# 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. 
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data_a
_database_code_depnum_ccdc_archive 'CCDC 2308558'
loop_
_audit_author_name
_audit_author_address
'madiha saqlain' 'beijing institute of technology'
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-07-17 downloaded from the CCDC.
;
_audit_creation_date             2024-05-25
_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         'C22 H29 Co N4 O11 P, 8(H2 O), 0.75(O)'
_chemical_formula_sum            'C22 H45 Co N4 O19.75 P'
_chemical_formula_weight         771.52
_chemical_absolute_configuration UNK
_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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.6235(16)
_cell_length_b                   14.122(2)
_cell_length_c                   17.971(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3457.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3819
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      23.83
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.825
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.4997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1264 before and 0.0768 after correction.
The Ratio of minimum to maximum transmission is 0.6706.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pinkish pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1004
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25118
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.736
_diffrn_reflns_theta_max         24.736
_diffrn_reflns_theta_min         2.366
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.780
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                4447
_reflns_number_total             5897
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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         0.885
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Flack x determined using 1587 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         5897
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.021
_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)+(0.0387P)²+1.9282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1115
_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, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O19) \\sim Ueq: with sigma of 0.2 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: O19(0.75)
4.a Free rotating group:
 O11(H11A), O3(H3A,H3B), O13(H13A,H13B), O7(H7A,H7B), O15(H15A,H15B), O2(H2A,
 H2B), O17(H17C,H17D), O9(H9A,H9B)
4.b Rotating group:
 O12(H12A,H12B), O14(H14A,H14B), O20(H20A,H20B)
4.c Ternary CH refined with riding coordinates:
 C14(H14), C22(H22), C9(H9)
4.d Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C17(H17A,H17B)
4.e Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C16(H16A), C18(H18), C20(H20), C11(H11), C13(H13), C7(H7),
 C15(H15), C19(H19), C5(H5)
4.f Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
4.g Idealised tetrahedral OH refined as rotating group:
 O16(H16)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.01838(5) 0.45783(6) 0.24645(5) 0.0233(2) Uani 1 1 d . . . . .
P1 P 0.03723(11) 0.51477(11) 0.42560(9) 0.0247(4) Uani 1 1 d . . . . .
O1 O 0.0321(3) 0.5367(3) 0.3424(2) 0.0265(9) Uani 1 1 d . . . . .
O4 O -0.1206(3) 0.6756(3) 0.5808(3) 0.0370(12) Uani 1 1 d . . . . .
O6 O -0.1984(3) 0.7837(3) 0.7708(3) 0.0392(12) Uani 1 1 d . . . . .
O8 O 0.1266(3) 0.5562(3) 0.4624(3) 0.0383(12) Uani 1 1 d . . . . .
O10 O 0.0240(3) 0.4094(3) 0.4403(2) 0.0309(10) Uani 1 1 d . . . . .
O12 O 0.0245(3) 0.3285(3) 0.3119(3) 0.0347(11) Uani 1 1 d . . . . .
H12A H 0.017689 0.341652 0.358542 0.052 Uiso 1 1 d R U . . .
H12B H 0.082432 0.304001 0.309236 0.052 Uiso 1 1 d R U . . .
O14 O 0.0061(3) 0.5722(3) 0.1692(3) 0.0387(12) Uani 1 1 d . . . . .
H14A H 0.056211 0.610471 0.173427 0.058 Uiso 1 1 d R U . . .
H14B H -0.043841 0.608165 0.180493 0.058 Uiso 1 1 d R U . . .
O16 O -0.3093(3) 0.7725(3) 0.5020(3) 0.0395(12) Uani 1 1 d . . . . .
H16 H -0.333613 0.824028 0.512067 0.059 Uiso 1 1 calc R U . . .
O18 O 0.1208(4) 0.8008(4) 0.8416(3) 0.0477(14) Uani 1 1 d . . . . .
N1 N 0.1736(3) 0.4621(4) 0.2325(3) 0.0261(12) Uani 1 1 d . . . . .
O20 O 0.0113(3) 0.3613(3) 0.1561(3) 0.0402(12) Uani 1 1 d . . . . .
H20A H -0.011172 0.389474 0.117841 0.060 Uiso 1 1 d R U . . .
H20B H -0.030917 0.318512 0.165539 0.060 Uiso 1 1 d R U . . .
O5 O -0.0583(3) 0.5594(3) 0.4630(3) 0.0353(11) Uani 1 1 d . . . . .
N4 N -0.0380(5) 0.7908(5) 0.8044(4) 0.0332(15) Uani 1 1 d . . . . .
O11 O -0.0972(4) 0.2106(4) 0.2060(3) 0.0516(15) Uani 1 1 d G . . . .
H11A H -0.147541 0.221418 0.232709 0.077 Uiso 1 1 d G U . . .
N2 N -0.0809(4) 0.7709(4) 0.6812(3) 0.0314(14) Uani 1 1 d . . . . .
N3 N 0.8608(3) 0.4574(4) 0.2526(3) 0.0276(11) Uani 1 1 d . . . . .
C1 C 0.3788(4) 0.4640(5) 0.2182(4) 0.0274(15) Uani 1 1 d . . . . .
C4 C -0.1118(5) 0.7815(4) 0.7539(4) 0.0311(15) Uani 1 1 d . . . . .
O3 O -0.1395(5) 0.3287(6) 0.5012(4) 0.0711(19) Uani 1 1 d G . . . .
H3A H -0.093175 0.368009 0.494218 0.107 Uiso 1 1 d G U . . .
H3B H -0.126151 0.302839 0.542669 0.107 Uiso 1 1 d G U . . .
C6 C 0.6555(4) 0.4618(4) 0.2588(4) 0.0273(14) Uani 1 1 d . . . . .
O13 O -0.3361(4) 0.3102(5) 0.6521(4) 0.0670(18) Uani 1 1 d G . . . .
H13A H -0.344395 0.316248 0.605457 0.100 Uiso 1 1 d G U . . .
H13B H -0.287544 0.272885 0.656201 0.100 Uiso 1 1 d G U . . .
O7 O 0.1485(4) 0.6991(5) 0.1194(4) 0.076(2) Uani 1 1 d G . . . .
H7A H 0.197450 0.695782 0.148630 0.115 Uiso 1 1 d G U . . .
H7B H 0.166718 0.722904 0.078122 0.115 Uiso 1 1 d G U . . .
C8 C 0.8057(4) 0.4665(5) 0.1912(4) 0.0295(16) Uani 1 1 d . . . . .
H8 H 0.837360 0.470010 0.145424 0.035 Uiso 1 1 calc R U . . .
C10 C -0.1640(5) 0.8323(5) 0.5667(4) 0.0368(18) Uani 1 1 d . . . . .
H10A H -0.101185 0.861086 0.555274 0.044 Uiso 1 1 calc R U . . .
H10B H -0.208694 0.880705 0.584588 0.044 Uiso 1 1 calc R U . . .
C12 C 0.4851(4) 0.4647(4) 0.2090(4) 0.0303(15) Uani 1 1 d . . . . .
H12 H 0.510027 0.466120 0.160887 0.036 Uiso 1 1 calc R U . . .
C14 C -0.1614(4) 0.6821(5) 0.5063(4) 0.0269(15) Uani 1 1 d . . . . .
H14 H -0.214466 0.635554 0.501946 0.032 Uiso 1 1 calc R U . . .
O15 O 0.2896(5) 0.4403(5) 0.4874(5) 0.080(2) Uani 1 1 d G . . . .
H15A H 0.235545 0.470270 0.488322 0.120 Uiso 1 1 d G U . . .
H15B H 0.256869 0.388935 0.485734 0.120 Uiso 1 1 d G U . . .
C16 C 0.7059(4) 0.4710(5) 0.1923(4) 0.0292(16) Uani 1 1 d . . . . .
H16A H 0.671452 0.480388 0.148278 0.035 Uiso 1 1 calc R U . . .
C18 C 0.2331(4) 0.4534(5) 0.2920(4) 0.0338(17) Uani 1 1 d . . . . .
H18 H 0.204331 0.446270 0.338620 0.041 Uiso 1 1 calc R U . . .
C20 C 0.0172(5) 0.7719(5) 0.6627(4) 0.0334(16) Uani 1 1 d . . . . .
H20 H 0.034491 0.764173 0.613031 0.040 Uiso 1 1 calc R U . . .
C22 C -0.1529(5) 0.7535(5) 0.6226(4) 0.0315(16) Uani 1 1 d . . . . .
H22 H -0.216853 0.739209 0.645006 0.038 Uiso 1 1 calc R U . . .
C11 C 0.2169(4) 0.4708(5) 0.1669(4) 0.0282(15) Uani 1 1 d . . . . .
H11 H 0.177316 0.477083 0.125024 0.034 Uiso 1 1 calc R U . . .
C3 C 0.0896(5) 0.7837(5) 0.7132(4) 0.0351(18) Uani 1 1 d . . . . .
C13 C 0.5486(4) 0.4634(5) 0.2652(4) 0.0324(16) Uani 1 1 d . . . . .
H13 H 0.522503 0.463471 0.312994 0.039 Uiso 1 1 calc R U . . .
C7 C 0.3175(4) 0.4711(5) 0.1569(4) 0.0304(16) Uani 1 1 d . . . . .
H7 H 0.343937 0.476051 0.109389 0.036 Uiso 1 1 calc R U . . .
C15 C 0.3331(4) 0.4544(6) 0.2878(4) 0.0333(17) Uani 1 1 d . . . . .
H15 H 0.370731 0.448757 0.330747 0.040 Uiso 1 1 calc R U . . .
C2 C 0.0621(6) 0.7924(5) 0.7893(4) 0.0317(17) Uani 1 1 d . . . . .
C17 C -0.0828(5) 0.6565(5) 0.4515(4) 0.0320(16) Uani 1 1 d . . . . .
H17A H -0.106349 0.665922 0.401096 0.038 Uiso 1 1 calc R U . . .
H17B H -0.025511 0.696089 0.459022 0.038 Uiso 1 1 calc R U . . .
C9 C -0.2061(4) 0.7810(4) 0.4993(4) 0.0298(16) Uani 1 1 d . . . . .
H9 H -0.185112 0.811641 0.453026 0.036 Uiso 1 1 calc R U . . .
C19 C 0.7114(4) 0.4512(5) 0.3231(4) 0.0347(17) Uani 1 1 d . . . . .
H19 H 0.681364 0.444210 0.369206 0.042 Uiso 1 1 calc R U . . .
O2 O 0.1120(6) 0.3057(6) 0.5509(3) 0.092(2) Uani 1 1 d G . . . .
H2A H 0.084650 0.336993 0.516317 0.137 Uiso 1 1 d G U . . .
H2B H 0.105739 0.246740 0.542393 0.137 Uiso 1 1 d G U . . .
O17 O -0.0689(6) 0.3851(6) 0.0208(4) 0.093(2) Uani 1 1 d G . . . .
H17C H -0.081685 0.426989 -0.011699 0.139 Uiso 1 1 d G U . . .
H17D H -0.107736 0.339722 0.010727 0.139 Uiso 1 1 d G U . . .
C5 C 0.8135(4) 0.4512(6) 0.3169(4) 0.0368(18) Uani 1 1 d . . . . .
H5 H 0.850467 0.446760 0.360260 0.044 Uiso 1 1 calc R U . . .
C21 C 0.1956(5) 0.7855(5) 0.6913(4) 0.0387(18) Uani 1 1 d . . . . .
H21A H 0.229402 0.733971 0.714906 0.058 Uiso 1 1 calc R U . . .
H21B H 0.224428 0.844396 0.706770 0.058 Uiso 1 1 calc R U . . .
H21C H 0.201052 0.779442 0.638283 0.058 Uiso 1 1 calc R U . . .
O9 O 0.0109(7) 0.5517(11) -0.0501(5) 0.167(5) Uani 1 1 d G . . . .
H9A H -0.035361 0.578119 -0.026165 0.250 Uiso 1 1 d G U . . .
H9B H 0.062371 0.565016 -0.025479 0.250 Uiso 1 1 d G U . . .
O19 O -0.3356(7) 0.3744(7) 0.5094(6) 0.100(3) Uani 0.75 1 d . U P . .
H4 H -0.052(8) 0.793(7) 0.844(6) 0.10(4) Uiso 1 1 d . . . . .
H11B H -0.052(9) 0.165(8) 0.185(7) 0.13(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.061(4) . ?
Co1 O12 2.174(4) . ?
Co1 O14 2.137(5) . ?
Co1 N1 2.130(4) . ?
Co1 O20 2.122(4) . ?
Co1 N3 2.150(4) 1_455 ?
P1 O1 1.529(4) . ?
P1 O8 1.505(5) . ?
P1 O10 1.523(4) . ?
P1 O5 1.595(4) . ?
O4 C14 1.453(8) . ?
O4 C22 1.404(8) . ?
O6 C4 1.218(7) . ?
O12 H12A 0.8633 . ?
O12 H12B 0.8628 . ?
O14 H14A 0.8740 . ?
O14 H14B 0.8732 . ?
O16 H16 0.8200 . ?
O16 C9 1.413(7) . ?
O18 C2 1.240(8) . ?
N1 C18 1.348(8) . ?
N1 C11 1.324(8) . ?
O20 H20A 0.8514 . ?
O20 H20B 0.8513 . ?
O5 C17 1.427(8) . ?
N4 C4 1.361(9) . ?
N4 C2 1.391(10) . ?
N4 H4 0.74(10) . ?
O11 H11A 0.8501 . ?
O11 H11B 0.97(12) . ?
N2 C4 1.382(8) . ?
N2 C20 1.377(9) . ?
N2 C22 1.459(8) . ?
N3 C8 1.341(8) . ?
N3 C5 1.325(8) . ?
C1 C12 1.457(8) . ?
C1 C7 1.385(9) . ?
C1 C15 1.403(9) . ?
O3 H3A 0.8496 . ?
O3 H3B 0.8499 . ?
C6 C16 1.384(9) . ?
C6 C13 1.461(8) . ?
C6 C19 1.392(9) . ?
O13 H13A 0.8503 . ?
O13 H13B 0.8497 . ?
O7 H7A 0.8502 . ?
O7 H7B 0.8506 . ?
C8 H8 0.9300 . ?
C8 C16 1.362(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C22 1.507(9) . ?
C10 C9 1.522(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.329(8) . ?
C14 H14 0.9800 . ?
C14 C17 1.498(9) . ?
C14 C9 1.529(9) . ?
O15 H15A 0.8500 . ?
O15 H15B 0.8521 . ?
C16 H16A 0.9300 . ?
C18 H18 0.9300 . ?
C18 C15 1.365(8) . ?
C20 H20 0.9300 . ?
C20 C3 1.350(9) . ?
C22 H22 0.9800 . ?
C11 H11 0.9300 . ?
C11 C7 1.382(8) . ?
C3 C2 1.424(9) . ?
C3 C21 1.497(10) . ?
C13 H13 0.9300 . ?
C7 H7 0.9300 . ?
C15 H15 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C9 H9 0.9800 . ?
C19 H19 0.9300 . ?
C19 C5 1.396(8) . ?
O2 H2A 0.8494 . ?
O2 H2B 0.8507 . ?
O17 H17C 0.8496 . ?
O17 H17D 0.8508 . ?
C5 H5 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
O9 H9A 0.8500 . ?
O9 H9B 0.8500 . ?

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 O12 89.88(17) . . ?
O1 Co1 O14 98.17(17) . . ?
O1 Co1 N1 89.62(17) . . ?
O1 Co1 O20 172.43(18) . . ?
O1 Co1 N3 92.81(19) . 1_455 ?
O14 Co1 O12 171.79(18) . . ?
O14 Co1 N3 87.57(19) . 1_455 ?
N1 Co1 O12 92.8(2) . . ?
N1 Co1 O14 88.82(19) . . ?
N1 Co1 N3 175.9(2) . 1_455 ?
O20 Co1 O12 82.89(19) . . ?
O20 Co1 O14 89.12(18) . . ?
O20 Co1 N1 88.47(18) . . ?
O20 Co1 N3 89.54(19) . 1_455 ?
N3 Co1 O12 90.46(19) 1_455 . ?
O1 P1 O5 107.2(2) . . ?
O8 P1 O1 112.9(3) . . ?
O8 P1 O10 113.5(3) . . ?
O8 P1 O5 108.8(2) . . ?
O10 P1 O1 111.3(3) . . ?
O10 P1 O5 102.5(3) . . ?
P1 O1 Co1 135.4(3) . . ?
C22 O4 C14 108.9(5) . . ?
Co1 O12 H12A 109.9 . . ?
Co1 O12 H12B 110.0 . . ?
H12A O12 H12B 103.8 . . ?
Co1 O14 H14A 110.4 . . ?
Co1 O14 H14B 110.4 . . ?
H14A O14 H14B 103.2 . . ?
C9 O16 H16 109.5 . . ?
C18 N1 Co1 120.0(4) . . ?
C11 N1 Co1 123.4(4) . . ?
C11 N1 C18 116.5(5) . . ?
Co1 O20 H20A 109.5 . . ?
Co1 O20 H20B 109.6 . . ?
H20A O20 H20B 104.4 . . ?
C17 O5 P1 120.7(4) . . ?
C4 N4 C2 126.6(6) . . ?
C4 N4 H4 117(9) . . ?
C2 N4 H4 116(9) . . ?
H11A O11 H11B 148.3 . . ?
C4 N2 C22 119.7(5) . . ?
C20 N2 C4 121.5(6) . . ?
C20 N2 C22 118.8(5) . . ?
C8 N3 Co1 121.1(4) . 1_655 ?
C5 N3 Co1 122.0(4) . 1_655 ?
C5 N3 C8 116.9(5) . . ?
C7 C1 C12 120.6(6) . . ?
C7 C1 C15 116.6(5) . . ?
C15 C1 C12 122.8(6) . . ?
O6 C4 N4 123.1(6) . . ?
O6 C4 N2 122.3(7) . . ?
N4 C4 N2 114.6(6) . . ?
H3A O3 H3B 104.5 . . ?
C16 C6 C13 124.1(6) . . ?
C16 C6 C19 117.0(5) . . ?
C19 C6 C13 118.9(6) . . ?
H13A O13 H13B 104.5 . . ?
H7A O7 H7B 109.4 . . ?
N3 C8 H8 118.3 . . ?
N3 C8 C16 123.4(6) . . ?
C16 C8 H8 118.3 . . ?
H10A C10 H10B 109.2 . . ?
C22 C10 H10A 111.3 . . ?
C22 C10 H10B 111.3 . . ?
C22 C10 C9 102.6(5) . . ?
C9 C10 H10A 111.3 . . ?
C9 C10 H10B 111.3 . . ?
C1 C12 H12 117.9 . . ?
C13 C12 C1 124.1(6) . . ?
C13 C12 H12 117.9 . . ?
O4 C14 H14 108.2 . . ?
O4 C14 C17 108.5(5) . . ?
O4 C14 C9 106.6(5) . . ?
C17 C14 H14 108.2 . . ?
C17 C14 C9 116.8(5) . . ?
C9 C14 H14 108.2 . . ?
H15A O15 H15B 88.3 . . ?
C6 C16 H16A 119.9 . . ?
C8 C16 C6 120.3(6) . . ?
C8 C16 H16A 119.9 . . ?
N1 C18 H18 118.1 . . ?
N1 C18 C15 123.7(6) . . ?
C15 C18 H18 118.1 . . ?
N2 C20 H20 118.4 . . ?
C3 C20 N2 123.3(6) . . ?
C3 C20 H20 118.4 . . ?
O4 C22 N2 107.9(5) . . ?
O4 C22 C10 104.7(5) . . ?
O4 C22 H22 109.7 . . ?
N2 C22 C10 115.1(6) . . ?
N2 C22 H22 109.7 . . ?
C10 C22 H22 109.7 . . ?
N1 C11 H11 118.1 . . ?
N1 C11 C7 123.9(6) . . ?
C7 C11 H11 118.1 . . ?
C20 C3 C2 117.6(7) . . ?
C20 C3 C21 122.0(7) . . ?
C2 C3 C21 120.3(7) . . ?
C6 C13 H13 116.9 . . ?
C12 C13 C6 126.1(6) . . ?
C12 C13 H13 116.9 . . ?
C1 C7 H7 120.2 . . ?
C11 C7 C1 119.6(6) . . ?
C11 C7 H7 120.2 . . ?
C1 C15 H15 120.2 . . ?
C18 C15 C1 119.6(6) . . ?
C18 C15 H15 120.2 . . ?
O18 C2 N4 119.1(7) . . ?
O18 C2 C3 124.6(7) . . ?
N4 C2 C3 116.4(7) . . ?
O5 C17 C14 107.7(5) . . ?
O5 C17 H17A 110.2 . . ?
O5 C17 H17B 110.2 . . ?
C14 C17 H17A 110.2 . . ?
C14 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
O16 C9 C10 112.8(5) . . ?
O16 C9 C14 108.4(5) . . ?
O16 C9 H9 110.9 . . ?
C10 C9 C14 102.7(5) . . ?
C10 C9 H9 110.9 . . ?
C14 C9 H9 110.9 . . ?
C6 C19 H19 120.7 . . ?
C6 C19 C5 118.7(6) . . ?
C5 C19 H19 120.7 . . ?
H2A O2 H2B 109.5 . . ?
H17C O17 H17D 104.5 . . ?
N3 C5 C19 123.6(6) . . ?
N3 C5 H5 118.2 . . ?
C19 C5 H5 118.2 . . ?
C3 C21 H21A 109.5 . . ?
C3 C21 H21B 109.5 . . ?
C3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H9A O9 H9B 104.5 . . ?

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 N1 C18 C15 179.3(6) . . . . ?
Co1 N1 C11 C7 -178.2(5) . . . . ?
Co1 N3 C8 C16 -176.9(6) 1_655 . . . ?
Co1 N3 C5 C19 179.7(6) 1_655 . . . ?
P1 O5 C17 C14 -167.6(4) . . . . ?
O1 P1 O5 C17 -52.7(5) . . . . ?
O4 C14 C17 O5 65.1(6) . . . . ?
O4 C14 C9 O16 -106.2(6) . . . . ?
O4 C14 C9 C10 13.4(6) . . . . ?
O8 P1 O1 Co1 125.4(3) . . . . ?
O8 P1 O5 C17 69.6(5) . . . . ?
O10 P1 O1 Co1 -3.6(4) . . . . ?
O10 P1 O5 C17 -169.9(5) . . . . ?
N1 C18 C15 C1 -0.7(12) . . . . ?
N1 C11 C7 C1 -1.4(11) . . . . ?
O5 P1 O1 Co1 -114.9(3) . . . . ?
N2 C20 C3 C2 2.0(11) . . . . ?
N2 C20 C3 C21 -179.4(6) . . . . ?
N3 C8 C16 C6 -3.0(11) . . . . ?
C1 C12 C13 C6 178.5(6) . . . . ?
C4 N4 C2 O18 -179.6(6) . . . . ?
C4 N4 C2 C3 0.2(11) . . . . ?
C4 N2 C20 C3 -0.3(11) . . . . ?
C4 N2 C22 O4 -130.4(6) . . . . ?
C4 N2 C22 C10 113.2(7) . . . . ?
C6 C19 C5 N3 -2.6(12) . . . . ?
C8 N3 C5 C19 1.9(11) . . . . ?
C12 C1 C7 C11 -179.6(6) . . . . ?
C12 C1 C15 C18 -179.4(7) . . . . ?
C14 O4 C22 N2 -154.3(5) . . . . ?
C14 O4 C22 C10 -31.3(7) . . . . ?
C16 C6 C13 C12 6.8(11) . . . . ?
C16 C6 C19 C5 0.5(10) . . . . ?
C18 N1 C11 C7 0.1(10) . . . . ?
C20 N2 C4 O6 177.7(6) . . . . ?
C20 N2 C4 N4 -1.3(10) . . . . ?
C20 N2 C22 O4 46.7(8) . . . . ?
C20 N2 C22 C10 -69.7(8) . . . . ?
C20 C3 C2 O18 177.9(7) . . . . ?
C20 C3 C2 N4 -1.9(11) . . . . ?
C22 O4 C14 C17 137.6(5) . . . . ?
C22 O4 C14 C9 11.0(6) . . . . ?
C22 N2 C4 O6 -5.4(10) . . . . ?
C22 N2 C4 N4 175.6(6) . . . . ?
C22 N2 C20 C3 -177.3(7) . . . . ?
C22 C10 C9 O16 85.5(7) . . . . ?
C22 C10 C9 C14 -30.9(6) . . . . ?
C11 N1 C18 C15 0.9(10) . . . . ?
C13 C6 C16 C8 -178.4(7) . . . . ?
C13 C6 C19 C5 -179.0(7) . . . . ?
C7 C1 C12 C13 176.1(7) . . . . ?
C7 C1 C15 C18 -0.6(11) . . . . ?
C15 C1 C12 C13 -5.1(11) . . . . ?
C15 C1 C7 C11 1.5(11) . . . . ?
C2 N4 C4 O6 -177.6(7) . . . . ?
C2 N4 C4 N2 1.4(10) . . . . ?
C17 C14 C9 O16 132.4(6) . . . . ?
C17 C14 C9 C10 -108.0(6) . . . . ?
C9 C10 C22 O4 38.8(6) . . . . ?
C9 C10 C22 N2 157.0(5) . . . . ?
C9 C14 C17 O5 -174.5(5) . . . . ?
C19 C6 C16 C8 2.1(10) . . . . ?
C19 C6 C13 C12 -173.8(7) . . . . ?
C5 N3 C8 C16 0.9(10) . . . . ?
C21 C3 C2 O18 -0.8(12) . . . . ?
C21 C3 C2 N4 179.4(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
