# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_compound_1
_database_code_depnum_ccdc_archive 'CCDC 2334787'
loop_
_audit_author_name
_audit_author_address
'Maria Angeles Palacios Lopez'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2024-02-23 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;
_audit_creation_date             2024-02-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_THETM01_compound_1          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Data reduction has been performed at a low value of theta_max due 
to the poor quality of the crystal
;
_vrf_PLAT430_compound_1          
;
PROBLEM: Short Inter D...A Contact O2 ..N9A . 2.52 Ang.
RESPONSE: This contact is clearly an H-bond but the corresponding H-atom 
has not been included in the model
;
_vrf_PLAT201_compound_1          
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 1 Report
RESPONSE: The disorder quinoline residues were refined isotropically 
since all the attemps to refine them anisotropically yielded 
unsatisfactory results and increases greatly the number of refined parameters
;
_vrf_PLAT306_compound_1          
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O4 Check
RESPONSE: This is a water molecule but the corresponding H-atoms 
could not be located
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C35.5 H30.007 Co N11 O P S3, 0.75(C O), 1.5(O)'
_chemical_formula_sum            'C36.25 H30.01 Co N11 O3.25 P S3'
_chemical_formula_weight         857.80
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5558(6)
_cell_length_b                   16.3975(14)
_cell_length_c                   18.6509(15)
_cell_angle_alpha                77.604(2)
_cell_angle_beta                 79.837(2)
_cell_angle_gamma                85.377(2)
_cell_volume                     2219.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7235
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      20.823
_cell_measurement_theta_min      2.362
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.772
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8546
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0862 before and 0.0551 after correction.
The Ratio of minimum to maximum transmission is 0.8546.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             881
_exptl_crystal_size_max          0.448
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.022
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20748
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        20.925
_diffrn_reflns_theta_max         20.925
_diffrn_reflns_theta_min         2.267
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3802
_reflns_number_total             4662
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.490
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         4662
_refine_ls_number_restraints     256
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0738
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1056P)²+19.7660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2018
_refine_ls_wR_factor_ref         0.2179
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6-C25 \\sim C6-C25A
 with sigma of 0.02
 N9-C25 \\sim N9A-C25A
 with sigma of 0.02
 N9-C33 \\sim N9A-C33A
 with sigma of 0.02
 C30-C32 \\sim C30A-C32A
 with sigma of 0.04
 C25-C26 \\sim C25A-C26A
 with sigma of 0.02
 C26-C28 \\sim C26A-C28A
 with sigma of 0.04
 C27-C29 \\sim C27A-C29A
 with sigma of 0.04
 C26-C27 \\sim C26A-C27A
 with sigma of 0.02
 C27-C28 \\sim C27A-C28A
 with sigma of 0.02
 C28-C30 \\sim C28A-C30A
 with sigma of 0.04
 C28-C29 \\sim C28A-C29A
 with sigma of 0.02
 C28-C33 \\sim C28A-C33A
 with sigma of 0.02
 C29-C31 \\sim C29A-C31A
 with sigma of 0.04
 C31-C33 \\sim C31A-C33A
 with sigma of 0.04
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C32-C33 \\sim C32A-C33A
 with sigma of 0.02
 C27-C33 \\sim C27A-C33A
 with sigma of 0.04
 C28-C32 \\sim C28A-C32A
 with sigma of 0.04
 C29-C33 \\sim C29A-C33A
 with sigma of 0.04
 C6-N9 \\sim C6-N9A
 with sigma of 0.04
 C6-C26 \\sim C6-C26A
 with sigma of 0.04
 N9-C26 \\sim N9A-C26A
 with sigma of 0.04
 N9-C28 \\sim N9A-C28A
 with sigma of 0.04
 N9-C32 \\sim N9A-C32A
 with sigma of 0.04
 C25-C27 \\sim C25A-C27A
 with sigma of 0.04
 C25-C33 \\sim C25A-C33A
 with sigma of 0.04
 C16A-C18 \\sim C16-C18A
 with sigma of 0.04
 C18-C20 \\sim C18A-C20A
 with sigma of 0.04
 C19-C21 \\sim C19A-C21A
 with sigma of 0.04
 C20-C22 \\sim C20A-C22A
 with sigma of 0.04
 C21-C23 \\sim C21A-C23A
 with sigma of 0.04
 C5-C16A \\sim C5-C16
 with sigma of 0.02
 N8-C16A \\sim N8A-C16
 with sigma of 0.02
 N8-C24 \\sim N8A-C24A
 with sigma of 0.02
 C16A-C17 \\sim C16-C17A
 with sigma of 0.02
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C22-C24 \\sim C22A-C24A
 with sigma of 0.04
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C16A-C24 \\sim C16-C24A
 with sigma of 0.04
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C19-C24 \\sim C19A-C24A
 with sigma of 0.02
 C17-C19 \\sim C17A-C19A
 with sigma of 0.04
 C18-C24 \\sim C18A-C24A
 with sigma of 0.04
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 C19-C23 \\sim C19A-C23A
 with sigma of 0.04
 C21-C22 \\sim C21A-C22A
 with sigma of 0.02
 C22-C23 \\sim C22A-C23A
 with sigma of 0.02
 C20-C24 \\sim C20A-C24A
 with sigma of 0.04
 C23-C24 \\sim C23A-C24A
 with sigma of 0.02
 C5-N8 \\sim C5-N8A
 with sigma of 0.04
 C5-C17 \\sim C5-C17A
 with sigma of 0.04
 N8-C17 \\sim N8A-C17A
 with sigma of 0.04
 N8-C19 \\sim N8A-C19A
 with sigma of 0.04
 N8-C23 \\sim N8A-C23A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C35) = Uanis(C35A)
Uiso(C31) = Uiso(C30A)
Uiso(C16) = Uiso(C16A)
Uiso(C17) = Uiso(C17A)
Uiso(C19) = Uiso(C19A)
Uiso(C20) = Uiso(C20A)
Uiso(C21) = Uiso(C21A)
Uiso(C22) = Uiso(C22A)
Uiso(C23) = Uiso(C23A)
Uiso(C24) = Uiso(C24A)
Uiso(N8) = Uiso(N8A)
Uiso(C18) = Uiso(C18A)
Uiso(C26) = Uiso(C26A)
Uiso(C27) = Uiso(C27A)
Uiso(C28) = Uiso(C28A)
Uiso(C29) = Uiso(C29A)
Uiso(C30) = Uiso(C30A)
Uiso(C31) = Uiso(C31A)
Uiso(C32) = Uiso(C32A)
Uiso(C33) = Uiso(C33A)
Uiso(N9) = Uiso(N9A)
Uiso(C25) = Uiso(C25A)
4. Same fragment restrains
{N7, C7, C8, C9, C10, C11, C12, C13, C14, C15} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N9, C25, C26, C27, C28, C29, C30, C31, C32, C33}
{N7, C7, C8, C9, C10, C11, C12, C13, C14, C15} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N8, C16A, C17, C18, C19, C20, C21, C22, C23, C24}
5. Others
 Sof(H5B)=Sof(C24A)=1-FVAR(1)
 Sof(H5A)=Sof(C22)=Sof(H22)=FVAR(1)
 Fixed Sof: H6A(0.5) H6B(0.5) N8(0.5) C16A(0.5) C17(0.5) H17(0.5) C18(0.5)
 H18(0.5) C19(0.5) C20(0.5) H20(0.5) C21(0.5) H21(0.5) C23(0.5) H23(0.5)
 C24(0.5) N9(0.5) C25(0.5) C26(0.5) H26(0.5) C27(0.5) H27(0.5) C28(0.5)
 C29(0.5) H29(0.5) C30(0.5) H30(0.5) C31(0.5) H31(0.5) C32(0.5) H32(0.5)
 C33(0.5) C35(0.5) S3(0.5) C35A(0.5) S3A(0.5) C26A(0.5) H26A(0.5) C27A(0.5)
 H27A(0.5) C28A(0.5) C29A(0.5) H29A(0.5) C30A(0.5) H30A(0.5) C31A(0.5)
 H31A(0.5) C32A(0.5) H32A(0.5) C33A(0.5) N9A(0.5) C25A(0.5) C17A(0.5) H17A(0.5)
 C16(0.5) N8A(0.5) C19A(0.5) C18A(0.5) H18A(0.5) C20A(0.5) H20A(0.5) C21A(0.5)
 H21A(0.5) C22A(0.5) H22A(0.5) C23A(0.5) H23A(0.5) O3(0.75) O2(0.5) C37(0.75)
 C36(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6A), C6(H6B), C5(H5A), C5(H5B), C8(H8), C9(H9), C11(H11),
 C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
  C23(H23), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32),
 C26A(H26A), C27A(H27A), C29A(H29A), C30A(H30A), C31A(H31A), C32A(H32A),
 C17A(H17A), C18A(H18A), C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A)
6.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.48107(13) 0.73029(6) 0.93199(6) 0.0219(4) Uani 1 1 d . . . . .
S1 S 0.4797(3) 0.63067(12) 0.84261(11) 0.0245(5) Uani 1 1 d . . . . .
P1 P 0.6997(3) 0.67102(12) 0.77883(11) 0.0199(5) Uani 1 1 d . . . . .
S2 S 0.1612(3) 0.95608(14) 0.79227(13) 0.0388(6) Uani 1 1 d . . . . .
O1 O 0.5911(8) 0.6347(4) 1.0084(3) 0.0372(15) Uani 1 1 d . . . . .
N1 N 0.8417(7) 0.7029(4) 0.8254(3) 0.0195(15) Uani 1 1 d . . . . .
N3 N 0.6634(7) 0.7489(4) 0.7097(3) 0.0194(15) Uani 1 1 d . . . . .
N4 N 0.7574(8) 0.7459(4) 0.8793(3) 0.0196(15) Uani 1 1 d . . . . .
N6 N 0.8199(8) 0.7803(4) 0.6672(4) 0.0282(17) Uani 1 1 d . . . . .
N2 N 0.8294(8) 0.5981(4) 0.7412(3) 0.0216(15) Uani 1 1 d . . . . .
N5 N 0.7855(8) 0.5947(4) 0.6729(3) 0.0248(16) Uani 1 1 d . . . . .
N10 N 0.3716(9) 0.8273(4) 0.8630(4) 0.0301(17) Uani 1 1 d . . . . .
N11 N 0.2319(10) 0.6894(5) 0.9853(4) 0.0373(19) Uani 1 1 d . . . . .
C34 C 0.2853(10) 0.8818(5) 0.8329(4) 0.0214(19) Uani 1 1 d . . . . .
C4 C 0.8465(10) 0.7895(5) 0.9084(4) 0.0249(19) Uani 1 1 d . . . . .
H4 H 0.972823 0.793983 0.893449 0.030 Uiso 1 1 calc R U . . .
C6 C 0.8145(11) 0.8257(5) 0.6028(5) 0.031(2) Uani 1 1 d D . . . .
H6A H 0.710680 0.832585 0.579472 0.037 Uiso 0.5 1 calc R U P A 1
H6B H 0.698117 0.842983 0.591064 0.037 Uiso 0.5 1 calc R U P B 2
C1 C 1.0334(10) 0.7122(6) 0.8000(4) 0.029(2) Uani 1 1 d . . . . .
H1A H 1.073675 0.681367 0.760016 0.043 Uiso 1 1 calc R U . . .
H1B H 1.098704 0.689908 0.841483 0.043 Uiso 1 1 calc R U . . .
H1C H 1.057145 0.771492 0.781273 0.043 Uiso 1 1 calc R U . . .
C2 C 0.8904(11) 0.5239(5) 0.7897(5) 0.033(2) Uani 1 1 d . . . . .
H2A H 0.904439 0.537609 0.836926 0.049 Uiso 1 1 calc R U . . .
H2B H 1.006315 0.503051 0.765890 0.049 Uiso 1 1 calc R U . . .
H2C H 0.801765 0.480797 0.799052 0.049 Uiso 1 1 calc R U . . .
C3 C 0.4922(11) 0.7667(6) 0.6821(5) 0.037(2) Uani 1 1 d . . . . .
H3A H 0.499983 0.745907 0.636125 0.055 Uiso 1 1 calc R U . . .
H3B H 0.465667 0.827219 0.672069 0.055 Uiso 1 1 calc R U . . .
H3C H 0.396105 0.739035 0.719614 0.055 Uiso 1 1 calc R U . . .
C5 C 0.8254(10) 0.5283(5) 0.6464(5) 0.031(2) Uani 1 1 d D . . . .
H5A H 0.885254 0.483325 0.675400 0.037 Uiso 0.507(17) 1 calc R U P C 1
H5B H 0.876468 0.478453 0.672744 0.037 Uiso 0.493(17) 1 calc R U P C 2
N7 N 0.5744(7) 0.8181(4) 0.9872(3) 0.0225(16) Uani 1 1 d D . . . .
C7 C 0.7476(10) 0.8322(5) 0.9657(4) 0.026(2) Uani 1 1 d D . . . .
C8 C 0.8394(10) 0.8861(5) 0.9937(4) 0.035(2) Uani 1 1 d D . . . .
H8 H 0.963981 0.894132 0.976340 0.042 Uiso 1 1 calc R U . . .
C9 C 0.7480(10) 0.9267(5) 1.0462(4) 0.035(2) Uani 1 1 d D . . . .
H9 H 0.808748 0.962637 1.066531 0.042 Uiso 1 1 calc R U . . .
C10 C 0.5634(10) 0.9155(5) 1.0701(4) 0.031(2) Uani 1 1 d D . . . .
C11 C 0.4570(11) 0.9570(6) 1.1233(5) 0.046(3) Uani 1 1 d D . . . .
H11 H 0.511315 0.994177 1.144784 0.055 Uiso 1 1 calc R U . . .
C12 C 0.2796(12) 0.9442(7) 1.1436(6) 0.062(3) Uani 1 1 d D . . . .
H12 H 0.209747 0.972992 1.178807 0.075 Uiso 1 1 calc R U . . .
C13 C 0.1976(12) 0.8892(7) 1.1135(6) 0.063(3) Uani 1 1 d D . . . .
H13 H 0.072977 0.879887 1.129244 0.076 Uiso 1 1 calc R U . . .
C14 C 0.2950(10) 0.8484(6) 1.0613(5) 0.047(3) Uani 1 1 d D . . . .
H14 H 0.236721 0.812541 1.039998 0.056 Uiso 1 1 calc R U . . .
C15 C 0.4794(9) 0.8595(5) 1.0395(4) 0.028(2) Uani 1 1 d D . . . .
N8 N 0.8154(18) 0.4408(7) 0.5614(6) 0.019(2) Uiso 0.5 1 d D . P C 1
C16A C 0.787(3) 0.5161(8) 0.5763(7) 0.021(2) Uiso 0.5 1 d D . P C 1
C17 C 0.725(3) 0.5879(9) 0.5312(8) 0.027(3) Uiso 0.5 1 d D . P C 1
H17 H 0.709135 0.640053 0.546458 0.032 Uiso 0.5 1 calc R U P C 1
C18 C 0.689(3) 0.5798(9) 0.4640(8) 0.035(3) Uiso 0.5 1 d D . P C 1
H18 H 0.645914 0.626906 0.431309 0.042 Uiso 0.5 1 calc R U P C 1
C19 C 0.716(2) 0.5019(8) 0.4430(7) 0.021(3) Uiso 0.5 1 d D . P C 1
C20 C 0.678(2) 0.4912(9) 0.3739(7) 0.031(3) Uiso 0.5 1 d D . P C 1
H20 H 0.630808 0.537067 0.340977 0.037 Uiso 0.5 1 calc R U P C 1
C21 C 0.707(2) 0.4160(10) 0.3549(8) 0.025(3) Uiso 0.5 1 d D . P C 1
H21 H 0.682861 0.409057 0.308414 0.029 Uiso 0.5 1 calc R U P C 1
C22 C 0.775(2) 0.3477(10) 0.4039(8) 0.030(4) Uiso 0.507(17) 1 d D . P C 1
H22 H 0.795609 0.294987 0.389779 0.037 Uiso 0.507(17) 1 calc R U P C 1
C23 C 0.811(2) 0.3559(9) 0.4720(8) 0.028(3) Uiso 0.5 1 d D . P C 1
H23 H 0.857237 0.309133 0.504179 0.034 Uiso 0.5 1 calc R U P C 1
C24 C 0.780(2) 0.4333(8) 0.4933(7) 0.019(3) Uiso 0.5 1 d D . P C 1
N9 N 1.0075(16) 0.8861(8) 0.4926(6) 0.030(3) Uiso 0.5 1 d D . P D 1
C25 C 0.9896(16) 0.8680(10) 0.5667(7) 0.023(3) Uiso 0.5 1 d D . P D 1
C26 C 1.1207(18) 0.8889(10) 0.6041(8) 0.035(3) Uiso 0.5 1 d D . P D 1
H26 H 1.102161 0.877049 0.656937 0.042 Uiso 0.5 1 calc R U P D 1
C27 C 1.2737(19) 0.9259(10) 0.5653(7) 0.039(3) Uiso 0.5 1 d D . P D 1
H27 H 1.359685 0.941708 0.590737 0.046 Uiso 0.5 1 calc R U P D 1
C28 C 1.3024(17) 0.9403(9) 0.4875(6) 0.028(3) Uiso 0.5 1 d D . P D 1
C29 C 1.4596(19) 0.9772(10) 0.4418(7) 0.036(3) Uiso 0.5 1 d D . P D 1
H29 H 1.554376 0.989827 0.464449 0.043 Uiso 0.5 1 calc R U P D 1
C30 C 1.475(2) 0.9943(11) 0.3675(8) 0.044(2) Uiso 0.5 1 d D . P D 1
H30 H 1.582169 1.018255 0.338500 0.053 Uiso 0.5 1 calc R U P D 1
C31 C 1.339(2) 0.9777(12) 0.3315(9) 0.044(2) Uiso 0.5 1 d D . P D 1
H31 H 1.351239 0.991503 0.278821 0.053 Uiso 0.5 1 calc R U P D 1
C32 C 1.186(2) 0.9408(11) 0.3744(7) 0.041(3) Uiso 0.5 1 d D . P D 1
H32 H 1.093846 0.928660 0.350285 0.049 Uiso 0.5 1 calc R U P D 1
C33 C 1.164(2) 0.9210(10) 0.4522(7) 0.029(3) Uiso 0.5 1 d D . P D 1
C35 C 0.103(2) 0.6789(11) 1.0295(10) 0.029(3) Uani 0.5 1 d . . P E 1
S3 S -0.0773(6) 0.6592(3) 1.0917(3) 0.0456(13) Uani 0.5 1 d . . P E 1
C35A C 0.131(2) 0.6297(11) 0.9938(9) 0.029(3) Uani 0.5 1 d . . P E 2
S3A S -0.0106(7) 0.5545(3) 1.0023(3) 0.0563(15) Uani 0.5 1 d . . P E 2
C26A C 1.1391(17) 0.8312(10) 0.5620(8) 0.035(3) Uiso 0.5 1 d D . P D 2
H26A H 1.156055 0.797028 0.608544 0.042 Uiso 0.5 1 calc R U P D 2
C27A C 1.2815(19) 0.8598(10) 0.5093(7) 0.039(3) Uiso 0.5 1 d D . P D 2
H27A H 1.400718 0.843656 0.517931 0.046 Uiso 0.5 1 calc R U P D 2
C28A C 1.2529(17) 0.9126(9) 0.4427(7) 0.028(3) Uiso 0.5 1 d D . P D 2
C29A C 1.3961(19) 0.9448(10) 0.3851(7) 0.036(3) Uiso 0.5 1 d D . P D 2
H29A H 1.517183 0.926432 0.389046 0.043 Uiso 0.5 1 calc R U P D 2
C30A C 1.358(2) 1.0019(12) 0.3246(10) 0.044(2) Uiso 0.5 1 d D . P D 2
H30A H 1.453197 1.028184 0.289151 0.053 Uiso 0.5 1 calc R U P D 2
C31A C 1.1804(19) 1.0225(11) 0.3139(9) 0.044(2) Uiso 0.5 1 d D . P D 2
H31A H 1.156698 1.060218 0.269996 0.053 Uiso 0.5 1 calc R U P D 2
C32A C 1.039(2) 0.9888(10) 0.3662(8) 0.041(3) Uiso 0.5 1 d D . P D 2
H32A H 0.919174 1.002694 0.357846 0.049 Uiso 0.5 1 calc R U P D 2
C33A C 1.0725(17) 0.9342(9) 0.4315(7) 0.029(3) Uiso 0.5 1 d D . P D 2
N9A N 0.9276(16) 0.9044(8) 0.4837(6) 0.030(3) Uiso 0.5 1 d D . P D 2
C25A C 0.9668(16) 0.8544(9) 0.5448(7) 0.023(3) Uiso 0.5 1 d D . P D 2
C17A C 0.720(3) 0.6124(9) 0.5262(8) 0.027(3) Uiso 0.5 1 d D . P C 2
H17A H 0.707787 0.662233 0.545199 0.032 Uiso 0.5 1 calc R U P C 2
C16 C 0.782(3) 0.5382(8) 0.5681(7) 0.021(2) Uiso 0.5 1 d D . P C 2
N8A N 0.8040(18) 0.4674(7) 0.5424(6) 0.019(2) Uiso 0.5 1 d D . P C 2
C24A C 0.762(2) 0.4666(8) 0.4742(7) 0.019(3) Uiso 0.493(17) 1 d D . P C 2
C19A C 0.697(2) 0.5397(8) 0.4291(7) 0.021(3) Uiso 0.5 1 d D . P C 2
C18A C 0.678(3) 0.6136(9) 0.4573(8) 0.035(3) Uiso 0.5 1 d D . P C 2
H18A H 0.635923 0.664234 0.428648 0.042 Uiso 0.5 1 calc R U P C 2
C20A C 0.654(2) 0.5370(9) 0.3587(7) 0.031(3) Uiso 0.5 1 d D . P C 2
H20A H 0.611585 0.585999 0.328063 0.037 Uiso 0.5 1 calc R U P C 2
C21A C 0.676(2) 0.4637(9) 0.3360(8) 0.025(3) Uiso 0.5 1 d D . P C 2
H21A H 0.642316 0.461546 0.289688 0.029 Uiso 0.5 1 calc R U P C 2
C22A C 0.744(2) 0.3910(10) 0.3776(9) 0.030(4) Uiso 0.5 1 d D . P C 2
H22A H 0.762339 0.341111 0.358665 0.037 Uiso 0.5 1 calc R U P C 2
C23A C 0.787(2) 0.3919(9) 0.4470(8) 0.028(3) Uiso 0.5 1 d D . P C 2
H23A H 0.832354 0.342446 0.475993 0.034 Uiso 0.5 1 calc R U P C 2
O3 O 0.781(2) 0.7450(8) 0.3137(6) 0.116(5) Uani 0.75 1 d . . P . .
O2 O 0.7246(19) 0.8133(10) 0.4449(9) 0.073(5) Uani 0.5 1 d . . P . .
C37 C 0.759(4) 0.8148(18) 0.258(2) 0.214(18) Uani 0.75 1 d . . P . .
C36 C 0.541(3) 0.5604(16) 1.0385(15) 0.084(9) Uani 0.5 1 d . . P F 2
O4 O 1.1057(17) 0.6930(7) 0.3519(8) 0.153(5) 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 S1 2.574(2) . ?
Co1 O1 2.104(5) . ?
Co1 N4 2.155(6) . ?
Co1 N10 2.038(8) . ?
Co1 N11 2.059(7) . ?
Co1 N7 2.165(6) . ?
S1 P1 1.938(3) . ?
P1 N1 1.672(6) . ?
P1 N3 1.652(6) . ?
P1 N2 1.677(6) . ?
S2 C34 1.614(10) . ?
O1 C36 1.29(2) . ?
N1 N4 1.384(8) . ?
N1 C1 1.452(9) . ?
N3 N6 1.372(9) . ?
N3 C3 1.460(10) . ?
N4 C4 1.278(9) . ?
N6 C6 1.276(10) . ?
N2 N5 1.385(8) . ?
N2 C2 1.448(10) . ?
N5 C5 1.281(10) . ?
N10 C34 1.167(10) . ?
N11 C35 1.157(18) . ?
N11 C35A 1.257(19) . ?
C4 H4 0.9500 . ?
C4 C7 1.464(11) . ?
C6 H6A 0.9500 . ?
C6 H6B 0.9500 . ?
C6 C25 1.522(14) . ?
C6 C25A 1.464(14) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 H5A 0.9500 . ?
C5 H5B 0.9500 . ?
C5 C16A 1.446(14) . ?
C5 C16 1.526(13) . ?
N7 C7 1.323(9) . ?
N7 C15 1.373(8) . ?
C7 C8 1.401(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.358(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.402(10) . ?
C10 C11 1.421(10) . ?
C10 C15 1.420(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.347(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.372(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(10) . ?
N8 C16A 1.316(12) . ?
N8 C24 1.376(12) . ?
C16A C17 1.391(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.365(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.403(14) . ?
C19 C20 1.421(13) . ?
C19 C24 1.413(15) . ?
C20 H20 0.9500 . ?
C20 C21 1.344(15) . ?
C21 H21 0.9500 . ?
C21 C22 1.407(16) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.401(14) . ?
N9 C25 1.336(13) . ?
N9 C33 1.380(13) . ?
C25 C26 1.409(14) . ?
C26 H26 0.9500 . ?
C26 C27 1.363(14) . ?
C27 H27 0.9500 . ?
C27 C28 1.400(14) . ?
C28 C29 1.428(14) . ?
C28 C33 1.419(15) . ?
C29 H29 0.9500 . ?
C29 C30 1.339(15) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(17) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(15) . ?
C32 H32 0.9500 . ?
C32 C33 1.399(14) . ?
C35 S3 1.632(19) . ?
C35A S3A 1.659(19) . ?
S3A S3A 1.802(11) 2_567 ?
C26A H26A 0.9500 . ?
C26A C27A 1.362(14) . ?
C26A C25A 1.399(14) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.393(14) . ?
C28A C29A 1.428(14) . ?
C28A C33A 1.421(14) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.362(15) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.393(17) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.373(15) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.397(14) . ?
C33A N9A 1.375(13) . ?
N9A C25A 1.319(13) . ?
C17A H17A 0.9500 . ?
C17A C16 1.391(13) . ?
C17A C18A 1.374(13) . ?
C16 N8A 1.337(12) . ?
N8A C24A 1.369(12) . ?
C24A C19A 1.413(14) . ?
C24A C23A 1.409(14) . ?
C19A C18A 1.408(14) . ?
C19A C20A 1.418(13) . ?
C18A H18A 0.9500 . ?
C20A H20A 0.9500 . ?
C20A C21A 1.346(15) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.392(17) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.390(15) . ?
C23A H23A 0.9500 . ?
O3 C37 1.39(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
O1 Co1 S1 91.27(17) . . ?
O1 Co1 N4 84.0(2) . . ?
O1 Co1 N7 87.1(2) . . ?
N4 Co1 S1 84.15(17) . . ?
N4 Co1 N7 76.4(2) . . ?
N10 Co1 S1 92.30(18) . . ?
N10 Co1 O1 176.4(2) . . ?
N10 Co1 N4 97.1(3) . . ?
N10 Co1 N11 92.4(3) . . ?
N10 Co1 N7 89.7(2) . . ?
N11 Co1 S1 88.4(2) . . ?
N11 Co1 O1 87.0(3) . . ?
N11 Co1 N4 168.1(3) . . ?
N11 Co1 N7 110.8(3) . . ?
N7 Co1 S1 160.58(16) . . ?
P1 S1 Co1 94.13(9) . . ?
N1 P1 S1 112.5(2) . . ?
N1 P1 N2 100.9(3) . . ?
N3 P1 S1 113.0(2) . . ?
N3 P1 N1 107.7(3) . . ?
N3 P1 N2 107.1(3) . . ?
N2 P1 S1 114.7(2) . . ?
C36 O1 Co1 131.3(11) . . ?
N4 N1 P1 113.7(4) . . ?
N4 N1 C1 118.1(6) . . ?
C1 N1 P1 125.3(5) . . ?
N6 N3 P1 112.7(5) . . ?
N6 N3 C3 120.9(6) . . ?
C3 N3 P1 124.0(5) . . ?
N1 N4 Co1 123.5(4) . . ?
C4 N4 Co1 114.7(5) . . ?
C4 N4 N1 121.2(6) . . ?
C6 N6 N3 119.1(6) . . ?
N5 N2 P1 110.7(5) . . ?
N5 N2 C2 121.3(6) . . ?
C2 N2 P1 119.1(5) . . ?
C5 N5 N2 119.8(7) . . ?
C34 N10 Co1 168.9(6) . . ?
C35 N11 Co1 160.5(10) . . ?
C35A N11 Co1 141.4(9) . . ?
N10 C34 S2 178.5(8) . . ?
N4 C4 H4 121.1 . . ?
N4 C4 C7 117.8(7) . . ?
C7 C4 H4 121.1 . . ?
N6 C6 H6A 123.1 . . ?
N6 C6 H6B 116.2 . . ?
N6 C6 C25 113.9(8) . . ?
N6 C6 C25A 127.6(8) . . ?
C25 C6 H6A 123.1 . . ?
C25A C6 H6B 116.2 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N5 C5 H5A 117.2 . . ?
N5 C5 H5B 123.7 . . ?
N5 C5 C16A 125.6(9) . . ?
N5 C5 C16 112.7(8) . . ?
C16A C5 H5A 117.2 . . ?
C16 C5 H5B 123.7 . . ?
C7 N7 Co1 113.0(4) . . ?
C7 N7 C15 117.9(6) . . ?
C15 N7 Co1 129.0(5) . . ?
N7 C7 C4 117.4(6) . . ?
N7 C7 C8 123.7(7) . . ?
C8 C7 C4 118.8(7) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.1(7) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(7) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 C11 123.2(7) . . ?
C9 C10 C15 118.1(6) . . ?
C15 C10 C11 118.6(7) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(8) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.7(8) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.7(8) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(8) . . ?
C15 C14 H14 119.9 . . ?
N7 C15 C10 121.4(6) . . ?
N7 C15 C14 119.4(7) . . ?
C14 C15 C10 119.2(6) . . ?
C16A N8 C24 115.5(10) . . ?
N8 C16A C5 118.1(10) . . ?
N8 C16A C17 127.3(11) . . ?
C17 C16A C5 114.6(10) . . ?
C16A C17 H17 121.6 . . ?
C18 C17 C16A 116.8(12) . . ?
C18 C17 H17 121.6 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(12) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 121.4(12) . . ?
C18 C19 C24 118.2(10) . . ?
C24 C19 C20 120.3(11) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(13) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.1(13) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.3(13) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.7(13) . . ?
C24 C23 H23 120.1 . . ?
N8 C24 C19 122.1(10) . . ?
N8 C24 C23 119.4(11) . . ?
C23 C24 C19 118.5(10) . . ?
C25 N9 C33 118.5(11) . . ?
N9 C25 C6 112.1(10) . . ?
N9 C25 C26 121.5(11) . . ?
C26 C25 C6 126.3(10) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(12) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.1(12) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 C29 123.5(11) . . ?
C27 C28 C33 118.1(10) . . ?
C33 C28 C29 118.3(11) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.0(13) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.7(14) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.6(15) . . ?
C32 C31 H31 120.7 . . ?
C31 C32 H32 119.0 . . ?
C31 C32 C33 121.9(13) . . ?
C33 C32 H32 119.0 . . ?
N9 C33 C28 121.7(11) . . ?
N9 C33 C32 119.8(12) . . ?
C32 C33 C28 118.4(11) . . ?
N11 C35 S3 177.2(15) . . ?
N11 C35A S3A 176.7(13) . . ?
C35A S3A S3A 135.7(8) . 2_567 ?
C27A C26A H26A 121.4 . . ?
C27A C26A C25A 117.2(12) . . ?
C25A C26A H26A 121.4 . . ?
C26A C27A H27A 119.9 . . ?
C26A C27A C28A 120.3(13) . . ?
C28A C27A H27A 119.9 . . ?
C27A C28A C29A 123.1(12) . . ?
C27A C28A C33A 118.1(11) . . ?
C33A C28A C29A 118.8(11) . . ?
C28A C29A H29A 120.3 . . ?
C30A C29A C28A 119.5(13) . . ?
C30A C29A H29A 120.3 . . ?
C29A C30A H30A 119.5 . . ?
C29A C30A C31A 120.9(14) . . ?
C31A C30A H30A 119.5 . . ?
C30A C31A H31A 119.6 . . ?
C32A C31A C30A 120.8(14) . . ?
C32A C31A H31A 119.6 . . ?
C31A C32A H32A 119.9 . . ?
C31A C32A C33A 120.1(13) . . ?
C33A C32A H32A 119.9 . . ?
C32A C33A C28A 119.4(11) . . ?
N9A C33A C28A 122.2(11) . . ?
N9A C33A C32A 118.3(12) . . ?
C25A N9A C33A 115.7(11) . . ?
C26A C25A C6 116.8(10) . . ?
N9A C25A C6 116.5(10) . . ?
N9A C25A C26A 126.5(11) . . ?
C16 C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C18A C17A C16 120.0(13) . . ?
C17A C16 C5 124.7(10) . . ?
N8A C16 C5 113.8(9) . . ?
N8A C16 C17A 121.4(10) . . ?
C16 N8A C24A 119.8(10) . . ?
N8A C24A C19A 121.5(10) . . ?
N8A C24A C23A 119.6(12) . . ?
C23A C24A C19A 118.9(10) . . ?
C24A C19A C20A 120.2(11) . . ?
C18A C19A C24A 117.4(10) . . ?
C18A C19A C20A 122.4(12) . . ?
C17A C18A C19A 119.9(13) . . ?
C17A C18A H18A 120.1 . . ?
C19A C18A H18A 120.1 . . ?
C19A C20A H20A 120.6 . . ?
C21A C20A C19A 118.7(13) . . ?
C21A C20A H20A 120.6 . . ?
C20A C21A H21A 118.6 . . ?
C20A C21A C22A 122.7(13) . . ?
C22A C21A H21A 118.6 . . ?
C21A C22A H22A 120.2 . . ?
C23A C22A C21A 119.6(13) . . ?
C23A C22A H22A 120.2 . . ?
C24A C23A H23A 120.1 . . ?
C22A C23A C24A 119.7(13) . . ?
C22A C23A H23A 120.1 . . ?

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
Co1 N4 C4 C7 -8.2(9) . . . . ?
Co1 N7 C7 C4 1.4(9) . . . . ?
Co1 N7 C7 C8 -179.5(7) . . . . ?
Co1 N7 C15 C10 180.0(6) . . . . ?
Co1 N7 C15 C14 -2.1(11) . . . . ?
S1 P1 N1 N4 -39.6(5) . . . . ?
S1 P1 N1 C1 160.3(6) . . . . ?
S1 P1 N3 N6 176.6(4) . . . . ?
S1 P1 N3 C3 -20.9(7) . . . . ?
S1 P1 N2 N5 90.9(5) . . . . ?
S1 P1 N2 C2 -56.9(6) . . . . ?
P1 N1 N4 Co1 24.9(7) . . . . ?
P1 N1 N4 C4 -164.8(6) . . . . ?
P1 N3 N6 C6 163.2(6) . . . . ?
P1 N2 N5 C5 -158.0(6) . . . . ?
N1 P1 N3 N6 51.7(5) . . . . ?
N1 P1 N3 C3 -145.8(6) . . . . ?
N1 P1 N2 N5 -147.9(5) . . . . ?
N1 P1 N2 C2 64.3(6) . . . . ?
N1 N4 C4 C7 -179.3(6) . . . . ?
N3 P1 N1 N4 85.6(5) . . . . ?
N3 P1 N1 C1 -74.5(7) . . . . ?
N3 P1 N2 N5 -35.3(5) . . . . ?
N3 P1 N2 C2 176.9(5) . . . . ?
N3 N6 C6 C25 170.6(8) . . . . ?
N3 N6 C6 C25A -169.9(10) . . . . ?
N4 C4 C7 N7 4.6(11) . . . . ?
N4 C4 C7 C8 -174.5(7) . . . . ?
N6 C6 C25 N9 155.0(11) . . . . ?
N6 C6 C25 C26 -26.4(19) . . . . ?
N6 C6 C25A C26A -2(2) . . . . ?
N6 C6 C25A N9A -176.9(11) . . . . ?
N2 P1 N1 N4 -162.4(5) . . . . ?
N2 P1 N1 C1 37.5(7) . . . . ?
N2 P1 N3 N6 -56.2(5) . . . . ?
N2 P1 N3 C3 106.3(6) . . . . ?
N2 N5 C5 C16A 179.7(12) . . . . ?
N2 N5 C5 C16 -175.1(10) . . . . ?
N5 C5 C16A N8 -171.3(13) . . . . ?
N5 C5 C16A C17 10(2) . . . . ?
N5 C5 C16 C17A 5(2) . . . . ?
N5 C5 C16 N8A -173.2(13) . . . . ?
C4 C7 C8 C9 179.2(8) . . . . ?
C6 C25 C26 C27 179.2(14) . . . . ?
C1 N1 N4 Co1 -173.5(5) . . . . ?
C1 N1 N4 C4 -3.2(10) . . . . ?
C2 N2 N5 C5 -11.0(10) . . . . ?
C3 N3 N6 C6 0.1(10) . . . . ?
C5 C16A C17 C18 179.3(18) . . . . ?
C5 C16 N8A C24A 176.9(14) . . . . ?
N7 C7 C8 C9 0.1(13) . . . . ?
C7 N7 C15 C10 -0.3(11) . . . . ?
C7 N7 C15 C14 177.6(8) . . . . ?
C7 C8 C9 C10 -1.3(13) . . . . ?
C8 C9 C10 C11 -178.5(9) . . . . ?
C8 C9 C10 C15 1.6(12) . . . . ?
C9 C10 C11 C12 179.4(9) . . . . ?
C9 C10 C15 N7 -0.9(12) . . . . ?
C9 C10 C15 C14 -178.8(8) . . . . ?
C10 C11 C12 C13 0.8(17) . . . . ?
C11 C10 C15 N7 179.3(8) . . . . ?
C11 C10 C15 C14 1.4(13) . . . . ?
C11 C12 C13 C14 -1.5(18) . . . . ?
C12 C13 C14 C15 2.1(17) . . . . ?
C13 C14 C15 N7 -180.0(9) . . . . ?
C13 C14 C15 C10 -2.0(14) . . . . ?
C15 N7 C7 C4 -178.4(7) . . . . ?
C15 N7 C7 C8 0.7(12) . . . . ?
C15 C10 C11 C12 -0.8(14) . . . . ?
N8 C16A C17 C18 0(3) . . . . ?
C16A N8 C24 C19 0(2) . . . . ?
C16A N8 C24 C23 178.1(16) . . . . ?
C16A C17 C18 C19 0(3) . . . . ?
C17 C18 C19 C20 179.2(18) . . . . ?
C17 C18 C19 C24 0(3) . . . . ?
C18 C19 C20 C21 178.9(17) . . . . ?
C18 C19 C24 N8 0(2) . . . . ?
C18 C19 C24 C23 -178.4(16) . . . . ?
C19 C20 C21 C22 1(2) . . . . ?
C20 C19 C24 N8 -178.8(15) . . . . ?
C20 C19 C24 C23 3(2) . . . . ?
C20 C21 C22 C23 0(2) . . . . ?
C21 C22 C23 C24 0(2) . . . . ?
C22 C23 C24 N8 179.6(15) . . . . ?
C22 C23 C24 C19 -2(2) . . . . ?
C24 N8 C16A C5 -178.8(14) . . . . ?
C24 N8 C16A C17 0(3) . . . . ?
C24 C19 C20 C21 -2(2) . . . . ?
N9 C25 C26 C27 -2(3) . . . . ?
C25 N9 C33 C28 -2(2) . . . . ?
C25 N9 C33 C32 -179.8(16) . . . . ?
C25 C26 C27 C28 -2(3) . . . . ?
C26 C27 C28 C29 -178.8(16) . . . . ?
C26 C27 C28 C33 4(2) . . . . ?
C27 C28 C29 C30 -175.9(17) . . . . ?
C27 C28 C33 N9 -2(3) . . . . ?
C27 C28 C33 C32 175.4(16) . . . . ?
C28 C29 C30 C31 1(3) . . . . ?
C29 C28 C33 N9 -179.3(15) . . . . ?
C29 C28 C33 C32 -2(2) . . . . ?
C29 C30 C31 C32 -2(3) . . . . ?
C30 C31 C32 C33 1(3) . . . . ?
C31 C32 C33 N9 178.5(17) . . . . ?
C31 C32 C33 C28 1(3) . . . . ?
C33 N9 C25 C6 -176.9(13) . . . . ?
C33 N9 C25 C26 4(2) . . . . ?
C33 C28 C29 C30 1(3) . . . . ?
C26A C27A C28A C29A 180.0(16) . . . . ?
C26A C27A C28A C33A -1(2) . . . . ?
C27A C26A C25A C6 -178.0(14) . . . . ?
C27A C26A C25A N9A -3(3) . . . . ?
C27A C28A C29A C30A -174.1(17) . . . . ?
C27A C28A C33A C32A 178.3(16) . . . . ?
C27A C28A C33A N9A 0(2) . . . . ?
C28A C29A C30A C31A -7(3) . . . . ?
C28A C33A N9A C25A 0(2) . . . . ?
C29A C28A C33A C32A -3(2) . . . . ?
C29A C28A C33A N9A 178.7(15) . . . . ?
C29A C30A C31A C32A 3(3) . . . . ?
C30A C31A C32A C33A 1(3) . . . . ?
C31A C32A C33A C28A -1(2) . . . . ?
C31A C32A C33A N9A 177.5(16) . . . . ?
C32A C33A N9A C25A -178.7(15) . . . . ?
C33A C28A C29A C30A 7(2) . . . . ?
C33A N9A C25A C6 176.7(12) . . . . ?
C33A N9A C25A C26A 2(2) . . . . ?
C25A C26A C27A C28A 3(2) . . . . ?
C17A C16 N8A C24A -2(3) . . . . ?
C16 C17A C18A C19A 0(3) . . . . ?
C16 N8A C24A C19A 1(2) . . . . ?
C16 N8A C24A C23A 179.4(17) . . . . ?
N8A C24A C19A C18A 0(2) . . . . ?
N8A C24A C19A C20A 180.0(15) . . . . ?
N8A C24A C23A C22A -179.7(15) . . . . ?
C24A C19A C18A C17A 0(3) . . . . ?
C24A C19A C20A C21A 0(2) . . . . ?
C19A C24A C23A C22A -1(2) . . . . ?
C19A C20A C21A C22A -2(2) . . . . ?
C18A C17A C16 C5 -177.3(18) . . . . ?
C18A C17A C16 N8A 1(3) . . . . ?
C18A C19A C20A C21A -179.6(16) . . . . ?
C20A C19A C18A C17A 179.5(18) . . . . ?
C20A C21A C22A C23A 3(3) . . . . ?
C21A C22A C23A C24A -1(3) . . . . ?
C23A C24A C19A C18A -178.5(16) . . . . ?
C23A C24A C19A C20A 2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


####################################################################### 
# 
# 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_compound_2
_database_code_depnum_ccdc_archive 'CCDC 2334789'
loop_
_audit_author_name
_audit_author_address
'Maria Angeles Palacios Lopez'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2024-02-23 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_compound_2          
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1E      .     Please Check
RESPONSE: There are no potential aceptor atoms in the environment of this water molecule, hence this H-atom is not forming any H-bond
;
# Added during the CSD deposition process: Friday 23 February 2024 08:26 AM
# end Validation Reply Form

_audit_creation_date             2024-02-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H30 Cl2 Co N9 P S, 2(C2 H3 N), H2 O'
_chemical_formula_sum            'C37 H38 Cl2 Co N11 O P S'
_chemical_formula_weight         845.64
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   27.738(3)
_cell_length_b                   13.8757(12)
_cell_length_c                   21.707(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.717(3)
_cell_angle_gamma                90
_cell_volume                     7814.4(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.373
_cell_measurement_theta_min      2.652
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.798
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.7783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0811 before and 0.0510 after correction.
The Ratio of minimum to maximum transmission is 0.9028.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3496
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.148
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            36167
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.398
_diffrn_reflns_theta_min         2.384
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'four-circle diffratometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8670
_reflns_number_total             9748
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         9748
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.202
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0003P)²+43.6193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1195
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H1E-H34C \\sim H1E-H34B
 with sigma of 0.02
3.a Free rotating group:
 O1(H1D,H1E)
3.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C18(H18), C24(H24), C9(H9), C5(H5), C12(H12), C14(H14), C15(H15),
 C4(H4), C20(H20), C32(H32), C6(H6), C19(H19), C28(H28), C10(H10), C33(H33),
 C21(H21), C27(H27), C29(H29), C11(H11), C30(H30)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C2(H2A,H2B,H2C), C36(H36A,H36B,H36C),
 C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.16812(2) 0.42322(3) 0.17511(2) 0.01373(9) Uani 1 1 d . . . . .
Cl2 Cl 0.23559(3) 0.44433(5) 0.28320(3) 0.02054(14) Uani 1 1 d . . . . .
P1 P 0.09851(3) 0.24062(5) 0.22227(3) 0.01394(13) Uani 1 1 d . . . . .
Cl1 Cl 0.10725(3) 0.43330(5) 0.06391(3) 0.02227(14) Uani 1 1 d . . . . .
S1 S 0.07048(3) 0.14428(5) 0.26372(4) 0.02041(14) Uani 1 1 d . . . . .
N8 N 0.15417(9) 0.57300(16) 0.18230(11) 0.0162(4) Uani 1 1 d . . . . .
N5 N 0.11501(8) 0.42763(16) 0.22857(11) 0.0145(4) Uani 1 1 d . . . . .
N2 N 0.10022(9) 0.34951(16) 0.25757(11) 0.0173(4) Uani 1 1 d . . . . .
N7 N 0.22600(9) 0.39129(17) 0.13374(11) 0.0169(4) Uani 1 1 d . . . . .
C23 C 0.17311(12) 0.7414(2) 0.17536(15) 0.0231(6) Uani 1 1 d . . . . .
H23 H 0.190579 0.789735 0.160311 0.028 Uiso 1 1 calc R U . . .
N3 N 0.06650(9) 0.26567(16) 0.14284(11) 0.0162(4) Uani 1 1 d . . . . .
N4 N 0.17863(8) 0.26852(16) 0.18696(11) 0.0149(4) Uani 1 1 d . . . . .
N1 N 0.15774(8) 0.21224(16) 0.22372(11) 0.0154(4) Uani 1 1 d . . . . .
C18 C 0.08631(12) 0.7169(2) 0.27238(15) 0.0226(6) Uani 1 1 d . . . . .
H18 H 0.067085 0.668666 0.284570 0.027 Uiso 1 1 calc R U . . .
C1 C 0.18319(11) 0.1214(2) 0.25082(15) 0.0225(6) Uani 1 1 d . . . . .
H1A H 0.167384 0.094229 0.280808 0.034 Uiso 1 1 calc R U . . .
H1B H 0.219889 0.133248 0.274963 0.034 Uiso 1 1 calc R U . . .
H1C H 0.179351 0.075965 0.214841 0.034 Uiso 1 1 calc R U . . .
N6 N 0.07240(9) 0.19356(16) 0.10181(11) 0.0169(4) Uani 1 1 d . . . . .
C8 C 0.27466(10) 0.2624(2) 0.10658(13) 0.0181(5) Uani 1 1 d . . . . .
C24 C 0.17562(11) 0.6459(2) 0.15892(14) 0.0202(5) Uani 1 1 d . . . . .
H24 H 0.193215 0.630385 0.129800 0.024 Uiso 1 1 calc R U . . .
C9 C 0.28887(11) 0.1643(2) 0.10746(15) 0.0226(6) Uani 1 1 d . . . . .
H9 H 0.275458 0.118172 0.129501 0.027 Uiso 1 1 calc R U . . .
C26 C 0.07579(11) 0.0402(2) 0.00221(13) 0.0192(5) Uani 1 1 d . . . . .
C5 C 0.10578(10) 0.51325(18) 0.24490(13) 0.0162(5) Uani 1 1 d . . . . .
H5 H 0.086529 0.522967 0.272903 0.019 Uiso 1 1 calc R U . . .
C12 C 0.32986(12) 0.2979(3) 0.04217(15) 0.0266(6) Uani 1 1 d . . . . .
H12 H 0.343974 0.342876 0.020174 0.032 Uiso 1 1 calc R U . . .
C16 C 0.12601(10) 0.59484(18) 0.21880(13) 0.0153(5) Uani 1 1 d . . . . .
N9 N -0.00255(10) 0.1259(2) -0.06026(13) 0.0282(6) Uani 1 1 d . . . . .
C7 C 0.23967(10) 0.29852(19) 0.13608(13) 0.0160(5) Uani 1 1 d . . . . .
C14 C 0.28174(12) 0.4281(2) 0.07347(15) 0.0246(6) Uani 1 1 d . . . . .
H14 H 0.296057 0.475221 0.053211 0.030 Uiso 1 1 calc R U . . .
C25 C 0.03820(11) 0.1142(2) -0.00537(13) 0.0204(5) Uani 1 1 d . . . . .
C31 C 0.06778(12) -0.0231(2) -0.05226(14) 0.0240(6) Uani 1 1 d . . . . .
C15 C 0.24722(11) 0.4546(2) 0.10281(14) 0.0221(6) Uani 1 1 d . . . . .
H15 H 0.237696 0.520535 0.101405 0.026 Uiso 1 1 calc R U . . .
C4 C 0.21592(10) 0.23494(19) 0.17100(13) 0.0159(5) Uani 1 1 d . . . . .
H4 H 0.227674 0.170633 0.181617 0.019 Uiso 1 1 calc R U . . .
C17 C 0.11767(10) 0.69163(19) 0.23558(13) 0.0172(5) Uani 1 1 d . . . . .
C20 C 0.11178(12) 0.8836(2) 0.27264(15) 0.0267(6) Uani 1 1 d . . . . .
H20 H 0.110344 0.948062 0.286668 0.032 Uiso 1 1 calc R U . . .
C32 C 0.02410(13) -0.0093(2) -0.10955(15) 0.0294(7) Uani 1 1 d . . . . .
H32 H 0.017959 -0.050278 -0.146610 0.035 Uiso 1 1 calc R U . . .
C6 C 0.03779(11) 0.1864(2) 0.04446(14) 0.0207(5) Uani 1 1 d . . . . .
H6 H 0.009846 0.230568 0.033097 0.025 Uiso 1 1 calc R U . . .
C19 C 0.08368(13) 0.8110(2) 0.29040(16) 0.0266(6) Uani 1 1 d . . . . .
H19 H 0.062661 0.827300 0.315172 0.032 Uiso 1 1 calc R U . . .
C13 C 0.29576(11) 0.3302(2) 0.07368(13) 0.0200(5) Uani 1 1 d . . . . .
C22 C 0.14412(11) 0.76591(19) 0.21494(14) 0.0192(5) Uani 1 1 d . . . . .
C28 C 0.15384(13) -0.0465(2) 0.06256(16) 0.0306(7) Uani 1 1 d . . . . .
H28 H 0.183328 -0.054695 0.101297 0.037 Uiso 1 1 calc R U . . .
C10 C 0.32202(12) 0.1354(2) 0.07651(15) 0.0272(6) Uani 1 1 d . . . . .
H10 H 0.331265 0.069320 0.077509 0.033 Uiso 1 1 calc R U . . .
C33 C -0.00923(13) 0.0636(3) -0.11111(15) 0.0317(7) Uani 1 1 d . . . . .
H33 H -0.038777 0.071399 -0.149829 0.038 Uiso 1 1 calc R U . . .
C21 C 0.14100(12) 0.8622(2) 0.23549(15) 0.0244(6) Uani 1 1 d . . . . .
H21 H 0.159385 0.911941 0.223262 0.029 Uiso 1 1 calc R U . . .
C3 C 0.01863(11) 0.3221(2) 0.12368(15) 0.0228(6) Uani 1 1 d . . . . .
H3A H -0.010813 0.278431 0.114944 0.034 Uiso 1 1 calc R U . . .
H3B H 0.014879 0.359242 0.083849 0.034 Uiso 1 1 calc R U . . .
H3C H 0.019896 0.366225 0.159463 0.034 Uiso 1 1 calc R U . . .
C27 C 0.11988(12) 0.0266(2) 0.05951(14) 0.0236(6) Uani 1 1 d . . . . .
H27 H 0.125967 0.068419 0.096137 0.028 Uiso 1 1 calc R U . . .
C2 C 0.07819(17) 0.3675(2) 0.30841(19) 0.0392(9) Uani 1 1 d . . . . .
H2A H 0.045192 0.401149 0.288983 0.059 Uiso 1 1 calc R U . . .
H2B H 0.101939 0.407422 0.343255 0.059 Uiso 1 1 calc R U . . .
H2C H 0.072646 0.306026 0.327111 0.059 Uiso 1 1 calc R U . . .
C29 C 0.14555(14) -0.1099(3) 0.00867(17) 0.0353(8) Uani 1 1 d . . . . .
H29 H 0.169250 -0.160714 0.011665 0.042 Uiso 1 1 calc R U . . .
C11 C 0.34248(12) 0.2021(3) 0.04340(15) 0.0289(7) Uani 1 1 d . . . . .
H11 H 0.365022 0.180751 0.021914 0.035 Uiso 1 1 calc R U . . .
C30 C 0.10385(14) -0.0985(3) -0.04723(17) 0.0336(7) Uani 1 1 d . . . . .
H30 H 0.098691 -0.141016 -0.083290 0.040 Uiso 1 1 calc R U . . .
N11 N -0.02460(15) 0.5590(2) 0.16112(19) 0.0477(9) Uani 1 1 d . . . . .
C36 C 0.01316(14) 0.6178(3) 0.07462(16) 0.0331(7) Uani 1 1 d . . . . .
H36A H -0.013710 0.617120 0.030751 0.050 Uiso 1 1 calc R U . . .
H36B H 0.041290 0.574736 0.075103 0.050 Uiso 1 1 calc R U . . .
H36C H 0.026471 0.683504 0.085359 0.050 Uiso 1 1 calc R U . . .
C35 C 0.22231(15) 0.2742(3) 0.41816(19) 0.0388(8) Uani 1 1 d . . . . .
C37 C -0.00835(13) 0.5854(2) 0.12288(17) 0.0284(7) Uani 1 1 d . . . . .
N10 N 0.23421(18) 0.1983(3) 0.4135(2) 0.0613(11) Uani 1 1 d . . . . .
C34 C 0.20826(18) 0.3730(3) 0.4274(2) 0.0492(10) Uani 1 1 d . . . . .
H34A H 0.198098 0.407464 0.385252 0.074 Uiso 1 1 calc R U . . .
H34B H 0.237866 0.405539 0.459574 0.074 Uiso 1 1 calc DR U . . .
H34C H 0.179392 0.372532 0.443407 0.074 Uiso 1 1 calc DR U . . .
O1 O 0.10534(19) 0.6319(4) -0.0176(2) 0.0877(13) Uani 1 1 d G . . . .
H1D H 0.105829 0.571133 -0.007524 0.132 Uiso 1 1 d G U . . .
H1E H 0.112428 0.666541 0.017898 0.132 Uiso 1 1 d DG 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 Cl2 2.4468(8) . ?
Co1 Cl1 2.4111(8) . ?
Co1 N8 2.130(2) . ?
Co1 N5 2.175(2) . ?
Co1 N7 2.145(2) . ?
Co1 N4 2.169(2) . ?
P1 S1 1.9224(9) . ?
P1 N2 1.687(2) . ?
P1 N3 1.673(2) . ?
P1 N1 1.679(2) . ?
N8 C24 1.360(3) . ?
N8 C16 1.330(3) . ?
N5 N2 1.387(3) . ?
N5 C5 1.291(3) . ?
N2 C2 1.460(4) . ?
N7 C7 1.338(3) . ?
N7 C15 1.359(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(4) . ?
C23 C22 1.410(4) . ?
N3 N6 1.387(3) . ?
N3 C3 1.469(3) . ?
N4 N1 1.382(3) . ?
N4 C4 1.289(3) . ?
N1 C1 1.462(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.418(4) . ?
C18 C19 1.372(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N6 C6 1.279(4) . ?
C8 C9 1.416(4) . ?
C8 C7 1.429(4) . ?
C8 C13 1.425(4) . ?
C24 H24 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.377(4) . ?
C26 C25 1.430(4) . ?
C26 C31 1.426(4) . ?
C26 C27 1.415(4) . ?
C5 H5 0.9500 . ?
C5 C16 1.464(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.421(4) . ?
C12 C11 1.373(5) . ?
C16 C17 1.432(4) . ?
N9 C25 1.331(4) . ?
N9 C33 1.362(4) . ?
C7 C4 1.463(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(4) . ?
C14 C13 1.413(4) . ?
C25 C6 1.477(4) . ?
C31 C32 1.409(4) . ?
C31 C30 1.424(5) . ?
C15 H15 0.9500 . ?
C4 H4 0.9500 . ?
C17 C22 1.426(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.409(5) . ?
C20 C21 1.363(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.363(5) . ?
C6 H6 0.9500 . ?
C19 H19 0.9500 . ?
C22 C21 1.421(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.369(4) . ?
C28 C29 1.416(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.408(5) . ?
C33 H33 0.9500 . ?
C21 H21 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C27 H27 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.357(5) . ?
C11 H11 0.9500 . ?
C30 H30 0.9500 . ?
N11 C37 1.136(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C37 1.448(4) . ?
C35 N10 1.119(5) . ?
C35 C34 1.459(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O1 H1D 0.8701 . ?
O1 H1E 0.8704 . ?

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
Cl1 Co1 Cl2 168.60(3) . . ?
N8 Co1 Cl2 84.84(6) . . ?
N8 Co1 Cl1 86.32(6) . . ?
N8 Co1 N5 76.03(8) . . ?
N8 Co1 N7 114.49(9) . . ?
N8 Co1 N4 167.73(9) . . ?
N5 Co1 Cl2 85.28(6) . . ?
N5 Co1 Cl1 99.55(6) . . ?
N7 Co1 Cl2 89.67(6) . . ?
N7 Co1 Cl1 87.46(6) . . ?
N7 Co1 N5 167.92(9) . . ?
N7 Co1 N4 75.89(9) . . ?
N4 Co1 Cl2 88.83(6) . . ?
N4 Co1 Cl1 101.14(6) . . ?
N4 Co1 N5 93.01(8) . . ?
N2 P1 S1 111.17(8) . . ?
N3 P1 S1 118.15(9) . . ?
N3 P1 N2 101.63(12) . . ?
N3 P1 N1 103.12(11) . . ?
N1 P1 S1 112.53(8) . . ?
N1 P1 N2 109.36(11) . . ?
C24 N8 Co1 125.73(19) . . ?
C16 N8 Co1 115.23(18) . . ?
C16 N8 C24 118.7(2) . . ?
N2 N5 Co1 125.83(16) . . ?
C5 N5 Co1 114.20(18) . . ?
C5 N5 N2 118.4(2) . . ?
N5 N2 P1 117.33(17) . . ?
N5 N2 C2 118.7(2) . . ?
C2 N2 P1 123.0(2) . . ?
C7 N7 Co1 115.27(18) . . ?
C7 N7 C15 118.3(2) . . ?
C15 N7 Co1 126.31(19) . . ?
C24 C23 H23 120.6 . . ?
C24 C23 C22 118.7(3) . . ?
C22 C23 H23 120.6 . . ?
N6 N3 P1 111.83(17) . . ?
N6 N3 C3 120.2(2) . . ?
C3 N3 P1 119.96(18) . . ?
N1 N4 Co1 124.16(16) . . ?
C4 N4 Co1 114.38(18) . . ?
C4 N4 N1 119.4(2) . . ?
N4 N1 P1 117.65(17) . . ?
N4 N1 C1 118.5(2) . . ?
C1 N1 P1 122.66(18) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.1(3) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C6 N6 N3 117.6(2) . . ?
C9 C8 C7 124.1(3) . . ?
C9 C8 C13 118.6(3) . . ?
C13 C8 C7 117.3(3) . . ?
N8 C24 C23 123.3(3) . . ?
N8 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.9 . . ?
C31 C26 C25 117.0(3) . . ?
C27 C26 C25 124.4(3) . . ?
C27 C26 C31 118.6(3) . . ?
N5 C5 H5 121.1 . . ?
N5 C5 C16 117.7(2) . . ?
C16 C5 H5 121.1 . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.3(3) . . ?
N8 C16 C5 116.2(2) . . ?
N8 C16 C17 123.2(2) . . ?
C17 C16 C5 120.6(2) . . ?
C25 N9 C33 118.5(3) . . ?
N7 C7 C8 123.2(3) . . ?
N7 C7 C4 115.2(2) . . ?
C8 C7 C4 121.5(2) . . ?
C15 C14 H14 120.3 . . ?
C15 C14 C13 119.5(3) . . ?
C13 C14 H14 120.3 . . ?
C26 C25 C6 126.6(2) . . ?
N9 C25 C26 123.0(3) . . ?
N9 C25 C6 110.4(3) . . ?
C32 C31 C26 118.7(3) . . ?
C32 C31 C30 121.9(3) . . ?
C30 C31 C26 119.3(3) . . ?
N7 C15 C14 123.4(3) . . ?
N7 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
N4 C4 C7 118.2(2) . . ?
N4 C4 H4 120.9 . . ?
C7 C4 H4 120.9 . . ?
C18 C17 C16 124.2(3) . . ?
C18 C17 C22 119.0(2) . . ?
C22 C17 C16 116.8(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C21 C20 C19 120.5(3) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.1(3) . . ?
C33 C32 H32 120.4 . . ?
N6 C6 C25 124.6(3) . . ?
N6 C6 H6 117.7 . . ?
C25 C6 H6 117.7 . . ?
C18 C19 C20 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C12 C13 C8 119.7(3) . . ?
C14 C13 C8 118.3(3) . . ?
C14 C13 C12 122.0(3) . . ?
C23 C22 C17 119.0(2) . . ?
C23 C22 C21 121.9(3) . . ?
C21 C22 C17 119.1(3) . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.8(3) . . ?
C29 C28 H28 119.6 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.1(3) . . ?
C11 C10 H10 119.4 . . ?
N9 C33 C32 123.7(3) . . ?
N9 C33 H33 118.2 . . ?
C32 C33 H33 118.2 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 H27 119.8 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C31 C30 H30 119.7 . . ?
C29 C30 C31 120.5(3) . . ?
C29 C30 H30 119.7 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
N10 C35 C34 177.4(5) . . ?
N11 C37 C36 178.9(4) . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H1D O1 H1E 109.5 . . ?

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
Co1 N8 C24 C23 -167.4(2) . . . . ?
Co1 N8 C16 C5 -4.0(3) . . . . ?
Co1 N8 C16 C17 172.5(2) . . . . ?
Co1 N5 N2 P1 -30.5(3) . . . . ?
Co1 N5 N2 C2 160.6(2) . . . . ?
Co1 N5 C5 C16 7.7(3) . . . . ?
Co1 N7 C7 C8 175.1(2) . . . . ?
Co1 N7 C7 C4 -4.5(3) . . . . ?
Co1 N7 C15 C14 -175.5(2) . . . . ?
Co1 N4 N1 P1 37.1(3) . . . . ?
Co1 N4 N1 C1 -154.77(19) . . . . ?
Co1 N4 C4 C7 -11.3(3) . . . . ?
P1 N3 N6 C6 156.9(2) . . . . ?
S1 P1 N2 N5 -174.04(16) . . . . ?
S1 P1 N2 C2 -5.7(3) . . . . ?
S1 P1 N3 N6 -74.59(18) . . . . ?
S1 P1 N3 C3 74.3(2) . . . . ?
S1 P1 N1 N4 170.52(16) . . . . ?
S1 P1 N1 C1 2.9(2) . . . . ?
N8 C16 C17 C18 177.6(3) . . . . ?
N8 C16 C17 C22 -4.1(4) . . . . ?
N5 C5 C16 N8 -2.6(4) . . . . ?
N5 C5 C16 C17 -179.3(2) . . . . ?
N2 P1 N3 N6 163.51(17) . . . . ?
N2 P1 N3 C3 -47.6(2) . . . . ?
N2 P1 N1 N4 -65.4(2) . . . . ?
N2 P1 N1 C1 127.0(2) . . . . ?
N2 N5 C5 C16 174.2(2) . . . . ?
N7 C7 C4 N4 10.8(4) . . . . ?
C23 C22 C21 C20 178.7(3) . . . . ?
N3 P1 N2 N5 -47.4(2) . . . . ?
N3 P1 N2 C2 120.9(3) . . . . ?
N3 P1 N1 N4 42.1(2) . . . . ?
N3 P1 N1 C1 -125.5(2) . . . . ?
N3 N6 C6 C25 179.7(2) . . . . ?
N1 P1 N2 N5 61.1(2) . . . . ?
N1 P1 N2 C2 -130.5(3) . . . . ?
N1 P1 N3 N6 50.22(19) . . . . ?
N1 P1 N3 C3 -160.9(2) . . . . ?
N1 N4 C4 C7 -175.8(2) . . . . ?
C18 C17 C22 C23 -176.7(3) . . . . ?
C18 C17 C22 C21 4.1(4) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C8 C7 C4 N4 -168.8(2) . . . . ?
C24 N8 C16 C5 -177.5(2) . . . . ?
C24 N8 C16 C17 -0.9(4) . . . . ?
C24 C23 C22 C17 -1.1(4) . . . . ?
C24 C23 C22 C21 178.1(3) . . . . ?
C9 C8 C7 N7 -178.8(3) . . . . ?
C9 C8 C7 C4 0.8(4) . . . . ?
C9 C8 C13 C12 0.6(4) . . . . ?
C9 C8 C13 C14 -179.5(3) . . . . ?
C9 C10 C11 C12 0.7(5) . . . . ?
C26 C25 C6 N6 1.5(5) . . . . ?
C26 C31 C32 C33 -0.3(5) . . . . ?
C26 C31 C30 C29 -0.2(5) . . . . ?
C5 N5 N2 P1 164.8(2) . . . . ?
C5 N5 N2 C2 -4.1(4) . . . . ?
C5 C16 C17 C18 -6.0(4) . . . . ?
C5 C16 C17 C22 172.3(2) . . . . ?
C16 N8 C24 C23 5.3(4) . . . . ?
C16 C17 C22 C23 5.0(4) . . . . ?
C16 C17 C22 C21 -174.2(3) . . . . ?
N9 C25 C6 N6 -179.1(3) . . . . ?
C7 N7 C15 C14 0.4(4) . . . . ?
C7 C8 C9 C10 178.6(3) . . . . ?
C7 C8 C13 C12 -178.6(3) . . . . ?
C7 C8 C13 C14 1.3(4) . . . . ?
C25 C26 C31 C32 0.2(4) . . . . ?
C25 C26 C31 C30 -179.6(3) . . . . ?
C25 C26 C27 C28 179.8(3) . . . . ?
C25 N9 C33 C32 -1.4(5) . . . . ?
C31 C26 C25 N9 -0.6(4) . . . . ?
C31 C26 C25 C6 178.6(3) . . . . ?
C31 C26 C27 C28 -0.5(5) . . . . ?
C31 C32 C33 N9 0.9(5) . . . . ?
C15 N7 C7 C8 -1.3(4) . . . . ?
C15 N7 C7 C4 179.1(2) . . . . ?
C15 C14 C13 C8 -2.1(4) . . . . ?
C15 C14 C13 C12 177.8(3) . . . . ?
C4 N4 N1 P1 -160.0(2) . . . . ?
C4 N4 N1 C1 8.1(4) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
C17 C22 C21 C20 -2.1(4) . . . . ?
C32 C31 C30 C29 -180.0(3) . . . . ?
C19 C18 C17 C16 175.0(3) . . . . ?
C19 C18 C17 C22 -3.2(4) . . . . ?
C19 C20 C21 C22 -0.9(5) . . . . ?
C13 C8 C9 C10 -0.6(4) . . . . ?
C13 C8 C7 N7 0.4(4) . . . . ?
C13 C8 C7 C4 -180.0(2) . . . . ?
C13 C12 C11 C10 -0.6(5) . . . . ?
C13 C14 C15 N7 1.3(5) . . . . ?
C22 C23 C24 N8 -4.3(4) . . . . ?
C28 C29 C30 C31 -0.5(6) . . . . ?
C33 N9 C25 C26 1.2(5) . . . . ?
C33 N9 C25 C6 -178.2(3) . . . . ?
C21 C20 C19 C18 1.9(5) . . . . ?
C3 N3 N6 C6 8.1(4) . . . . ?
C27 C26 C25 N9 179.1(3) . . . . ?
C27 C26 C25 C6 -1.6(5) . . . . ?
C27 C26 C31 C32 -179.6(3) . . . . ?
C27 C26 C31 C30 0.6(4) . . . . ?
C27 C28 C29 C30 0.7(6) . . . . ?
C29 C28 C27 C26 -0.2(5) . . . . ?
C11 C12 C13 C8 0.0(4) . . . . ?
C11 C12 C13 C14 -179.9(3) . . . . ?
C30 C31 C32 C33 179.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_compound_4
_database_code_depnum_ccdc_archive 'CCDC 2334790'
loop_
_audit_author_name
_audit_author_address
'Maria Angeles Palacios Lopez'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2024-04-08 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;
_audit_creation_date             2024-04-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H30 Co N9 P S, 2(Cl O4), 2(C H4 O)'
_chemical_formula_sum            'C35 H38 Cl2 Co N9 O10 P S'
_chemical_formula_weight         937.60
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   15.7990(7)
_cell_length_b                   15.1731(6)
_cell_length_c                   17.5313(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.7780(10)
_cell_angle_gamma                90
_cell_volume                     4063.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.201
_cell_measurement_theta_min      2.403
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8722
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0863 before and 0.0576 after correction.
The Ratio of minimum to maximum transmission is 0.8722.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.061
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45118
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_min         2.403
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'four-circle diffractomenter'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7233
_reflns_number_total             10053
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.343
_refine_diff_density_min         -1.298
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         10053
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0819
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0908P)²+21.3891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1981
_refine_ls_wR_factor_ref         0.2237
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 Cl1-O1 = Cl1-O2 = Cl1-O3 = Cl1-O4
 1.44 with sigma of 0.01
 Cl1A-O1A = Cl1A-O2A = Cl1A-O3A = Cl1A-O4A
 1.44 with sigma of 0.01
 O1-O2 = O1-O3 = O1-O4 = O2-O3 = O2-O4 = O3-O4
 2.35 with sigma of 0.01
 O1A-O2A = O1A-O3A = O1A-O4A = O2A-O3A = O2A-O4A = O3A-O4A
 2.35 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O1 \\sim O2 \\sim O3 \\sim O4 \\sim O1A \\sim O2A \\sim O3A \\sim O4A: within
2.6A with sigma of 0.04 and sigma for terminal atoms of 0.04 within 2.6A
4. Others
 Fixed Sof: O3(0.7) O4(0.7) Cl1(0.7) Cl1A(0.3) O2(0.7) O1(0.7) O4A(0.3)
 O2A(0.3) O1A(0.3) O3A(0.3)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C23(H23), C9(H9), C24(H24), C14(H14), C15(H15), C18(H18),
 C21(H21), C33(H33), C10(H10), C12(H12), C27(H27), C19(H19), C11(H11), C6(H6),
 C20(H20), C30(H30), C29(H29), C32(H32), C28(H28)
5.b Idealised Me refined as rotating group:
 C00X(H00A,H00B,H00C), C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C35(H35A,H35B,H35C),
 C34(H34A,H34B,H34C)
5.c Idealised tetrahedral OH refined as rotating group:
 O10(H10A), O9(H9A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.73209(4) 0.76437(4) 0.53850(3) 0.02390(16) Uani 1 1 d . . . . .
P1 P 0.89582(8) 0.79808(8) 0.69536(6) 0.0257(3) Uani 1 1 d . . . . .
S1 S 0.99100(8) 0.81602(9) 0.78562(7) 0.0336(3) Uani 1 1 d . . . . .
Cl2 Cl 1.07604(11) 0.82102(14) 0.51629(11) 0.0618(5) Uani 1 1 d . . . . .
N4 N 0.8393(2) 0.8528(2) 0.5520(2) 0.0236(7) Uani 1 1 d . . . . .
N8 N 0.6117(2) 0.8355(3) 0.5183(2) 0.0260(8) Uani 1 1 d . . . . .
N7 N 0.7466(2) 0.7858(2) 0.4220(2) 0.0236(7) Uani 1 1 d . . . . .
N5 N 0.7287(3) 0.8121(2) 0.6514(2) 0.0259(8) Uani 1 1 d . . . . .
N2 N 0.7969(3) 0.7983(3) 0.7156(2) 0.0286(8) Uani 1 1 d . . . . .
N1 N 0.8889(3) 0.8760(3) 0.6252(2) 0.0275(8) Uani 1 1 d . . . . .
N6 N 0.8258(3) 0.6736(3) 0.5992(2) 0.0293(8) Uani 1 1 d . . . . .
N3 N 0.9024(3) 0.7016(3) 0.6492(2) 0.0321(9) Uani 1 1 d . . . . .
N9 N 0.6713(3) 0.6405(3) 0.5087(2) 0.0326(9) Uani 1 1 d . . . . .
C16 C 0.5873(3) 0.8530(3) 0.5837(3) 0.0264(9) Uani 1 1 d . . . . .
C7 C 0.7909(3) 0.8595(3) 0.4154(2) 0.0221(8) Uani 1 1 d . . . . .
C17 C 0.5022(3) 0.8866(3) 0.5824(3) 0.0287(9) Uani 1 1 d . . . . .
C8 C 0.7920(3) 0.8961(3) 0.3413(2) 0.0241(9) Uani 1 1 d . . . . .
C13 C 0.7460(3) 0.8500(3) 0.2720(3) 0.0298(10) Uani 1 1 d . . . . .
C5 C 0.6533(3) 0.8363(3) 0.6584(3) 0.0283(9) Uani 1 1 d . . . . .
H5 H 0.640841 0.842931 0.708287 0.034 Uiso 1 1 calc R U . . .
C22 C 0.4427(3) 0.8992(3) 0.5072(3) 0.0292(10) Uani 1 1 d . . . . .
C4 C 0.8411(3) 0.8975(3) 0.4900(2) 0.0234(8) Uani 1 1 d . . . . .
H4 H 0.872729 0.951113 0.492402 0.028 Uiso 1 1 calc R U . . .
C23 C 0.4726(3) 0.8830(3) 0.4393(3) 0.0301(10) Uani 1 1 d . . . . .
H23 H 0.434827 0.893067 0.388447 0.036 Uiso 1 1 calc R U . . .
C9 C 0.8343(3) 0.9764(3) 0.3327(3) 0.0301(10) Uani 1 1 d . . . . .
H9 H 0.866293 1.007032 0.378214 0.036 Uiso 1 1 calc R U . . .
C24 C 0.5555(3) 0.8531(3) 0.4464(3) 0.0284(9) Uani 1 1 d . . . . .
H24 H 0.575083 0.844198 0.400067 0.034 Uiso 1 1 calc R U . . .
C14 C 0.7056(3) 0.7696(4) 0.2817(3) 0.0325(10) Uani 1 1 d . . . . .
H14 H 0.678268 0.735164 0.236882 0.039 Uiso 1 1 calc R U . . .
C15 C 0.7057(3) 0.7412(3) 0.3554(3) 0.0293(9) Uani 1 1 d . . . . .
H15 H 0.676023 0.687935 0.360637 0.035 Uiso 1 1 calc R U . . .
C18 C 0.4738(4) 0.9047(3) 0.6509(3) 0.0367(11) Uani 1 1 d . . . . .
H18 H 0.513481 0.898987 0.701421 0.044 Uiso 1 1 calc R U . . .
C21 C 0.3552(4) 0.9259(3) 0.5026(3) 0.0381(11) Uani 1 1 d . . . . .
H21 H 0.314984 0.934540 0.452696 0.046 Uiso 1 1 calc R U . . .
C25 C 0.7247(4) 0.5722(3) 0.5289(3) 0.0321(10) Uani 1 1 d . . . . .
C00X C 0.7838(4) 0.7985(4) 0.7953(3) 0.0381(12) Uani 1 1 d . . . . .
H00A H 0.838222 0.781045 0.833233 0.057 Uiso 1 1 calc R U . . .
H00B H 0.737259 0.756684 0.797845 0.057 Uiso 1 1 calc R U . . .
H00C H 0.767005 0.857736 0.808135 0.057 Uiso 1 1 calc R U . . .
C33 C 0.5867(4) 0.6276(4) 0.4679(3) 0.0366(12) Uani 1 1 d . . . . .
H33 H 0.548705 0.677030 0.456424 0.044 Uiso 1 1 calc R U . . .
C10 C 0.8294(3) 1.0099(4) 0.2596(3) 0.0392(12) Uani 1 1 d . . . . .
H10 H 0.857652 1.063910 0.254161 0.047 Uiso 1 1 calc R U . . .
O10 O 1.0146(5) 0.5703(4) 0.3654(4) 0.0904(19) Uani 1 1 d . . . . .
H10A H 1.037058 0.619443 0.360356 0.136 Uiso 1 1 calc R U . . .
O9 O 0.5607(4) 0.7673(4) 0.8141(4) 0.0769(16) Uani 1 1 d . . . . .
H9A H 0.597976 0.744277 0.851715 0.115 Uiso 1 1 calc R U . . .
C12 C 0.7430(3) 0.8867(4) 0.1974(3) 0.0391(12) Uani 1 1 d . . . . .
H12 H 0.712973 0.856517 0.150940 0.047 Uiso 1 1 calc R U . . .
C1 C 0.9313(3) 0.9615(3) 0.6374(3) 0.0332(11) Uani 1 1 d . . . . .
H1A H 0.958192 0.970126 0.693827 0.050 Uiso 1 1 calc R U . . .
H1B H 0.887743 1.007849 0.618486 0.050 Uiso 1 1 calc R U . . .
H1C H 0.976520 0.964424 0.608299 0.050 Uiso 1 1 calc R U . . .
C27 C 0.7514(4) 0.4102(3) 0.5258(3) 0.0417(13) Uani 1 1 d . . . . .
H27 H 0.809756 0.417095 0.556994 0.050 Uiso 1 1 calc R U . . .
C26 C 0.6965(4) 0.4834(3) 0.5064(3) 0.0387(12) Uani 1 1 d . . . . .
O7 O 1.0449(4) 0.9109(3) 0.5106(3) 0.0790(17) Uani 1 1 d . . . . .
C19 C 0.3888(4) 0.9306(4) 0.6447(4) 0.0433(13) Uani 1 1 d . . . . .
H19 H 0.370118 0.942923 0.691019 0.052 Uiso 1 1 calc R U . . .
C11 C 0.7822(4) 0.9641(5) 0.1917(3) 0.0456(14) Uani 1 1 d . . . . .
H11 H 0.778116 0.988613 0.141040 0.055 Uiso 1 1 calc R U . . .
C6 C 0.8126(4) 0.5922(3) 0.5770(3) 0.0354(11) Uani 1 1 d . . . . .
H6 H 0.857009 0.548547 0.591067 0.042 Uiso 1 1 calc R U . . .
C20 C 0.3297(4) 0.9389(4) 0.5702(4) 0.0444(13) Uani 1 1 d . . . . .
H20 H 0.270545 0.953937 0.566975 0.053 Uiso 1 1 calc R U . . .
C30 C 0.5778(4) 0.3868(4) 0.4340(3) 0.0461(14) Uani 1 1 d . . . . .
H30 H 0.519488 0.378263 0.403332 0.055 Uiso 1 1 calc R U . . .
C31 C 0.6081(4) 0.4730(4) 0.4606(3) 0.0409(13) Uani 1 1 d . . . . .
C29 C 0.6334(5) 0.3172(4) 0.4529(4) 0.0507(15) Uani 1 1 d . . . . .
H29 H 0.613219 0.260105 0.434571 0.061 Uiso 1 1 calc R U . . .
C32 C 0.5543(4) 0.5460(4) 0.4426(3) 0.0395(12) Uani 1 1 d . . . . .
H32 H 0.495218 0.539564 0.412928 0.047 Uiso 1 1 calc R U . . .
C28 C 0.7200(5) 0.3273(4) 0.4989(4) 0.0500(15) Uani 1 1 d . . . . .
H28 H 0.757126 0.277241 0.511576 0.060 Uiso 1 1 calc R U . . .
C3 C 0.9765(4) 0.6419(4) 0.6700(4) 0.0518(16) Uani 1 1 d . . . . .
H3A H 1.026293 0.672161 0.705073 0.078 Uiso 1 1 calc R U . . .
H3B H 0.992387 0.623105 0.622064 0.078 Uiso 1 1 calc R U . . .
H3C H 0.960795 0.590249 0.697060 0.078 Uiso 1 1 calc R U . . .
O5 O 1.1282(6) 0.8091(4) 0.5890(4) 0.120(3) Uani 1 1 d . . . . .
O8 O 1.1273(5) 0.8218(7) 0.4590(4) 0.127(3) Uani 1 1 d . . . . .
C35 C 0.9437(5) 0.5823(6) 0.4060(6) 0.074(2) Uani 1 1 d . . . . .
H35A H 0.895717 0.615955 0.372028 0.110 Uiso 1 1 calc R U . . .
H35B H 0.966519 0.614293 0.455567 0.110 Uiso 1 1 calc R U . . .
H35C H 0.921980 0.524480 0.417323 0.110 Uiso 1 1 calc R U . . .
O6 O 1.0025(6) 0.7661(5) 0.4929(6) 0.124(3) Uani 1 1 d . . . . .
C34 C 0.4978(6) 0.7022(6) 0.7774(6) 0.089(3) Uani 1 1 d . . . . .
H34A H 0.447141 0.731268 0.742454 0.133 Uiso 1 1 calc R U . . .
H34B H 0.478931 0.668944 0.817996 0.133 Uiso 1 1 calc R U . . .
H34C H 0.524444 0.661883 0.746466 0.133 Uiso 1 1 calc R U . . .
O3 O 0.6467(3) 0.4888(3) 0.7197(3) 0.0489(14) Uiso 0.7 1 d D U P A 1
O4 O 0.7140(5) 0.5891(5) 0.8197(3) 0.0662(18) Uiso 0.7 1 d D U P A 1
Cl1 Cl 0.70862(15) 0.56056(15) 0.74066(12) 0.0449(5) Uani 0.7 1 d D . P A 1
Cl1A Cl 0.7722(5) 0.5445(3) 0.7567(3) 0.0542(14) Uani 0.3 1 d D . P B 2
O2 O 0.6788(3) 0.6323(3) 0.6873(3) 0.0387(12) Uiso 0.7 1 d D U P A 1
O1 O 0.7917(4) 0.5294(6) 0.7329(5) 0.078(3) Uiso 0.7 1 d D U P A 1
O4A O 0.7619(10) 0.5062(9) 0.8282(6) 0.068(4) Uiso 0.3 1 d D U P B 2
O2A O 0.8040(11) 0.4808(9) 0.7104(8) 0.079(5) Uiso 0.3 1 d D U P B 2
O1A O 0.6886(8) 0.5783(13) 0.7112(10) 0.116(9) Uiso 0.3 1 d D U P B 2
O3A O 0.8319(10) 0.6171(8) 0.7734(9) 0.081(5) Uiso 0.3 1 d D U P B 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 N4 2.127(4) . ?
Co1 N8 2.136(4) . ?
Co1 N7 2.138(4) . ?
Co1 N5 2.122(4) . ?
Co1 N6 2.102(4) . ?
Co1 N9 2.114(4) . ?
P1 S1 1.9041(15) . ?
P1 N2 1.688(4) . ?
P1 N1 1.689(4) . ?
P1 N3 1.689(4) . ?
Cl2 O7 1.444(6) . ?
Cl2 O5 1.342(6) . ?
Cl2 O8 1.443(7) . ?
Cl2 O6 1.404(7) . ?
N4 N1 1.368(5) . ?
N4 C4 1.288(6) . ?
N8 C16 1.327(6) . ?
N8 C24 1.369(6) . ?
N7 C7 1.338(6) . ?
N7 C15 1.362(5) . ?
N5 N2 1.362(5) . ?
N5 C5 1.281(6) . ?
N2 C00X 1.464(6) . ?
N1 C1 1.451(6) . ?
N6 N3 1.368(5) . ?
N6 C6 1.295(6) . ?
N3 C3 1.451(7) . ?
N9 C25 1.327(7) . ?
N9 C33 1.360(7) . ?
C16 C17 1.433(7) . ?
C16 C5 1.472(6) . ?
C7 C8 1.417(6) . ?
C7 C4 1.464(6) . ?
C17 C22 1.423(7) . ?
C17 C18 1.412(7) . ?
C8 C13 1.428(6) . ?
C8 C9 1.416(7) . ?
C13 C14 1.408(7) . ?
C13 C12 1.411(7) . ?
C5 H5 0.9500 . ?
C22 C23 1.410(7) . ?
C22 C21 1.422(7) . ?
C4 H4 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.362(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.364(7) . ?
C24 H24 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.362(6) . ?
C15 H15 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.376(8) . ?
C21 H21 0.9500 . ?
C21 C20 1.361(8) . ?
C25 C26 1.442(7) . ?
C25 C6 1.461(7) . ?
C00X H00A 0.9800 . ?
C00X H00B 0.9800 . ?
C00X H00C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C32 1.370(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.414(8) . ?
O10 H10A 0.8400 . ?
O10 C35 1.484(10) . ?
O9 H9A 0.8400 . ?
O9 C34 1.432(10) . ?
C12 H12 0.9500 . ?
C12 C11 1.343(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C26 1.397(8) . ?
C27 C28 1.391(8) . ?
C26 C31 1.431(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.404(8) . ?
C11 H11 0.9500 . ?
C6 H6 0.9500 . ?
C20 H20 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.429(7) . ?
C30 C29 1.359(9) . ?
C31 C32 1.383(9) . ?
C29 H29 0.9500 . ?
C29 C28 1.409(10) . ?
C32 H32 0.9500 . ?
C28 H28 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O3 Cl1 1.447(5) . ?
O4 Cl1 1.433(5) . ?
Cl1 O2 1.434(5) . ?
Cl1 O1 1.434(6) . ?
Cl1A O4A 1.426(8) . ?
Cl1A O2A 1.434(8) . ?
Cl1A O1A 1.451(8) . ?
Cl1A O3A 1.432(8) . ?

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
N4 Co1 N8 110.49(14) . . ?
N4 Co1 N7 74.54(14) . . ?
N8 Co1 N7 94.16(14) . . ?
N5 Co1 N4 83.66(14) . . ?
N5 Co1 N8 75.45(15) . . ?
N5 Co1 N7 150.91(15) . . ?
N6 Co1 N4 85.36(15) . . ?
N6 Co1 N8 153.80(16) . . ?
N6 Co1 N7 110.50(15) . . ?
N6 Co1 N5 86.20(15) . . ?
N6 Co1 N9 76.08(16) . . ?
N9 Co1 N4 152.51(17) . . ?
N9 Co1 N8 94.52(16) . . ?
N9 Co1 N7 92.99(15) . . ?
N9 Co1 N5 114.59(15) . . ?
N2 P1 S1 113.70(14) . . ?
N2 P1 N1 105.1(2) . . ?
N1 P1 S1 113.33(14) . . ?
N3 P1 S1 112.95(15) . . ?
N3 P1 N2 106.0(2) . . ?
N3 P1 N1 105.0(2) . . ?
O7 Cl2 O8 100.7(5) . . ?
O5 Cl2 O7 108.0(4) . . ?
O5 Cl2 O8 110.2(5) . . ?
O5 Cl2 O6 117.4(6) . . ?
O6 Cl2 O7 107.4(4) . . ?
O6 Cl2 O8 111.8(6) . . ?
N1 N4 Co1 121.1(3) . . ?
C4 N4 Co1 115.3(3) . . ?
C4 N4 N1 121.8(4) . . ?
C16 N8 Co1 113.6(3) . . ?
C16 N8 C24 119.6(4) . . ?
C24 N8 Co1 126.3(3) . . ?
C7 N7 Co1 113.3(3) . . ?
C7 N7 C15 119.1(4) . . ?
C15 N7 Co1 126.8(3) . . ?
N2 N5 Co1 121.0(3) . . ?
C5 N5 Co1 115.6(3) . . ?
C5 N5 N2 121.7(4) . . ?
N5 N2 P1 114.0(3) . . ?
N5 N2 C00X 120.9(4) . . ?
C00X N2 P1 124.4(3) . . ?
N4 N1 P1 114.7(3) . . ?
N4 N1 C1 120.1(4) . . ?
C1 N1 P1 125.2(3) . . ?
N3 N6 Co1 121.0(3) . . ?
C6 N6 Co1 115.7(3) . . ?
C6 N6 N3 122.4(4) . . ?
N6 N3 P1 115.1(3) . . ?
N6 N3 C3 119.5(4) . . ?
C3 N3 P1 124.4(4) . . ?
C25 N9 Co1 114.3(3) . . ?
C25 N9 C33 120.0(4) . . ?
C33 N9 Co1 125.6(4) . . ?
N8 C16 C17 122.4(4) . . ?
N8 C16 C5 116.0(4) . . ?
C17 C16 C5 121.7(4) . . ?
N7 C7 C8 122.4(4) . . ?
N7 C7 C4 115.3(4) . . ?
C8 C7 C4 122.2(4) . . ?
C22 C17 C16 117.3(4) . . ?
C18 C17 C16 123.8(4) . . ?
C18 C17 C22 118.9(5) . . ?
C7 C8 C13 117.7(4) . . ?
C9 C8 C7 123.4(4) . . ?
C9 C8 C13 118.8(4) . . ?
C14 C13 C8 118.0(4) . . ?
C12 C13 C8 118.9(5) . . ?
C12 C13 C14 123.0(4) . . ?
N5 C5 C16 115.4(4) . . ?
N5 C5 H5 122.3 . . ?
C16 C5 H5 122.3 . . ?
C23 C22 C17 118.3(4) . . ?
C23 C22 C21 122.1(5) . . ?
C21 C22 C17 119.6(5) . . ?
N4 C4 C7 115.0(4) . . ?
N4 C4 H4 122.5 . . ?
C7 C4 H4 122.5 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 119.9 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(5) . . ?
C10 C9 H9 119.8 . . ?
N8 C24 H24 118.9 . . ?
C23 C24 N8 122.1(4) . . ?
C23 C24 H24 118.9 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
N7 C15 H15 118.6 . . ?
C14 C15 N7 122.8(5) . . ?
C14 C15 H15 118.6 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(5) . . ?
C19 C18 H18 119.9 . . ?
C22 C21 H21 120.3 . . ?
C20 C21 C22 119.4(5) . . ?
C20 C21 H21 120.3 . . ?
N9 C25 C26 121.8(5) . . ?
N9 C25 C6 116.0(4) . . ?
C26 C25 C6 122.2(5) . . ?
N2 C00X H00A 109.5 . . ?
N2 C00X H00B 109.5 . . ?
N2 C00X H00C 109.5 . . ?
H00A C00X H00B 109.5 . . ?
H00A C00X H00C 109.5 . . ?
H00B C00X H00C 109.5 . . ?
N9 C33 H33 118.7 . . ?
N9 C33 C32 122.5(5) . . ?
C32 C33 H33 118.7 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(5) . . ?
C11 C10 H10 120.0 . . ?
C35 O10 H10A 109.5 . . ?
C34 O9 H9A 109.5 . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.5(5) . . ?
C11 C12 H12 119.8 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C28 C27 C26 119.5(6) . . ?
C27 C26 C25 123.1(5) . . ?
C27 C26 C31 120.3(5) . . ?
C31 C26 C25 116.5(5) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(5) . . ?
C20 C19 H19 119.9 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.4(5) . . ?
C12 C11 H11 119.3 . . ?
N6 C6 C25 115.3(5) . . ?
N6 C6 H6 122.4 . . ?
C25 C6 H6 122.4 . . ?
C21 C20 C19 121.6(5) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.3(6) . . ?
C26 C31 C30 118.8(6) . . ?
C32 C31 C26 119.6(5) . . ?
C32 C31 C30 121.5(5) . . ?
C30 C29 H29 119.1 . . ?
C30 C29 C28 121.9(5) . . ?
C28 C29 H29 119.1 . . ?
C33 C32 C31 119.5(5) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C27 C28 C29 120.2(6) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O10 C35 H35A 109.5 . . ?
O10 C35 H35B 109.5 . . ?
O10 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O9 C34 H34A 109.5 . . ?
O9 C34 H34B 109.5 . . ?
O9 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O4 Cl1 O3 110.0(4) . . ?
O2 Cl1 O3 108.5(3) . . ?
O2 Cl1 O4 109.3(4) . . ?
O2 Cl1 O1 110.2(4) . . ?
O1 Cl1 O3 107.7(4) . . ?
O1 Cl1 O4 111.2(4) . . ?
O4A Cl1A O2A 111.0(7) . . ?
O4A Cl1A O1A 109.6(7) . . ?
O4A Cl1A O3A 110.5(7) . . ?
O2A Cl1A O3A 109.0(7) . . ?
O1A Cl1A O2A 109.1(7) . . ?
O1A Cl1A O3A 107.4(7) . . ?

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
Co1 N4 N1 P1 29.9(4) . . . . ?
Co1 N4 N1 C1 -150.8(4) . . . . ?
Co1 N4 C4 C7 -21.2(5) . . . . ?
Co1 N8 C16 C17 -169.2(3) . . . . ?
Co1 N8 C16 C5 11.0(5) . . . . ?
Co1 N8 C24 C23 166.5(3) . . . . ?
Co1 N7 C7 C8 -166.2(3) . . . . ?
Co1 N7 C7 C4 16.3(5) . . . . ?
Co1 N7 C15 C14 167.1(4) . . . . ?
Co1 N5 N2 P1 33.7(4) . . . . ?
Co1 N5 N2 C00X -155.6(4) . . . . ?
Co1 N5 C5 C16 -17.9(5) . . . . ?
Co1 N6 N3 P1 31.0(5) . . . . ?
Co1 N6 N3 C3 -160.1(4) . . . . ?
Co1 N6 C6 C25 -15.4(6) . . . . ?
Co1 N9 C25 C26 -174.0(4) . . . . ?
Co1 N9 C25 C6 7.8(5) . . . . ?
Co1 N9 C33 C32 172.2(4) . . . . ?
S1 P1 N2 N5 161.3(3) . . . . ?
S1 P1 N2 C00X -9.0(5) . . . . ?
S1 P1 N1 N4 161.8(3) . . . . ?
S1 P1 N1 C1 -17.4(5) . . . . ?
S1 P1 N3 N6 162.1(3) . . . . ?
S1 P1 N3 C3 -6.2(5) . . . . ?
N8 C16 C17 C22 1.2(6) . . . . ?
N8 C16 C17 C18 179.0(4) . . . . ?
N8 C16 C5 N5 4.4(6) . . . . ?
N7 C7 C8 C13 -2.0(6) . . . . ?
N7 C7 C8 C9 176.5(4) . . . . ?
N7 C7 C4 N4 3.0(6) . . . . ?
N2 P1 N1 N4 -73.4(4) . . . . ?
N2 P1 N1 C1 107.3(4) . . . . ?
N2 P1 N3 N6 37.0(4) . . . . ?
N2 P1 N3 C3 -131.3(5) . . . . ?
N2 N5 C5 C16 177.0(4) . . . . ?
N1 P1 N2 N5 36.8(4) . . . . ?
N1 P1 N2 C00X -133.5(4) . . . . ?
N1 P1 N3 N6 -73.9(4) . . . . ?
N1 P1 N3 C3 117.8(5) . . . . ?
N1 N4 C4 C7 174.5(4) . . . . ?
N3 P1 N2 N5 -74.0(3) . . . . ?
N3 P1 N2 C00X 115.7(4) . . . . ?
N3 P1 N1 N4 38.1(4) . . . . ?
N3 P1 N1 C1 -141.2(4) . . . . ?
N3 N6 C6 C25 175.1(4) . . . . ?
N9 C25 C26 C27 179.0(5) . . . . ?
N9 C25 C26 C31 0.6(7) . . . . ?
N9 C25 C6 N6 4.9(7) . . . . ?
N9 C33 C32 C31 1.7(8) . . . . ?
C16 N8 C24 C23 -4.4(7) . . . . ?
C16 C17 C22 C23 -3.7(6) . . . . ?
C16 C17 C22 C21 175.2(4) . . . . ?
C16 C17 C18 C19 -175.1(5) . . . . ?
C7 N7 C15 C14 -2.0(7) . . . . ?
C7 C8 C13 C14 -2.5(6) . . . . ?
C7 C8 C13 C12 177.5(4) . . . . ?
C7 C8 C9 C10 -177.0(5) . . . . ?
C17 C16 C5 N5 -175.4(4) . . . . ?
C17 C22 C23 C24 2.4(7) . . . . ?
C17 C22 C21 C20 -0.1(7) . . . . ?
C17 C18 C19 C20 0.2(8) . . . . ?
C8 C7 C4 N4 -174.5(4) . . . . ?
C8 C13 C14 C15 4.7(7) . . . . ?
C8 C13 C12 C11 -0.5(8) . . . . ?
C8 C9 C10 C11 -0.3(8) . . . . ?
C13 C8 C9 C10 1.5(7) . . . . ?
C13 C14 C15 N7 -2.6(8) . . . . ?
C13 C12 C11 C10 1.7(9) . . . . ?
C5 N5 N2 P1 -162.0(4) . . . . ?
C5 N5 N2 C00X 8.7(7) . . . . ?
C5 C16 C17 C22 -179.0(4) . . . . ?
C5 C16 C17 C18 -1.2(7) . . . . ?
C22 C17 C18 C19 2.6(7) . . . . ?
C22 C23 C24 N8 1.7(7) . . . . ?
C22 C21 C20 C19 3.0(8) . . . . ?
C4 N4 N1 P1 -166.7(4) . . . . ?
C4 N4 N1 C1 12.6(7) . . . . ?
C4 C7 C8 C13 175.3(4) . . . . ?
C4 C7 C8 C9 -6.2(7) . . . . ?
C23 C22 C21 C20 178.8(5) . . . . ?
C9 C8 C13 C14 178.9(4) . . . . ?
C9 C8 C13 C12 -1.1(7) . . . . ?
C9 C10 C11 C12 -1.3(9) . . . . ?
C24 N8 C16 C17 2.8(7) . . . . ?
C24 N8 C16 C5 -177.0(4) . . . . ?
C14 C13 C12 C11 179.5(5) . . . . ?
C15 N7 C7 C8 4.3(6) . . . . ?
C15 N7 C7 C4 -173.2(4) . . . . ?
C18 C17 C22 C23 178.4(4) . . . . ?
C18 C17 C22 C21 -2.7(7) . . . . ?
C18 C19 C20 C21 -3.2(9) . . . . ?
C21 C22 C23 C24 -176.6(5) . . . . ?
C25 N9 C33 C32 -3.3(7) . . . . ?
C25 C26 C31 C30 177.4(5) . . . . ?
C25 C26 C31 C32 -2.1(7) . . . . ?
C33 N9 C25 C26 2.0(7) . . . . ?
C33 N9 C25 C6 -176.2(4) . . . . ?
C12 C13 C14 C15 -175.3(5) . . . . ?
C27 C26 C31 C30 -1.1(8) . . . . ?
C27 C26 C31 C32 179.4(5) . . . . ?
C26 C25 C6 N6 -173.2(4) . . . . ?
C26 C27 C28 C29 -0.3(8) . . . . ?
C26 C31 C32 C33 1.0(8) . . . . ?
C6 N6 N3 P1 -160.0(4) . . . . ?
C6 N6 N3 C3 8.9(7) . . . . ?
C6 C25 C26 C27 -2.9(8) . . . . ?
C6 C25 C26 C31 178.7(5) . . . . ?
C30 C31 C32 C33 -178.5(5) . . . . ?
C30 C29 C28 C27 -0.6(9) . . . . ?
C31 C30 C29 C28 0.7(9) . . . . ?
C29 C30 C31 C26 0.2(8) . . . . ?
C29 C30 C31 C32 179.7(5) . . . . ?
C28 C27 C26 C25 -177.2(5) . . . . ?
C28 C27 C26 C31 1.1(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_compound_3
_database_code_depnum_ccdc_archive 'CCDC 2334788'
loop_
_audit_author_name
_audit_author_address
'Maria Angeles Palacios Lopez'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2024-02-23 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;
_audit_creation_date             2023-09-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H30 Co N11 P S3, H O0.5, O, C H3.25 O'
_chemical_formula_sum            'C36 H37 Co N11 O2.50 P S3'
_chemical_formula_weight         849.84
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   27.919(3)
_cell_length_b                   13.9992(13)
_cell_length_c                   20.960(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.188(3)
_cell_angle_gamma                90
_cell_volume                     7826.2(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9763
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.285
_cell_measurement_theta_min      2.650
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.785
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.9010
_exptl_absorpt_correction_T_min  0.8397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0800 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.9320.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.162
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44118
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.371
_diffrn_reflns_theta_min         2.433
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8230
_reflns_number_total             9704
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.254
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.00146(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         9704
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+29.0729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1292
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) = Uanis(O3A)
Uanis(O2) = Uanis(O2A)
3. Same fragment restrains
{N8, C16, C17, C18, C19, C20, C21, C22, C23, C24} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N9A, C25A, C26A, C27A, C28A, C29A, C30A, C31A, C32A, C33A}
{N8, C16, C17, C18, C19, C20, C21, C22, C23, C24} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N9, C25, C26, C27, C28, C29, C30, C31, C32, C33}
4. Others
 Fixed Sof: H6A(0.5) H6B(0.5) N9(0.5) C25(0.5) C26(0.5) C27(0.5) H27(0.5)
 C28(0.5) H28(0.5) C29(0.5) H29(0.5) C30(0.5) H30(0.5) C31(0.5) C32(0.5)
 H32(0.5) C33(0.5) H33(0.5) N9A(0.5) C25A(0.5) C26A(0.5) C27A(0.5) H27A(0.5)
 C28A(0.5) H28A(0.5) C29A(0.5) H29A(0.5) C30A(0.5) H30A(0.5) C31A(0.5)
 C32A(0.5) H32A(0.5) C33A(0.5) H33A(0.5) O3(0.5) O3A(0.5) O2(0.75) H2(0.75)
 H36A(0.75) H36B(0.75) H36C(0.75) O2A(0.25) H2AA(0.25)
5.a Riding coordinates:
 O1(H1)
5.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C5(H5), C10(H10), C9(H9), C11(H11), C6(H6A), C6(H6B), C4(H4),
 C12(H12), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C27A(H27A),
 C28A(H28A), C29A(H29A), C30A(H30A), C32A(H32A), C33A(H33A)
5.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C36(H36A,H36B,H36C)
5.d Idealised tetrahedral OH refined as rotating group:
 O2(H2), O2A(H2AA)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.17642(2) 0.57215(2) 0.17044(2) 0.01736(10) Uani 1 1 d . . . . .
P1 P 0.10319(2) 0.75302(4) 0.21210(3) 0.02162(15) Uani 1 1 d . . . . .
S1 S 0.07235(3) 0.85227(5) 0.24950(4) 0.03362(18) Uani 1 1 d . . . . .
S2 S 0.26364(4) 0.55193(7) 0.40114(4) 0.0513(3) Uani 1 1 d . . . . .
S3 S 0.08741(6) 0.42803(11) -0.02860(6) 0.0916(5) Uani 1 1 d . . . . .
N7 N 0.16636(8) 0.42412(14) 0.18707(11) 0.0213(4) Uani 1 1 d . . . . .
N4 N 0.12603(8) 0.57155(14) 0.23149(11) 0.0211(4) Uani 1 1 d . . . . .
N10 N 0.23218(8) 0.57051(16) 0.26293(11) 0.0253(5) Uani 1 1 d . . . . .
N5 N 0.18228(7) 0.72531(13) 0.17113(9) 0.0161(4) Uani 1 1 d . . . . .
N11 N 0.12622(8) 0.55016(16) 0.07819(11) 0.0248(4) Uani 1 1 d . . . . .
C14 C 0.17708(10) 0.25662(19) 0.17368(15) 0.0293(6) Uani 1 1 d . . . . .
H14 H 0.190219 0.206718 0.153088 0.035 Uiso 1 1 calc R U . . .
C34 C 0.24484(9) 0.56234(17) 0.32016(13) 0.0228(5) Uani 1 1 d . . . . .
C5 C 0.21869(8) 0.75670(16) 0.15086(11) 0.0174(4) Uani 1 1 d . . . . .
H5 H 0.228200 0.822068 0.155896 0.021 Uiso 1 1 calc R U . . .
N2 N 0.15884(7) 0.78689(14) 0.20372(10) 0.0177(4) Uani 1 1 d . . . . .
N1 N 0.11072(9) 0.65191(15) 0.25774(12) 0.0277(5) Uani 1 1 d . . . . .
N3 N 0.07262(8) 0.71270(17) 0.13584(12) 0.0281(5) Uani 1 1 d . . . . .
N6 N 0.07114(8) 0.78228(19) 0.08786(12) 0.0306(5) Uani 1 1 d . . . . .
C2 C 0.17973(10) 0.88210(18) 0.22117(15) 0.0273(6) Uani 1 1 d . . . . .
H2A H 0.174667 0.920059 0.180422 0.041 Uiso 1 1 calc R U . . .
H2B H 0.215686 0.877029 0.244307 0.041 Uiso 1 1 calc R U . . .
H2C H 0.162869 0.913222 0.250499 0.041 Uiso 1 1 calc R U . . .
C10 C 0.09653(10) 0.1972(2) 0.30917(14) 0.0292(6) Uani 1 1 d . . . . .
H10 H 0.077575 0.183645 0.338993 0.035 Uiso 1 1 calc R U . . .
C13 C 0.15142(10) 0.23484(18) 0.22018(13) 0.0246(5) Uani 1 1 d . . . . .
C9 C 0.10277(10) 0.29043(19) 0.29277(13) 0.0257(5) Uani 1 1 d . . . . .
H9 H 0.088300 0.340758 0.311263 0.031 Uiso 1 1 calc R U . . .
C11 C 0.11770(11) 0.1216(2) 0.28263(15) 0.0319(6) Uani 1 1 d . . . . .
H11 H 0.113334 0.057653 0.295070 0.038 Uiso 1 1 calc R U . . .
C7 C 0.14034(9) 0.40567(17) 0.22970(12) 0.0207(5) Uani 1 1 d . . . . .
C6 C 0.03741(11) 0.7757(3) 0.03104(16) 0.0434(8) Uani 1 1 d . . . . .
H6A H 0.015197 0.722689 0.020655 0.052 Uiso 0.5 1 calc R U P A 1
H6B H 0.014528 0.724255 0.027216 0.052 Uiso 0.5 1 calc R U P B 2
C8 C 0.13085(9) 0.31128(17) 0.24819(12) 0.0210(5) Uani 1 1 d . . . . .
C4 C 0.12164(10) 0.48937(18) 0.25677(13) 0.0247(5) Uani 1 1 d . . . . .
H4 H 0.106745 0.483250 0.291878 0.030 Uiso 1 1 calc R U . . .
C12 C 0.14448(11) 0.13958(19) 0.23906(15) 0.0300(6) Uani 1 1 d . . . . .
H12 H 0.158596 0.088052 0.221223 0.036 Uiso 1 1 calc R U . . .
C1 C 0.09653(18) 0.6415(2) 0.3194(2) 0.0543(11) Uani 1 1 d . . . . .
H1A H 0.091857 0.704828 0.336564 0.081 Uiso 1 1 calc R U . . .
H1B H 0.123076 0.607383 0.352787 0.081 Uiso 1 1 calc R U . . .
H1C H 0.065167 0.605288 0.310056 0.081 Uiso 1 1 calc R U . . .
C35 C 0.10990(11) 0.4996(2) 0.03414(14) 0.0318(6) Uani 1 1 d . . . . .
C3 C 0.03021(12) 0.6465(3) 0.1268(2) 0.0448(9) Uani 1 1 d . . . . .
C15 C 0.18311(10) 0.34960(18) 0.15809(14) 0.0267(5) Uani 1 1 d . . . . .
H15 H 0.199751 0.362770 0.125539 0.032 Uiso 1 1 calc R U . . .
N8 N 0.23382(7) 0.59721(14) 0.12392(10) 0.0192(4) Uani 1 1 d D . . . .
C16 C 0.24498(8) 0.68891(16) 0.11985(11) 0.0172(4) Uani 1 1 d D . . . .
C17 C 0.28022(8) 0.72106(17) 0.08722(11) 0.0185(4) Uani 1 1 d D . . . .
C18 C 0.29199(9) 0.81864(18) 0.08138(12) 0.0216(5) Uani 1 1 d D . . . .
H18 H 0.276572 0.866589 0.100680 0.026 Uiso 1 1 calc R U . . .
C19 C 0.32552(9) 0.84401(19) 0.04797(13) 0.0250(5) Uani 1 1 d D . . . .
H19 H 0.333362 0.909513 0.044682 0.030 Uiso 1 1 calc R U . . .
C20 C 0.34850(9) 0.7742(2) 0.01848(13) 0.0275(6) Uani 1 1 d D . . . .
H20 H 0.371378 0.792900 -0.004918 0.033 Uiso 1 1 calc R U . . .
C21 C 0.33806(9) 0.6797(2) 0.02335(13) 0.0253(5) Uani 1 1 d D . . . .
H21 H 0.353709 0.633002 0.003349 0.030 Uiso 1 1 calc R U . . .
C22 C 0.30398(9) 0.65096(18) 0.05811(12) 0.0212(5) Uani 1 1 d D . . . .
C23 C 0.29190(10) 0.55440(18) 0.06436(13) 0.0236(5) Uani 1 1 d D . . . .
H23 H 0.307563 0.505669 0.046077 0.028 Uiso 1 1 calc R U . . .
C24 C 0.25767(10) 0.53089(18) 0.09673(13) 0.0246(5) Uani 1 1 d D . . . .
H24 H 0.250161 0.465306 0.100443 0.030 Uiso 1 1 calc R U . . .
N9 N 0.0077(3) 0.8319(6) -0.0841(4) 0.0415(18) Uani 0.5 1 d D . P C 1
C25 C 0.0341(6) 0.8632(8) -0.0235(5) 0.029(3) Uani 0.5 1 d D . P C 1
C26 C 0.0539(6) 0.9568(8) -0.0132(5) 0.028(2) Uani 0.5 1 d D . P C 1
C27 C 0.0807(9) 0.9937(11) 0.0502(7) 0.027(3) Uani 0.5 1 d D . P C 1
H27 H 0.087162 0.954186 0.088614 0.033 Uiso 0.5 1 calc R U P C 1
C28 C 0.0970(6) 1.0849(9) 0.0560(5) 0.035(3) Uani 0.5 1 d D . P C 1
H28 H 0.112648 1.110761 0.099073 0.042 Uiso 0.5 1 calc R U P C 1
C29 C 0.0909(6) 1.1426(9) -0.0015(7) 0.053(3) Uani 0.5 1 d D . P C 1
H29 H 0.104377 1.205438 0.003061 0.063 Uiso 0.5 1 calc R U P C 1
C30 C 0.0661(4) 1.1087(9) -0.0625(6) 0.049(3) Uani 0.5 1 d D . P C 1
H30 H 0.062429 1.147859 -0.100643 0.059 Uiso 0.5 1 calc R U P C 1
C31 C 0.0454(4) 1.0155(7) -0.0705(4) 0.033(2) Uani 0.5 1 d D . P C 1
C32 C 0.0177(3) 0.9823(7) -0.1338(4) 0.042(2) Uani 0.5 1 d D . P C 1
H32 H 0.012373 1.020983 -0.172523 0.051 Uiso 0.5 1 calc R U P C 1
C33 C -0.0010(4) 0.8930(8) -0.1371(5) 0.041(3) Uani 0.5 1 d D . P C 1
H33 H -0.021539 0.871137 -0.179161 0.049 Uiso 0.5 1 calc R U P C 1
N9A N 0.0015(3) 0.7905(5) -0.0792(3) 0.0310(15) Uani 0.5 1 d D . P C 2
C25A C 0.0297(6) 0.8291(7) -0.0225(5) 0.025(2) Uani 0.5 1 d D . P C 2
C26A C 0.0464(5) 0.9252(7) -0.0177(5) 0.022(2) Uani 0.5 1 d D . P C 2
C27A C 0.0735(8) 0.9711(11) 0.0425(6) 0.025(2) Uani 0.5 1 d D . P C 2
H27A H 0.080533 0.938152 0.083869 0.030 Uiso 0.5 1 calc R U P C 2
C28A C 0.0893(6) 1.0623(9) 0.0406(6) 0.035(3) Uani 0.5 1 d D . P C 2
H28A H 0.109078 1.090652 0.080985 0.042 Uiso 0.5 1 calc R U P C 2
C29A C 0.0777(5) 1.1175(8) -0.0190(6) 0.041(3) Uani 0.5 1 d D . P C 2
H29A H 0.088510 1.181931 -0.018804 0.049 Uiso 0.5 1 calc R U P C 2
C30A C 0.0506(4) 1.0740(8) -0.0762(5) 0.039(2) Uani 0.5 1 d D . P C 2
H30A H 0.042189 1.109368 -0.116640 0.047 Uiso 0.5 1 calc R U P C 2
C31A C 0.0344(4) 0.9790(6) -0.0777(4) 0.0285(19) Uani 0.5 1 d D . P C 2
C32A C 0.0045(4) 0.9375(6) -0.1372(5) 0.031(2) Uani 0.5 1 d D . P C 2
H32A H -0.005009 0.973080 -0.177625 0.037 Uiso 0.5 1 calc R U P C 2
C33A C -0.0105(3) 0.8449(6) -0.1356(4) 0.0323(17) Uani 0.5 1 d D . P C 2
H33A H -0.030409 0.816948 -0.176092 0.039 Uiso 0.5 1 calc R U P C 2
O1 O 0.000000 0.5292(3) -0.250000 0.0781(14) Uani 1 2 d S T P . .
H1 H 0.000710 0.566149 -0.216350 0.117 Uiso 1 1 d R U . . .
O3 O -0.0084(4) 0.6391(8) -0.1381(5) 0.101(2) Uani 0.5 1 d . . P D 1
O3A O 0.0182(4) 0.5989(8) -0.1273(5) 0.101(2) Uani 0.5 1 d . . P E 2
H3A H -0.0018(14) 0.680(3) 0.1137(17) 0.039(9) Uiso 1 1 d . . . . .
H3B H 0.0346(16) 0.609(3) 0.173(2) 0.068(13) Uiso 1 1 d . . . . .
H3C H 0.0288(17) 0.615(3) 0.094(2) 0.064(14) Uiso 1 1 d . . . . .
O2 O 0.2823(2) 0.2802(3) 0.1140(3) 0.0794(14) Uani 0.75 1 d . . P F 1
H2 H 0.277652 0.221990 0.119919 0.119 Uiso 0.75 1 calc R U P F 1
C36 C 0.3093(2) 0.2895(4) 0.0691(3) 0.0870(16) Uani 1 1 d . . . . .
H36A H 0.288506 0.320716 0.028506 0.130 Uiso 0.75 1 calc R U P F 1
H36B H 0.319426 0.226218 0.057936 0.130 Uiso 0.75 1 calc R U P F 1
H36C H 0.339200 0.328374 0.088982 0.130 Uiso 0.75 1 calc R U P F 1
O2A O 0.2607(7) 0.2905(10) 0.0653(9) 0.0794(14) Uani 0.25 1 d . . P F 2
H2AA H 0.249323 0.234573 0.059291 0.119 Uiso 0.25 1 calc R U P F 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 N7 2.134(2) . ?
Co1 N4 2.164(2) . ?
Co1 N10 2.097(2) . ?
Co1 N5 2.1501(19) . ?
Co1 N11 2.049(2) . ?
Co1 N8 2.136(2) . ?
P1 S1 1.9198(9) . ?
P1 N2 1.683(2) . ?
P1 N1 1.686(2) . ?
P1 N3 1.672(2) . ?
S2 C34 1.628(3) . ?
S3 C35 1.625(3) . ?
N7 C7 1.333(3) . ?
N7 C15 1.358(3) . ?
N4 N1 1.375(3) . ?
N4 C4 1.288(3) . ?
N10 C34 1.152(3) . ?
N5 C5 1.289(3) . ?
N5 N2 1.379(3) . ?
N11 C35 1.146(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.403(4) . ?
C14 C15 1.365(4) . ?
C5 H5 0.9500 . ?
C5 C16 1.464(3) . ?
N2 C2 1.457(3) . ?
N1 C1 1.467(4) . ?
N3 N6 1.392(3) . ?
N3 C3 1.471(4) . ?
N6 C6 1.285(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.374(4) . ?
C10 C11 1.405(4) . ?
C13 C8 1.421(4) . ?
C13 C12 1.421(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.416(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.364(4) . ?
C7 C8 1.424(3) . ?
C7 C4 1.464(3) . ?
C6 H6A 0.9500 . ?
C6 H6B 0.9500 . ?
C6 C25 1.660(11) . ?
C6 C25A 1.312(11) . ?
C4 H4 0.9500 . ?
C12 H12 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 H3A 0.97(4) . ?
C3 H3B 1.07(5) . ?
C3 H3C 0.81(5) . ?
C15 H15 0.9500 . ?
N8 C16 1.330(3) . ?
N8 C24 1.362(3) . ?
C16 C17 1.427(3) . ?
C17 C18 1.419(3) . ?
C17 C22 1.419(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.409(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.364(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.417(3) . ?
C22 C23 1.408(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.366(4) . ?
C24 H24 0.9500 . ?
N9 C25 1.340(10) . ?
N9 C33 1.365(10) . ?
C25 C26 1.414(10) . ?
C26 C27 1.415(11) . ?
C26 C31 1.415(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.349(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.419(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.348(12) . ?
C30 H30 0.9500 . ?
C30 C31 1.417(11) . ?
C31 C32 1.403(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.348(11) . ?
C33 H33 0.9500 . ?
N9A C25A 1.332(10) . ?
N9A C33A 1.363(10) . ?
C25A C26A 1.419(9) . ?
C26A C27A 1.419(10) . ?
C26A C31A 1.418(10) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.354(10) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.423(11) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.358(11) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.402(10) . ?
C31A C32A 1.404(11) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.366(9) . ?
C33A H33A 0.9500 . ?
O1 H1 0.8704 . ?
O1 H1 0.8704 2_554 ?
O2 H2 0.8400 . ?
O2 C36 1.374(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 O2A 1.334(17) . ?
O2A H2AA 0.8400 . ?

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
N7 Co1 N4 76.09(8) . . ?
N7 Co1 N5 168.77(8) . . ?
N7 Co1 N8 112.75(8) . . ?
N10 Co1 N7 86.33(8) . . ?
N10 Co1 N4 83.57(8) . . ?
N10 Co1 N5 88.30(8) . . ?
N10 Co1 N8 88.38(8) . . ?
N5 Co1 N4 93.51(7) . . ?
N11 Co1 N7 85.52(8) . . ?
N11 Co1 N4 100.05(9) . . ?
N11 Co1 N10 170.00(9) . . ?
N11 Co1 N5 100.70(8) . . ?
N11 Co1 N8 89.44(8) . . ?
N8 Co1 N4 167.70(8) . . ?
N8 Co1 N5 76.91(7) . . ?
N2 P1 S1 112.22(8) . . ?
N2 P1 N1 109.36(11) . . ?
N1 P1 S1 111.81(8) . . ?
N3 P1 S1 118.09(9) . . ?
N3 P1 N2 102.80(11) . . ?
N3 P1 N1 101.65(12) . . ?
C7 N7 Co1 114.95(16) . . ?
C7 N7 C15 118.6(2) . . ?
C15 N7 Co1 126.42(17) . . ?
N1 N4 Co1 124.54(15) . . ?
C4 N4 Co1 113.86(17) . . ?
C4 N4 N1 119.2(2) . . ?
C34 N10 Co1 151.6(2) . . ?
C5 N5 Co1 113.80(15) . . ?
C5 N5 N2 119.07(19) . . ?
N2 N5 Co1 125.48(14) . . ?
C35 N11 Co1 148.4(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C15 C14 C13 119.9(2) . . ?
N10 C34 S2 179.0(3) . . ?
N5 C5 H5 120.9 . . ?
N5 C5 C16 118.2(2) . . ?
C16 C5 H5 120.9 . . ?
N5 N2 P1 117.61(15) . . ?
N5 N2 C2 118.86(19) . . ?
C2 N2 P1 123.01(16) . . ?
N4 N1 P1 117.46(17) . . ?
N4 N1 C1 117.9(2) . . ?
C1 N1 P1 124.23(19) . . ?
N6 N3 P1 110.63(17) . . ?
N6 N3 C3 119.8(3) . . ?
C3 N3 P1 120.0(2) . . ?
C6 N6 N3 118.5(3) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C14 C13 C8 118.4(2) . . ?
C14 C13 C12 122.5(2) . . ?
C12 C13 C8 119.1(2) . . ?
C10 C9 H9 120.1 . . ?
C10 C9 C8 119.8(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H11 119.9 . . ?
N7 C7 C8 123.0(2) . . ?
N7 C7 C4 115.6(2) . . ?
C8 C7 C4 121.4(2) . . ?
N6 C6 H6A 121.2 . . ?
N6 C6 H6B 115.0 . . ?
N6 C6 C25 117.5(5) . . ?
N6 C6 C25A 129.9(6) . . ?
C25 C6 H6A 121.2 . . ?
C25A C6 H6B 115.0 . . ?
C13 C8 C7 117.1(2) . . ?
C9 C8 C13 119.2(2) . . ?
C9 C8 C7 123.7(2) . . ?
N4 C4 C7 117.9(2) . . ?
N4 C4 H4 121.1 . . ?
C7 C4 H4 121.1 . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.5(3) . . ?
C11 C12 H12 119.8 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N11 C35 S3 179.3(3) . . ?
N3 C3 H3A 112(2) . . ?
N3 C3 H3B 109(2) . . ?
N3 C3 H3C 107(3) . . ?
H3A C3 H3B 110(3) . . ?
H3A C3 H3C 102(4) . . ?
H3B C3 H3C 117(4) . . ?
N7 C15 C14 122.9(2) . . ?
N7 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C16 N8 Co1 114.17(15) . . ?
C16 N8 C24 118.6(2) . . ?
C24 N8 Co1 127.19(16) . . ?
N8 C16 C5 116.1(2) . . ?
N8 C16 C17 122.9(2) . . ?
C17 C16 C5 121.0(2) . . ?
C18 C17 C16 123.7(2) . . ?
C18 C17 C22 118.6(2) . . ?
C22 C17 C16 117.6(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.8(2) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.3(2) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 119.6(2) . . ?
C23 C22 C17 117.9(2) . . ?
C23 C22 C21 122.4(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
N8 C24 C23 123.0(2) . . ?
N8 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C25 N9 C33 118.8(9) . . ?
N9 C25 C6 108.4(7) . . ?
N9 C25 C26 121.9(9) . . ?
C26 C25 C6 129.7(7) . . ?
C25 C26 C27 123.8(9) . . ?
C25 C26 C31 116.6(9) . . ?
C31 C26 C27 119.6(9) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(11) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(10) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(10) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 120.9(9) . . ?
C31 C30 H30 119.5 . . ?
C26 C31 C30 118.3(8) . . ?
C32 C31 C26 121.2(9) . . ?
C32 C31 C30 120.5(8) . . ?
C31 C32 H32 121.6 . . ?
C33 C32 C31 116.9(10) . . ?
C33 C32 H32 121.6 . . ?
N9 C33 H33 117.7 . . ?
C32 C33 N9 124.5(10) . . ?
C32 C33 H33 117.7 . . ?
C25A N9A C33A 118.5(7) . . ?
C6 C25A N9A 115.9(8) . . ?
C6 C25A C26A 120.8(8) . . ?
N9A C25A C26A 122.9(8) . . ?
C27A C26A C25A 124.8(9) . . ?
C31A C26A C25A 117.0(8) . . ?
C31A C26A C27A 118.3(9) . . ?
C26A C27A H27A 120.2 . . ?
C28A C27A C26A 119.5(10) . . ?
C28A C27A H27A 120.2 . . ?
C27A C28A H28A 118.4 . . ?
C27A C28A C29A 123.1(10) . . ?
C29A C28A H28A 118.4 . . ?
C28A C29A H29A 121.5 . . ?
C30A C29A C28A 117.0(9) . . ?
C30A C29A H29A 121.5 . . ?
C29A C30A H30A 118.7 . . ?
C29A C30A C31A 122.6(8) . . ?
C31A C30A H30A 118.7 . . ?
C30A C31A C26A 119.5(8) . . ?
C30A C31A C32A 121.0(8) . . ?
C32A C31A C26A 119.4(7) . . ?
C31A C32A H32A 120.8 . . ?
C33A C32A C31A 118.5(10) . . ?
C33A C32A H32A 120.8 . . ?
N9A C33A C32A 123.6(10) . . ?
N9A C33A H33A 118.2 . . ?
C32A C33A H33A 118.2 . . ?
H1 O1 H1 107.0 . 2_554 ?
C36 O2 H2 109.5 . . ?
O2 C36 H36A 109.5 . . ?
O2 C36 H36B 109.5 . . ?
O2 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C36 O2A H2AA 109.5 . . ?

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
Co1 N7 C7 C8 -178.47(18) . . . . ?
Co1 N7 C7 C4 1.7(3) . . . . ?
Co1 N7 C15 C14 176.9(2) . . . . ?
Co1 N4 N1 P1 33.9(3) . . . . ?
Co1 N4 N1 C1 -153.0(3) . . . . ?
Co1 N4 C4 C7 -14.1(3) . . . . ?
Co1 N5 C5 C16 10.4(3) . . . . ?
Co1 N5 N2 P1 -30.8(2) . . . . ?
Co1 N5 N2 C2 157.21(18) . . . . ?
Co1 N8 C16 C5 3.4(3) . . . . ?
Co1 N8 C16 C17 -176.38(17) . . . . ?
Co1 N8 C24 C23 175.91(19) . . . . ?
P1 N3 N6 C6 -159.3(2) . . . . ?
S1 P1 N2 N5 -173.54(14) . . . . ?
S1 P1 N2 C2 -1.9(2) . . . . ?
S1 P1 N1 N4 171.31(16) . . . . ?
S1 P1 N1 C1 -1.3(3) . . . . ?
S1 P1 N3 N6 68.81(18) . . . . ?
S1 P1 N3 C3 -77.3(2) . . . . ?
N7 C7 C8 C13 1.3(4) . . . . ?
N7 C7 C8 C9 -179.2(2) . . . . ?
N7 C7 C4 N4 8.6(4) . . . . ?
N5 C5 C16 N8 -9.5(3) . . . . ?
N5 C5 C16 C17 170.3(2) . . . . ?
C14 C13 C8 C9 177.0(2) . . . . ?
C14 C13 C8 C7 -3.5(4) . . . . ?
C14 C13 C12 C11 -177.6(3) . . . . ?
C5 N5 N2 P1 164.85(17) . . . . ?
C5 N5 N2 C2 -7.2(3) . . . . ?
C5 C16 C17 C18 -0.9(4) . . . . ?
C5 C16 C17 C22 -179.7(2) . . . . ?
N2 P1 N1 N4 -63.8(2) . . . . ?
N2 P1 N1 C1 123.6(3) . . . . ?
N2 P1 N3 N6 -55.30(18) . . . . ?
N2 P1 N3 C3 158.6(2) . . . . ?
N2 N5 C5 C16 176.51(19) . . . . ?
N1 P1 N2 N5 61.79(19) . . . . ?
N1 P1 N2 C2 -126.5(2) . . . . ?
N1 P1 N3 N6 -168.51(16) . . . . ?
N1 P1 N3 C3 45.4(3) . . . . ?
N1 N4 C4 C7 -177.3(2) . . . . ?
N3 P1 N2 N5 -45.63(19) . . . . ?
N3 P1 N2 C2 126.0(2) . . . . ?
N3 P1 N1 N4 44.4(2) . . . . ?
N3 P1 N1 C1 -128.2(3) . . . . ?
N3 N6 C6 C25 176.1(7) . . . . ?
N3 N6 C6 C25A -176.8(10) . . . . ?
N6 C6 C25 N9 162.7(8) . . . . ?
N6 C6 C25 C26 -17.5(16) . . . . ?
N6 C6 C25A N9A 161.6(8) . . . . ?
N6 C6 C25A C26A -24.6(18) . . . . ?
C10 C9 C8 C13 1.1(4) . . . . ?
C10 C9 C8 C7 -178.3(2) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
C13 C14 C15 N7 1.8(4) . . . . ?
C9 C10 C11 C12 -0.9(4) . . . . ?
C11 C10 C9 C8 0.2(4) . . . . ?
C7 N7 C15 C14 -4.0(4) . . . . ?
C6 C25 C26 C27 -2(2) . . . . ?
C6 C25 C26 C31 179.1(14) . . . . ?
C6 C25A C26A C27A 2(2) . . . . ?
C6 C25A C26A C31A -177.1(15) . . . . ?
C8 C13 C12 C11 1.1(4) . . . . ?
C8 C7 C4 N4 -171.2(2) . . . . ?
C4 N4 N1 P1 -164.8(2) . . . . ?
C4 N4 N1 C1 8.3(4) . . . . ?
C4 C7 C8 C13 -178.8(2) . . . . ?
C4 C7 C8 C9 0.6(4) . . . . ?
C12 C13 C8 C9 -1.7(4) . . . . ?
C12 C13 C8 C7 177.7(2) . . . . ?
C3 N3 N6 C6 -13.1(4) . . . . ?
C15 N7 C7 C8 2.4(4) . . . . ?
C15 N7 C7 C4 -177.5(2) . . . . ?
C15 C14 C13 C8 2.1(4) . . . . ?
C15 C14 C13 C12 -179.2(3) . . . . ?
N8 C16 C17 C18 178.9(2) . . . . ?
N8 C16 C17 C22 0.0(3) . . . . ?
C16 N8 C24 C23 -1.2(4) . . . . ?
C16 C17 C18 C19 -178.6(2) . . . . ?
C16 C17 C22 C21 178.0(2) . . . . ?
C16 C17 C22 C23 -1.1(3) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C17 C22 C23 C24 1.0(4) . . . . ?
C18 C17 C22 C21 -0.9(3) . . . . ?
C18 C17 C22 C23 180.0(2) . . . . ?
C18 C19 C20 C21 -0.7(4) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
C20 C21 C22 C17 0.8(4) . . . . ?
C20 C21 C22 C23 179.8(2) . . . . ?
C21 C22 C23 C24 -178.1(2) . . . . ?
C22 C17 C18 C19 0.2(4) . . . . ?
C22 C23 C24 N8 0.1(4) . . . . ?
C24 N8 C16 C5 -179.1(2) . . . . ?
C24 N8 C16 C17 1.1(4) . . . . ?
N9 C25 C26 C27 178(2) . . . . ?
N9 C25 C26 C31 -1.2(19) . . . . ?
C25 N9 C33 C32 4.0(18) . . . . ?
C25 C26 C27 C28 -177.7(18) . . . . ?
C25 C26 C31 C30 -178.1(11) . . . . ?
C25 C26 C31 C32 1.2(17) . . . . ?
C26 C27 C28 C29 -5(3) . . . . ?
C26 C31 C32 C33 1.1(16) . . . . ?
C27 C26 C31 C30 3(2) . . . . ?
C27 C26 C31 C32 -178.0(17) . . . . ?
C27 C28 C29 C30 4(3) . . . . ?
C28 C29 C30 C31 0(2) . . . . ?
C29 C30 C31 C26 -3.6(19) . . . . ?
C29 C30 C31 C32 177.1(13) . . . . ?
C30 C31 C32 C33 -179.6(10) . . . . ?
C31 C26 C27 C28 1(3) . . . . ?
C31 C32 C33 N9 -3.9(17) . . . . ?
C33 N9 C25 C6 178.5(9) . . . . ?
C33 N9 C25 C26 -1.3(18) . . . . ?
N9A C25A C26A C27A 175(2) . . . . ?
N9A C25A C26A C31A -3.8(19) . . . . ?
C25A N9A C33A C32A -0.5(19) . . . . ?
C25A C26A C27A C28A 177.4(17) . . . . ?
C25A C26A C31A C30A -179.2(11) . . . . ?
C25A C26A C31A C32A 3.8(17) . . . . ?
C26A C27A C28A C29A 4(3) . . . . ?
C26A C31A C32A C33A -2.4(18) . . . . ?
C27A C26A C31A C30A 2(2) . . . . ?
C27A C26A C31A C32A -175.4(16) . . . . ?
C27A C28A C29A C30A -2(3) . . . . ?
C28A C29A C30A C31A 0(2) . . . . ?
C29A C30A C31A C26A 0.3(18) . . . . ?
C29A C30A C31A C32A 177.2(11) . . . . ?
C30A C31A C32A C33A -179.3(11) . . . . ?
C31A C26A C27A C28A -3(3) . . . . ?
C31A C32A C33A N9A 0.7(19) . . . . ?
C33A N9A C25A C6 175.8(11) . . . . ?
C33A N9A C25A C26A 2.1(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
