10) -0.14714(7) 0.0258(3) Uani 1 1 d . . . . .
P3 P 0.18037(10) 0.88948(10) -0.07275(7) 0.0264(3) Uani 1 1 d . . . . .
O1 O -0.2293(3) 1.4185(3) -0.8686(2) 0.0397(7) Uani 1 1 d . . . . .
H1A H -0.2323 1.3626 -0.8966 0.060 Uiso 1 1 calc R U . . .
O1W O 0.1006(7) 0.3770(8) 0.0579(4) 0.143(3) Uani 1 1 d . U . . .
H1W H 0.1701 0.3173 0.0587 0.171 Uiso 1 1 d R U . . .
H2W H 0.0482 0.4446 0.0746 0.171 Uiso 1 1 d R U . . .
O2W O 0.5478(3) 0.7558(3) -0.0770(2) 0.0453(8) Uani 1 1 d . . . . .
H3W H 0.5764 0.8215 -0.0682 0.054 Uiso 1 1 d R U . . .
H4W H 0.6225 0.7096 -0.0989 0.054 Uiso 1 1 d R U . . .
O2 O -0.3233(3) 1.6573(3) -0.8821(2) 0.0346(7) Uani 1 1 d . . . . .
O3W O 0.2528(3) 0.5039(3) 0.11563(19) 0.0377(7) Uani 1 1 d . . . . .
H5W H 0.3067 0.4454 0.1435 0.045 Uiso 1 1 d R U . . .
H6W H 0.1847 0.5530 0.0972 0.045 Uiso 1 1 d R U . . .
O3 O -0.4403(3) 1.5013(3) -0.93131(17) 0.0256(6) Uani 1 1 d . . . . .
O4 O -0.3547(3) 2.0066(3) -0.07275(19) 0.0362(7) Uani 1 1 d . . . . .
H4B H -0.2967 2.0140 -0.0474 0.054 Uiso 1 1 calc R U . . .
O5 O -0.5234(3) 2.1422(3) -0.1590(2) 0.0388(7) Uani 1 1 d . . . . .
H5A H -0.5718 2.2097 -0.1450 0.058 Uiso 1 1 calc R U . . .
O6 O -0.3567(3) 2.2614(3) -0.1236(2) 0.0337(7) Uani 1 1 d . . . . .
O7 O 0.1749(3) 0.9820(3) -0.01120(19) 0.0316(7) Uani 1 1 d . . . . .
O8 O 0.0316(3) 0.8758(3) -0.0753(2) 0.0354(7) Uani 1 1 d . . . . .
H8C H -0.0249 0.9258 -0.0455 0.053 Uiso 1 1 calc R U . . .
O9 O 0.2511(3) 0.7486(3) -0.0438(2) 0.0360(7) Uani 1 1 d . . . . .
N1 N -0.2384(4) 1.6177(3) -0.4360(2) 0.0294(8) Uani 1 1 d . . . . .
N2 N -0.1208(3) 1.3975(3) -0.4331(2) 0.0291(8) Uani 1 1 d . . . . .
N3 N -0.1012(4) 1.5193(3) -0.3284(2) 0.0309(8) Uani 1 1 d . . . . .
C1 C -0.2089(4) 1.5022(4) -0.4642(3) 0.0263(8) Uani 1 1 d . . . . .
C2 C -0.2749(4) 1.4928(4) -0.5360(3) 0.0278(9) Uani 1 1 d . . . . .
C3 C -0.2532(5) 1.3748(5) -0.5678(3) 0.0430(12) Uani 1 1 d . . . . .
H3A H -0.1951 1.3015 -0.5444 0.052 Uiso 1 1 calc R U . . .
C4 C -0.3182(5) 1.3673(5) -0.6338(3) 0.0449(12) Uani 1 1 d . . . . .
H4A H -0.3049 1.2880 -0.6535 0.054 Uiso 1 1 calc R U . . .
C5 C -0.4034(4) 1.4767(5) -0.6712(3) 0.0329(10) Uani 1 1 d . . . . .
C6 C -0.4232(5) 1.5925(5) -0.6394(3) 0.0369(10) Uani 1 1 d . . . . .
H6A H -0.4801 1.6665 -0.6634 0.044 Uiso 1 1 calc R U . . .
C7 C -0.3604(4) 1.6005(4) -0.5728(3) 0.0343(10) Uani 1 1 d . . . . .
H7A H -0.3758 1.6795 -0.5523 0.041 Uiso 1 1 calc R U . . .
C8 C -0.4701(4) 1.4710(5) -0.7461(3) 0.0363(10) Uani 1 1 d . . . . .
H8A H -0.5569 1.5294 -0.7400 0.044 Uiso 1 1 calc R U . . .
H8B H -0.4907 1.3802 -0.7357 0.044 Uiso 1 1 calc R U . . .
C9 C -0.1809(4) 1.6214(4) -0.3695(3) 0.0281(9) Uani 1 1 d . . . . .
C10 C -0.2044(4) 1.7485(4) -0.3386(3) 0.0299(9) Uani 1 1 d . . . . .
C11 C -0.3025(5) 1.8522(5) -0.3655(3) 0.0433(11) Uani 1 1 d . . . . .
H11A H -0.3561 1.8418 -0.4025 0.052 Uiso 1 1 calc R U . . .
C12 C -0.3209(5) 1.9714(5) -0.3372(3) 0.0447(12) Uani 1 1 d . . . . .
H12A H -0.3878 2.0398 -0.3551 0.054 Uiso 1 1 calc R U . . .
C13 C -0.2418(5) 1.9901(4) -0.2832(3) 0.0344(10) Uani 1 1 d . . . . .
C14 C -0.1443(5) 1.8860(5) -0.2554(3) 0.0385(10) Uani 1 1 d . . . . .
H14A H -0.0910 1.8965 -0.2182 0.046 Uiso 1 1 calc R U . . .
C15 C -0.1263(5) 1.7667(4) -0.2829(3) 0.0360(10) Uani 1 1 d . . . . .
H15A H -0.0608 1.6976 -0.2638 0.043 Uiso 1 1 calc R U . . .
C16 C -0.2562(5) 2.1205(4) -0.2552(3) 0.0387(10) Uani 1 1 d . . . . .
H16A H -0.2812 2.1925 -0.3053 0.046 Uiso 1 1 calc R U . . .
H16B H -0.1663 2.1331 -0.2513 0.046 Uiso 1 1 calc R U . . .
C17 C -0.0709(4) 1.4112(4) -0.3647(3) 0.0267(9) Uani 1 1 d . . . . .
C18 C 0.0238(4) 1.2991(4) -0.3257(3) 0.0270(9) Uani 1 1 d . . . . .
C19 C 0.0694(4) 1.1865(4) -0.3641(3) 0.0317(9) Uani 1 1 d . . . . .
H19A H 0.0457 1.1838 -0.4180 0.038 Uiso 1 1 calc R U . . .
C20 C 0.1500(4) 1.0792(4) -0.3219(3) 0.0337(10) Uani 1 1 d . . . . .
H20A H 0.1798 1.0048 -0.3482 0.040 Uiso 1 1 calc R U . . .
C21 C 0.1876(4) 1.0790(4) -0.2416(3) 0.0301(9) Uani 1 1 d . . . . .
C22 C 0.1467(5) 1.1934(4) -0.2064(3) 0.0360(10) Uani 1 1 d . . . . .
H22A H 0.1738 1.1969 -0.1540 0.043 Uiso 1 1 calc R U . . .
C23 C 0.0669(4) 1.3021(4) -0.2473(3) 0.0320(9) Uani 1 1 d . . . . .
H23A H 0.0416 1.3780 -0.2227 0.038 Uiso 1 1 calc R U . . .
C24 C 0.2684(4) 0.9568(4) -0.1926(3) 0.0358(10) Uani 1 1 d . . . . .
H24A H 0.3564 0.9808 -0.1937 0.043 Uiso 1 1 calc R U . . .
H24B H 0.2875 0.8876 -0.2277 0.043 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O6 2.029(3) 2_585 ?
Co1 O9 2.046(3) . ?
Co1 O3 2.108(3) 1_646 ?
Co1 O3W 2.133(3) . ?
Co1 O2W 2.136(3) . ?
Co1 O3 2.145(3) 2_574 ?
P1 O2 1.499(3) . ?
P1 O3 1.529(2) . ?
P1 O1 1.561(3) . ?
P1 C8 1.795(4) . ?
P2 O6 1.494(3) . ?
P2 O5 1.532(3) . ?
P2 O4 1.555(3) . ?
P2 C16 1.782(4) . ?
P3 O7 1.503(3) . ?
P3 O9 1.518(3) . ?
P3 O8 1.561(3) . ?
P3 C24 1.795(5) . ?
O3 Co1 2.108(3) 1_464 ?
O3 Co1 2.145(3) 2_574 ?
O6 Co1 2.029(3) 2_585 ?
N1 C9 1.323(5) . ?
N1 C1 1.341(5) . ?
N2 C17 1.338(5) . ?
N2 C1 1.348(5) . ?
N3 C17 1.334(5) . ?
N3 C9 1.338(5) . ?
C1 C2 1.473(5) . ?
C2 C7 1.381(6) . ?
C2 C3 1.399(6) . ?
C3 C4 1.382(6) . ?
C4 C5 1.392(6) . ?
C5 C6 1.381(6) . ?
C5 C8 1.508(5) . ?
C6 C7 1.375(5) . ?
C9 C10 1.480(6) . ?
C10 C15 1.389(5) . ?
C10 C11 1.387(6) . ?
C11 C12 1.387(6) . ?
C12 C13 1.378(6) . ?
C13 C14 1.389(6) . ?
C13 C16 1.504(6) . ?
C14 C15 1.383(6) . ?
C17 C18 1.476(6) . ?
C18 C19 1.396(6) . ?
C18 C23 1.397(5) . ?
C19 C20 1.381(6) . ?
C20 C21 1.384(5) . ?
C21 C22 1.385(6) . ?
C21 C24 1.517(6) . ?
C22 C23 1.377(6) . ?

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
O6 Co1 O9 95.45(11) 2_585 . ?
O6 Co1 O3 94.80(10) 2_585 1_646 ?
O9 Co1 O3 169.66(10) . 1_646 ?
O6 Co1 O3W 87.92(11) 2_585 . ?
O9 Co1 O3W 92.05(12) . . ?
O3 Co1 O3W 89.72(11) 1_646 . ?
O6 Co1 O2W 95.69(12) 2_585 . ?
O9 Co1 O2W 88.77(12) . . ?
O3 Co1 O2W 88.82(11) 1_646 . ?
O3W Co1 O2W 176.21(12) . . ?
O6 Co1 O3 171.40(10) 2_585 2_574 ?
O9 Co1 O3 90.50(10) . 2_574 ?
O3 Co1 O3 79.47(9) 1_646 2_574 ?
O3W Co1 O3 85.66(11) . 2_574 ?
O2W Co1 O3 90.63(12) . 2_574 ?
O2 P1 O3 115.49(15) . . ?
O2 P1 O1 107.60(16) . . ?
O3 P1 O1 108.89(15) . . ?
O2 P1 C8 111.16(19) . . ?
O3 P1 C8 107.54(16) . . ?
O1 P1 C8 105.7(2) . . ?
O6 P2 O5 113.77(16) . . ?
O6 P2 O4 114.02(16) . . ?
O5 P2 O4 105.80(16) . . ?
O6 P2 C16 108.18(19) . . ?
O5 P2 C16 108.1(2) . . ?
O4 P2 C16 106.6(2) . . ?
O7 P3 O9 115.09(15) . . ?
O7 P3 O8 110.64(16) . . ?
O9 P3 O8 107.19(16) . . ?
O7 P3 C24 110.78(19) . . ?
O9 P3 C24 107.08(19) . . ?
O8 P3 C24 105.55(17) . . ?
P1 O3 Co1 126.31(16) . 1_464 ?
P1 O3 Co1 132.31(16) . 2_574 ?
Co1 O3 Co1 100.53(9) 1_464 2_574 ?
P2 O6 Co1 145.70(19) . 2_585 ?
P3 O9 Co1 144.92(17) . . ?
C9 N1 C1 115.4(3) . . ?
C17 N2 C1 115.1(3) . . ?
C17 N3 C9 115.3(3) . . ?
N1 C1 N2 124.2(3) . . ?
N1 C1 C2 117.0(3) . . ?
N2 C1 C2 118.8(3) . . ?
C7 C2 C3 118.6(3) . . ?
C7 C2 C1 120.4(4) . . ?
C3 C2 C1 121.0(4) . . ?
C4 C3 C2 120.0(4) . . ?
C3 C4 C5 121.1(4) . . ?
C6 C5 C4 118.2(4) . . ?
C6 C5 C8 120.5(4) . . ?
C4 C5 C8 121.3(4) . . ?
C7 C6 C5 121.2(4) . . ?
C6 C7 C2 120.9(4) . . ?
C5 C8 P1 113.3(3) . . ?
N1 C9 N3 125.0(4) . . ?
N1 C9 C10 117.9(3) . . ?
N3 C9 C10 117.1(3) . . ?
C15 C10 C11 118.6(4) . . ?
C15 C10 C9 120.2(4) . . ?
C11 C10 C9 121.2(3) . . ?
C12 C11 C10 120.2(4) . . ?
C13 C12 C11 121.1(4) . . ?
C12 C13 C14 118.9(4) . . ?
C12 C13 C16 121.9(4) . . ?
C14 C13 C16 119.2(4) . . ?
C15 C14 C13 120.2(4) . . ?
C14 C15 C10 121.0(4) . . ?
C13 C16 P2 117.1(3) . . ?
N3 C17 N2 124.6(4) . . ?
N3 C17 C18 117.4(3) . . ?
N2 C17 C18 118.0(4) . . ?
C19 C18 C23 118.5(4) . . ?
C19 C18 C17 121.2(3) . . ?
C23 C18 C17 120.3(4) . . ?
C20 C19 C18 119.8(4) . . ?
C21 C20 C19 122.0(4) . . ?
C20 C21 C22 117.8(4) . . ?
C20 C21 C24 121.2(4) . . ?
C22 C21 C24 121.0(4) . . ?
C23 C22 C21 121.4(4) . . ?
C22 C23 C18 120.5(4) . . ?
C21 C24 P3 113.7(3) . . ?

_refine_diff_density_max         0.689
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.097

_shelxl_version_number           2013-2

