# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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
_audit_block_doi                 10.5517/ccdc.csd.cc25yqpk
_database_code_depnum_ccdc_archive 'CCDC 2024569'
loop_
_audit_author_name
_audit_author_address
'Shuyang Chen'
;Nanyang Normal University
China
;
_audit_update_record             
;
2021-08-05 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H40 Co N12 O0 P2'
_chemical_formula_weight         905.79

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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.2921(7)
_cell_length_b                   21.5474(9)
_cell_length_c                   15.6029(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.754(2)
_cell_angle_gamma                90
_cell_volume                     4788.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             1876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.471
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8517
_exptl_absorpt_correction_T_max  0.8712
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39843
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.017
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9401
_reflns_number_gt                6356
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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-2018/3 (Sheldrick, 2018)'
_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)+(0.0473P)²+3.8200P] 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         9401
_refine_ls_number_parameters     596
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1406
_refine_ls_wR_factor_gt          0.1248
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.026
_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
Co1 Co 1.43520(4) 0.27880(2) 0.29756(3) 0.07742(19) Uani 1 1 d D . . . .
N1 N 1.3327(3) 0.27321(18) 0.2059(2) 0.0981(12) Uani 1 1 d . . . . .
N2 N 1.2556(3) 0.29273(15) 0.2104(2) 0.0747(9) Uani 1 1 d . . . . .
N3 N 1.1804(3) 0.31139(18) 0.2113(3) 0.0998(12) Uani 1 1 d . . . . .
N4 N 1.5489(3) 0.32201(18) 0.2613(3) 0.1051(12) Uani 1 1 d . . . . .
N5 N 1.5652(2) 0.35173(14) 0.2024(2) 0.0648(7) Uani 1 1 d . . . . .
N6 N 1.5899(3) 0.38042(19) 0.1501(2) 0.1044(13) Uani 1 1 d . . . . .
N7 N 1.4765(2) 0.19392(17) 0.3223(3) 0.0949(11) Uani 1 1 d . . . . .
N8 N 1.5449(2) 0.16872(15) 0.3137(2) 0.0728(9) Uani 1 1 d . . . . .
N9 N 1.6127(3) 0.1434(2) 0.3064(3) 0.1417(19) Uani 1 1 d . . . . .
N10 N 1.3870(6) 0.3295(4) 0.3903(5) 0.087(3) Uani 0.716(9) 1 d D . P A 1
N11 N 1.3654(5) 0.3166(5) 0.4581(4) 0.0645(19) Uani 0.716(9) 1 d D . P A 1
N12 N 1.3469(4) 0.3032(3) 0.5265(4) 0.111(3) Uani 0.716(9) 1 d D . P A 1
P1 P 0.97707(5) 0.12390(3) 0.32646(5) 0.04477(19) Uani 1 1 d . . . . .
P2 P 0.83078(5) 0.40387(3) 0.51265(5) 0.04527(19) Uani 1 1 d . . . . .
C1 C 0.9752(2) 0.06729(14) 0.24241(19) 0.0517(7) Uani 1 1 d . . . . .
C2 C 0.9236(2) 0.07697(19) 0.1646(2) 0.0682(10) Uani 1 1 d . . . . .
H2 H 0.888245 0.112897 0.154753 0.082 Uiso 1 1 calc R U . . .
C3 C 0.9259(3) 0.0316(3) 0.1014(3) 0.1046(18) Uani 1 1 d . . . . .
H3 H 0.892190 0.037633 0.048458 0.126 Uiso 1 1 calc R U . . .
C4 C 0.9764(4) -0.0213(3) 0.1156(4) 0.115(2) Uani 1 1 d . . . . .
H4 H 0.976341 -0.051167 0.072658 0.138 Uiso 1 1 calc R U . . .
C5 C 1.0276(3) -0.03104(19) 0.1929(3) 0.0947(15) Uani 1 1 d . . . . .
H5 H 1.062059 -0.067389 0.202209 0.114 Uiso 1 1 calc R U . . .
C6 C 1.0278(3) 0.01331(16) 0.2567(2) 0.0681(9) Uani 1 1 d . . . . .
H6 H 1.062735 0.007189 0.308977 0.082 Uiso 1 1 calc R U . . .
C7 C 1.0973(2) 0.13632(12) 0.36344(18) 0.0455(7) Uani 1 1 d . . . . .
C8 C 1.1642(2) 0.14056(16) 0.3040(2) 0.0622(8) Uani 1 1 d . . . . .
H8 H 1.146098 0.135752 0.245725 0.075 Uiso 1 1 calc R U . . .
C9 C 1.2567(2) 0.15176(17) 0.3303(2) 0.0712(10) Uani 1 1 d . . . . .
H9 H 1.300989 0.154615 0.290053 0.085 Uiso 1 1 calc R U . . .
C10 C 1.2833(2) 0.15874(16) 0.4162(3) 0.0687(9) Uani 1 1 d . . . . .
H10 H 1.345940 0.166421 0.434159 0.082 Uiso 1 1 calc R U . . .
C11 C 1.2186(2) 0.15448(16) 0.4759(2) 0.0668(9) Uani 1 1 d . . . . .
H11 H 1.237356 0.159233 0.534001 0.080 Uiso 1 1 calc R U . . .
C12 C 1.1250(2) 0.14310(14) 0.44985(19) 0.0548(8) Uani 1 1 d . . . . .
H12 H 1.081112 0.140038 0.490420 0.066 Uiso 1 1 calc R U . . .
C13 C 0.9125(2) 0.09729(14) 0.41281(18) 0.0482(7) Uani 1 1 d . . . . .
C14 C 0.8877(2) 0.03578(15) 0.4206(2) 0.0583(8) Uani 1 1 d . . . . .
H14 H 0.904162 0.006817 0.380257 0.070 Uiso 1 1 calc R U . . .
C15 C 0.8383(3) 0.0176(2) 0.4886(3) 0.0800(11) Uani 1 1 d . . . . .
H15 H 0.820497 -0.023662 0.493731 0.096 Uiso 1 1 calc R U . . .
C16 C 0.8154(3) 0.0602(3) 0.5487(3) 0.0916(14) Uani 1 1 d . . . . .
H16 H 0.782141 0.047532 0.594406 0.110 Uiso 1 1 calc R U . . .
C17 C 0.8409(3) 0.1211(2) 0.5422(3) 0.0882(13) Uani 1 1 d . . . . .
H17 H 0.825588 0.149588 0.583638 0.106 Uiso 1 1 calc R U . . .
C18 C 0.8892(2) 0.14002(18) 0.4743(2) 0.0681(9) Uani 1 1 d . . . . .
H18 H 0.906254 0.181439 0.469473 0.082 Uiso 1 1 calc R U . . .
C19 C 0.9241(2) 0.19440(15) 0.28620(19) 0.0551(8) Uani 1 1 d . . . . .
C20 C 0.9796(3) 0.24410(15) 0.2639(2) 0.0664(9) Uani 1 1 d . . . . .
H20 H 1.044731 0.241564 0.271427 0.080 Uiso 1 1 calc R U . . .
C21 C 0.9364(3) 0.29729(18) 0.2303(3) 0.0856(12) Uani 1 1 d . . . . .
H21 H 0.972728 0.330747 0.215242 0.103 Uiso 1 1 calc R U . . .
C22 C 0.8405(4) 0.3010(2) 0.2192(3) 0.0891(13) Uani 1 1 d . . . . .
H22 H 0.812195 0.336784 0.196056 0.107 Uiso 1 1 calc R U . . .
C23 C 0.7857(3) 0.2522(2) 0.2418(3) 0.0877(13) Uani 1 1 d . . . . .
H23 H 0.720637 0.255432 0.234449 0.105 Uiso 1 1 calc R U . . .
C24 C 0.8266(2) 0.19837(18) 0.2755(2) 0.0712(10) Uani 1 1 d . . . . .
H24 H 0.789580 0.165332 0.290809 0.085 Uiso 1 1 calc R U . . .
C25 C 0.8390(2) 0.45380(13) 0.60536(19) 0.0485(7) Uani 1 1 d . . . . .
C26 C 0.9071(3) 0.44440(17) 0.6714(2) 0.0701(10) Uani 1 1 d . . . . .
H26 H 0.948783 0.411386 0.669320 0.084 Uiso 1 1 calc R U . . .
C27 C 0.9135(3) 0.4842(2) 0.7411(2) 0.0965(14) Uani 1 1 d . . . . .
H27 H 0.959514 0.477600 0.785865 0.116 Uiso 1 1 calc R U . . .
C28 C 0.8531(3) 0.5331(2) 0.7450(3) 0.0830(12) Uani 1 1 d . . . . .
H28 H 0.858150 0.559582 0.792245 0.100 Uiso 1 1 calc R U . . .
C29 C 0.7857(3) 0.54306(16) 0.6799(2) 0.0706(10) Uani 1 1 d . . . . .
H29 H 0.744847 0.576474 0.682478 0.085 Uiso 1 1 calc R U . . .
C30 C 0.7776(2) 0.50347(15) 0.6095(2) 0.0643(9) Uani 1 1 d . . . . .
H30 H 0.731143 0.510195 0.565156 0.077 Uiso 1 1 calc R U . . .
C31 C 0.8113(2) 0.45107(13) 0.41887(19) 0.0484(7) Uani 1 1 d . . . . .
C32 C 0.7607(2) 0.42801(14) 0.34574(19) 0.0535(7) Uani 1 1 d . . . . .
H32 H 0.732262 0.389256 0.347098 0.064 Uiso 1 1 calc R U . . .
C33 C 0.7529(2) 0.46254(15) 0.2715(2) 0.0623(9) Uani 1 1 d . . . . .
H33 H 0.720180 0.446694 0.222323 0.075 Uiso 1 1 calc R U . . .
C34 C 0.7931(2) 0.52020(15) 0.2695(2) 0.0616(8) Uani 1 1 d . . . . .
H34 H 0.787842 0.543120 0.218787 0.074 Uiso 1 1 calc R U . . .
C35 C 0.8413(2) 0.54449(16) 0.3422(2) 0.0668(9) Uani 1 1 d . . . . .
H35 H 0.867256 0.584032 0.341055 0.080 Uiso 1 1 calc R U . . .
C36 C 0.8507(2) 0.50966(15) 0.4164(2) 0.0606(8) Uani 1 1 d . . . . .
H36 H 0.883797 0.525650 0.465266 0.073 Uiso 1 1 calc R U . . .
C37 C 0.9383(2) 0.36164(13) 0.50769(19) 0.0476(7) Uani 1 1 d . . . . .
C38 C 1.0005(2) 0.37610(14) 0.4468(2) 0.0585(8) Uani 1 1 d . . . . .
H38 H 0.985413 0.406452 0.405569 0.070 Uiso 1 1 calc R U . . .
C39 C 1.0852(2) 0.34478(17) 0.4482(3) 0.0774(11) Uani 1 1 d . . . . .
H39 H 1.127054 0.354129 0.407465 0.093 Uiso 1 1 calc R U . . .
C40 C 1.1082(3) 0.30032(16) 0.5088(3) 0.0824(12) Uani 1 1 d . . . . .
H40 H 1.165991 0.280398 0.509978 0.099 Uiso 1 1 calc R U . . .
C41 C 1.0462(3) 0.28505(16) 0.5677(3) 0.0766(11) Uani 1 1 d . . . . .
H41 H 1.061859 0.254318 0.608195 0.092 Uiso 1 1 calc R U . . .
C42 C 0.9603(2) 0.31497(14) 0.5675(2) 0.0603(8) Uani 1 1 d . . . . .
H42 H 0.917844 0.303936 0.606978 0.072 Uiso 1 1 calc R U . . .
C43 C 0.7368(2) 0.34951(13) 0.51739(18) 0.0466(7) Uani 1 1 d . . . . .
C44 C 0.7416(2) 0.29303(15) 0.4753(2) 0.0634(9) Uani 1 1 d . . . . .
H44 H 0.794741 0.282812 0.447623 0.076 Uiso 1 1 calc R U . . .
C45 C 0.6670(3) 0.25189(17) 0.4746(3) 0.0756(10) Uani 1 1 d . . . . .
H45 H 0.670048 0.214042 0.446320 0.091 Uiso 1 1 calc R U . . .
C46 C 0.5890(3) 0.26675(17) 0.5154(2) 0.0723(10) Uani 1 1 d . . . . .
H46 H 0.539459 0.238802 0.515427 0.087 Uiso 1 1 calc R U . . .
C47 C 0.5839(2) 0.32283(17) 0.5562(2) 0.0677(9) Uani 1 1 d . . . . .
H47 H 0.530215 0.332890 0.583178 0.081 Uiso 1 1 calc R U . . .
C48 C 0.6569(2) 0.36435(15) 0.55781(19) 0.0555(8) Uani 1 1 d . . . . .
H48 H 0.652810 0.402211 0.585862 0.067 Uiso 1 1 calc R U . . .
N10A N 1.3733(16) 0.2953(8) 0.4018(12) 0.121(8) Uani 0.284(9) 1 d D . P A 2
N11A N 1.3587(19) 0.3404(7) 0.4364(14) 0.072(7) Uani 0.284(9) 1 d D . P A 2
N12A N 1.3398(11) 0.3779(8) 0.4828(10) 0.114(6) Uani 0.284(9) 1 d D . P A 2


_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 N10A 1.947(15) . ?
Co1 N7 1.951(4) . ?
Co1 N1 1.964(4) . ?
Co1 N10 1.982(7) . ?
Co1 N4 1.995(4) . ?
N1 N2 1.187(5) . ?
N2 N3 1.148(5) . ?
N4 N5 1.159(4) . ?
N5 N6 1.106(4) . ?
N7 N8 1.136(4) . ?
N8 N9 1.127(5) . ?
N10 N11 1.161(9) . ?
N11 N12 1.156(7) . ?
P1 C7 1.787(3) . ?
P1 C19 1.788(3) . ?
P1 C1 1.790(3) . ?
P1 C13 1.789(3) . ?
P2 C31 1.785(3) . ?
P2 C43 1.788(3) . ?
P2 C37 1.793(3) . ?
P2 C25 1.799(3) . ?
C1 C2 1.384(4) . ?
C1 C6 1.392(5) . ?
C2 C3 1.390(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.358(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.381(4) . ?
C7 C8 1.389(4) . ?
C8 C9 1.372(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.372(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.369(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.380(4) . ?
C13 C18 1.390(4) . ?
C14 C15 1.380(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.371(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.368(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.393(4) . ?
C19 C20 1.394(5) . ?
C20 C21 1.384(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.370(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.374(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.383(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.373(4) . ?
C25 C30 1.389(4) . ?
C26 C27 1.381(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.368(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.357(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.388(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.384(4) . ?
C31 C32 1.391(4) . ?
C32 C33 1.373(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.370(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.381(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.377(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.389(4) . ?
C37 C42 1.390(4) . ?
C38 C39 1.385(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.366(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.368(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.387(5) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C48 1.387(4) . ?
C43 C44 1.388(4) . ?
C44 C45 1.386(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.366(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.371(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.373(4) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
N10A N11A 1.139(14) . ?
N11A N12A 1.134(15) . ?

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
N10A Co1 N7 99.0(7) . . ?
N10A Co1 N1 104.8(7) . . ?
N7 Co1 N1 106.39(16) . . ?
N7 Co1 N10 119.4(2) . . ?
N1 Co1 N10 106.4(3) . . ?
N10A Co1 N4 126.1(6) . . ?
N7 Co1 N4 104.69(16) . . ?
N1 Co1 N4 113.44(17) . . ?
N10 Co1 N4 106.9(3) . . ?
N2 N1 Co1 125.2(3) . . ?
N3 N2 N1 177.4(4) . . ?
N5 N4 Co1 134.8(3) . . ?
N6 N5 N4 172.7(4) . . ?
N8 N7 Co1 132.4(3) . . ?
N9 N8 N7 178.9(5) . . ?
N11 N10 Co1 131.9(8) . . ?
N12 N11 N10 177.7(9) . . ?
C7 P1 C19 110.72(14) . . ?
C7 P1 C1 107.10(14) . . ?
C19 P1 C1 109.97(15) . . ?
C7 P1 C13 110.30(13) . . ?
C19 P1 C13 107.90(15) . . ?
C1 P1 C13 110.87(14) . . ?
C31 P2 C43 109.90(14) . . ?
C31 P2 C37 109.27(14) . . ?
C43 P2 C37 108.58(13) . . ?
C31 P2 C25 108.29(14) . . ?
C43 P2 C25 110.96(13) . . ?
C37 P2 C25 109.82(14) . . ?
C2 C1 C6 120.5(3) . . ?
C2 C1 P1 121.0(3) . . ?
C6 C1 P1 118.5(3) . . ?
C1 C2 C3 118.3(4) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 121.2(5) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 120.6(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.7(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 119.6(4) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
C12 C7 C8 119.2(3) . . ?
C12 C7 P1 121.4(2) . . ?
C8 C7 P1 119.4(2) . . ?
C9 C8 C7 120.7(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 119.6(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 119.7(3) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C18 119.8(3) . . ?
C14 C13 P1 121.7(2) . . ?
C18 C13 P1 118.4(3) . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 C14 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 119.7(4) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C13 120.1(4) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C24 C19 C20 120.5(3) . . ?
C24 C19 P1 119.0(3) . . ?
C20 C19 P1 120.5(3) . . ?
C21 C20 C19 119.1(4) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.6(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C24 120.5(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C19 119.0(4) . . ?
C23 C24 H24 120.5 . . ?
C19 C24 H24 120.5 . . ?
C26 C25 C30 119.3(3) . . ?
C26 C25 P2 120.7(2) . . ?
C30 C25 P2 119.9(2) . . ?
C25 C26 C27 119.7(3) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 120.9(4) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C27 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 119.9(3) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C36 C31 C32 119.2(3) . . ?
C36 C31 P2 120.4(2) . . ?
C32 C31 P2 120.3(2) . . ?
C33 C32 C31 119.9(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 120.4(3) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 119.4(3) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C31 120.6(3) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C38 C37 C42 120.0(3) . . ?
C38 C37 P2 121.0(2) . . ?
C42 C37 P2 119.0(2) . . ?
C39 C38 C37 119.2(3) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C40 C39 C38 120.8(4) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C41 120.1(3) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C42 120.6(4) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C37 119.2(3) . . ?
C41 C42 H42 120.4 . . ?
C37 C42 H42 120.4 . . ?
C48 C43 C44 119.5(3) . . ?
C48 C43 P2 121.2(2) . . ?
C44 C43 P2 119.2(2) . . ?
C45 C44 C43 119.7(3) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C46 C45 C44 120.2(3) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C47 120.0(3) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C48 120.8(3) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C47 C48 C43 119.7(3) . . ?
C47 C48 H48 120.2 . . ?
C43 C48 H48 120.2 . . ?
N11A N10A Co1 132(2) . . ?
N12A N11A N10A 167(3) . . ?

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
C7 P1 C1 C2 -131.0(3) . . . . ?
C19 P1 C1 C2 -10.7(3) . . . . ?
C13 P1 C1 C2 108.6(3) . . . . ?
C7 P1 C1 C6 48.4(3) . . . . ?
C19 P1 C1 C6 168.7(3) . . . . ?
C13 P1 C1 C6 -72.0(3) . . . . ?
C6 C1 C2 C3 -0.2(5) . . . . ?
P1 C1 C2 C3 179.2(3) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
C2 C3 C4 C5 -0.7(7) . . . . ?
C3 C4 C5 C6 0.0(7) . . . . ?
C4 C5 C6 C1 0.6(6) . . . . ?
C2 C1 C6 C5 -0.5(5) . . . . ?
P1 C1 C6 C5 -179.9(3) . . . . ?
C19 P1 C7 C12 100.6(3) . . . . ?
C1 P1 C7 C12 -139.5(2) . . . . ?
C13 P1 C7 C12 -18.7(3) . . . . ?
C19 P1 C7 C8 -78.0(3) . . . . ?
C1 P1 C7 C8 41.9(3) . . . . ?
C13 P1 C7 C8 162.7(2) . . . . ?
C12 C7 C8 C9 -0.5(5) . . . . ?
P1 C7 C8 C9 178.2(3) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C8 C9 C10 C11 0.1(6) . . . . ?
C9 C10 C11 C12 -0.1(6) . . . . ?
C8 C7 C12 C11 0.5(5) . . . . ?
P1 C7 C12 C11 -178.1(2) . . . . ?
C10 C11 C12 C7 -0.3(5) . . . . ?
C7 P1 C13 C14 -103.1(3) . . . . ?
C19 P1 C13 C14 135.9(3) . . . . ?
C1 P1 C13 C14 15.4(3) . . . . ?
C7 P1 C13 C18 75.4(3) . . . . ?
C19 P1 C13 C18 -45.6(3) . . . . ?
C1 P1 C13 C18 -166.1(2) . . . . ?
C18 C13 C14 C15 1.2(5) . . . . ?
P1 C13 C14 C15 179.7(3) . . . . ?
C13 C14 C15 C16 -1.0(5) . . . . ?
C14 C15 C16 C17 0.1(6) . . . . ?
C15 C16 C17 C18 0.7(7) . . . . ?
C16 C17 C18 C13 -0.4(6) . . . . ?
C14 C13 C18 C17 -0.5(5) . . . . ?
P1 C13 C18 C17 -179.0(3) . . . . ?
C7 P1 C19 C24 -163.4(3) . . . . ?
C1 P1 C19 C24 78.4(3) . . . . ?
C13 P1 C19 C24 -42.6(3) . . . . ?
C7 P1 C19 C20 18.1(3) . . . . ?
C1 P1 C19 C20 -100.0(3) . . . . ?
C13 P1 C19 C20 138.9(3) . . . . ?
C24 C19 C20 C21 -0.5(5) . . . . ?
P1 C19 C20 C21 177.9(3) . . . . ?
C19 C20 C21 C22 0.0(6) . . . . ?
C20 C21 C22 C23 0.6(6) . . . . ?
C21 C22 C23 C24 -0.6(6) . . . . ?
C22 C23 C24 C19 0.1(6) . . . . ?
C20 C19 C24 C23 0.5(5) . . . . ?
P1 C19 C24 C23 -178.0(3) . . . . ?
C31 P2 C25 C26 -136.5(3) . . . . ?
C43 P2 C25 C26 102.8(3) . . . . ?
C37 P2 C25 C26 -17.2(3) . . . . ?
C31 P2 C25 C30 41.8(3) . . . . ?
C43 P2 C25 C30 -78.9(3) . . . . ?
C37 P2 C25 C30 161.0(3) . . . . ?
C30 C25 C26 C27 0.2(5) . . . . ?
P2 C25 C26 C27 178.5(3) . . . . ?
C25 C26 C27 C28 -0.3(7) . . . . ?
C26 C27 C28 C29 0.0(7) . . . . ?
C27 C28 C29 C30 0.3(6) . . . . ?
C28 C29 C30 C25 -0.4(5) . . . . ?
C26 C25 C30 C29 0.1(5) . . . . ?
P2 C25 C30 C29 -178.1(3) . . . . ?
C43 P2 C31 C36 155.0(3) . . . . ?
C37 P2 C31 C36 -85.9(3) . . . . ?
C25 P2 C31 C36 33.7(3) . . . . ?
C43 P2 C31 C32 -28.7(3) . . . . ?
C37 P2 C31 C32 90.4(3) . . . . ?
C25 P2 C31 C32 -150.0(2) . . . . ?
C36 C31 C32 C33 2.0(5) . . . . ?
P2 C31 C32 C33 -174.4(2) . . . . ?
C31 C32 C33 C34 -1.3(5) . . . . ?
C32 C33 C34 C35 -0.5(5) . . . . ?
C33 C34 C35 C36 1.5(5) . . . . ?
C34 C35 C36 C31 -0.8(5) . . . . ?
C32 C31 C36 C35 -0.9(5) . . . . ?
P2 C31 C36 C35 175.4(3) . . . . ?
C31 P2 C37 C38 11.5(3) . . . . ?
C43 P2 C37 C38 131.3(2) . . . . ?
C25 P2 C37 C38 -107.2(3) . . . . ?
C31 P2 C37 C42 -170.4(2) . . . . ?
C43 P2 C37 C42 -50.5(3) . . . . ?
C25 P2 C37 C42 71.0(3) . . . . ?
C42 C37 C38 C39 -1.8(5) . . . . ?
P2 C37 C38 C39 176.3(2) . . . . ?
C37 C38 C39 C40 -0.3(5) . . . . ?
C38 C39 C40 C41 1.7(6) . . . . ?
C39 C40 C41 C42 -0.9(6) . . . . ?
C40 C41 C42 C37 -1.2(5) . . . . ?
C38 C37 C42 C41 2.6(5) . . . . ?
P2 C37 C42 C41 -175.6(3) . . . . ?
C31 P2 C43 C48 -89.1(3) . . . . ?
C37 P2 C43 C48 151.5(2) . . . . ?
C25 P2 C43 C48 30.7(3) . . . . ?
C31 P2 C43 C44 86.9(3) . . . . ?
C37 P2 C43 C44 -32.5(3) . . . . ?
C25 P2 C43 C44 -153.3(2) . . . . ?
C48 C43 C44 C45 -0.5(5) . . . . ?
P2 C43 C44 C45 -176.6(3) . . . . ?
C43 C44 C45 C46 -0.2(6) . . . . ?
C44 C45 C46 C47 0.8(6) . . . . ?
C45 C46 C47 C48 -0.9(6) . . . . ?
C46 C47 C48 C43 0.2(5) . . . . ?
C44 C43 C48 C47 0.4(5) . . . . ?
P2 C43 C48 C47 176.4(2) . . . . ?
Co1 N10A N11A N12A -169(11) . . . . ?

_refine_diff_density_max         0.784
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.046



####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1945220'
loop_
_audit_author_name
_audit_author_address
'Shuyang Chen'
;Nanyang Normal University
China
;
_audit_update_record             
;
2021-08-05 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H40 Co N4 P2 S4'
_chemical_formula_weight         969.99

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.538(3)
_cell_length_b                   15.0939(18)
_cell_length_c                   14.9601(18)
_cell_angle_alpha                90
_cell_angle_beta                 108.721(2)
_cell_angle_gamma                90
_cell_volume                     4820.0(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4149
_cell_measurement_theta_min      2.383
_cell_measurement_theta_max      26.625

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             2004
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.636
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8728
_exptl_absorpt_correction_T_max  0.9163
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11605
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.652
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             5410
_reflns_number_gt                4123
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0769P)²+1.1571P] 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         5410
_refine_ls_number_parameters     285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1318
_refine_ls_wR_factor_gt          0.1177
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
Co1 Co 0.500000 0.10484(3) 0.750000 0.05427(15) Uani 1 2 d S T P . .
C1 C 0.37727(9) 0.45603(13) 0.23764(14) 0.0414(4) Uani 1 1 d . . . . .
C2 C 0.39958(11) 0.53356(15) 0.20934(17) 0.0568(6) Uani 1 1 d . . . . .
H2 H 0.391584 0.545138 0.145486 0.068 Uiso 1 1 calc R U . . .
C3 C 0.43364(12) 0.59337(17) 0.2763(2) 0.0674(7) Uani 1 1 d . . . . .
H3 H 0.448098 0.645395 0.257124 0.081 Uiso 1 1 calc R U . . .
C4 C 0.44630(12) 0.57653(17) 0.37088(19) 0.0654(7) Uani 1 1 d . . . . .
H4 H 0.469488 0.616806 0.415528 0.078 Uiso 1 1 calc R U . . .
C5 C 0.42461(12) 0.50015(19) 0.39919(17) 0.0661(6) Uani 1 1 d . . . . .
H5 H 0.433144 0.488716 0.463173 0.079 Uiso 1 1 calc R U . . .
C6 C 0.39009(11) 0.43997(16) 0.33302(15) 0.0529(5) Uani 1 1 d . . . . .
H6 H 0.375431 0.388430 0.352808 0.063 Uiso 1 1 calc R U . . .
C7 C 0.38696(9) 0.29546(13) 0.13162(14) 0.0431(4) Uani 1 1 d . . . . .
C8 C 0.44411(11) 0.32270(18) 0.12406(19) 0.0631(6) Uani 1 1 d . . . . .
H8 H 0.456589 0.381554 0.134663 0.076 Uiso 1 1 calc R U . . .
C9 C 0.48209(13) 0.2613(2) 0.1006(2) 0.0791(8) Uani 1 1 d . . . . .
H9 H 0.519853 0.279549 0.093909 0.095 Uiso 1 1 calc R U . . .
C10 C 0.46492(14) 0.1737(2) 0.0871(2) 0.0805(8) Uani 1 1 d . . . . .
H10 H 0.491122 0.132902 0.071913 0.097 Uiso 1 1 calc R U . . .
C11 C 0.40870(15) 0.14640(19) 0.0961(2) 0.0821(9) Uani 1 1 d . . . . .
H11 H 0.397152 0.087060 0.087611 0.099 Uiso 1 1 calc R U . . .
C12 C 0.36946(12) 0.20732(15) 0.11774(19) 0.0620(6) Uani 1 1 d . . . . .
H12 H 0.331317 0.189003 0.122974 0.074 Uiso 1 1 calc R U . . .
C13 C 0.27585(9) 0.32381(13) 0.19082(13) 0.0405(4) Uani 1 1 d . . . . .
C14 C 0.29453(12) 0.26825(14) 0.27006(15) 0.0536(5) Uani 1 1 d . . . . .
H14 H 0.336560 0.254076 0.298301 0.064 Uiso 1 1 calc R U . . .
C15 C 0.24941(14) 0.23476(17) 0.30570(17) 0.0659(7) Uani 1 1 d . . . . .
H15 H 0.261519 0.199055 0.359179 0.079 Uiso 1 1 calc R U . . .
C16 C 0.18743(14) 0.25351(16) 0.2633(2) 0.0692(7) Uani 1 1 d . . . . .
H16 H 0.157725 0.231077 0.288396 0.083 Uiso 1 1 calc R U . . .
C17 C 0.16879(11) 0.30565(16) 0.1834(2) 0.0625(6) Uani 1 1 d . . . . .
H17 H 0.126428 0.316670 0.153583 0.075 Uiso 1 1 calc R U . . .
C18 C 0.21283(10) 0.34159(14) 0.14738(16) 0.0490(5) Uani 1 1 d . . . . .
H18 H 0.200178 0.377601 0.094159 0.059 Uiso 1 1 calc R U . . .
C19 C 0.29599(9) 0.43451(12) 0.04252(13) 0.0396(4) Uani 1 1 d . . . . .
C20 C 0.29702(11) 0.40070(14) -0.04335(14) 0.0482(5) Uani 1 1 d . . . . .
H20 H 0.319777 0.349731 -0.045222 0.058 Uiso 1 1 calc R U . . .
C21 C 0.26398(13) 0.44343(16) -0.12580(16) 0.0620(6) Uani 1 1 d . . . . .
H21 H 0.264662 0.421267 -0.183462 0.074 Uiso 1 1 calc R U . . .
C22 C 0.23001(12) 0.51859(17) -0.12335(17) 0.0628(6) Uani 1 1 d . . . . .
H22 H 0.207376 0.546337 -0.179438 0.075 Uiso 1 1 calc R U . . .
C23 C 0.22926(12) 0.55301(16) -0.03857(17) 0.0610(6) Uani 1 1 d . . . . .
H23 H 0.206517 0.604164 -0.037425 0.073 Uiso 1 1 calc R U . . .
C24 C 0.26235(10) 0.51150(14) 0.04490(15) 0.0513(5) Uani 1 1 d . . . . .
H24 H 0.262173 0.534805 0.102359 0.062 Uiso 1 1 calc R U . . .
C25 C 0.41977(12) 0.23163(16) 0.59478(16) 0.0562(6) Uani 1 1 d . . . . .
C26 C 0.41567(11) -0.00738(15) 0.83317(19) 0.0587(6) Uani 1 1 d . . . . .
N1 N 0.44438(11) 0.03292(15) 0.79597(19) 0.0742(6) Uani 1 1 d . . . . .
N2 N 0.45153(12) 0.18370(16) 0.65003(17) 0.0793(7) Uani 1 1 d . . . . .
P1 P 0.33419(2) 0.37685(3) 0.15096(3) 0.03713(14) Uani 1 1 d . . . . .
S1 S 0.37431(4) 0.29887(5) 0.52135(4) 0.0782(2) Uani 1 1 d . . . . .
S2 S 0.37610(4) -0.06326(6) 0.88509(8) 0.0948(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 N1 1.943(2) 2_656 ?
Co1 N1 1.943(2) . ?
Co1 N2 1.949(2) . ?
Co1 N2 1.949(2) 2_656 ?
C1 C6 1.383(3) . ?
C1 C2 1.392(3) . ?
C1 P1 1.801(2) . ?
C2 C3 1.383(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.384(3) . ?
C7 C8 1.391(3) . ?
C7 P1 1.797(2) . ?
C8 C9 1.381(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.375(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.379(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.385(3) . ?
C13 C14 1.402(3) . ?
C13 P1 1.7968(19) . ?
C14 C15 1.386(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.366(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.389(3) . ?
C19 C24 1.394(3) . ?
C19 P1 1.7983(19) . ?
C20 C21 1.379(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.376(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.376(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.382(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 N2 1.157(3) . ?
C25 S1 1.601(3) . ?
C26 N1 1.153(3) . ?
C26 S2 1.598(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
N1 Co1 N1 112.08(14) 2_656 . ?
N1 Co1 N2 109.63(11) 2_656 . ?
N1 Co1 N2 110.27(11) . . ?
N1 Co1 N2 110.27(11) 2_656 2_656 ?
N1 Co1 N2 109.63(11) . 2_656 ?
N2 Co1 N2 104.72(15) . 2_656 ?
C6 C1 C2 119.0(2) . . ?
C6 C1 P1 120.81(16) . . ?
C2 C1 P1 120.17(16) . . ?
C3 C2 C1 119.9(2) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 120.4(2) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C12 C7 C8 119.9(2) . . ?
C12 C7 P1 120.66(16) . . ?
C8 C7 P1 119.29(17) . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 119.8(2) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 120.1(2) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C18 C13 C14 119.79(19) . . ?
C18 C13 P1 120.48(15) . . ?
C14 C13 P1 119.61(16) . . ?
C15 C14 C13 119.0(2) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.1(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 120.3(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 119.8(2) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
C20 C19 C24 120.02(18) . . ?
C20 C19 P1 120.74(15) . . ?
C24 C19 P1 119.16(15) . . ?
C21 C20 C19 119.4(2) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C20 120.5(2) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.5(2) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C24 119.9(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 119.7(2) . . ?
C23 C24 H24 120.2 . . ?
C19 C24 H24 120.2 . . ?
N2 C25 S1 177.6(2) . . ?
N1 C26 S2 179.8(3) . . ?
C26 N1 Co1 172.4(3) . . ?
C25 N2 Co1 174.7(2) . . ?
C7 P1 C13 109.97(9) . . ?
C7 P1 C19 109.61(9) . . ?
C13 P1 C19 109.00(9) . . ?
C7 P1 C1 109.75(9) . . ?
C13 P1 C1 109.85(9) . . ?
C19 P1 C1 108.65(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
C6 C1 C2 C3 -0.4(3) . . . . ?
P1 C1 C2 C3 -178.80(19) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C4 C5 C6 C1 0.2(4) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
P1 C1 C6 C5 178.34(19) . . . . ?
C12 C7 C8 C9 1.4(4) . . . . ?
P1 C7 C8 C9 -174.1(2) . . . . ?
C7 C8 C9 C10 -1.6(4) . . . . ?
C8 C9 C10 C11 0.6(5) . . . . ?
C9 C10 C11 C12 0.7(5) . . . . ?
C10 C11 C12 C7 -0.9(5) . . . . ?
C8 C7 C12 C11 -0.2(4) . . . . ?
P1 C7 C12 C11 175.3(2) . . . . ?
C18 C13 C14 C15 -2.5(3) . . . . ?
P1 C13 C14 C15 173.66(17) . . . . ?
C13 C14 C15 C16 1.6(4) . . . . ?
C14 C15 C16 C17 0.7(4) . . . . ?
C15 C16 C17 C18 -2.1(4) . . . . ?
C16 C17 C18 C13 1.2(3) . . . . ?
C14 C13 C18 C17 1.1(3) . . . . ?
P1 C13 C18 C17 -174.99(17) . . . . ?
C24 C19 C20 C21 -0.7(3) . . . . ?
P1 C19 C20 C21 175.90(17) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C20 C21 C22 C23 1.0(4) . . . . ?
C21 C22 C23 C24 -0.6(4) . . . . ?
C22 C23 C24 C19 -0.4(4) . . . . ?
C20 C19 C24 C23 1.1(3) . . . . ?
P1 C19 C24 C23 -175.59(18) . . . . ?
C12 C7 P1 C13 20.7(2) . . . . ?
C8 C7 P1 C13 -163.76(18) . . . . ?
C12 C7 P1 C19 -99.1(2) . . . . ?
C8 C7 P1 C19 76.4(2) . . . . ?
C12 C7 P1 C1 141.67(19) . . . . ?
C8 C7 P1 C1 -42.8(2) . . . . ?
C18 C13 P1 C7 -129.54(17) . . . . ?
C14 C13 P1 C7 54.37(19) . . . . ?
C18 C13 P1 C19 -9.36(19) . . . . ?
C14 C13 P1 C19 174.55(16) . . . . ?
C18 C13 P1 C1 109.57(17) . . . . ?
C14 C13 P1 C1 -66.52(18) . . . . ?
C20 C19 P1 C7 15.58(19) . . . . ?
C24 C19 P1 C7 -167.77(17) . . . . ?
C20 C19 P1 C13 -104.82(17) . . . . ?
C24 C19 P1 C13 71.83(18) . . . . ?
C20 C19 P1 C1 135.50(17) . . . . ?
C24 C19 P1 C1 -47.86(18) . . . . ?
C6 C1 P1 C7 -85.98(19) . . . . ?
C2 C1 P1 C7 92.37(18) . . . . ?
C6 C1 P1 C13 35.0(2) . . . . ?
C2 C1 P1 C13 -146.61(17) . . . . ?
C6 C1 P1 C19 154.19(17) . . . . ?
C2 C1 P1 C19 -27.5(2) . . . . ?

_refine_diff_density_max         0.325
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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
_audit_block_doi                 10.5517/ccdc.csd.cc23950m
_database_code_depnum_ccdc_archive 'CCDC 1945219'
loop_
_audit_author_name
_audit_author_address
'Shuyang Chen'
;Nanyang Normal University
China
;
_audit_update_record             
;
2021-08-05 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H40 Co N4 O4 P2 S0'
_chemical_formula_weight         905.75

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.276(3)
_cell_length_b                   14.828(3)
_cell_length_c                   13.6901(18)
_cell_angle_alpha                90
_cell_angle_beta                 104.641(4)
_cell_angle_gamma                90
_cell_volume                     4375.1(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6756
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_F_000             1876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.518
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8946
_exptl_absorpt_correction_T_max  0.9218
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18416
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.100
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5037
_reflns_number_gt                4076
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0401P)²+7.2094P] 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         5037
_refine_ls_number_parameters     285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1269
_refine_ls_wR_factor_gt          0.1204
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_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
C1 C 0.40762(12) -0.00536(19) 0.8401(2) 0.0310(6) Uani 1 1 d . . . . .
C2 C 0.42961(12) 0.24026(19) 0.58554(19) 0.0281(6) Uani 1 1 d . . . . .
C3 C 0.21673(11) 0.19220(15) 0.77629(17) 0.0172(5) Uani 1 1 d . . . . .
C4 C 0.19031(12) 0.24773(16) 0.69388(19) 0.0234(5) Uani 1 1 d . . . . .
H4 H 0.148255 0.261620 0.678649 0.028 Uiso 1 1 calc R U . . .
C5 C 0.22757(14) 0.28183(18) 0.6351(2) 0.0300(6) Uani 1 1 d . . . . .
H5 H 0.210189 0.317776 0.579506 0.036 Uiso 1 1 calc R U . . .
C6 C 0.29009(14) 0.26275(17) 0.6588(2) 0.0314(6) Uani 1 1 d . . . . .
H6 H 0.314446 0.284627 0.617951 0.038 Uiso 1 1 calc R U . . .
C7 C 0.31697(12) 0.21125(17) 0.7428(2) 0.0296(6) Uani 1 1 d . . . . .
H7 H 0.359504 0.200710 0.759834 0.035 Uiso 1 1 calc R U . . .
C8 C 0.28047(11) 0.17545(15) 0.80146(19) 0.0214(5) Uani 1 1 d . . . . .
H8 H 0.298390 0.140320 0.857527 0.026 Uiso 1 1 calc R U . . .
C9 C 0.20782(11) 0.08585(15) 0.95560(17) 0.0181(5) Uani 1 1 d . . . . .
C10 C 0.25082(12) 0.01624(16) 0.95625(18) 0.0232(5) Uani 1 1 d . . . . .
H10 H 0.256865 -0.005753 0.895834 0.028 Uiso 1 1 calc R U . . .
C11 C 0.28404(13) -0.01926(17) 1.0472(2) 0.0285(6) Uani 1 1 d . . . . .
H11 H 0.313243 -0.064325 1.048335 0.034 Uiso 1 1 calc R U . . .
C12 C 0.27373(13) 0.01244(17) 1.13687(19) 0.0300(6) Uani 1 1 d . . . . .
H12 H 0.296048 -0.011855 1.197897 0.036 Uiso 1 1 calc R U . . .
C13 C 0.23078(13) 0.07963(18) 1.13677(19) 0.0276(6) Uani 1 1 d . . . . .
H13 H 0.223951 0.099579 1.197458 0.033 Uiso 1 1 calc R U . . .
C14 C 0.19783(11) 0.11740(16) 1.04658(18) 0.0218(5) Uani 1 1 d . . . . .
H14 H 0.169340 0.163273 1.046474 0.026 Uiso 1 1 calc R U . . .
C15 C 0.12582(10) 0.04639(15) 0.75803(17) 0.0164(5) Uani 1 1 d . . . . .
C16 C 0.10844(11) -0.03317(15) 0.79891(18) 0.0207(5) Uani 1 1 d . . . . .
H16 H 0.119992 -0.042623 0.868306 0.025 Uiso 1 1 calc R U . . .
C17 C 0.07381(12) -0.09801(16) 0.7352(2) 0.0253(5) Uani 1 1 d . . . . .
H17 H 0.062520 -0.151011 0.762291 0.030 Uiso 1 1 calc R U . . .
C18 C 0.05612(11) -0.08410(17) 0.6322(2) 0.0259(6) Uani 1 1 d . . . . .
H18 H 0.032584 -0.127326 0.590117 0.031 Uiso 1 1 calc R U . . .
C19 C 0.07345(11) -0.00577(17) 0.59161(19) 0.0241(5) Uani 1 1 d . . . . .
H19 H 0.061471 0.003220 0.522151 0.029 Uiso 1 1 calc R U . . .
C20 C 0.10845(11) 0.05945(16) 0.65321(18) 0.0201(5) Uani 1 1 d . . . . .
H20 H 0.120323 0.111530 0.625190 0.024 Uiso 1 1 calc R U . . .
C21 C 0.10991(11) 0.21291(15) 0.86416(17) 0.0184(5) Uani 1 1 d . . . . .
C22 C 0.05179(11) 0.18217(17) 0.86880(18) 0.0222(5) Uani 1 1 d . . . . .
H22 H 0.040284 0.122707 0.852314 0.027 Uiso 1 1 calc R U . . .
C23 C 0.01093(12) 0.24083(18) 0.8982(2) 0.0278(6) Uani 1 1 d . . . . .
H23 H -0.027929 0.220422 0.901867 0.033 Uiso 1 1 calc R U . . .
C24 C 0.02785(13) 0.32932(19) 0.9221(2) 0.0344(7) Uani 1 1 d . . . . .
H24 H 0.000293 0.368197 0.941751 0.041 Uiso 1 1 calc R U . . .
C25 C 0.08541(14) 0.36045(19) 0.9170(3) 0.0432(8) Uani 1 1 d . . . . .
H25 H 0.096450 0.420165 0.932922 0.052 Uiso 1 1 calc R U . . .
C26 C 0.12662(13) 0.30281(18) 0.8882(2) 0.0361(7) Uani 1 1 d . . . . .
H26 H 0.165395 0.323717 0.884715 0.043 Uiso 1 1 calc R U . . .
Co1 Co 0.500000 0.10451(3) 0.750000 0.02737(15) Uani 1 2 d S T P . .
N1 N 0.44129(12) 0.03392(17) 0.8034(2) 0.0412(6) Uani 1 1 d . . . . .
N2 N 0.45293(13) 0.18494(18) 0.64262(19) 0.0445(7) Uani 1 1 d . . . . .
O1 O 0.37170(11) -0.04538(18) 0.87682(19) 0.0576(7) Uani 1 1 d . . . . .
O2 O 0.40528(9) 0.29895(15) 0.52845(14) 0.0398(5) Uani 1 1 d . . . . .
P1 P 0.16576(3) 0.13502(4) 0.83874(4) 0.01534(14) 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 N1 1.159(4) . ?
C1 O1 1.204(3) . ?
C2 N2 1.161(4) . ?
C2 O2 1.203(3) . ?
C3 C8 1.396(3) . ?
C3 C4 1.400(3) . ?
C3 P1 1.797(2) . ?
C4 C5 1.389(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.377(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.385(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.385(3) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C14 1.400(3) . ?
C9 C10 1.407(3) . ?
C9 P1 1.792(2) . ?
C10 C11 1.382(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.385(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.401(3) . ?
C15 C20 1.402(3) . ?
C15 P1 1.801(2) . ?
C16 C17 1.393(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.381(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.384(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.386(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.389(3) . ?
C21 C26 1.401(3) . ?
C21 P1 1.795(2) . ?
C22 C23 1.390(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.381(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.381(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.383(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
Co1 N1 1.956(2) . ?
Co1 N1 1.956(2) 2_656 ?
Co1 N2 1.976(3) 2_656 ?
Co1 N2 1.976(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
N1 C1 O1 178.7(3) . . ?
N2 C2 O2 178.3(3) . . ?
C8 C3 C4 119.8(2) . . ?
C8 C3 P1 121.60(18) . . ?
C4 C3 P1 118.25(18) . . ?
C5 C4 C3 119.3(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.5(2) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C8 120.0(2) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 119.9(2) . . ?
C7 C8 H8 120.1 . . ?
C3 C8 H8 120.1 . . ?
C14 C9 C10 120.0(2) . . ?
C14 C9 P1 119.57(18) . . ?
C10 C9 P1 120.38(18) . . ?
C11 C10 C9 119.6(2) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 119.9(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 120.9(2) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.2(2) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 119.4(2) . . ?
C13 C14 H14 120.3 . . ?
C9 C14 H14 120.3 . . ?
C16 C15 C20 119.5(2) . . ?
C16 C15 P1 120.85(18) . . ?
C20 C15 P1 119.54(17) . . ?
C17 C16 C15 119.8(2) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.9(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.8(2) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C15 119.6(2) . . ?
C19 C20 H20 120.2 . . ?
C15 C20 H20 120.2 . . ?
C22 C21 C26 119.8(2) . . ?
C22 C21 P1 119.83(18) . . ?
C26 C21 P1 120.12(19) . . ?
C21 C22 C23 119.6(2) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 120.5(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 119.9(2) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
N1 Co1 N1 115.28(15) . 2_656 ?
N1 Co1 N2 108.91(11) . 2_656 ?
N1 Co1 N2 108.79(11) 2_656 2_656 ?
N1 Co1 N2 108.79(11) . . ?
N1 Co1 N2 108.91(11) 2_656 . ?
N2 Co1 N2 105.74(17) 2_656 . ?
C1 N1 Co1 176.2(3) . . ?
C2 N2 Co1 172.0(3) . . ?
C9 P1 C21 108.68(11) . . ?
C9 P1 C3 111.48(11) . . ?
C21 P1 C3 109.92(11) . . ?
C9 P1 C15 108.46(10) . . ?
C21 P1 C15 109.23(11) . . ?
C3 P1 C15 109.03(10) . . ?

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 C3 C4 C5 3.2(4) . . . . ?
P1 C3 C4 C5 -170.45(19) . . . . ?
C3 C4 C5 C6 -1.3(4) . . . . ?
C4 C5 C6 C7 -1.6(4) . . . . ?
C5 C6 C7 C8 2.6(4) . . . . ?
C6 C7 C8 C3 -0.7(4) . . . . ?
C4 C3 C8 C7 -2.2(3) . . . . ?
P1 C3 C8 C7 171.19(18) . . . . ?
C14 C9 C10 C11 -1.4(4) . . . . ?
P1 C9 C10 C11 178.30(19) . . . . ?
C9 C10 C11 C12 1.5(4) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
C12 C13 C14 C9 1.0(4) . . . . ?
C10 C9 C14 C13 0.2(3) . . . . ?
P1 C9 C14 C13 -179.53(18) . . . . ?
C20 C15 C16 C17 -0.5(3) . . . . ?
P1 C15 C16 C17 175.52(18) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C16 C17 C18 C19 0.7(4) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C18 C19 C20 C15 -0.8(4) . . . . ?
C16 C15 C20 C19 1.1(3) . . . . ?
P1 C15 C20 C19 -174.94(18) . . . . ?
C26 C21 C22 C23 -0.6(4) . . . . ?
P1 C21 C22 C23 173.69(19) . . . . ?
C21 C22 C23 C24 0.4(4) . . . . ?
C22 C23 C24 C25 0.0(4) . . . . ?
C23 C24 C25 C26 -0.2(5) . . . . ?
C24 C25 C26 C21 0.0(5) . . . . ?
C22 C21 C26 C25 0.4(4) . . . . ?
P1 C21 C26 C25 -173.9(2) . . . . ?
C14 C9 P1 C21 -6.0(2) . . . . ?
C10 C9 P1 C21 174.31(19) . . . . ?
C14 C9 P1 C3 115.35(19) . . . . ?
C10 C9 P1 C3 -64.4(2) . . . . ?
C14 C9 P1 C15 -124.60(19) . . . . ?
C10 C9 P1 C15 55.7(2) . . . . ?
C22 C21 P1 C9 -86.5(2) . . . . ?
C26 C21 P1 C9 87.8(2) . . . . ?
C22 C21 P1 C3 151.28(19) . . . . ?
C26 C21 P1 C3 -34.4(2) . . . . ?
C22 C21 P1 C15 31.7(2) . . . . ?
C26 C21 P1 C15 -154.0(2) . . . . ?
C8 C3 P1 C9 17.9(2) . . . . ?
C4 C3 P1 C9 -168.59(18) . . . . ?
C8 C3 P1 C21 138.48(19) . . . . ?
C4 C3 P1 C21 -48.0(2) . . . . ?
C8 C3 P1 C15 -101.8(2) . . . . ?
C4 C3 P1 C15 71.7(2) . . . . ?
C16 C15 P1 C9 26.9(2) . . . . ?
C20 C15 P1 C9 -157.17(18) . . . . ?
C16 C15 P1 C21 -91.4(2) . . . . ?
C20 C15 P1 C21 84.5(2) . . . . ?
C16 C15 P1 C3 148.42(18) . . . . ?
C20 C15 P1 C3 -35.6(2) . . . . ?

_refine_diff_density_max         0.683
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.074

