# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_k8_27
_database_code_depnum_ccdc_archive 'CCDC 2051505'
loop_
_audit_author_name
_audit_author_address
'Kamil Ivshin'
;Arbuzov Institute of Organic and Physical Chemistry
Russia
;
_audit_update_record             
;
2020-12-20 deposited with the CCDC.	2021-01-26 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         'C31 H45 Co N5 O4 P2 S4'
_chemical_formula_sum            'C31 H45 Co N5 O4 P2 S4'
_chemical_formula_weight         800.83

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   8.632(7)
_cell_length_b                   19.326(19)
_cell_length_c                   12.434(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.75(3)
_cell_angle_gamma                90
_cell_volume                     2055(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    134
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      12.73

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_F_000             838
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.789
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.109
_exptl_absorpt_coefficient_mu    0.737
_shelx_estimated_absorpt_T_min   0.594
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.7351
_exptl_absorpt_correction_T_min  0.5025
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1064 before and 0.0697 after correction.
The Ratio of minimum to maximum transmission is 0.6836.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17748
_diffrn_reflns_av_unetI/netI     0.1333
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.960
_diffrn_reflns_theta_max         28.107
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             9275
_reflns_number_gt                5831
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.868
_reflns_Friedel_fraction_max     0.883
_reflns_Friedel_fraction_full    0.952

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'APEX3 v2018.1-0'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2020.1'
_computing_publication_material  'enCIFer 2020.1'
_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)+(0.0785P)²] 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_abs_structure_details 
;
 Flack x determined using 1918 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(2)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         9275
_refine_ls_number_parameters     449
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.1737
_refine_ls_wR_factor_gt          0.1507
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_restrained_S_all      0.958
_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 0.51900(12) 0.48138(6) 0.35224(9) 0.0308(3) Uani 1 1 d . . . . .
P1 P 0.3973(3) 0.55473(13) 0.0991(2) 0.0364(6) Uani 1 1 d . . . . .
P2 P 0.5821(3) 0.41597(14) 0.6154(2) 0.0400(6) Uani 1 1 d D . . . .
S1 S 0.4243(3) 0.36741(12) 0.28161(18) 0.0316(5) Uani 1 1 d . . . . .
S2 S 0.2761(3) 0.54170(14) -0.0476(2) 0.0472(7) Uani 1 1 d . . . . .
S3 S 0.4490(3) 0.59367(12) 0.42200(19) 0.0342(5) Uani 1 1 d . . . . .
S4 S 0.5304(4) 0.42804(14) 0.7644(2) 0.0500(7) Uani 1 1 d . . . . .
O1 O 0.5697(8) 0.5872(3) 0.0959(6) 0.0439(17) Uani 1 1 d . . . . .
O2 O 0.3256(9) 0.6111(4) 0.1720(5) 0.0492(18) Uani 1 1 d . . . . .
O3A O 0.7603(11) 0.3896(7) 0.6098(14) 0.046(3) Uani 0.523(11) 1 d D . P A 1
O3B O 0.7672(11) 0.4252(8) 0.6032(15) 0.046(3) Uani 0.477(11) 1 d D . P A 2
O4 O 0.5220(10) 0.3443(3) 0.5586(5) 0.0504(19) Uani 1 1 d . . . . .
N1 N 0.4234(7) 0.4878(4) 0.1821(6) 0.0309(15) Uani 1 1 d . . . . .
C2 C 0.3867(9) 0.4190(5) 0.1653(7) 0.032(2) Uani 1 1 d . . . . .
N3 N 0.3305(9) 0.3920(4) 0.0655(7) 0.0379(19) Uani 1 1 d D . . . .
H3 H 0.319(11) 0.427(4) 0.020(6) 0.04(3) Uiso 1 1 d D . . . .
C4 C 0.2678(11) 0.3217(5) 0.0449(7) 0.035(2) Uani 1 1 d . . . . .
H4 H 0.324843 0.289929 0.100139 0.042 Uiso 1 1 calc R U . . .
C5 C 0.0912(11) 0.3185(5) 0.0562(7) 0.034(2) Uani 1 1 d . . . . .
C6 C -0.0168(11) 0.3665(5) 0.0010(8) 0.039(2) Uani 1 1 d . . . . .
H6 H 0.019551 0.402136 -0.041924 0.047 Uiso 1 1 calc R U . . .
C7 C -0.1767(12) 0.3614(5) 0.0101(8) 0.044(2) Uani 1 1 d . . . . .
H7 H -0.248494 0.392738 -0.028668 0.053 Uiso 1 1 calc R U . . .
C8 C -0.2310(11) 0.3110(6) 0.0749(8) 0.046(2) Uani 1 1 d . . . . .
H8 H -0.339258 0.308749 0.081542 0.055 Uiso 1 1 calc R U . . .
C9 C -0.1277(13) 0.2633(6) 0.1307(9) 0.050(3) Uani 1 1 d . . . . .
H9 H -0.165422 0.228516 0.174560 0.060 Uiso 1 1 calc R U . . .
C10 C 0.0345(12) 0.2675(5) 0.1210(8) 0.041(2) Uani 1 1 d . . . . .
H10 H 0.105201 0.235444 0.159039 0.049 Uiso 1 1 calc R U . . .
C11 C 0.3001(12) 0.2979(6) -0.0689(8) 0.047(3) Uani 1 1 d . . . . .
H11A H 0.248186 0.329511 -0.124080 0.071 Uiso 1 1 calc R U . . .
H11B H 0.259432 0.250980 -0.082938 0.071 Uiso 1 1 calc R U . . .
H11C H 0.412965 0.298269 -0.071759 0.071 Uiso 1 1 calc R U . . .
C12 C 0.6846(13) 0.5472(6) 0.0459(9) 0.057(3) Uani 1 1 d . . . . .
H12A H 0.644030 0.537666 -0.030973 0.068 Uiso 1 1 calc R U . . .
H12B H 0.703326 0.502330 0.083921 0.068 Uiso 1 1 calc R U . . .
C13 C 0.8342(14) 0.5865(7) 0.0522(12) 0.075(4) Uani 1 1 d . . . . .
H13A H 0.909768 0.559962 0.016800 0.112 Uiso 1 1 calc R U . . .
H13B H 0.876204 0.594238 0.128525 0.112 Uiso 1 1 calc R U . . .
H13C H 0.814975 0.631186 0.015579 0.112 Uiso 1 1 calc R U . . .
C14 C 0.2752(16) 0.6787(6) 0.1321(10) 0.066(3) Uani 1 1 d . . . . .
H14A H 0.207138 0.673946 0.061788 0.079 Uiso 1 1 calc R U . . .
H14B H 0.367529 0.706624 0.119953 0.079 Uiso 1 1 calc R U . . .
C15 C 0.1875(17) 0.7151(7) 0.2116(11) 0.075(4) Uani 1 1 d . . . . .
H15A H 0.152919 0.760555 0.182624 0.113 Uiso 1 1 calc R U . . .
H15B H 0.256007 0.721164 0.280534 0.113 Uiso 1 1 calc R U . . .
H15C H 0.096248 0.687500 0.223715 0.113 Uiso 1 1 calc R U . . .
N16 N 0.5201(8) 0.4768(4) 0.5253(6) 0.0346(16) Uani 1 1 d . . . . .
C17 C 0.4874(9) 0.5455(5) 0.5415(7) 0.032(2) Uani 1 1 d . . . . .
N18 N 0.4852(9) 0.5747(4) 0.6404(6) 0.0336(17) Uani 1 1 d D . . . .
H18 H 0.467(16) 0.555(6) 0.697(8) 0.09(5) Uiso 1 1 d D . . . .
C19 C 0.4452(11) 0.6475(5) 0.6577(8) 0.037(2) Uani 1 1 d . . . . .
H19 H 0.499602 0.676500 0.607674 0.045 Uiso 1 1 calc R U . . .
C20 C 0.2687(11) 0.6621(4) 0.6325(7) 0.033(2) Uani 1 1 d . . . . .
C21 C 0.1597(12) 0.6160(5) 0.6676(8) 0.039(2) Uani 1 1 d . . . . .
H21 H 0.195684 0.574270 0.702809 0.047 Uiso 1 1 calc R U . . .
C22 C -0.0027(13) 0.6307(5) 0.6515(8) 0.045(2) Uani 1 1 d . . . . .
H22 H -0.074834 0.599510 0.676799 0.054 Uiso 1 1 calc R U . . .
C23 C -0.0560(13) 0.6923(6) 0.5972(9) 0.049(3) Uani 1 1 d . . . . .
H23 H -0.164777 0.702217 0.585267 0.059 Uiso 1 1 calc R U . . .
C24 C 0.0488(14) 0.7381(5) 0.5615(10) 0.056(3) Uani 1 1 d . . . . .
H24 H 0.012431 0.779185 0.524531 0.067 Uiso 1 1 calc R U . . .
C25 C 0.2100(13) 0.7235(5) 0.5804(9) 0.047(3) Uani 1 1 d . . . . .
H25 H 0.281394 0.755877 0.557287 0.056 Uiso 1 1 calc R U . . .
C26 C 0.5108(12) 0.6676(5) 0.7758(8) 0.041(2) Uani 1 1 d . . . . .
H26A H 0.459136 0.639900 0.826555 0.062 Uiso 1 1 calc R U . . .
H26B H 0.491128 0.716825 0.787292 0.062 Uiso 1 1 calc R U . . .
H26C H 0.623625 0.658831 0.788123 0.062 Uiso 1 1 calc R U . . .
C27A C 0.873(2) 0.4412(9) 0.6629(19) 0.052(4) Uani 0.523(11) 1 d D . P A 1
H27A H 0.872893 0.480672 0.612107 0.062 Uiso 0.523(11) 1 calc R U P A 1
H27B H 0.828764 0.458700 0.727288 0.062 Uiso 0.523(11) 1 calc R U P A 1
C28A C 1.034(3) 0.424(3) 0.698(3) 0.064(9) Uani 0.523(11) 1 d D . P A 1
H28A H 1.097414 0.436131 0.641697 0.095 Uiso 0.523(11) 1 calc R U P A 1
H28B H 1.042592 0.373961 0.712764 0.095 Uiso 0.523(11) 1 calc R U P A 1
H28C H 1.071029 0.449341 0.764985 0.095 Uiso 0.523(11) 1 calc R U P A 1
C27B C 0.887(2) 0.3849(11) 0.674(2) 0.052(4) Uani 0.477(11) 1 d D . P A 2
H27C H 0.878220 0.392609 0.751719 0.062 Uiso 0.477(11) 1 calc R U P A 2
H27D H 0.877460 0.334775 0.658051 0.062 Uiso 0.477(11) 1 calc R U P A 2
C28B C 1.031(3) 0.412(3) 0.646(3) 0.064(9) Uani 0.477(11) 1 d D . P A 2
H28D H 1.025675 0.414691 0.566722 0.095 Uiso 0.477(11) 1 calc R U P A 2
H28E H 1.118118 0.382354 0.675362 0.095 Uiso 0.477(11) 1 calc R U P A 2
H28F H 1.048161 0.458999 0.676458 0.095 Uiso 0.477(11) 1 calc R U P A 2
C29 C 0.3572(14) 0.3240(5) 0.5562(8) 0.052(3) Uani 1 1 d . . . . .
H29A H 0.315174 0.308044 0.482379 0.062 Uiso 1 1 calc R U . . .
H29B H 0.295240 0.364656 0.573677 0.062 Uiso 1 1 calc R U . . .
C30 C 0.3412(16) 0.2665(5) 0.6375(9) 0.062(3) Uani 1 1 d . . . . .
H30A H 0.232059 0.251300 0.630637 0.093 Uiso 1 1 calc R U . . .
H30B H 0.373577 0.283787 0.711273 0.093 Uiso 1 1 calc R U . . .
H30C H 0.407831 0.227469 0.623111 0.093 Uiso 1 1 calc R U . . .
N31 N 0.7596(7) 0.4849(4) 0.3467(5) 0.0327(15) Uani 1 1 d . . . . .
C32 C 0.8488(10) 0.5413(5) 0.3820(7) 0.036(2) Uani 1 1 d . . . . .
H32 H 0.798238 0.579550 0.410293 0.043 Uiso 1 1 calc R U . . .
C33 C 1.0088(11) 0.5458(6) 0.3787(9) 0.049(3) Uani 1 1 d . . . . .
H33 H 1.066206 0.586010 0.403219 0.059 Uiso 1 1 calc R U . . .
C34 C 1.0825(11) 0.4886(7) 0.3378(9) 0.056(3) Uani 1 1 d . . . . .
H34 H 1.192087 0.489154 0.335578 0.067 Uiso 1 1 calc R U . . .
C35 C 0.9949(12) 0.4314(7) 0.3007(10) 0.064(4) Uani 1 1 d . . . . .
H35 H 1.043719 0.392904 0.271650 0.076 Uiso 1 1 calc R U . . .
C36 C 0.8347(12) 0.4305(5) 0.3061(8) 0.047(3) Uani 1 1 d . . . . .
H36 H 0.775819 0.390815 0.280742 0.057 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 N31 2.088(7) . ?
Co1 N16 2.153(7) . ?
Co1 N1 2.168(7) . ?
Co1 S3 2.443(3) . ?
Co1 S1 2.469(3) . ?
P1 O2 1.594(7) . ?
P1 O1 1.621(7) . ?
P1 N1 1.651(8) . ?
P1 S2 1.993(4) . ?
P2 O4 1.608(8) . ?
P2 O3A 1.631(9) . ?
P2 O3B 1.635(9) . ?
P2 N16 1.661(8) . ?
P2 S4 1.977(4) . ?
S1 C2 1.752(9) . ?
S3 C17 1.747(9) . ?
O1 C12 1.462(12) . ?
O2 C14 1.445(13) . ?
O3A C27A 1.483(16) . ?
O3B C27B 1.484(16) . ?
O4 C29 1.473(13) . ?
N1 C2 1.375(12) . ?
C2 N3 1.373(11) . ?
N3 C4 1.471(12) . ?
N3 H3 0.88(6) . ?
C4 C11 1.549(12) . ?
C4 C5 1.550(13) . ?
C4 H4 1.0000 . ?
C5 C10 1.402(13) . ?
C5 C6 1.424(13) . ?
C6 C7 1.404(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(14) . ?
C7 H7 0.9500 . ?
C8 C9 1.399(15) . ?
C8 H8 0.9500 . ?
C9 C10 1.424(14) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.491(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.499(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
N16 C17 1.379(12) . ?
C17 N18 1.355(11) . ?
N18 C19 1.471(12) . ?
N18 H18 0.83(6) . ?
C19 C20 1.539(13) . ?
C19 C26 1.550(13) . ?
C19 H19 1.0000 . ?
C20 C21 1.406(12) . ?
C20 C25 1.413(14) . ?
C21 C22 1.418(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.414(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.407(15) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27A C28A 1.44(3) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C27B C28B 1.44(3) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29 C30 1.521(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N31 C36 1.368(12) . ?
N31 C32 1.371(11) . ?
C32 C33 1.390(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.405(16) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(16) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(13) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N31 Co1 N16 99.4(3) . . ?
N31 Co1 N1 102.4(3) . . ?
N16 Co1 N1 158.1(2) . . ?
N31 Co1 S3 106.1(2) . . ?
N16 Co1 S3 69.5(2) . . ?
N1 Co1 S3 102.5(2) . . ?
N31 Co1 S1 107.5(2) . . ?
N16 Co1 S1 106.0(2) . . ?
N1 Co1 S1 68.9(2) . . ?
S3 Co1 S1 146.39(10) . . ?
O2 P1 O1 100.2(4) . . ?
O2 P1 N1 102.2(4) . . ?
O1 P1 N1 105.7(4) . . ?
O2 P1 S2 114.3(3) . . ?
O1 P1 S2 113.4(3) . . ?
N1 P1 S2 118.9(3) . . ?
O4 P2 O3A 87.9(6) . . ?
O4 P2 O3B 108.3(7) . . ?
O4 P2 N16 104.9(4) . . ?
O3A P2 N16 114.3(7) . . ?
O3B P2 N16 95.2(6) . . ?
O4 P2 S4 114.4(3) . . ?
O3A P2 S4 114.2(6) . . ?
O3B P2 S4 114.9(7) . . ?
N16 P2 S4 117.1(3) . . ?
C2 S1 Co1 78.5(3) . . ?
C17 S3 Co1 78.5(3) . . ?
C12 O1 P1 118.9(6) . . ?
C14 O2 P1 123.0(7) . . ?
C27A O3A P2 109.6(11) . . ?
C27B O3B P2 119.9(12) . . ?
C29 O4 P2 119.4(6) . . ?
C2 N1 P1 130.8(6) . . ?
C2 N1 Co1 98.2(5) . . ?
P1 N1 Co1 131.0(4) . . ?
N3 C2 N1 123.5(8) . . ?
N3 C2 S1 122.2(7) . . ?
N1 C2 S1 114.3(6) . . ?
C2 N3 C4 125.8(8) . . ?
C2 N3 H3 106(6) . . ?
C4 N3 H3 127(6) . . ?
N3 C4 C11 109.0(8) . . ?
N3 C4 C5 111.4(7) . . ?
C11 C4 C5 111.7(7) . . ?
N3 C4 H4 108.2 . . ?
C11 C4 H4 108.2 . . ?
C5 C4 H4 108.2 . . ?
C10 C5 C6 118.6(9) . . ?
C10 C5 C4 120.3(8) . . ?
C6 C5 C4 121.2(8) . . ?
C7 C6 C5 120.1(9) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C6 120.6(9) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 120.6(10) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C10 119.2(10) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C5 C10 C9 120.8(9) . . ?
C5 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C12 C13 109.9(10) . . ?
O1 C12 H12A 109.7 . . ?
C13 C12 H12A 109.7 . . ?
O1 C12 H12B 109.7 . . ?
C13 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C14 C15 110.7(10) . . ?
O2 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 N16 P2 129.6(6) . . ?
C17 N16 Co1 97.6(5) . . ?
P2 N16 Co1 131.3(4) . . ?
N18 C17 N16 124.2(8) . . ?
N18 C17 S3 121.8(7) . . ?
N16 C17 S3 114.1(6) . . ?
C17 N18 C19 124.2(8) . . ?
C17 N18 H18 127(10) . . ?
C19 N18 H18 104(9) . . ?
N18 C19 C20 113.0(7) . . ?
N18 C19 C26 108.4(8) . . ?
C20 C19 C26 111.8(7) . . ?
N18 C19 H19 107.8 . . ?
C20 C19 H19 107.8 . . ?
C26 C19 H19 107.8 . . ?
C21 C20 C25 117.4(9) . . ?
C21 C20 C19 120.4(8) . . ?
C25 C20 C19 122.1(8) . . ?
C20 C21 C22 121.3(9) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C23 C22 C21 119.2(9) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C23 C22 120.5(10) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.6(10) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C20 122.0(9) . . ?
C24 C25 H25 119.0 . . ?
C20 C25 H25 119.0 . . ?
C19 C26 H26A 109.5 . . ?
C19 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C19 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28A C27A O3A 122(2) . . ?
C28A C27A H27A 106.9 . . ?
O3A C27A H27A 106.9 . . ?
C28A C27A H27B 106.9 . . ?
O3A C27A H27B 106.9 . . ?
H27A C27A H27B 106.7 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C28B C27B O3B 103(2) . . ?
C28B C27B H27C 111.3 . . ?
O3B C27B H27C 111.3 . . ?
C28B C27B H27D 111.3 . . ?
O3B C27B H27D 111.3 . . ?
H27C C27B H27D 109.2 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
O4 C29 C30 110.8(9) . . ?
O4 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
O4 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 N31 C32 117.1(7) . . ?
C36 N31 Co1 120.7(6) . . ?
C32 N31 Co1 122.3(6) . . ?
N31 C32 C33 123.9(9) . . ?
N31 C32 H32 118.1 . . ?
C33 C32 H32 118.1 . . ?
C32 C33 C34 117.5(10) . . ?
C32 C33 H33 121.2 . . ?
C34 C33 H33 121.2 . . ?
C35 C34 C33 119.7(9) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 119.7(10) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
N31 C36 C35 122.1(9) . . ?
N31 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 P1 O1 C12 173.3(7) . . . . ?
N1 P1 O1 C12 67.4(8) . . . . ?
S2 P1 O1 C12 -64.5(7) . . . . ?
O1 P1 O2 C14 74.5(9) . . . . ?
N1 P1 O2 C14 -176.9(9) . . . . ?
S2 P1 O2 C14 -47.1(10) . . . . ?
O4 P2 O3A C27A -176.8(14) . . . . ?
N16 P2 O3A C27A 77.8(15) . . . . ?
S4 P2 O3A C27A -60.9(15) . . . . ?
O4 P2 O3B C27B -76.7(18) . . . . ?
N16 P2 O3B C27B 175.7(17) . . . . ?
S4 P2 O3B C27B 52.6(19) . . . . ?
O3A P2 O4 C29 167.3(9) . . . . ?
O3B P2 O4 C29 -178.8(8) . . . . ?
N16 P2 O4 C29 -78.1(7) . . . . ?
S4 P2 O4 C29 51.6(7) . . . . ?
O2 P1 N1 C2 133.5(7) . . . . ?
O1 P1 N1 C2 -122.1(7) . . . . ?
S2 P1 N1 C2 6.7(8) . . . . ?
O2 P1 N1 Co1 -44.2(6) . . . . ?
O1 P1 N1 Co1 60.2(5) . . . . ?
S2 P1 N1 Co1 -171.1(3) . . . . ?
P1 N1 C2 N3 6.7(12) . . . . ?
Co1 N1 C2 N3 -175.0(7) . . . . ?
P1 N1 C2 S1 -175.6(4) . . . . ?
Co1 N1 C2 S1 2.7(6) . . . . ?
Co1 S1 C2 N3 175.4(7) . . . . ?
Co1 S1 C2 N1 -2.4(5) . . . . ?
N1 C2 N3 C4 -170.4(8) . . . . ?
S1 C2 N3 C4 12.0(12) . . . . ?
C2 N3 C4 C11 -149.9(9) . . . . ?
C2 N3 C4 C5 86.3(10) . . . . ?
N3 C4 C5 C10 -129.6(9) . . . . ?
C11 C4 C5 C10 108.2(10) . . . . ?
N3 C4 C5 C6 50.6(11) . . . . ?
C11 C4 C5 C6 -71.6(11) . . . . ?
C10 C5 C6 C7 -1.5(13) . . . . ?
C4 C5 C6 C7 178.3(8) . . . . ?
C5 C6 C7 C8 1.9(14) . . . . ?
C6 C7 C8 C9 -1.4(15) . . . . ?
C7 C8 C9 C10 0.6(16) . . . . ?
C6 C5 C10 C9 0.8(14) . . . . ?
C4 C5 C10 C9 -179.0(9) . . . . ?
C8 C9 C10 C5 -0.3(15) . . . . ?
P1 O1 C12 C13 -179.8(8) . . . . ?
P1 O2 C14 C15 169.8(9) . . . . ?
O4 P2 N16 C17 154.0(7) . . . . ?
O3A P2 N16 C17 -111.5(9) . . . . ?
O3B P2 N16 C17 -95.4(10) . . . . ?
S4 P2 N16 C17 26.0(8) . . . . ?
O4 P2 N16 Co1 -42.9(6) . . . . ?
O3A P2 N16 Co1 51.6(8) . . . . ?
O3B P2 N16 Co1 67.6(9) . . . . ?
S4 P2 N16 Co1 -170.9(4) . . . . ?
P2 N16 C17 N18 -7.5(12) . . . . ?
Co1 N16 C17 N18 -174.8(7) . . . . ?
P2 N16 C17 S3 172.2(5) . . . . ?
Co1 N16 C17 S3 4.9(6) . . . . ?
Co1 S3 C17 N18 175.3(7) . . . . ?
Co1 S3 C17 N16 -4.4(5) . . . . ?
N16 C17 N18 C19 -177.9(8) . . . . ?
S3 C17 N18 C19 2.4(12) . . . . ?
C17 N18 C19 C20 75.3(11) . . . . ?
C17 N18 C19 C26 -160.2(8) . . . . ?
N18 C19 C20 C21 43.3(11) . . . . ?
C26 C19 C20 C21 -79.3(10) . . . . ?
N18 C19 C20 C25 -140.9(9) . . . . ?
C26 C19 C20 C25 96.5(10) . . . . ?
C25 C20 C21 C22 -0.1(14) . . . . ?
C19 C20 C21 C22 175.9(8) . . . . ?
C20 C21 C22 C23 1.2(14) . . . . ?
C21 C22 C23 C24 -0.8(15) . . . . ?
C22 C23 C24 C25 -0.6(17) . . . . ?
C23 C24 C25 C20 1.7(17) . . . . ?
C21 C20 C25 C24 -1.3(15) . . . . ?
C19 C20 C25 C24 -177.2(9) . . . . ?
P2 O3A C27A C28A 162(2) . . . . ?
P2 O3B C27B C28B -175(2) . . . . ?
P2 O4 C29 C30 -105.3(8) . . . . ?
C36 N31 C32 C33 -0.1(14) . . . . ?
Co1 N31 C32 C33 -179.4(8) . . . . ?
N31 C32 C33 C34 -0.7(16) . . . . ?
C32 C33 C34 C35 1.3(18) . . . . ?
C33 C34 C35 C36 -1.2(19) . . . . ?
C32 N31 C36 C35 0.3(15) . . . . ?
Co1 N31 C36 C35 179.6(9) . . . . ?
C34 C35 C36 N31 0.4(18) . . . . ?

_refine_diff_density_max         0.695
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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_k1373
_database_code_depnum_ccdc_archive 'CCDC 2051508'
loop_
_audit_author_name
_audit_author_address
'Kamil Ivshin'
;Arbuzov Institute of Organic and Physical Chemistry
Russia
;
_audit_update_record             
;
2020-12-20 deposited with the CCDC.	2021-01-26 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         'C30 H44 Co N6 O4 P2 S4'
_chemical_formula_sum            'C30 H44 Co N6 O4 P2 S4'
_chemical_formula_weight         801.82

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_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'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   24.5759(11)
_cell_length_b                   39.5254(18)
_cell_length_c                   7.5072(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7292.3(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9793
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      30.53

_exptl_crystal_description       prizm
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_F_000             3352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.309
_exptl_crystal_size_min          0.107
_exptl_absorpt_coefficient_mu    0.831
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6754
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   SADABS-2016/2
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66487
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.645
_diffrn_reflns_theta_max         30.618
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5573
_reflns_number_gt                5520
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.868
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.993

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX3 v2018.1-0'
_computing_cell_refinement       'APEX3 v2018.1-0'
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2020.1'
_computing_publication_material  'enCIFer 2020.1'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0295P)²+5.0572P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.048(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5573
_refine_ls_number_parameters     219
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0197
_refine_ls_wR_factor_ref         0.0546
_refine_ls_wR_factor_gt          0.0545
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.003
_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 0.250000 0.750000 0.54436(4) 0.01560(6) Uani 1 2 d S T P . .
P1 P 0.38501(2) 0.73272(2) 0.57576(6) 0.01796(8) Uani 1 1 d . . . . .
S1 S 0.22973(2) 0.68881(2) 0.54831(5) 0.01812(8) Uani 1 1 d . . . . .
S2 S 0.44026(2) 0.69973(2) 0.64511(7) 0.02752(10) Uani 1 1 d . . . . .
O1 O 0.40071(6) 0.75258(3) 0.39869(19) 0.0262(3) Uani 1 1 d . . . . .
O2 O 0.37766(5) 0.76321(3) 0.70961(18) 0.0227(2) Uani 1 1 d . . . . .
N1 N 0.32184(5) 0.72050(3) 0.5543(2) 0.0171(2) Uani 1 1 d . . . . .
C2 C 0.29953(6) 0.68933(4) 0.5622(2) 0.0169(3) Uani 1 1 d . . . . .
N3 N 0.32847(6) 0.66082(4) 0.5768(2) 0.0219(3) Uani 1 1 d D . . . .
H3 H 0.3618(7) 0.6630(5) 0.598(3) 0.012(5) Uiso 1 1 d D . . . .
C4 C 0.30349(8) 0.62786(4) 0.6176(2) 0.0235(3) Uani 1 1 d . . . . .
H4 H 0.274086 0.623330 0.528699 0.028 Uiso 1 1 calc R U . . .
C5 C 0.27867(7) 0.62774(4) 0.8030(3) 0.0220(3) Uani 1 1 d . . . . .
C6 C 0.30483(9) 0.64277(5) 0.9470(3) 0.0280(4) Uani 1 1 d . . . . .
H6 H 0.339385 0.653078 0.930458 0.034 Uiso 1 1 calc R U . . .
C7 C 0.28098(9) 0.64287(5) 1.1146(3) 0.0295(4) Uani 1 1 d . . . . .
H7 H 0.299241 0.653215 1.211969 0.035 Uiso 1 1 calc R U . . .
C8 C 0.23057(9) 0.62789(5) 1.1403(3) 0.0299(4) Uani 1 1 d . . . . .
H8 H 0.213959 0.628159 1.254606 0.036 Uiso 1 1 calc R U . . .
C9 C 0.20461(10) 0.61251(6) 0.9977(3) 0.0347(4) Uani 1 1 d . . . . .
H9 H 0.170301 0.601933 1.014758 0.042 Uiso 1 1 calc R U . . .
C10 C 0.22846(9) 0.61249(5) 0.8299(3) 0.0299(4) Uani 1 1 d . . . . .
H10 H 0.210292 0.601952 0.732994 0.036 Uiso 1 1 calc R U . . .
C11 C 0.34718(10) 0.60064(5) 0.5989(3) 0.0338(4) Uani 1 1 d . . . . .
H11A H 0.331369 0.578444 0.625570 0.051 Uiso 1 1 calc R U . . .
H11B H 0.361286 0.600694 0.476815 0.051 Uiso 1 1 calc R U . . .
H11C H 0.376919 0.605295 0.682331 0.051 Uiso 1 1 calc R U . . .
C12 C 0.42715(9) 0.73593(6) 0.2495(3) 0.0332(4) Uani 1 1 d . . . . .
H12A H 0.453135 0.718851 0.294978 0.040 Uiso 1 1 calc R U . . .
H12B H 0.447969 0.752837 0.180028 0.040 Uiso 1 1 calc R U . . .
C13 C 0.38655(9) 0.71899(6) 0.1302(3) 0.0347(4) Uani 1 1 d . . . . .
H13A H 0.405588 0.708020 0.031118 0.052 Uiso 1 1 calc R U . . .
H13B H 0.366337 0.701961 0.198195 0.052 Uiso 1 1 calc R U . . .
H13C H 0.361175 0.735919 0.083339 0.052 Uiso 1 1 calc R U . . .
C14 C 0.42498(8) 0.78256(5) 0.7656(3) 0.0306(4) Uani 1 1 d . . . . .
H14A H 0.442882 0.792936 0.660908 0.037 Uiso 1 1 calc R U . . .
H14B H 0.451530 0.767552 0.825563 0.037 Uiso 1 1 calc R U . . .
C15 C 0.40612(10) 0.80954(6) 0.8916(4) 0.0421(5) Uani 1 1 d . . . . .
H15A H 0.437422 0.822939 0.931203 0.063 Uiso 1 1 calc R U . . .
H15B H 0.380004 0.824317 0.830912 0.063 Uiso 1 1 calc R U . . .
H15C H 0.388620 0.799024 0.994968 0.063 Uiso 1 1 calc R U . . .
N16 N 0.250000 0.750000 0.2368(3) 0.0168(4) Uani 1 2 d S T P . .
C17 C 0.23038(7) 0.72405(4) 0.1417(2) 0.0209(3) Uani 1 1 d . . . . .
H17 H 0.215499 0.705148 0.202813 0.025 Uiso 1 1 calc R U . . .
C18 C 0.23108(8) 0.72385(4) -0.0437(2) 0.0212(3) Uani 1 1 d . . . . .
H18 H 0.217686 0.704514 -0.104662 0.025 Uiso 1 1 calc R U . . .
N19 N 0.250000 0.750000 -0.1393(3) 0.0171(4) Uani 1 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.1171(13) . ?
Co1 N1 2.1172(13) 14_565 ?
Co1 N16 2.309(2) . ?
Co1 N19 2.375(2) 1_556 ?
Co1 S1 2.4696(4) 14_565 ?
Co1 S1 2.4697(4) . ?
P1 O2 1.5796(14) . ?
P1 O1 1.5914(14) . ?
P1 N1 1.6337(14) . ?
P1 S2 1.9534(6) . ?
S1 C2 1.7187(16) . ?
O1 C12 1.453(3) . ?
O2 C14 1.454(2) . ?
N1 C2 1.3499(19) . ?
C2 N3 1.337(2) . ?
N3 C4 1.472(2) . ?
N3 H3 0.839(18) . ?
C4 C5 1.519(2) . ?
C4 C11 1.526(3) . ?
C4 H4 1.0000 . ?
C5 C10 1.388(3) . ?
C5 C6 1.391(3) . ?
C6 C7 1.388(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.498(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.499(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
N16 C17 1.339(2) 14_565 ?
N16 C17 1.340(2) . ?
C17 C18 1.392(2) . ?
C17 H17 0.9500 . ?
C18 N19 1.341(2) . ?
C18 H18 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 175.95(8) . 14_565 ?
N1 Co1 N16 92.03(4) . . ?
N1 Co1 N16 92.03(4) 14_565 . ?
N1 Co1 N19 87.97(4) . 1_556 ?
N1 Co1 N19 87.97(4) 14_565 1_556 ?
N16 Co1 N19 180.0 . 1_556 ?
N1 Co1 S1 111.76(4) . 14_565 ?
N1 Co1 S1 68.19(4) 14_565 14_565 ?
N16 Co1 S1 90.688(12) . 14_565 ?
N19 Co1 S1 89.312(12) 1_556 14_565 ?
N1 Co1 S1 68.19(4) . . ?
N1 Co1 S1 111.76(4) 14_565 . ?
N16 Co1 S1 90.689(12) . . ?
N19 Co1 S1 89.312(12) 1_556 . ?
S1 Co1 S1 178.62(2) 14_565 . ?
O2 P1 O1 100.53(8) . . ?
O2 P1 N1 100.34(7) . . ?
O1 P1 N1 107.10(8) . . ?
O2 P1 S2 114.80(6) . . ?
O1 P1 S2 112.54(6) . . ?
N1 P1 S2 119.30(5) . . ?
C2 S1 Co1 77.74(5) . . ?
C12 O1 P1 121.95(13) . . ?
C14 O2 P1 119.60(12) . . ?
C2 N1 P1 130.66(11) . . ?
C2 N1 Co1 99.52(10) . . ?
P1 N1 Co1 129.28(7) . . ?
N3 C2 N1 123.82(15) . . ?
N3 C2 S1 121.73(12) . . ?
N1 C2 S1 114.44(11) . . ?
C2 N3 C4 122.75(15) . . ?
C2 N3 H3 116.5(14) . . ?
C4 N3 H3 117.4(14) . . ?
N3 C4 C5 111.14(14) . . ?
N3 C4 C11 108.14(16) . . ?
C5 C4 C11 111.38(15) . . ?
N3 C4 H4 108.7 . . ?
C5 C4 H4 108.7 . . ?
C11 C4 H4 108.7 . . ?
C10 C5 C6 118.87(17) . . ?
C10 C5 C4 119.46(17) . . ?
C6 C5 C4 121.67(16) . . ?
C7 C6 C5 120.71(18) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C6 120.14(18) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 119.38(18) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C8 C9 C10 120.43(19) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C5 C10 C9 120.47(19) . . ?
C5 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C12 C13 111.42(17) . . ?
O1 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
O1 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C14 C15 108.03(17) . . ?
O2 C14 H14A 110.1 . . ?
C15 C14 H14A 110.1 . . ?
O2 C14 H14B 110.1 . . ?
C15 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 N16 C17 115.6(2) 14_565 . ?
C17 N16 Co1 122.22(10) 14_565 . ?
C17 N16 Co1 122.22(10) . . ?
N16 C17 C18 122.20(17) . . ?
N16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
N19 C18 C17 122.34(17) . . ?
N19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C18 N19 C18 115.3(2) 14_565 . ?
C18 N19 Co1 122.35(10) 14_565 1_554 ?
C18 N19 Co1 122.35(10) . 1_554 ?

_refine_diff_density_max         0.421
_refine_diff_density_min         -0.178
_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_k8_25
_database_code_depnum_ccdc_archive 'CCDC 2051506'
loop_
_audit_author_name
_audit_author_address
'Kamil Ivshin'
;Arbuzov Institute of Organic and Physical Chemistry
Russia
;
_audit_update_record             
;
2020-12-20 deposited with the CCDC.	2021-01-26 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         'C31 H45 Co N5 O4 P2 S4'
_chemical_formula_sum            'C31 H45 Co N5 O4 P2 S4'
_chemical_formula_weight         800.83

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

_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                   23.624(5)
_cell_length_b                   9.1342(19)
_cell_length_c                   18.340(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.254(8)
_cell_angle_gamma                90
_cell_volume                     3867.4(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2854
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      22.84

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_F_000             1676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.436
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.091
_exptl_absorpt_coefficient_mu    0.783
_shelx_estimated_absorpt_T_min   0.726
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.7351
_exptl_absorpt_correction_T_min  0.6473
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0970 before and 0.0777 after correction.
The Ratio of minimum to maximum transmission is 0.8806.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35082
_diffrn_reflns_av_unetI/netI     0.0953
_diffrn_reflns_av_R_equivalents  0.1418
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.565
_diffrn_reflns_theta_max         28.506
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4860
_reflns_number_gt                2898
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'APEX3 v2018.1-0'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2020.1'
_computing_publication_material  'enCIFer 2020.1'
_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)+(0.0826P)²+1.8142P] 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         4860
_refine_ls_number_parameters     237
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1770
_refine_ls_wR_factor_gt          0.1456
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 0.55224(8) 0.250000 0.0232(2) Uani 1 2 d S T P . .
P1 P 0.35089(4) 0.58524(12) 0.23030(6) 0.0248(3) Uani 1 1 d . . . . .
S1 S 0.50511(4) 0.42956(12) 0.36494(6) 0.0296(3) Uani 1 1 d . . . . .
S2 S 0.28828(5) 0.59200(14) 0.28413(6) 0.0376(3) Uani 1 1 d . . . . .
O1 O 0.36517(11) 0.7354(3) 0.19654(15) 0.0320(7) Uani 1 1 d D . . . .
O2 O 0.33571(12) 0.4897(3) 0.15686(14) 0.0298(7) Uani 1 1 d D . . . .
N1 N 0.41512(13) 0.5340(4) 0.27450(17) 0.0229(7) Uani 1 1 d . . . . .
C2 C 0.43124(17) 0.4620(4) 0.3397(2) 0.0249(8) Uani 1 1 d . . . . .
N3 N 0.39493(15) 0.4222(4) 0.38201(19) 0.0310(8) Uani 1 1 d D . . . .
H3 H 0.3623(7) 0.443(5) 0.369(2) 0.039(14) Uiso 1 1 d D . . . .
C4 C 0.41008(18) 0.3441(5) 0.4535(2) 0.0342(10) Uani 1 1 d . . . . .
H4 H 0.452465 0.356998 0.474318 0.041 Uiso 1 1 calc R U . . .
C5 C 0.39720(17) 0.1796(5) 0.4434(2) 0.0285(9) Uani 1 1 d . . . . .
C6 C 0.35425(19) 0.1247(5) 0.3864(2) 0.0334(10) Uani 1 1 d . . . . .
H6 H 0.332440 0.189943 0.350900 0.040 Uiso 1 1 calc R U . . .
C7 C 0.3428(2) -0.0236(6) 0.3805(3) 0.0428(12) Uani 1 1 d . . . . .
H7 H 0.312996 -0.059728 0.341473 0.051 Uiso 1 1 calc R U . . .
C8 C 0.3750(2) -0.1201(5) 0.4321(3) 0.0414(11) Uani 1 1 d . . . . .
H8 H 0.367851 -0.222444 0.427705 0.050 Uiso 1 1 calc R U . . .
C9 C 0.4174(2) -0.0661(6) 0.4895(3) 0.0462(13) Uani 1 1 d . . . . .
H9 H 0.439143 -0.131245 0.525140 0.055 Uiso 1 1 calc R U . . .
C10 C 0.4283(2) 0.0834(6) 0.4951(3) 0.0419(12) Uani 1 1 d . . . . .
H10 H 0.457418 0.119952 0.534849 0.050 Uiso 1 1 calc R U . . .
C11 C 0.3767(2) 0.4120(6) 0.5074(2) 0.0429(12) Uani 1 1 d . . . . .
H11A H 0.386151 0.516383 0.513468 0.064 Uiso 1 1 calc R U . . .
H11B H 0.387430 0.362946 0.555910 0.064 Uiso 1 1 calc R U . . .
H11C H 0.335033 0.400481 0.487598 0.064 Uiso 1 1 calc R U . . .
C12A C 0.3248(3) 0.8553(7) 0.1725(4) 0.0364(16) Uani 0.764(7) 1 d D . P A 1
H12A H 0.346677 0.948406 0.176344 0.044 Uiso 0.764(7) 1 calc R U P A 1
H12B H 0.297510 0.861700 0.206615 0.044 Uiso 0.764(7) 1 calc R U P A 1
C13A C 0.2910(2) 0.8379(7) 0.0946(3) 0.0366(14) Uani 0.764(7) 1 d . . P A 1
H13A H 0.317464 0.840802 0.060046 0.055 Uiso 0.764(7) 1 calc R U P A 1
H13B H 0.262833 0.917665 0.082788 0.055 Uiso 0.764(7) 1 calc R U P A 1
H13C H 0.270642 0.743851 0.089777 0.055 Uiso 0.764(7) 1 calc R U P A 1
C12B C 0.3128(7) 0.805(2) 0.1541(13) 0.0364(16) Uani 0.236(7) 1 d D . P A 2
H12C H 0.283653 0.819710 0.184991 0.044 Uiso 0.236(7) 1 calc R U P A 2
H12D H 0.295365 0.747007 0.109225 0.044 Uiso 0.236(7) 1 calc R U P A 2
C13B C 0.3374(8) 0.951(2) 0.1333(11) 0.0366(14) Uani 0.236(7) 1 d . . P A 2
H13D H 0.362196 0.932688 0.097615 0.055 Uiso 0.236(7) 1 calc R U P A 2
H13E H 0.360213 0.996615 0.178279 0.055 Uiso 0.236(7) 1 calc R U P A 2
H13F H 0.305462 1.015492 0.110623 0.055 Uiso 0.236(7) 1 calc R U P A 2
C14A C 0.3286(5) 0.3323(7) 0.1680(6) 0.0456(19) Uani 0.72(2) 1 d D . P B 1
H14A H 0.302802 0.315272 0.203226 0.055 Uiso 0.72(2) 1 calc R U P B 1
H14B H 0.366519 0.286002 0.188311 0.055 Uiso 0.72(2) 1 calc R U P B 1
C15A C 0.3021(6) 0.2694(14) 0.0921(7) 0.058(3) Uani 0.72(2) 1 d D U P B 1
H15A H 0.325545 0.297823 0.056324 0.086 Uiso 0.72(2) 1 calc R U P B 1
H15B H 0.262634 0.307294 0.075468 0.086 Uiso 0.72(2) 1 calc R U P B 1
H15C H 0.300887 0.162440 0.095456 0.086 Uiso 0.72(2) 1 calc R U P B 1
C14B C 0.3177(14) 0.3364(12) 0.1467(15) 0.0456(19) Uani 0.28(2) 1 d D U P B 2
H14C H 0.292275 0.309928 0.181162 0.055 Uiso 0.28(2) 1 calc R U P B 2
H14D H 0.351857 0.270898 0.156297 0.055 Uiso 0.28(2) 1 calc R U P B 2
C15B C 0.2853(15) 0.323(4) 0.0666(14) 0.058(3) Uani 0.28(2) 1 d D U P B 2
H15D H 0.312667 0.329918 0.033387 0.086 Uiso 0.28(2) 1 calc R U P B 2
H15E H 0.256766 0.402225 0.055062 0.086 Uiso 0.28(2) 1 calc R U P B 2
H15F H 0.265333 0.228406 0.059279 0.086 Uiso 0.28(2) 1 calc R U P B 2
N16 N 0.500000 0.7767(5) 0.250000 0.0240(10) Uani 1 2 d S T P . .
C17 C 0.47957(17) 0.8533(5) 0.3012(2) 0.0293(9) Uani 1 1 d . . . . .
H17 H 0.464180 0.801261 0.337424 0.035 Uiso 1 1 calc R U . . .
C18 C 0.47987(19) 1.0028(5) 0.3036(2) 0.0350(10) Uani 1 1 d . . . . .
H18 H 0.466283 1.052782 0.341933 0.042 Uiso 1 1 calc R U . . .
C19 C 0.500000 1.0801(7) 0.250000 0.0385(15) Uani 1 2 d S T P . .
H19 H 0.500002 1.184132 0.250001 0.046 Uiso 1 2 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N16 2.050(5) . ?
Co1 N1 2.152(3) 2_655 ?
Co1 N1 2.152(3) . ?
Co1 S1 2.3676(11) 2_655 ?
Co1 S1 2.3677(11) . ?
P1 O1 1.570(3) . ?
P1 O2 1.581(3) . ?
P1 N1 1.630(3) . ?
P1 S2 1.9457(15) . ?
S1 C2 1.733(4) . ?
O1 C12A 1.459(5) . ?
O1 C12B 1.459(7) . ?
O2 C14B 1.465(7) . ?
O2 C14A 1.467(6) . ?
N1 C2 1.346(5) . ?
C2 N3 1.324(5) . ?
N3 C4 1.469(5) . ?
N3 H3 0.782(10) . ?
C4 C11 1.522(6) . ?
C4 C5 1.536(6) . ?
C4 H4 1.0000 . ?
C5 C10 1.384(6) . ?
C5 C6 1.388(6) . ?
C6 C7 1.381(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12A C13A 1.489(9) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C12B C13B 1.53(3) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14A C15A 1.512(8) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C14B C15B 1.510(9) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
N16 C17 1.340(4) . ?
N16 C17 1.340(4) 2_655 ?
C17 C18 1.366(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N16 Co1 N1 94.44(9) . 2_655 ?
N16 Co1 N1 94.44(9) . . ?
N1 Co1 N1 171.12(18) 2_655 . ?
N16 Co1 S1 118.25(3) . 2_655 ?
N1 Co1 S1 69.59(9) 2_655 2_655 ?
N1 Co1 S1 105.99(9) . 2_655 ?
N16 Co1 S1 118.25(3) . . ?
N1 Co1 S1 105.99(9) 2_655 . ?
N1 Co1 S1 69.59(9) . . ?
S1 Co1 S1 123.51(7) 2_655 . ?
O1 P1 O2 100.07(16) . . ?
O1 P1 N1 101.05(16) . . ?
O2 P1 N1 106.52(16) . . ?
O1 P1 S2 114.99(12) . . ?
O2 P1 S2 112.98(12) . . ?
N1 P1 S2 118.98(13) . . ?
C2 S1 Co1 79.79(13) . . ?
C12A O1 P1 126.4(4) . . ?
C12B O1 P1 111.1(11) . . ?
C14B O2 P1 130.1(11) . . ?
C14A O2 P1 115.8(5) . . ?
C2 N1 P1 129.8(3) . . ?
C2 N1 Co1 97.0(2) . . ?
P1 N1 Co1 133.17(17) . . ?
N3 C2 N1 123.9(4) . . ?
N3 C2 S1 122.5(3) . . ?
N1 C2 S1 113.6(3) . . ?
C2 N3 C4 126.2(4) . . ?
C2 N3 H3 118(3) . . ?
C4 N3 H3 116(3) . . ?
N3 C4 C11 108.7(4) . . ?
N3 C4 C5 111.3(3) . . ?
C11 C4 C5 111.1(3) . . ?
N3 C4 H4 108.6 . . ?
C11 C4 H4 108.6 . . ?
C5 C4 H4 108.6 . . ?
C10 C5 C6 118.9(4) . . ?
C10 C5 C4 118.4(4) . . ?
C6 C5 C4 122.6(4) . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 119.8(4) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 119.6(5) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.0(5) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C5 C10 C9 120.7(4) . . ?
C5 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C12A C13A 113.1(5) . . ?
O1 C12A H12A 109.0 . . ?
C13A C12A H12A 109.0 . . ?
O1 C12A H12B 109.0 . . ?
C13A C12A H12B 109.0 . . ?
H12A C12A H12B 107.8 . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
O1 C12B C13B 100.8(15) . . ?
O1 C12B H12C 111.6 . . ?
C13B C12B H12C 111.6 . . ?
O1 C12B H12D 111.6 . . ?
C13B C12B H12D 111.6 . . ?
H12C C12B H12D 109.4 . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
O2 C14A C15A 106.4(6) . . ?
O2 C14A H14A 110.5 . . ?
C15A C14A H14A 110.5 . . ?
O2 C14A H14B 110.5 . . ?
C15A C14A H14B 110.5 . . ?
H14A C14A H14B 108.6 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
O2 C14B C15B 105.9(14) . . ?
O2 C14B H14C 110.5 . . ?
C15B C14B H14C 110.5 . . ?
O2 C14B H14D 110.5 . . ?
C15B C14B H14D 110.5 . . ?
H14C C14B H14D 108.7 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C17 N16 C17 117.1(5) . 2_655 ?
C17 N16 Co1 121.5(3) . . ?
C17 N16 Co1 121.5(3) 2_655 . ?
N16 C17 C18 123.0(4) . . ?
N16 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C17 C18 C19 119.4(4) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C18 118.1(6) 2_655 . ?
C18 C19 H19 120.9 2_655 . ?
C18 C19 H19 120.9 . . ?

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
O2 P1 O1 C12A 92.7(4) . . . . ?
N1 P1 O1 C12A -158.1(4) . . . . ?
S2 P1 O1 C12A -28.6(4) . . . . ?
O2 P1 O1 C12B 71.5(11) . . . . ?
N1 P1 O1 C12B -179.3(11) . . . . ?
S2 P1 O1 C12B -49.9(11) . . . . ?
O1 P1 O2 C14B -179.4(18) . . . . ?
N1 P1 O2 C14B 75.8(18) . . . . ?
S2 P1 O2 C14B -56.6(18) . . . . ?
O1 P1 O2 C14A 170.8(6) . . . . ?
N1 P1 O2 C14A 66.0(6) . . . . ?
S2 P1 O2 C14A -66.5(6) . . . . ?
O1 P1 N1 C2 144.0(4) . . . . ?
O2 P1 N1 C2 -111.9(4) . . . . ?
S2 P1 N1 C2 17.1(4) . . . . ?
O1 P1 N1 Co1 -37.4(3) . . . . ?
O2 P1 N1 Co1 66.7(3) . . . . ?
S2 P1 N1 Co1 -164.29(17) . . . . ?
P1 N1 C2 N3 -2.0(6) . . . . ?
Co1 N1 C2 N3 179.0(4) . . . . ?
P1 N1 C2 S1 179.6(2) . . . . ?
Co1 N1 C2 S1 0.6(3) . . . . ?
Co1 S1 C2 N3 -179.0(4) . . . . ?
Co1 S1 C2 N1 -0.5(3) . . . . ?
N1 C2 N3 C4 -179.8(4) . . . . ?
S1 C2 N3 C4 -1.5(6) . . . . ?
C2 N3 C4 C11 138.2(4) . . . . ?
C2 N3 C4 C5 -99.2(5) . . . . ?
N3 C4 C5 C10 154.6(4) . . . . ?
C11 C4 C5 C10 -84.1(5) . . . . ?
N3 C4 C5 C6 -27.9(5) . . . . ?
C11 C4 C5 C6 93.4(4) . . . . ?
C10 C5 C6 C7 -0.5(6) . . . . ?
C4 C5 C6 C7 -178.0(4) . . . . ?
C5 C6 C7 C8 -0.6(7) . . . . ?
C6 C7 C8 C9 1.3(7) . . . . ?
C7 C8 C9 C10 -0.9(7) . . . . ?
C6 C5 C10 C9 1.0(7) . . . . ?
C4 C5 C10 C9 178.6(4) . . . . ?
C8 C9 C10 C5 -0.3(7) . . . . ?
P1 O1 C12A C13A -85.1(6) . . . . ?
P1 O1 C12B C13B 175.7(11) . . . . ?
P1 O2 C14A C15A 168.1(6) . . . . ?
P1 O2 C14B C15B 156.1(16) . . . . ?
C17 N16 C17 C18 -1.2(3) 2_655 . . . ?
Co1 N16 C17 C18 178.8(3) . . . . ?
N16 C17 C18 C19 2.4(6) . . . . ?
C17 C18 C19 C18 -1.1(3) . . . 2_655 ?

_refine_diff_density_max         0.447
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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_k1374
_database_code_depnum_ccdc_archive 'CCDC 2051507'
loop_
_audit_author_name
_audit_author_address
'Kamil Ivshin'
;Arbuzov Institute of Organic and Physical Chemistry
Russia
;
_audit_update_record             
;
2020-12-20 deposited with the CCDC.	2021-01-26 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         'C30 H44 Co N6 O4 P2 S4'
_chemical_formula_sum            'C30 H44 Co N6 O4 P2 S4'
_chemical_formula_weight         801.82

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

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

_cell_length_a                   12.6723(6)
_cell_length_b                   19.8452(9)
_cell_length_c                   7.4450(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1872.30(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9041
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      30.48

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             838
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.446
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    0.809
_shelx_estimated_absorpt_T_min   0.714
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6569
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            137379
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.736
_diffrn_reflns_theta_max         30.537
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5730
_reflns_number_gt                5637
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    0.999

_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       'APEX3 v2018.1-0'
_computing_cell_refinement       'APEX3 v2018.1-0'
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2020.1'
_computing_publication_material  'enCIFer 2020.1'
_refine_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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0334P)²+0.3518P] 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_abs_structure_details 
;
 Flack x determined using 2409 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(3)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         5730
_refine_ls_number_parameters     227
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0591
_refine_ls_wR_factor_gt          0.0587
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.081
_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 0.500000 0.45522(4) 0.01622(6) Uani 1 2 d S T P . .
P1 P 0.76296(3) 0.46627(2) 0.43294(6) 0.02081(8) Uani 1 1 d . . . . .
S1 S 0.46232(3) 0.37788(2) 0.45131(5) 0.01892(7) Uani 1 1 d . . . . .
S2 S 0.87197(4) 0.40011(2) 0.37622(7) 0.03066(10) Uani 1 1 d . . . . .
O1 O 0.78824(11) 0.50776(7) 0.61042(19) 0.0326(3) Uani 1 1 d D . . . .
O2 O 0.75262(10) 0.52557(6) 0.29185(19) 0.0279(3) Uani 1 1 d . . . . .
N1 N 0.64023(10) 0.44202(6) 0.44841(19) 0.0187(2) Uani 1 1 d . . . . .
C2 C 0.59788(12) 0.37983(7) 0.4405(2) 0.0182(2) Uani 1 1 d . . . . .
N3 N 0.65491(12) 0.32334(7) 0.4271(2) 0.0226(3) Uani 1 1 d . . . . .
H3 H 0.725(2) 0.3277(14) 0.408(4) 0.041(7) Uiso 1 1 d . . . . .
C4 C 0.60974(15) 0.25731(8) 0.3847(2) 0.0239(3) Uani 1 1 d . . . . .
H4 H 0.554354 0.246386 0.475878 0.029 Uiso 1 1 calc R U . . .
C5 C 0.55987(14) 0.25661(8) 0.1996(2) 0.0222(3) Uani 1 1 d . . . . .
C6 C 0.46815(18) 0.22061(11) 0.1687(3) 0.0357(4) Uani 1 1 d . . . . .
H6 H 0.435765 0.196530 0.264250 0.043 Uiso 1 1 calc R U . . .
C7 C 0.4231(2) 0.21956(14) -0.0020(3) 0.0451(5) Uani 1 1 d . . . . .
H7 H 0.360068 0.194796 -0.021875 0.054 Uiso 1 1 calc R U . . .
C8 C 0.46911(18) 0.25405(11) -0.1423(3) 0.0370(4) Uani 1 1 d . . . . .
H8 H 0.437806 0.253264 -0.258259 0.044 Uiso 1 1 calc R U . . .
C9 C 0.56042(17) 0.28952(10) -0.1132(3) 0.0322(4) Uani 1 1 d . . . . .
H9 H 0.592986 0.313011 -0.209610 0.039 Uiso 1 1 calc R U . . .
C10 C 0.60542(15) 0.29118(9) 0.0570(3) 0.0280(3) Uani 1 1 d . . . . .
H10 H 0.668220 0.316317 0.076100 0.034 Uiso 1 1 calc R U . . .
C11 C 0.69833(19) 0.20488(9) 0.3982(3) 0.0371(4) Uani 1 1 d . . . . .
H11A H 0.670032 0.160117 0.370338 0.056 Uiso 1 1 calc R U . . .
H11B H 0.754326 0.216100 0.312448 0.056 Uiso 1 1 calc R U . . .
H11C H 0.727215 0.204908 0.520261 0.056 Uiso 1 1 calc R U . . .
C12A C 0.8474(2) 0.48000(16) 0.7579(4) 0.0432(7) Uani 0.799(4) 1 d D . P A 1
H12A H 0.874384 0.516803 0.835026 0.052 Uiso 0.799(4) 1 calc R U P A 1
H12B H 0.908382 0.454119 0.711734 0.052 Uiso 0.799(4) 1 calc R U P A 1
C13A C 0.7768(3) 0.43473(18) 0.8651(4) 0.0519(8) Uani 0.799(4) 1 d D . P A 1
H13A H 0.761601 0.393876 0.795846 0.078 Uiso 0.799(4) 1 calc R U P A 1
H13B H 0.710672 0.458261 0.891952 0.078 Uiso 0.799(4) 1 calc R U P A 1
H13C H 0.811989 0.422434 0.977655 0.078 Uiso 0.799(4) 1 calc R U P A 1
C12C C 0.8012(9) 0.4665(6) 0.7751(12) 0.0432(7) Uani 0.201(4) 1 d D . P A 2
H12C H 0.778899 0.419856 0.747244 0.052 Uiso 0.201(4) 1 calc R U P A 2
H12D H 0.752271 0.484117 0.867630 0.052 Uiso 0.201(4) 1 calc R U P A 2
C13C C 0.9099(9) 0.4638(7) 0.8551(17) 0.0519(8) Uani 0.201(4) 1 d D . P A 2
H13D H 0.954898 0.434661 0.781472 0.078 Uiso 0.201(4) 1 calc R U P A 2
H13E H 0.905830 0.445651 0.977358 0.078 Uiso 0.201(4) 1 calc R U P A 2
H13F H 0.939855 0.509296 0.858740 0.078 Uiso 0.201(4) 1 calc R U P A 2
C14 C 0.84486(17) 0.56523(11) 0.2430(3) 0.0376(4) Uani 1 1 d . . . . .
H14A H 0.898301 0.536167 0.184670 0.045 Uiso 1 1 calc R U . . .
H14B H 0.876765 0.585526 0.351694 0.045 Uiso 1 1 calc R U . . .
C15 C 0.8099(2) 0.61934(11) 0.1164(4) 0.0476(6) Uani 1 1 d . . . . .
H15A H 0.870789 0.646809 0.081427 0.071 Uiso 1 1 calc R U . . .
H15B H 0.778723 0.598732 0.009146 0.071 Uiso 1 1 calc R U . . .
H15C H 0.757266 0.647907 0.175548 0.071 Uiso 1 1 calc R U . . .
N16 N 0.500000 0.500000 0.7620(2) 0.0189(3) Uani 1 2 d S T P . .
C17 C 0.54602(15) 0.54888(8) 0.8583(2) 0.0241(3) Uani 1 1 d . . . . .
H17 H 0.580423 0.584618 0.796815 0.029 Uiso 1 1 calc R U . . .
C18 C 0.54521(14) 0.54915(8) 1.0455(2) 0.0250(3) Uani 1 1 d . . . . .
H18 H 0.577876 0.585480 1.107224 0.030 Uiso 1 1 calc R U . . .
N19 N 0.500000 0.500000 1.1409(2) 0.0193(3) Uani 1 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.1176(13) . ?
Co1 N1 2.1176(13) 2_665 ?
Co1 N16 2.2843(18) . ?
Co1 N19 2.3398(18) 1_554 ?
Co1 S1 2.4701(4) 2_665 ?
Co1 S1 2.4702(4) . ?
P1 O2 1.5829(14) . ?
P1 O1 1.5895(13) . ?
P1 N1 1.6321(14) . ?
P1 S2 1.9520(6) . ?
S1 C2 1.7202(16) . ?
O1 C12A 1.439(3) . ?
O1 C12C 1.484(6) . ?
O2 C14 1.455(2) . ?
N1 C2 1.3471(18) . ?
C2 N3 1.3375(19) . ?
N3 C4 1.464(2) . ?
N3 H3 0.90(3) . ?
C4 C5 1.517(2) . ?
C4 C11 1.534(3) . ?
C4 H4 1.0000 . ?
C5 C6 1.383(3) . ?
C5 C10 1.389(2) . ?
C6 C7 1.393(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.372(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12A C13A 1.498(4) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C12C C13C 1.502(7) . ?
C12C H12C 0.9900 . ?
C12C H12D 0.9900 . ?
C13C H13D 0.9800 . ?
C13C H13E 0.9800 . ?
C13C H13F 0.9800 . ?
C14 C15 1.496(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
N16 C17 1.3398(19) 2_665 ?
N16 C17 1.3398(19) . ?
C17 C18 1.394(2) . ?
C17 H17 0.9500 . ?
C18 N19 1.3360(19) . ?
C18 H18 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 177.26(8) . 2_665 ?
N1 Co1 N16 91.37(4) . . ?
N1 Co1 N16 91.37(4) 2_665 . ?
N1 Co1 N19 88.63(4) . 1_554 ?
N1 Co1 N19 88.63(4) 2_665 1_554 ?
N16 Co1 N19 180.0 . 1_554 ?
N1 Co1 S1 111.75(4) . 2_665 ?
N1 Co1 S1 68.21(4) 2_665 2_665 ?
N16 Co1 S1 90.674(11) . 2_665 ?
N19 Co1 S1 89.326(11) 1_554 2_665 ?
N1 Co1 S1 68.21(4) . . ?
N1 Co1 S1 111.75(4) 2_665 . ?
N16 Co1 S1 90.674(11) . . ?
N19 Co1 S1 89.326(11) 1_554 . ?
S1 Co1 S1 178.65(2) 2_665 . ?
O2 P1 O1 100.55(8) . . ?
O2 P1 N1 100.78(7) . . ?
O1 P1 N1 106.62(8) . . ?
O2 P1 S2 114.53(6) . . ?
O1 P1 S2 112.69(6) . . ?
N1 P1 S2 119.43(5) . . ?
C2 S1 Co1 77.61(5) . . ?
C12A O1 P1 122.75(15) . . ?
C12C O1 P1 115.1(5) . . ?
C14 O2 P1 120.09(13) . . ?
C2 N1 P1 130.29(11) . . ?
C2 N1 Co1 99.47(9) . . ?
P1 N1 Co1 129.88(7) . . ?
N3 C2 N1 123.77(14) . . ?
N3 C2 S1 121.62(11) . . ?
N1 C2 S1 114.61(11) . . ?
C2 N3 C4 123.70(14) . . ?
C2 N3 H3 117.6(18) . . ?
C4 N3 H3 115.8(18) . . ?
N3 C4 C5 111.52(13) . . ?
N3 C4 C11 107.88(15) . . ?
C5 C4 C11 110.97(15) . . ?
N3 C4 H4 108.8 . . ?
C5 C4 H4 108.8 . . ?
C11 C4 H4 108.8 . . ?
C6 C5 C10 118.51(17) . . ?
C6 C5 C4 120.37(16) . . ?
C10 C5 C4 121.12(16) . . ?
C5 C6 C7 120.19(19) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 120.7(2) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C9 C8 C7 119.44(19) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 120.15(18) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C5 C10 C9 120.96(17) . . ?
C5 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C12A C13A 109.0(2) . . ?
O1 C12A H12A 109.9 . . ?
C13A C12A H12A 109.9 . . ?
O1 C12A H12B 109.9 . . ?
C13A C12A H12B 109.9 . . ?
H12A C12A H12B 108.3 . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
O1 C12C C13C 116.7(8) . . ?
O1 C12C H12C 108.1 . . ?
C13C C12C H12C 108.1 . . ?
O1 C12C H12D 108.1 . . ?
C13C C12C H12D 108.1 . . ?
H12C C12C H12D 107.3 . . ?
C12C C13C H13D 109.5 . . ?
C12C C13C H13E 109.5 . . ?
H13D C13C H13E 109.5 . . ?
C12C C13C H13F 109.5 . . ?
H13D C13C H13F 109.5 . . ?
H13E C13C H13F 109.5 . . ?
O2 C14 C15 107.92(18) . . ?
O2 C14 H14A 110.1 . . ?
C15 C14 H14A 110.1 . . ?
O2 C14 H14B 110.1 . . ?
C15 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 N16 C17 115.32(19) 2_665 . ?
C17 N16 Co1 122.34(10) 2_665 . ?
C17 N16 Co1 122.34(10) . . ?
N16 C17 C18 122.31(16) . . ?
N16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
N19 C18 C17 122.17(16) . . ?
N19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C18 N19 C18 115.72(19) 2_665 . ?
C18 N19 Co1 122.14(10) 2_665 1_556 ?
C18 N19 Co1 122.14(10) . 1_556 ?

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
O2 P1 O1 C12A -152.75(19) . . . . ?
N1 P1 O1 C12A 102.5(2) . . . . ?
S2 P1 O1 C12A -30.4(2) . . . . ?
O2 P1 O1 C12C 178.9(5) . . . . ?
N1 P1 O1 C12C 74.2(5) . . . . ?
S2 P1 O1 C12C -58.7(5) . . . . ?
O1 P1 O2 C14 67.45(16) . . . . ?
N1 P1 O2 C14 176.82(15) . . . . ?
S2 P1 O2 C14 -53.63(16) . . . . ?
O2 P1 N1 C2 131.67(15) . . . . ?
O1 P1 N1 C2 -123.77(15) . . . . ?
S2 P1 N1 C2 5.32(17) . . . . ?
O2 P1 N1 Co1 -39.99(12) . . . . ?
O1 P1 N1 Co1 64.57(12) . . . . ?
S2 P1 N1 Co1 -166.33(7) . . . . ?
P1 N1 C2 N3 4.0(2) . . . . ?
Co1 N1 C2 N3 177.50(14) . . . . ?
P1 N1 C2 S1 -176.66(10) . . . . ?
Co1 N1 C2 S1 -3.14(12) . . . . ?
Co1 S1 C2 N3 -177.91(14) . . . . ?
Co1 S1 C2 N1 2.72(11) . . . . ?
N1 C2 N3 C4 -168.06(15) . . . . ?
S1 C2 N3 C4 12.6(2) . . . . ?
C2 N3 C4 C5 62.9(2) . . . . ?
C2 N3 C4 C11 -175.05(16) . . . . ?
N3 C4 C5 C6 -142.98(17) . . . . ?
C11 C4 C5 C6 96.7(2) . . . . ?
N3 C4 C5 C10 37.8(2) . . . . ?
C11 C4 C5 C10 -82.5(2) . . . . ?
C10 C5 C6 C7 -0.1(3) . . . . ?
C4 C5 C6 C7 -179.4(2) . . . . ?
C5 C6 C7 C8 0.2(4) . . . . ?
C6 C7 C8 C9 0.3(4) . . . . ?
C7 C8 C9 C10 -0.7(3) . . . . ?
C6 C5 C10 C9 -0.3(3) . . . . ?
C4 C5 C10 C9 178.94(16) . . . . ?
C8 C9 C10 C5 0.7(3) . . . . ?
P1 O1 C12A C13A -78.1(3) . . . . ?
P1 O1 C12C C13C 112.2(10) . . . . ?
P1 O2 C14 C15 -176.93(15) . . . . ?
C17 N16 C17 C18 -0.57(14) 2_665 . . . ?
Co1 N16 C17 C18 179.44(14) . . . . ?
N16 C17 C18 N19 1.2(3) . . . . ?
C17 C18 N19 C18 -0.57(14) . . . 2_665 ?
C17 C18 N19 Co1 179.44(14) . . . 1_556 ?

_refine_diff_density_max         0.426
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.083

