# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-2(2H2O)
_database_code_depnum_ccdc_archive 'CCDC 2158580'
loop_
_audit_author_name
_audit_author_address
'Songsong BAO'
;Nanjing University
China
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C9 H25 Co2 N3 O12 P3, 2(H2 O)'
_chemical_formula_sum            'C9 H29 Co2 N3 O14 P3'
_chemical_formula_weight         614.12

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'

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

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

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

_cell_length_a                   7.812(3)
_cell_length_b                   10.859(4)
_cell_length_c                   12.709(5)
_cell_angle_alpha                89.402(15)
_cell_angle_beta                 72.201(9)
_cell_angle_gamma                79.402(11)
_cell_volume                     1007.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    2049
_cell_measurement_theta_min      2.608
_cell_measurement_theta_max      27.353

_exptl_crystal_description       'narrow sheet-like'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.024
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.962
_shelx_estimated_absorpt_T_min   0.757
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5414
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 with TXS'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 4K
_diffrn_reflns_number            7035
_diffrn_reflns_av_unetI/netI     0.0988
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.485
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             4511
_reflns_number_gt                3141
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX 3'
_computing_cell_refinement       'APEX 3'
_computing_data_reduction        "'APEX 3"
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0555P)²+2.4682P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4511
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0633
_refine_ls_wR_factor_ref         0.1454
_refine_ls_wR_factor_gt          0.1329
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.70307(10) 0.70786(8) 0.72610(6) 0.0116(2) Uani 1 1 d . . . . .
Co2 Co 0.89343(10) 0.56924(8) 1.12272(6) 0.0134(2) Uani 1 1 d . . . . .
P1 P 0.8539(2) 0.72937(17) 0.91269(12) 0.0141(3) Uani 1 1 d . . . . .
P2 P 0.5172(2) 0.48715(17) 0.75518(12) 0.0146(3) Uani 1 1 d . . . . .
P3 P 0.9875(2) 0.70171(16) 0.50776(11) 0.0132(3) Uani 1 1 d . . . . .
O1 O 0.9017(5) 0.7097(4) 0.7855(3) 0.0137(9) Uani 1 1 d . . . . .
O2 O 0.9282(5) 0.6091(4) 0.9595(3) 0.0168(9) Uani 1 1 d . . . . .
O3 O 0.9074(6) 0.8450(5) 0.9452(3) 0.0242(11) Uani 1 1 d . . . . .
O4 O 0.6603(5) 0.5471(4) 0.7875(3) 0.0163(9) Uani 1 1 d . . . . .
O5 O 0.3441(5) 0.4942(4) 0.8520(3) 0.0156(9) Uani 1 1 d . . . . .
O6 O 0.5926(5) 0.3542(4) 0.7050(3) 0.0198(10) Uani 1 1 d . . . . .
O7 O 0.8785(5) 0.6221(4) 0.5927(3) 0.0141(9) Uani 1 1 d . . . . .
O8 O 1.1948(5) 0.6622(4) 0.4882(3) 0.0185(10) Uani 1 1 d . . . . .
H8C H 1.250541 0.660397 0.420139 0.028 Uiso 1 1 calc R U . . .
O9 O 0.9406(6) 0.7129(5) 0.4015(3) 0.0194(10) Uani 1 1 d . . . . .
O1W O 0.7091(6) 0.7495(5) 1.1876(4) 0.0253(11) Uani 1 1 d . . . . .
H1WA H 0.731392 0.812448 1.223980 0.038 Uiso 1 1 d R U . . .
H1WB H 0.606082 0.722908 1.225690 0.038 Uiso 1 1 d R U . . .
O2W O 0.8884(6) 0.5290(4) 1.2830(3) 0.0168(9) Uani 1 1 d . . . . .
H2WA H 0.951663 0.451177 1.284284 0.025 Uiso 1 1 d R U . . .
H2WB H 0.917493 0.586467 1.321774 0.025 Uiso 1 1 d R U . . .
O3W O 1.1417(7) 0.6302(6) 1.1084(4) 0.0382(14) Uani 1 1 d . . . . .
H3WA H 1.203901 0.572896 1.141640 0.057 Uiso 1 1 d R U . . .
H3WB H 1.138991 0.709536 1.129558 0.057 Uiso 1 1 d R U . . .
O5W O 0.8125(7) 0.9204(5) 0.3180(4) 0.0358(13) Uani 1 1 d . . . . .
H5WA H 0.858246 0.858569 0.355169 0.054 Uiso 1 1 d R U . . .
H5WB H 0.898236 0.942099 0.259319 0.054 Uiso 1 1 d R U . . .
O4W O 0.9643(7) 1.0809(5) 0.8899(4) 0.0382(14) Uani 1 1 d . . . . .
H4WA H 1.017808 1.110165 0.935361 0.057 Uiso 1 1 d R U . . .
H4WB H 0.948938 1.001305 0.902191 0.057 Uiso 1 1 d R U . . .
C1 C 0.3518(8) 0.7746(7) 0.8733(5) 0.0239(15) Uani 1 1 d . . . . .
H1A H 0.257405 0.837006 0.926453 0.029 Uiso 1 1 calc R U . . .
H1B H 0.342920 0.690052 0.901837 0.029 Uiso 1 1 calc R U . . .
C2 C 0.3223(8) 0.7818(7) 0.7607(5) 0.0205(14) Uani 1 1 d . . . . .
H2A H 0.291498 0.870770 0.743737 0.025 Uiso 1 1 calc R U . . .
H2B H 0.218093 0.741281 0.761869 0.025 Uiso 1 1 calc R U . . .
C3 C 0.5289(8) 0.7919(6) 0.5714(5) 0.0163(13) Uani 1 1 d . . . . .
H3A H 0.415216 0.817761 0.551121 0.020 Uiso 1 1 calc R U . . .
H3B H 0.622499 0.741467 0.508345 0.020 Uiso 1 1 calc R U . . .
C4 C 0.5974(8) 0.9079(6) 0.5985(5) 0.0185(13) Uani 1 1 d . . . . .
H4B H 0.654892 0.947252 0.529193 0.022 Uiso 1 1 calc R U . . .
H4A H 0.492865 0.970195 0.644658 0.022 Uiso 1 1 calc R U . . .
C5 C 0.7060(9) 0.9598(6) 0.7525(5) 0.0183(13) Uani 1 1 d . . . . .
H5A H 0.683994 1.046574 0.728142 0.022 Uiso 1 1 calc R U . . .
H5B H 0.815824 0.948050 0.777622 0.022 Uiso 1 1 calc R U . . .
C6 C 0.5418(9) 0.9385(6) 0.8464(5) 0.0222(14) Uani 1 1 d . . . . .
H6B H 0.544679 0.976775 0.916020 0.027 Uiso 1 1 calc R U . . .
H6A H 0.428255 0.980094 0.831541 0.027 Uiso 1 1 calc R U . . .
C7 C 0.6042(8) 0.7500(6) 0.9551(5) 0.0172(13) Uani 1 1 d . . . . .
H7B H 0.566098 0.668566 0.974826 0.021 Uiso 1 1 calc R U . . .
H7A H 0.549331 0.808906 1.020734 0.021 Uiso 1 1 calc R U . . .
C8 C 0.4820(8) 0.5865(6) 0.6447(5) 0.0180(13) Uani 1 1 d . . . . .
H8B H 0.576651 0.555141 0.573891 0.022 Uiso 1 1 calc R U . . .
H8A H 0.360426 0.584545 0.636636 0.022 Uiso 1 1 calc R U . . .
C9 C 0.9267(8) 0.8527(6) 0.5836(5) 0.0180(13) Uani 1 1 d . . . . .
H9B H 1.012172 0.856880 0.626583 0.022 Uiso 1 1 calc R U . . .
H9A H 0.936757 0.920917 0.531073 0.022 Uiso 1 1 calc R U . . .
N1 N 0.5398(6) 0.8015(5) 0.8598(4) 0.0164(11) Uani 1 1 d . . . . .
N2 N 0.4931(7) 0.7170(5) 0.6713(4) 0.0178(11) Uani 1 1 d . . . . .
N3 N 0.7357(7) 0.8693(5) 0.6600(4) 0.0151(11) 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 O1 1.925(4) . ?
Co1 O7 1.940(4) . ?
Co1 N1 1.945(5) . ?
Co1 O4 1.948(4) . ?
Co1 N2 1.955(5) . ?
Co1 N3 1.961(5) . ?
Co2 O5 2.030(4) 2_667 ?
Co2 O2 2.060(4) . ?
Co2 O2W 2.069(4) . ?
Co2 O3W 2.118(5) . ?
Co2 O1W 2.203(5) . ?
Co2 O2 2.223(5) 2_767 ?
P1 O3 1.494(5) . ?
P1 O2 1.521(5) . ?
P1 O1 1.551(4) . ?
P1 C7 1.828(6) . ?
P2 O5 1.515(4) . ?
P2 O6 1.522(5) . ?
P2 O4 1.548(4) . ?
P2 C8 1.818(6) . ?
P3 O9 1.501(4) . ?
P3 O7 1.525(4) . ?
P3 O8 1.539(4) . ?
P3 C9 1.819(7) . ?
O8 H8C 0.8400 . ?
O1W H1WA 0.9002 . ?
O1W H1WB 0.9000 . ?
O2W H2WA 0.8999 . ?
O2W H2WB 0.9000 . ?
O3W H3WA 0.9001 . ?
O3W H3WB 0.9000 . ?
O5W H5WA 0.9000 . ?
O5W H5WB 0.8999 . ?
O4W H4WA 0.9001 . ?
O4W H4WB 0.9001 . ?
C1 N1 1.508(7) . ?
C1 C2 1.517(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.520(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.483(7) . ?
C3 C4 1.537(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N3 1.516(8) . ?
C4 H4B 0.9900 . ?
C4 H4A 0.9900 . ?
C5 N3 1.476(7) . ?
C5 C6 1.513(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N1 1.498(9) . ?
C6 H6B 0.9900 . ?
C6 H6A 0.9900 . ?
C7 N1 1.512(8) . ?
C7 H7B 0.9900 . ?
C7 H7A 0.9900 . ?
C8 N2 1.484(8) . ?
C8 H8B 0.9900 . ?
C8 H8A 0.9900 . ?
C9 N3 1.490(7) . ?
C9 H9B 0.9900 . ?
C9 H9A 0.9900 . ?

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 O7 88.92(17) . . ?
O1 Co1 N1 87.99(19) . . ?
O7 Co1 N1 175.9(2) . . ?
O1 Co1 O4 92.83(18) . . ?
O7 Co1 O4 90.21(18) . . ?
N1 Co1 O4 92.7(2) . . ?
O1 Co1 N2 176.1(2) . . ?
O7 Co1 N2 94.40(19) . . ?
N1 Co1 N2 88.6(2) . . ?
O4 Co1 N2 89.3(2) . . ?
O1 Co1 N3 90.4(2) . . ?
O7 Co1 N3 89.51(19) . . ?
N1 Co1 N3 87.8(2) . . ?
O4 Co1 N3 176.7(2) . . ?
N2 Co1 N3 87.5(2) . . ?
O5 Co2 O2 95.93(16) 2_667 . ?
O5 Co2 O2W 89.91(16) 2_667 . ?
O2 Co2 O2W 173.79(16) . . ?
O5 Co2 O3W 175.56(18) 2_667 . ?
O2 Co2 O3W 88.44(18) . . ?
O2W Co2 O3W 85.69(18) . . ?
O5 Co2 O1W 83.65(18) 2_667 . ?
O2 Co2 O1W 94.16(18) . . ?
O2W Co2 O1W 88.56(17) . . ?
O3W Co2 O1W 96.8(2) . . ?
O5 Co2 O2 94.73(17) 2_667 2_767 ?
O2 Co2 O2 80.07(19) . 2_767 ?
O2W Co2 O2 97.40(16) . 2_767 ?
O3W Co2 O2 85.3(2) . 2_767 ?
O1W Co2 O2 173.83(16) . 2_767 ?
O3 P1 O2 115.1(3) . . ?
O3 P1 O1 112.6(2) . . ?
O2 P1 O1 109.3(2) . . ?
O3 P1 C7 109.5(3) . . ?
O2 P1 C7 108.4(3) . . ?
O1 P1 C7 100.9(2) . . ?
O5 P2 O6 111.9(2) . . ?
O5 P2 O4 111.1(2) . . ?
O6 P2 O4 113.1(3) . . ?
O5 P2 C8 112.5(3) . . ?
O6 P2 C8 107.2(3) . . ?
O4 P2 C8 100.5(3) . . ?
O9 P3 O7 115.0(2) . . ?
O9 P3 O8 112.4(2) . . ?
O7 P3 O8 111.7(2) . . ?
O9 P3 C9 111.1(3) . . ?
O7 P3 C9 101.5(2) . . ?
O8 P3 C9 104.1(3) . . ?
P1 O1 Co1 117.7(2) . . ?
P1 O2 Co2 128.5(3) . . ?
P1 O2 Co2 131.6(2) . 2_767 ?
Co2 O2 Co2 99.93(19) . 2_767 ?
P2 O4 Co1 116.9(2) . . ?
P2 O5 Co2 134.6(2) . 2_667 ?
P3 O7 Co1 117.5(3) . . ?
P3 O8 H8C 109.5 . . ?
Co2 O1W H1WA 127.5 . . ?
Co2 O1W H1WB 100.8 . . ?
H1WA O1W H1WB 112.5 . . ?
Co2 O2W H2WA 110.0 . . ?
Co2 O2W H2WB 117.0 . . ?
H2WA O2W H2WB 112.9 . . ?
Co2 O3W H3WA 105.8 . . ?
Co2 O3W H3WB 119.8 . . ?
H3WA O3W H3WB 112.8 . . ?
H5WA O5W H5WB 113.0 . . ?
H4WA O4W H4WB 112.8 . . ?
N1 C1 C2 107.7(5) . . ?
N1 C1 H1A 110.2 . . ?
C2 C1 H1A 110.2 . . ?
N1 C1 H1B 110.2 . . ?
C2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
C1 C2 N2 110.8(5) . . ?
C1 C2 H2A 109.5 . . ?
N2 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N2 C3 C4 107.6(5) . . ?
N2 C3 H3A 110.2 . . ?
C4 C3 H3A 110.2 . . ?
N2 C3 H3B 110.2 . . ?
C4 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
N3 C4 C3 109.5(5) . . ?
N3 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
N3 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
H4B C4 H4A 108.2 . . ?
N3 C5 C6 108.7(5) . . ?
N3 C5 H5A 110.0 . . ?
C6 C5 H5A 110.0 . . ?
N3 C5 H5B 110.0 . . ?
C6 C5 H5B 110.0 . . ?
H5A C5 H5B 108.3 . . ?
N1 C6 C5 111.5(5) . . ?
N1 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
N1 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
H6B C6 H6A 108.0 . . ?
N1 C7 P1 108.4(4) . . ?
N1 C7 H7B 110.0 . . ?
P1 C7 H7B 110.0 . . ?
N1 C7 H7A 110.0 . . ?
P1 C7 H7A 110.0 . . ?
H7B C7 H7A 108.4 . . ?
N2 C8 P2 109.3(4) . . ?
N2 C8 H8B 109.8 . . ?
P2 C8 H8B 109.8 . . ?
N2 C8 H8A 109.8 . . ?
P2 C8 H8A 109.8 . . ?
H8B C8 H8A 108.3 . . ?
N3 C9 P3 109.6(4) . . ?
N3 C9 H9B 109.7 . . ?
P3 C9 H9B 109.7 . . ?
N3 C9 H9A 109.7 . . ?
P3 C9 H9A 109.7 . . ?
H9B C9 H9A 108.2 . . ?
C6 N1 C1 111.0(5) . . ?
C6 N1 C7 113.3(5) . . ?
C1 N1 C7 109.6(5) . . ?
C6 N1 Co1 109.1(3) . . ?
C1 N1 Co1 106.4(4) . . ?
C7 N1 Co1 107.1(4) . . ?
C3 N2 C8 111.6(4) . . ?
C3 N2 C2 110.5(5) . . ?
C8 N2 C2 111.9(5) . . ?
C3 N2 Co1 106.8(4) . . ?
C8 N2 Co1 107.3(4) . . ?
C2 N2 Co1 108.5(4) . . ?
C5 N3 C9 111.2(5) . . ?
C5 N3 C4 111.1(5) . . ?
C9 N3 C4 111.2(4) . . ?
C5 N3 Co1 106.3(4) . . ?
C9 N3 Co1 107.5(4) . . ?
C4 N3 Co1 109.4(4) . . ?

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
O3 P1 O1 Co1 -118.9(3) . . . . ?
O2 P1 O1 Co1 111.9(3) . . . . ?
C7 P1 O1 Co1 -2.2(4) . . . . ?
O3 P1 O2 Co2 57.5(4) . . . . ?
O1 P1 O2 Co2 -174.7(3) . . . . ?
C7 P1 O2 Co2 -65.6(4) . . . . ?
O3 P1 O2 Co2 -120.8(3) . . . 2_767 ?
O1 P1 O2 Co2 7.1(4) . . . 2_767 ?
C7 P1 O2 Co2 116.1(3) . . . 2_767 ?
O5 P2 O4 Co1 -108.0(3) . . . . ?
O6 P2 O4 Co1 125.3(3) . . . . ?
C8 P2 O4 Co1 11.3(3) . . . . ?
O6 P2 O5 Co2 -49.0(5) . . . 2_667 ?
O4 P2 O5 Co2 -176.4(3) . . . 2_667 ?
C8 P2 O5 Co2 71.8(5) . . . 2_667 ?
O9 P3 O7 Co1 -110.9(3) . . . . ?
O8 P3 O7 Co1 119.5(3) . . . . ?
C9 P3 O7 Co1 9.1(3) . . . . ?
N1 C1 C2 N2 42.9(8) . . . . ?
N2 C3 C4 N3 43.7(6) . . . . ?
N3 C5 C6 N1 40.2(7) . . . . ?
O3 P1 C7 N1 92.1(4) . . . . ?
O2 P1 C7 N1 -141.5(4) . . . . ?
O1 P1 C7 N1 -26.8(5) . . . . ?
O5 P2 C8 N2 82.6(4) . . . . ?
O6 P2 C8 N2 -154.0(4) . . . . ?
O4 P2 C8 N2 -35.6(4) . . . . ?
O9 P3 C9 N3 90.3(4) . . . . ?
O7 P3 C9 N3 -32.4(5) . . . . ?
O8 P3 C9 N3 -148.5(4) . . . . ?
C5 C6 N1 C1 -134.2(5) . . . . ?
C5 C6 N1 C7 102.0(6) . . . . ?
C5 C6 N1 Co1 -17.2(6) . . . . ?
C2 C1 N1 C6 74.9(6) . . . . ?
C2 C1 N1 C7 -159.2(5) . . . . ?
C2 C1 N1 Co1 -43.7(6) . . . . ?
P1 C7 N1 C6 -76.7(5) . . . . ?
P1 C7 N1 C1 158.8(4) . . . . ?
P1 C7 N1 Co1 43.8(5) . . . . ?
C4 C3 N2 C8 -162.5(5) . . . . ?
C4 C3 N2 C2 72.3(6) . . . . ?
C4 C3 N2 Co1 -45.5(5) . . . . ?
P2 C8 N2 C3 160.6(4) . . . . ?
P2 C8 N2 C2 -74.9(5) . . . . ?
P2 C8 N2 Co1 43.9(4) . . . . ?
C1 C2 N2 C3 -137.9(6) . . . . ?
C1 C2 N2 C8 97.0(6) . . . . ?
C1 C2 N2 Co1 -21.1(7) . . . . ?
C6 C5 N3 C9 -159.5(5) . . . . ?
C6 C5 N3 C4 76.1(6) . . . . ?
C6 C5 N3 Co1 -42.8(6) . . . . ?
P3 C9 N3 C5 156.7(4) . . . . ?
P3 C9 N3 C4 -79.0(5) . . . . ?
P3 C9 N3 Co1 40.8(5) . . . . ?
C3 C4 N3 C5 -137.8(5) . . . . ?
C3 C4 N3 C9 97.8(6) . . . . ?
C3 C4 N3 Co1 -20.8(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WB O6 0.90 1.87 2.768(6) 172.1 2_667 yes
O1W H1WA O5W 0.90 1.99 2.877(7) 167.1 1_556 yes
O2W H2WA O1 0.90 1.96 2.789(6) 153.2 2_767 yes
O2W H2WB O9 0.90 1.78 2.676(6) 171.3 1_556 yes
O3W H3WA O4 0.90 1.92 2.820(7) 178.9 2_767 yes
O3W H3WB O4W 0.90 2.31 3.093(8) 145.6 2_777 yes
O4W H4WB O3 0.90 1.83 2.729(7) 173.1 . yes
O4W H4WA O3 0.90 1.88 2.768(6) 167.3 2_777 yes
O5W H5WA O9 0.90 1.76 2.641(7) 165.2 . yes
O5W H5WB O4W 0.90 1.86 2.682(7) 150.1 2_776 yes
O8 H8C O6 0.84 1.67 2.495(5) 165.7 2_766 yes

_refine_diff_density_max         1.828
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.162

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2158584'
loop_
_audit_author_name
_audit_author_address
'Songsong BAO'
;Nanjing University
China
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C18 H60 Co5 N6 O30 P6, 2(H2 O)'
_chemical_formula_sum            'C18 H64 Co5 N6 O32 P6'
_chemical_formula_weight         1357.22

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.2950(10)
_cell_length_b                   12.0170(8)
_cell_length_c                   16.7188(13)
_cell_angle_alpha                90
_cell_angle_beta                 103.271(3)
_cell_angle_gamma                90
_cell_volume                     2208.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.503
_cell_measurement_theta_max      27.509

_exptl_crystal_description       sheet-like
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_F_000             1390
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.166
_shelx_estimated_absorpt_T_min   0.647
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5150
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 with TXS'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 4K
_diffrn_reflns_number            20241
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.107
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5040
_reflns_number_gt                4612
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0235P)²+2.3957P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5040
_refine_ls_number_parameters     325
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0696
_refine_ls_wR_factor_gt          0.0673
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.72117(2) 0.74583(2) 0.70711(2) 0.00821(7) Uani 1 1 d . . . . .
Co2 Co 0.27351(2) 0.57706(2) 0.46136(2) 0.01151(7) Uani 1 1 d . . . . .
Co3 Co 1.000000 0.500000 1.000000 0.00888(8) Uani 1 2 d S . P . .
P1 P 0.46507(5) 0.69239(4) 0.61743(3) 0.01240(11) Uani 1 1 d . . . . .
P2 P 0.82085(5) 0.55899(4) 0.82218(3) 0.01052(10) Uani 1 1 d . . . . .
P3 P 0.88391(5) 0.79773(4) 0.59220(3) 0.01092(10) Uani 1 1 d . . . . .
C1 C 0.55488(19) 0.89808(16) 0.75142(13) 0.0156(4) Uani 1 1 d . . . . .
H1A H 0.467802 0.917389 0.731973 0.019 Uiso 1 1 calc R U . . .
H1B H 0.597580 0.963267 0.780910 0.019 Uiso 1 1 calc R U . . .
C2 C 0.56793(18) 0.79929(16) 0.80930(12) 0.0141(4) Uani 1 1 d . . . . .
H2A H 0.556790 0.823404 0.863720 0.017 Uiso 1 1 calc R U . . .
H2B H 0.505413 0.742601 0.787109 0.017 Uiso 1 1 calc R U . . .
C3 C 0.78678(19) 0.82505(16) 0.87038(12) 0.0149(4) Uani 1 1 d . . . . .
H3A H 0.751957 0.899806 0.874738 0.018 Uiso 1 1 calc R U . . .
H3B H 0.811562 0.793279 0.926370 0.018 Uiso 1 1 calc R U . . .
C4 C 0.89624(18) 0.83494(16) 0.83364(12) 0.0133(4) Uani 1 1 d . . . . .
H4A H 0.947174 0.898741 0.858307 0.016 Uiso 1 1 calc R U . . .
H4B H 0.946006 0.766419 0.844521 0.016 Uiso 1 1 calc R U . . .
C5 C 0.8026(2) 0.96829(15) 0.72377(13) 0.0164(4) Uani 1 1 d . . . . .
H5A H 0.862610 1.013548 0.703246 0.020 Uiso 1 1 calc R U . . .
H5B H 0.789435 1.003642 0.774513 0.020 Uiso 1 1 calc R U . . .
C6 C 0.68255(19) 0.96518(16) 0.65899(13) 0.0153(4) Uani 1 1 d . . . . .
H6A H 0.638096 1.036103 0.659396 0.018 Uiso 1 1 calc R U . . .
H6B H 0.698518 0.954869 0.603667 0.018 Uiso 1 1 calc R U . . .
C7 C 0.51031(19) 0.83729(16) 0.60584(13) 0.0155(4) Uani 1 1 d . . . . .
H7A H 0.540575 0.844953 0.555040 0.019 Uiso 1 1 calc R U . . .
H7B H 0.439074 0.886873 0.601283 0.019 Uiso 1 1 calc R U . . .
C8 C 0.69758(18) 0.63584(16) 0.85112(12) 0.0130(4) Uani 1 1 d . . . . .
H8A H 0.619281 0.597474 0.829208 0.016 Uiso 1 1 calc R U . . .
H8B H 0.711431 0.638579 0.911744 0.016 Uiso 1 1 calc R U . . .
C9 C 0.94998(18) 0.82586(16) 0.70020(12) 0.0136(4) Uani 1 1 d . . . . .
H9A H 0.996292 0.760075 0.725909 0.016 Uiso 1 1 calc R U . . .
H9B H 1.006830 0.889536 0.705220 0.016 Uiso 1 1 calc R U . . .
N1 N 0.60816(15) 0.87033(13) 0.67875(10) 0.0119(3) Uani 1 1 d . . . . .
N2 N 0.69204(15) 0.75132(13) 0.81756(10) 0.0109(3) Uani 1 1 d . . . . .
N3 N 0.85173(15) 0.85193(13) 0.74301(10) 0.0107(3) Uani 1 1 d . . . . .
O1 O 0.58635(12) 0.64548(11) 0.66893(8) 0.0120(3) Uani 1 1 d . . . . .
O2 O 0.43247(13) 0.64185(12) 0.53228(9) 0.0157(3) Uani 1 1 d . . . . .
O3 O 0.36436(14) 0.68342(14) 0.66235(10) 0.0216(3) Uani 1 1 d . . . . .
O4 O 0.82679(13) 0.61901(11) 0.74074(8) 0.0113(3) Uani 1 1 d . . . . .
O5 O 0.93890(13) 0.57140(11) 0.88574(8) 0.0132(3) Uani 1 1 d . . . . .
O6 O 0.77694(14) 0.43962(11) 0.80852(9) 0.0170(3) Uani 1 1 d . . . . .
O7 O 0.75865(13) 0.74883(11) 0.59861(8) 0.0114(3) Uani 1 1 d . . . . .
O8 O 0.96220(13) 0.71090(11) 0.56262(9) 0.0154(3) Uani 1 1 d . . . . .
O9 O 0.86995(13) 0.90435(11) 0.54330(9) 0.0140(3) Uani 1 1 d . . . . .
O1W O 0.86984(14) 0.36203(11) 0.96787(9) 0.0151(3) Uani 1 1 d G . . . .
H1WA H 0.926730 0.310408 0.964487 0.018 Uiso 1 1 d G U . . .
H1WB H 0.823045 0.376341 0.917376 0.018 Uiso 1 1 d G U . . .
O2W O 0.20716(18) 0.73060(13) 0.41818(10) 0.0244(4) Uani 1 1 d G . . . .
H2WA H 0.221312 0.757206 0.370811 0.029 Uiso 1 1 d G U . . .
H2WB H 0.189869 0.785154 0.450850 0.029 Uiso 1 1 d G U . . .
O3W O 0.12413(13) 0.48909(11) 0.39138(9) 0.0144(3) Uani 1 1 d G . . . .
H3WA H 0.093949 0.434473 0.418044 0.017 Uiso 1 1 d G U . . .
H3WB H 0.140745 0.464309 0.344249 0.017 Uiso 1 1 d G U . . .
O4W O 0.35694(14) 0.56471(11) 0.36080(9) 0.0156(3) Uani 1 1 d G . . . .
H4WA H 0.382924 0.493709 0.359483 0.019 Uiso 1 1 d G U . . .
H4WB H 0.308283 0.586200 0.312493 0.019 Uiso 1 1 d DG U . . .
O5W O 0.34944(13) 0.41950(11) 0.50129(9) 0.0140(3) Uani 1 1 d G . . . .
H5WA H 0.304930 0.364059 0.472422 0.017 Uiso 1 1 d G U . . .
H5WB H 0.428827 0.415765 0.499779 0.017 Uiso 1 1 d G U . . .
O6W O 0.18021(14) 0.58577(12) 0.55921(9) 0.0166(3) Uani 1 1 d G . . . .
H6WA H 0.106596 0.617832 0.554934 0.020 Uiso 1 1 d G U . . .
H6WB H 0.238866 0.616527 0.599145 0.020 Uiso 1 1 d G U . . .
O7W O 0.22183(18) 0.73301(15) 0.76276(11) 0.0303(4) Uani 1 1 d G . . . .
H7WA H 0.191629 0.795631 0.735573 0.036 Uiso 1 1 d G U . . .
H7WB H 0.272541 0.696403 0.737284 0.036 Uiso 1 1 d G 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 O1 1.9323(13) . ?
Co1 N3 1.9376(16) . ?
Co1 O4 1.9375(13) . ?
Co1 N2 1.9497(17) . ?
Co1 N1 1.9531(16) . ?
Co1 O7 1.9553(14) . ?
Co2 O2W 2.0588(15) . ?
Co2 O2 2.0635(14) . ?
Co2 O3W 2.1040(14) . ?
Co2 O4W 2.1129(15) . ?
Co2 O5W 2.1221(14) . ?
Co2 O6W 2.1423(16) . ?
Co3 O5 2.0631(13) . ?
Co3 O5 2.0631(13) 3_767 ?
Co3 O9 2.1192(14) 4_576 ?
Co3 O9 2.1192(14) 2_746 ?
Co3 O1W 2.1991(14) 3_767 ?
Co3 O1W 2.1992(14) . ?
P1 O3 1.5040(17) . ?
P1 O2 1.5133(14) . ?
P1 O1 1.5473(14) . ?
P1 C7 1.837(2) . ?
P2 O5 1.5096(14) . ?
P2 O6 1.5179(15) . ?
P2 O4 1.5559(14) . ?
P2 C8 1.826(2) . ?
P3 O9 1.5085(14) . ?
P3 O8 1.5218(15) . ?
P3 O7 1.5583(15) . ?
P3 C9 1.820(2) . ?
C1 N1 1.512(3) . ?
C1 C2 1.517(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.492(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.506(3) . ?
C3 N2 1.509(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N3 1.497(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N3 1.512(2) . ?
C5 C6 1.529(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N1 1.497(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N1 1.499(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N2 1.493(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N3 1.485(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
O1W H1WA 0.9042 . ?
O1W H1WB 0.9038 . ?
O2W H2WA 0.9016 . ?
O2W H2WB 0.9029 . ?
O3W H3WA 0.9030 . ?
O3W H3WB 0.9015 . ?
O4W H4WA 0.9041 . ?
O4W H4WB 0.9040 . ?
O5W H5WA 0.9046 . ?
O5W H5WB 0.9039 . ?
O6W H6WA 0.9042 . ?
O6W H6WB 0.9045 . ?
O7W H7WA 0.9045 . ?
O7W H7WB 0.9027 . ?

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 N3 177.40(6) . . ?
O1 Co1 O4 89.49(6) . . ?
N3 Co1 O4 93.07(6) . . ?
O1 Co1 N2 92.43(7) . . ?
N3 Co1 N2 88.07(7) . . ?
O4 Co1 N2 88.76(6) . . ?
O1 Co1 N1 88.64(6) . . ?
N3 Co1 N1 88.83(7) . . ?
O4 Co1 N1 175.98(7) . . ?
N2 Co1 N1 87.76(7) . . ?
O1 Co1 O7 91.55(6) . . ?
N3 Co1 O7 87.92(6) . . ?
O4 Co1 O7 91.93(6) . . ?
N2 Co1 O7 175.96(6) . . ?
N1 Co1 O7 91.68(6) . . ?
O2W Co2 O2 93.56(7) . . ?
O2W Co2 O3W 94.27(6) . . ?
O2 Co2 O3W 171.88(6) . . ?
O2W Co2 O4W 88.67(6) . . ?
O2 Co2 O4W 89.75(6) . . ?
O3W Co2 O4W 88.25(6) . . ?
O2W Co2 O5W 176.56(7) . . ?
O2 Co2 O5W 85.43(6) . . ?
O3W Co2 O5W 86.63(5) . . ?
O4W Co2 O5W 88.04(6) . . ?
O2W Co2 O6W 91.19(6) . . ?
O2 Co2 O6W 93.35(6) . . ?
O3W Co2 O6W 88.68(6) . . ?
O4W Co2 O6W 176.90(6) . . ?
O5W Co2 O6W 92.15(6) . . ?
O5 Co3 O5 180.0 . 3_767 ?
O5 Co3 O9 88.85(6) . 4_576 ?
O5 Co3 O9 91.15(6) 3_767 4_576 ?
O5 Co3 O9 91.15(6) . 2_746 ?
O5 Co3 O9 88.85(6) 3_767 2_746 ?
O9 Co3 O9 180.00(7) 4_576 2_746 ?
O5 Co3 O1W 88.59(5) . 3_767 ?
O5 Co3 O1W 91.41(5) 3_767 3_767 ?
O9 Co3 O1W 89.12(6) 4_576 3_767 ?
O9 Co3 O1W 90.88(6) 2_746 3_767 ?
O5 Co3 O1W 91.41(5) . . ?
O5 Co3 O1W 88.59(5) 3_767 . ?
O9 Co3 O1W 90.88(6) 4_576 . ?
O9 Co3 O1W 89.12(6) 2_746 . ?
O1W Co3 O1W 180.0 3_767 . ?
O3 P1 O2 113.10(9) . . ?
O3 P1 O1 111.74(9) . . ?
O2 P1 O1 111.75(8) . . ?
O3 P1 C7 112.40(10) . . ?
O2 P1 C7 107.14(9) . . ?
O1 P1 C7 99.89(8) . . ?
O5 P2 O6 113.86(8) . . ?
O5 P2 O4 111.20(8) . . ?
O6 P2 O4 112.62(8) . . ?
O5 P2 C8 111.57(9) . . ?
O6 P2 C8 105.97(9) . . ?
O4 P2 C8 100.73(8) . . ?
O9 P3 O8 113.73(9) . . ?
O9 P3 O7 111.96(8) . . ?
O8 P3 O7 111.61(8) . . ?
O9 P3 C9 110.37(9) . . ?
O8 P3 C9 108.25(9) . . ?
O7 P3 C9 100.00(8) . . ?
N1 C1 C2 109.98(15) . . ?
N1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
N2 C2 C1 108.23(16) . . ?
N2 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
N2 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C4 C3 N2 110.24(16) . . ?
C4 C3 H3A 109.6 . . ?
N2 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
N2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N3 C4 C3 107.89(16) . . ?
N3 C4 H4A 110.1 . . ?
C3 C4 H4A 110.1 . . ?
N3 C4 H4B 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
N3 C5 C6 110.53(15) . . ?
N3 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
N1 C6 C5 108.28(16) . . ?
N1 C6 H6A 110.0 . . ?
C5 C6 H6A 110.0 . . ?
N1 C6 H6B 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
N1 C7 P1 109.65(13) . . ?
N1 C7 H7A 109.7 . . ?
P1 C7 H7A 109.7 . . ?
N1 C7 H7B 109.7 . . ?
P1 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N2 C8 P2 109.83(13) . . ?
N2 C8 H8A 109.7 . . ?
P2 C8 H8A 109.7 . . ?
N2 C8 H8B 109.7 . . ?
P2 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
N3 C9 P3 109.61(13) . . ?
N3 C9 H9A 109.7 . . ?
P3 C9 H9A 109.7 . . ?
N3 C9 H9B 109.7 . . ?
P3 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C6 N1 C7 111.63(15) . . ?
C6 N1 C1 110.88(15) . . ?
C7 N1 C1 110.90(16) . . ?
C6 N1 Co1 105.55(12) . . ?
C7 N1 Co1 108.26(11) . . ?
C1 N1 Co1 109.42(12) . . ?
C2 N2 C8 110.56(16) . . ?
C2 N2 C3 110.62(15) . . ?
C8 N2 C3 111.29(15) . . ?
C2 N2 Co1 106.54(12) . . ?
C8 N2 Co1 108.84(12) . . ?
C3 N2 Co1 108.85(13) . . ?
C9 N3 C4 110.15(15) . . ?
C9 N3 C5 111.78(16) . . ?
C4 N3 C5 111.30(15) . . ?
C9 N3 Co1 108.16(11) . . ?
C4 N3 Co1 106.18(12) . . ?
C5 N3 Co1 109.06(12) . . ?
P1 O1 Co1 119.10(8) . . ?
P1 O2 Co2 133.13(9) . . ?
P2 O4 Co1 118.11(8) . . ?
P2 O5 Co3 131.64(9) . . ?
P3 O7 Co1 117.65(8) . . ?
P3 O9 Co3 130.65(9) . 2_756 ?
Co3 O1W H1WA 95.0 . . ?
Co3 O1W H1WB 107.4 . . ?
H1WA O1W H1WB 110.1 . . ?
Co2 O2W H2WA 120.1 . . ?
Co2 O2W H2WB 123.4 . . ?
H2WA O2W H2WB 112.4 . . ?
Co2 O3W H3WA 115.9 . . ?
Co2 O3W H3WB 110.5 . . ?
H3WA O3W H3WB 111.7 . . ?
Co2 O4W H4WA 107.0 . . ?
Co2 O4W H4WB 113.6 . . ?
H4WA O4W H4WB 112.5 . . ?
Co2 O5W H5WA 110.8 . . ?
Co2 O5W H5WB 111.6 . . ?
H5WA O5W H5WB 112.5 . . ?
Co2 O6W H6WA 124.4 . . ?
Co2 O6W H6WB 100.3 . . ?
H6WA O6W H6WB 112.9 . . ?
H7WA O7W H7WB 112.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 42.7(2) . . . . ?
N2 C3 C4 N3 43.6(2) . . . . ?
N3 C5 C6 N1 41.7(2) . . . . ?
O3 P1 C7 N1 89.06(15) . . . . ?
O2 P1 C7 N1 -146.11(14) . . . . ?
O1 P1 C7 N1 -29.53(16) . . . . ?
O5 P2 C8 N2 90.14(14) . . . . ?
O6 P2 C8 N2 -145.42(13) . . . . ?
O4 P2 C8 N2 -27.94(14) . . . . ?
O9 P3 C9 N3 87.96(14) . . . . ?
O8 P3 C9 N3 -146.98(12) . . . . ?
O7 P3 C9 N3 -30.11(14) . . . . ?
C5 C6 N1 C7 -161.13(16) . . . . ?
C5 C6 N1 C1 74.7(2) . . . . ?
C5 C6 N1 Co1 -43.73(18) . . . . ?
P1 C7 N1 C6 156.77(14) . . . . ?
P1 C7 N1 C1 -79.04(17) . . . . ?
P1 C7 N1 Co1 41.01(16) . . . . ?
C2 C1 N1 C6 -136.54(17) . . . . ?
C2 C1 N1 C7 98.85(18) . . . . ?
C2 C1 N1 Co1 -20.51(19) . . . . ?
C1 C2 N2 C8 -162.21(15) . . . . ?
C1 C2 N2 C3 74.04(19) . . . . ?
C1 C2 N2 Co1 -44.11(17) . . . . ?
P2 C8 N2 C2 156.66(13) . . . . ?
P2 C8 N2 C3 -79.97(17) . . . . ?
P2 C8 N2 Co1 39.97(15) . . . . ?
C4 C3 N2 C2 -137.89(17) . . . . ?
C4 C3 N2 C8 98.78(19) . . . . ?
C4 C3 N2 Co1 -21.16(18) . . . . ?
P3 C9 N3 C4 159.66(12) . . . . ?
P3 C9 N3 C5 -76.06(16) . . . . ?
P3 C9 N3 Co1 44.02(14) . . . . ?
C3 C4 N3 C9 -161.66(15) . . . . ?
C3 C4 N3 C5 73.78(19) . . . . ?
C3 C4 N3 Co1 -44.77(17) . . . . ?
C6 C5 N3 C9 100.77(19) . . . . ?
C6 C5 N3 C4 -135.59(18) . . . . ?
C6 C5 N3 Co1 -18.8(2) . . . . ?
O3 P1 O1 Co1 -113.89(10) . . . . ?
O2 P1 O1 Co1 118.25(10) . . . . ?
C7 P1 O1 Co1 5.19(12) . . . . ?
O3 P1 O2 Co2 6.92(16) . . . . ?
O1 P1 O2 Co2 134.06(11) . . . . ?
C7 P1 O2 Co2 -117.49(12) . . . . ?
O5 P2 O4 Co1 -114.55(9) . . . . ?
O6 P2 O4 Co1 116.27(9) . . . . ?
C8 P2 O4 Co1 3.79(11) . . . . ?
O6 P2 O5 Co3 -43.69(14) . . . . ?
O4 P2 O5 Co3 -172.21(10) . . . . ?
C8 P2 O5 Co3 76.20(13) . . . . ?
O9 P3 O7 Co1 -113.45(9) . . . . ?
O8 P3 O7 Co1 117.76(9) . . . . ?
C9 P3 O7 Co1 3.43(10) . . . . ?
O8 P3 O9 Co3 -43.81(13) . . . 2_756 ?
O7 P3 O9 Co3 -171.47(9) . . . 2_756 ?
C9 P3 O9 Co3 78.07(13) . . . 2_756 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WB O6 0.90 1.93 2.790(2) 158.3 . yes
O1W H1WA O8 0.90 1.86 2.757(2) 169.6 2_746 yes
O2W H2WA O7W 0.90 1.81 2.677(2) 160.1 4_575 yes
O2W H2WB O1W 0.90 1.89 2.764(2) 162.1 2_656 yes
O3W H3WA O8 0.90 1.91 2.768(2) 157.7 3_666 yes
O3W H3WB O4 0.90 1.84 2.727(2) 166.3 3_666 yes
O4W H4WA O1 0.90 1.79 2.6802(19) 165.9 3_666 yes
O4W H4WB O6 0.90 2.05 2.888(2) 152.6 3_666 yes
O5W H5WA O7 0.90 1.84 2.7269(19) 167.4 3_666 yes
O5W H5WB O2 0.90 1.90 2.750(2) 156.0 3_666 yes
O6W H6WA O8 0.90 2.01 2.897(2) 168.2 1_455 yes
O6W H6WB O3 0.90 1.76 2.651(2) 169.9 . yes
O7W H7WA O6 0.90 1.95 2.755(2) 148.2 2_656 yes
O7W H7WB O3 0.90 1.81 2.647(2) 153.7 . yes

_refine_diff_density_max         0.627
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.081

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-3(H2O)
_database_code_depnum_ccdc_archive 'CCDC 2158581'
loop_
_audit_author_name
_audit_author_address
'Songsong BAO'
;Nanjing University
China
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H25 Co2 N3 O12 P3, 3(H2 O)'
_chemical_formula_sum            'C9 H31 Co2 N3 O15 P3'
_chemical_formula_weight         632.14

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'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.971(4)
_cell_length_b                   7.8678(13)
_cell_length_c                   22.429(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.589(8)
_cell_angle_gamma                90
_cell_volume                     4221.7(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2978
_cell_measurement_theta_min      2.411
_cell_measurement_theta_max      27.340

_exptl_crystal_description       needle-like
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.880
_shelx_estimated_absorpt_T_min   0.766
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6181
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 4K
_diffrn_reflns_number            10945
_diffrn_reflns_av_unetI/netI     0.0827
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.413
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4825
_reflns_number_gt                3491
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX 3'
_computing_cell_refinement       'APEX 3'
_computing_data_reduction        "'APEX 3"
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²+3.6945P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4825
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1090
_refine_ls_wR_factor_gt          0.0944
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.63438(2) 0.12962(6) 0.39605(3) 0.01239(14) Uani 1 1 d . . . . .
Co2 Co 0.43752(2) 0.47066(6) 0.46958(3) 0.01412(14) Uani 1 1 d . . . . .
P1 P 0.54247(4) 0.38389(12) 0.38915(5) 0.0134(2) Uani 1 1 d . . . . .
P2 P 0.61885(4) -0.10867(12) 0.49800(5) 0.0145(2) Uani 1 1 d . . . . .
P3 P 0.74576(4) 0.29463(13) 0.40453(5) 0.0152(2) Uani 1 1 d . . . . .
C1 C 0.55798(16) -0.1176(5) 0.3582(2) 0.0175(9) Uani 1 1 d . . . . .
H1A H 0.5316 -0.1606 0.3273 0.021 Uiso 1 1 calc R U . . .
H1B H 0.5431 -0.1394 0.3967 0.021 Uiso 1 1 calc R U . . .
C2 C 0.61398(15) -0.2056(5) 0.3547(2) 0.0205(9) Uani 1 1 d . . . . .
H2A H 0.6121 -0.3186 0.3718 0.025 Uiso 1 1 calc R U . . .
H2B H 0.6226 -0.2172 0.3132 0.025 Uiso 1 1 calc R U . . .
C3 C 0.71038(16) -0.0970(5) 0.3527(2) 0.0184(9) Uani 1 1 d . . . . .
H3A H 0.7194 -0.2096 0.3386 0.022 Uiso 1 1 calc R U . . .
H3B H 0.7421 -0.0548 0.3773 0.022 Uiso 1 1 calc R U . . .
C4 C 0.69758(17) 0.0215(5) 0.3001(2) 0.0198(9) Uani 1 1 d . . . . .
H4A H 0.7320 0.0532 0.2825 0.024 Uiso 1 1 calc R U . . .
H4B H 0.6739 -0.0361 0.2698 0.024 Uiso 1 1 calc R U . . .
C5 C 0.62185(15) 0.2277(5) 0.27771(19) 0.0175(9) Uani 1 1 d . . . . .
H5A H 0.6337 0.2206 0.2372 0.021 Uiso 1 1 calc R U . . .
H5B H 0.6107 0.3439 0.2851 0.021 Uiso 1 1 calc R U . . .
C6 C 0.57320(16) 0.1088(5) 0.2851(2) 0.0201(9) Uani 1 1 d . . . . .
H6A H 0.5392 0.1607 0.2680 0.024 Uiso 1 1 calc R U . . .
H6B H 0.5792 0.0041 0.2637 0.024 Uiso 1 1 calc R U . . .
C7 C 0.51906(15) 0.1661(5) 0.3747(2) 0.0169(9) Uani 1 1 d . . . . .
H7A H 0.5083 0.1138 0.4114 0.020 Uiso 1 1 calc R U . . .
H7B H 0.4869 0.1657 0.3462 0.020 Uiso 1 1 calc R U . . .
C8 C 0.67300(16) -0.1722(5) 0.4490(2) 0.0179(9) Uani 1 1 d . . . . .
H8A H 0.7089 -0.1288 0.4645 0.021 Uiso 1 1 calc R U . . .
H8B H 0.6753 -0.2952 0.4475 0.021 Uiso 1 1 calc R U . . .
C9 C 0.70881(16) 0.3221(5) 0.3318(2) 0.0191(9) Uani 1 1 d . . . . .
H9A H 0.6887 0.4292 0.3307 0.023 Uiso 1 1 calc R U . . .
H9B H 0.7353 0.3243 0.3009 0.023 Uiso 1 1 calc R U . . .
N1 N 0.56641(13) 0.0689(4) 0.35009(16) 0.0147(7) Uani 1 1 d . . . . .
N2 N 0.65968(13) -0.1043(4) 0.38822(16) 0.0153(7) Uani 1 1 d . . . . .
N3 N 0.66857(12) 0.1782(4) 0.32076(16) 0.0143(7) Uani 1 1 d . . . . .
O1 O 0.60637(11) 0.3586(3) 0.39931(13) 0.0152(6) Uani 1 1 d . . . . .
O2 O 0.51878(11) 0.4440(3) 0.44738(13) 0.0150(6) Uani 1 1 d . . . . .
O3 O 0.52775(12) 0.4953(3) 0.33619(14) 0.0198(7) Uani 1 1 d . . . . .
O4 O 0.60208(11) 0.0661(3) 0.47050(13) 0.0160(6) Uani 1 1 d . . . . .
O5 O 0.56961(10) -0.2307(3) 0.49460(13) 0.0167(6) Uani 1 1 d . . . . .
O6 O 0.64573(11) -0.0954(3) 0.56069(14) 0.0185(6) Uani 1 1 d . . . . .
O7 O 0.70200(10) 0.2043(3) 0.43937(13) 0.0161(6) Uani 1 1 d . . . . .
O8 O 0.75454(11) 0.4798(3) 0.42744(14) 0.0214(7) Uani 1 1 d . . . . .
H8C H 0.7880 0.5025 0.4294 0.032 Uiso 1 1 calc R U . . .
O9 O 0.79958(11) 0.2025(3) 0.40006(14) 0.0211(7) Uani 1 1 d . . . . .
O1W O 0.40411(12) 0.3671(4) 0.38638(14) 0.0223(7) Uani 1 1 d . . . . .
H1WA H 0.3804 0.4211 0.3601 0.033 Uiso 1 1 d R U . . .
H1WB H 0.3866 0.2728 0.3982 0.033 Uiso 1 1 d R U . . .
O2W O 0.35747(11) 0.5356(3) 0.48716(14) 0.0193(6) Uani 1 1 d . . . . .
H2WA H 0.3560 0.5966 0.5210 0.029 Uiso 1 1 d R U . . .
H2WB H 0.3384 0.5932 0.4578 0.029 Uiso 1 1 d R U . . .
O3W O 0.44863(11) 0.7332(3) 0.44423(14) 0.0223(7) Uani 1 1 d . . . . .
H3WA H 0.4857 0.7455 0.4519 0.033 Uiso 1 1 d R U . . .
H3WB H 0.4318 0.8014 0.4699 0.033 Uiso 1 1 d R U . . .
O4W O 0.61012(16) 0.0573(4) 0.66845(17) 0.0455(10) Uani 1 1 d . . . . .
H4WA H 0.5913 0.1559 0.6642 0.068 Uiso 1 1 d R U . . .
H4WB H 0.6218 0.0295 0.6324 0.068 Uiso 1 1 d R U . . .
O5W O 0.83400(14) 0.0487(5) 0.30131(18) 0.0440(10) Uani 1 1 d . . . . .
H5WA H 0.8622 0.0976 0.2830 0.066 Uiso 1 1 d R U . . .
H5WB H 0.8220 0.1247 0.3276 0.066 Uiso 1 1 d R U . . .
O6W O 0.93855(12) 0.1276(4) 0.27132(16) 0.0324(8) Uani 1 1 d . . . . .
H6WA H 0.9645 0.0784 0.2965 0.049 Uiso 1 1 d R U . . .
H6WB H 0.9465 0.0979 0.2340 0.049 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.926(3) . ?
Co1 O7 1.929(3) . ?
Co1 N1 1.933(3) . ?
Co1 O4 1.949(3) . ?
Co1 N2 1.949(3) . ?
Co1 N3 1.960(4) . ?
Co2 O2W 2.048(3) . ?
Co2 O2 2.051(3) . ?
Co2 O5 2.063(3) 5_656 ?
Co2 O1W 2.145(3) . ?
Co2 O3W 2.163(3) . ?
Co2 O2 2.184(3) 5_666 ?
P1 O3 1.500(3) . ?
P1 O2 1.531(3) . ?
P1 O1 1.547(3) . ?
P1 C7 1.825(4) . ?
P2 O6 1.513(3) . ?
P2 O5 1.519(3) . ?
P2 O4 1.550(3) . ?
P2 C8 1.822(4) . ?
P3 O9 1.489(3) . ?
P3 O7 1.523(3) . ?
P3 O8 1.555(3) . ?
P3 C9 1.820(4) . ?
C1 N1 1.494(5) . ?
C1 C2 1.517(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.516(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N2 1.495(5) . ?
C3 C4 1.521(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N3 1.503(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N3 1.484(5) . ?
C5 C6 1.512(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N1 1.509(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N1 1.502(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N2 1.480(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N3 1.498(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
O2 Co2 2.184(3) 5_666 ?
O5 Co2 2.063(3) 5_656 ?
O8 H8C 0.8200 . ?
O1W H1WA 0.9000 . ?
O1W H1WB 0.9000 . ?
O2W H2WA 0.8999 . ?
O2W H2WB 0.8999 . ?
O3W H3WA 0.9000 . ?
O3W H3WB 0.9000 . ?
O4W H4WA 0.9000 . ?
O4W H4WB 0.9000 . ?
O5W H5WA 0.9000 . ?
O5W H5WB 0.9001 . ?
O6W H6WA 0.9000 . ?
O6W H6WB 0.9000 . ?

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 O7 88.84(11) . . ?
O1 Co1 N1 88.13(12) . . ?
O7 Co1 N1 176.30(13) . . ?
O1 Co1 O4 92.81(12) . . ?
O7 Co1 O4 90.73(12) . . ?
N1 Co1 O4 91.54(13) . . ?
O1 Co1 N2 176.41(13) . . ?
O7 Co1 N2 94.39(12) . . ?
N1 Co1 N2 88.58(14) . . ?
O4 Co1 N2 88.72(13) . . ?
O1 Co1 N3 90.90(13) . . ?
O7 Co1 N3 89.48(13) . . ?
N1 Co1 N3 88.44(14) . . ?
O4 Co1 N3 176.28(12) . . ?
N2 Co1 N3 87.56(14) . . ?
O2W Co2 O2 171.03(11) . . ?
O2W Co2 O5 92.97(11) . 5_656 ?
O2 Co2 O5 95.97(10) . 5_656 ?
O2W Co2 O1W 87.64(12) . . ?
O2 Co2 O1W 93.36(11) . . ?
O5 Co2 O1W 87.46(11) 5_656 . ?
O2W Co2 O3W 86.83(11) . . ?
O2 Co2 O3W 84.23(10) . . ?
O5 Co2 O3W 172.19(12) 5_656 . ?
O1W Co2 O3W 100.33(11) . . ?
O2W Co2 O2 99.46(11) . 5_666 ?
O2 Co2 O2 80.00(12) . 5_666 ?
O5 Co2 O2 89.79(11) 5_656 5_666 ?
O1W Co2 O2 172.52(11) . 5_666 ?
O3W Co2 O2 82.55(11) . 5_666 ?
O3 P1 O2 114.42(16) . . ?
O3 P1 O1 111.91(16) . . ?
O2 P1 O1 109.30(16) . . ?
O3 P1 C7 110.68(19) . . ?
O2 P1 C7 108.36(18) . . ?
O1 P1 C7 101.32(16) . . ?
O6 P2 O5 111.99(16) . . ?
O6 P2 O4 113.16(16) . . ?
O5 P2 O4 111.06(15) . . ?
O6 P2 C8 107.52(18) . . ?
O5 P2 C8 112.15(18) . . ?
O4 P2 C8 100.39(17) . . ?
O9 P3 O7 115.80(17) . . ?
O9 P3 O8 112.24(16) . . ?
O7 P3 O8 110.55(17) . . ?
O9 P3 C9 111.9(2) . . ?
O7 P3 C9 101.72(17) . . ?
O8 P3 C9 103.47(18) . . ?
N1 C1 C2 108.4(3) . . ?
N1 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
N2 C2 C1 110.4(3) . . ?
N2 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
N2 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N2 C3 C4 107.8(3) . . ?
N2 C3 H3A 110.1 . . ?
C4 C3 H3A 110.1 . . ?
N2 C3 H3B 110.1 . . ?
C4 C3 H3B 110.1 . . ?
H3A C3 H3B 108.5 . . ?
N3 C4 C3 109.8(3) . . ?
N3 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
N3 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
N3 C5 C6 108.8(3) . . ?
N3 C5 H5A 109.9 . . ?
C6 C5 H5A 109.9 . . ?
N3 C5 H5B 109.9 . . ?
C6 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
N1 C6 C5 111.4(3) . . ?
N1 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
N1 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
N1 C7 P1 108.2(2) . . ?
N1 C7 H7A 110.1 . . ?
P1 C7 H7A 110.1 . . ?
N1 C7 H7B 110.1 . . ?
P1 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
N2 C8 P2 109.6(2) . . ?
N2 C8 H8A 109.7 . . ?
P2 C8 H8A 109.7 . . ?
N2 C8 H8B 109.7 . . ?
P2 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
N3 C9 P3 109.3(3) . . ?
N3 C9 H9A 109.8 . . ?
P3 C9 H9A 109.8 . . ?
N3 C9 H9B 109.8 . . ?
P3 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
C1 N1 C7 110.1(3) . . ?
C1 N1 C6 110.2(3) . . ?
C7 N1 C6 112.2(3) . . ?
C1 N1 Co1 107.1(2) . . ?
C7 N1 Co1 108.0(2) . . ?
C6 N1 Co1 109.0(2) . . ?
C8 N2 C3 111.6(3) . . ?
C8 N2 C2 112.0(3) . . ?
C3 N2 C2 110.0(3) . . ?
C8 N2 Co1 107.9(2) . . ?
C3 N2 Co1 106.2(2) . . ?
C2 N2 Co1 108.8(2) . . ?
C5 N3 C9 111.2(3) . . ?
C5 N3 C4 111.1(3) . . ?
C9 N3 C4 111.4(3) . . ?
C5 N3 Co1 105.8(2) . . ?
C9 N3 Co1 107.7(3) . . ?
C4 N3 Co1 109.4(3) . . ?
P1 O1 Co1 117.30(15) . . ?
P1 O2 Co2 130.32(17) . . ?
P1 O2 Co2 129.68(15) . 5_666 ?
Co2 O2 Co2 100.00(12) . 5_666 ?
P2 O4 Co1 117.47(16) . . ?
P2 O5 Co2 129.91(16) . 5_656 ?
P3 O7 Co1 117.90(17) . . ?
P3 O8 H8C 109.5 . . ?
Co2 O1W H1WA 125.3 . . ?
Co2 O1W H1WB 102.3 . . ?
H1WA O1W H1WB 107.2 . . ?
Co2 O2W H2WA 112.4 . . ?
Co2 O2W H2WB 115.1 . . ?
H2WA O2W H2WB 107.6 . . ?
Co2 O3W H3WA 100.9 . . ?
Co2 O3W H3WB 109.5 . . ?
H3WA O3W H3WB 106.9 . . ?
H4WA O4W H4WB 107.3 . . ?
H5WA O5W H5WB 107.2 . . ?
H6WA O6W H6WB 107.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 41.6(5) . . . . ?
N2 C3 C4 N3 44.1(4) . . . . ?
N3 C5 C6 N1 39.7(5) . . . . ?
O3 P1 C7 N1 92.7(3) . . . . ?
O2 P1 C7 N1 -141.1(3) . . . . ?
O1 P1 C7 N1 -26.1(3) . . . . ?
O6 P2 C8 N2 -150.9(2) . . . . ?
O5 P2 C8 N2 85.6(3) . . . . ?
O4 P2 C8 N2 -32.4(3) . . . . ?
O9 P3 C9 N3 93.2(3) . . . . ?
O7 P3 C9 N3 -31.0(3) . . . . ?
O8 P3 C9 N3 -145.7(3) . . . . ?
C2 C1 N1 C7 -159.5(3) . . . . ?
C2 C1 N1 C6 76.1(4) . . . . ?
C2 C1 N1 Co1 -42.3(4) . . . . ?
P1 C7 N1 C1 159.4(3) . . . . ?
P1 C7 N1 C6 -77.3(3) . . . . ?
P1 C7 N1 Co1 42.8(3) . . . . ?
C5 C6 N1 C1 -133.9(3) . . . . ?
C5 C6 N1 C7 102.9(4) . . . . ?
C5 C6 N1 Co1 -16.7(4) . . . . ?
P2 C8 N2 C3 159.5(2) . . . . ?
P2 C8 N2 C2 -76.6(3) . . . . ?
P2 C8 N2 Co1 43.1(3) . . . . ?
C4 C3 N2 C8 -162.7(3) . . . . ?
C4 C3 N2 C2 72.3(4) . . . . ?
C4 C3 N2 Co1 -45.3(4) . . . . ?
C1 C2 N2 C8 98.4(4) . . . . ?
C1 C2 N2 C3 -136.8(4) . . . . ?
C1 C2 N2 Co1 -20.9(4) . . . . ?
C6 C5 N3 C9 -159.3(3) . . . . ?
C6 C5 N3 C4 76.0(4) . . . . ?
C6 C5 N3 Co1 -42.6(4) . . . . ?
P3 C9 N3 C5 155.4(3) . . . . ?
P3 C9 N3 C4 -80.1(4) . . . . ?
P3 C9 N3 Co1 39.9(3) . . . . ?
C3 C4 N3 C5 -137.9(3) . . . . ?
C3 C4 N3 C9 97.5(4) . . . . ?
C3 C4 N3 Co1 -21.5(4) . . . . ?
O3 P1 O1 Co1 -119.86(19) . . . . ?
O2 P1 O1 Co1 112.33(19) . . . . ?
C7 P1 O1 Co1 -1.9(2) . . . . ?
O3 P1 O2 Co2 63.0(2) . . . . ?
O1 P1 O2 Co2 -170.58(18) . . . . ?
C7 P1 O2 Co2 -61.0(2) . . . . ?
O3 P1 O2 Co2 -116.1(2) . . . 5_666 ?
O1 P1 O2 Co2 10.3(2) . . . 5_666 ?
C7 P1 O2 Co2 119.9(2) . . . 5_666 ?
O6 P2 O4 Co1 121.66(18) . . . . ?
O5 P2 O4 Co1 -111.40(19) . . . . ?
C8 P2 O4 Co1 7.4(2) . . . . ?
O6 P2 O5 Co2 -45.6(3) . . . 5_656 ?
O4 P2 O5 Co2 -173.1(2) . . . 5_656 ?
C8 P2 O5 Co2 75.4(3) . . . 5_656 ?
O9 P3 O7 Co1 -113.61(19) . . . . ?
O8 P3 O7 Co1 117.32(18) . . . . ?
C9 P3 O7 Co1 7.9(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8C O6 0.82 1.75 2.556(4) 167.0 7_656
O1W H1WA O5W 0.90 1.95 2.847(5) 175.5 3_455
O1W H1WB O6 0.90 1.87 2.754(4) 167.5 5_656
O2W H2WA O1 0.90 1.98 2.766(4) 144.6 5_666
O2W H2WB O9 0.90 1.77 2.670(4) 178.6 3_455
O3W H3WA O5 0.90 2.18 3.059(4) 164.9 1_565
O3W H3WB O4 0.90 1.92 2.814(4) 175.4 5_666
O4W H4WA O6W 0.90 2.37 3.087(5) 136.3 7_656
O4W H4WB O6 0.90 2.00 2.876(5) 164.6 .
O5W H5WA O6W 0.90 1.88 2.707(5) 152.1 .
O5W H5WB O9 0.90 1.85 2.698(5) 156.9 .
O6W H6WB O3 0.90 1.91 2.792(5) 167.4 4_645
O6W H6WA O3 0.90 1.83 2.717(4) 167.7 3_545

_refine_diff_density_max         0.828
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.138

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-5(H2O)
_database_code_depnum_ccdc_archive 'CCDC 2158582'
loop_
_audit_author_name
_audit_author_address
'Songsong BAO'
;Nanjing University
China
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         
'C18 H50 Co4 N6 O24 P6, 9(H2O), H O0.50, H O0.50'
_chemical_formula_sum            'C18 H70 Co4 N6 O34 P6'
_chemical_formula_weight         1336.34

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'

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

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

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

_cell_length_a                   12.790(16)
_cell_length_b                   14.685(18)
_cell_length_c                   15.514(19)
_cell_angle_alpha                103.49(5)
_cell_angle_beta                 108.36(5)
_cell_angle_gamma                103.32(6)
_cell_volume                     2539(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    5470
_cell_measurement_theta_min      2.684
_cell_measurement_theta_max      27.442

_exptl_crystal_description       needle-like
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.573
_shelx_estimated_absorpt_T_min   0.744
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5906
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 with TXS'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 4K
_diffrn_reflns_number            16277
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.293
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             8826
_reflns_number_gt                6573
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX 3'
_computing_cell_refinement       'APEX 3'
_computing_data_reduction        "'APEX 3"
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1081P)²+18.1884P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8826
_refine_ls_number_parameters     622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0739
_refine_ls_wR_factor_ref         0.2099
_refine_ls_wR_factor_gt          0.1942
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.70077(8) 0.31926(7) 1.06019(7) 0.0115(2) Uani 1 1 d . . . . .
Co2 Co 0.65359(8) 0.57449(7) 0.81309(7) 0.0123(2) Uani 1 1 d . . . . .
Co3 Co 0.72185(8) 0.35585(7) 0.57280(7) 0.0124(2) Uani 1 1 d . . . . .
Co4 Co 0.63145(8) 0.54174(7) 0.28874(7) 0.0128(2) Uani 1 1 d . . . . .
P1 P 0.73968(15) 0.50007(13) 1.00029(13) 0.0121(4) Uani 1 1 d . . . . .
P2 P 0.51420(15) 0.30005(13) 1.13713(13) 0.0124(4) Uani 1 1 d . . . . .
P3 P 0.91983(16) 0.32315(14) 1.20411(13) 0.0150(4) Uani 1 1 d . . . . .
P4 P 0.53606(15) 0.34824(14) 0.64825(13) 0.0127(4) Uani 1 1 d . . . . .
P5 P 0.76895(15) 0.53374(14) 0.51122(13) 0.0146(4) Uani 1 1 d . . . . .
P6 P 0.93459(16) 0.34531(14) 0.71298(14) 0.0160(4) Uani 1 1 d . . . . .
C1 C 0.6449(6) 0.2659(6) 0.8615(5) 0.0195(16) Uani 1 1 d . . . . .
H1A H 0.637872 0.195829 0.833366 0.023 Uiso 1 1 calc R U . . .
H1B H 0.653820 0.300201 0.815042 0.023 Uiso 1 1 calc R U . . .
C2 C 0.5352(6) 0.2702(6) 0.8780(5) 0.0182(15) Uani 1 1 d . . . . .
H2A H 0.528380 0.336913 0.883608 0.022 Uiso 1 1 calc R U . . .
H2B H 0.465756 0.220980 0.822890 0.022 Uiso 1 1 calc R U . . .
C3 C 0.5177(7) 0.1384(5) 0.9511(6) 0.0199(16) Uani 1 1 d . . . . .
H3A H 0.520912 0.106781 0.888653 0.024 Uiso 1 1 calc R U . . .
H3B H 0.438421 0.107770 0.947829 0.024 Uiso 1 1 calc R U . . .
C4 C 0.6073(6) 0.1202(5) 1.0315(5) 0.0183(15) Uani 1 1 d . . . . .
H4A H 0.586029 0.128167 1.088272 0.022 Uiso 1 1 calc R U . . .
H4B H 0.608906 0.051782 1.009403 0.022 Uiso 1 1 calc R U . . .
C5 C 0.7732(7) 0.1629(5) 0.9826(5) 0.0186(16) Uani 1 1 d . . . . .
H5A H 0.832044 0.131486 1.006537 0.022 Uiso 1 1 calc R U . . .
H5B H 0.710001 0.113852 0.922820 0.022 Uiso 1 1 calc R U . . .
C6 C 0.8284(7) 0.2518(6) 0.9616(6) 0.0218(17) Uani 1 1 d . . . . .
H6A H 0.906124 0.290223 1.013488 0.026 Uiso 1 1 calc R U . . .
H6B H 0.838716 0.230877 0.900178 0.026 Uiso 1 1 calc R U . . .
C7 C 0.8157(6) 0.4168(5) 0.9650(5) 0.0165(15) Uani 1 1 d . . . . .
H7A H 0.821082 0.418595 0.903096 0.020 Uiso 1 1 calc R U . . .
H7B H 0.895891 0.438423 1.014277 0.020 Uiso 1 1 calc R U . . .
C8 C 0.4619(6) 0.2860(5) 1.0092(5) 0.0150(15) Uani 1 1 d . . . . .
H8A H 0.381286 0.238748 0.975277 0.018 Uiso 1 1 calc R U . . .
H8B H 0.461599 0.350692 1.000654 0.018 Uiso 1 1 calc R U . . .
C9 C 0.8051(6) 0.2039(5) 1.1560(5) 0.0162(15) Uani 1 1 d . . . . .
H9A H 0.839372 0.149909 1.152189 0.019 Uiso 1 1 calc R U . . .
H9B H 0.762098 0.199915 1.198796 0.019 Uiso 1 1 calc R U . . .
C10 C 0.5578(6) 0.3138(6) 0.3903(5) 0.0181(15) Uani 1 1 d . . . . .
H10A H 0.557302 0.382426 0.397089 0.022 Uiso 1 1 calc R U . . .
H10B H 0.486275 0.267603 0.335095 0.022 Uiso 1 1 calc R U . . .
C11 C 0.6657(6) 0.3015(6) 0.3735(5) 0.0215(17) Uani 1 1 d . . . . .
H11A H 0.653371 0.230162 0.345587 0.026 Uiso 1 1 calc R U . . .
H11B H 0.678513 0.334502 0.327114 0.026 Uiso 1 1 calc R U . . .
C12 C 0.8420(7) 0.2783(6) 0.4724(6) 0.0209(16) Uani 1 1 d . . . . .
H12A H 0.920511 0.313515 0.524146 0.025 Uiso 1 1 calc R U . . .
H12B H 0.851208 0.255493 0.410727 0.025 Uiso 1 1 calc R U . . .
C13 C 0.7802(7) 0.1909(6) 0.4931(6) 0.0210(16) Uani 1 1 d . . . . .
H13A H 0.835159 0.156128 0.516622 0.025 Uiso 1 1 calc R U . . .
H13B H 0.715412 0.143788 0.433121 0.025 Uiso 1 1 calc R U . . .
C14 C 0.6113(6) 0.1589(5) 0.5410(5) 0.0188(16) Uani 1 1 d . . . . .
H14A H 0.589619 0.169910 0.597531 0.023 Uiso 1 1 calc R U . . .
H14B H 0.606399 0.088620 0.518487 0.023 Uiso 1 1 calc R U . . .
C15 C 0.5287(6) 0.1818(5) 0.4618(5) 0.0186(15) Uani 1 1 d . . . . .
H15A H 0.530724 0.148327 0.399404 0.022 Uiso 1 1 calc R U . . .
H15B H 0.448116 0.155879 0.458016 0.022 Uiso 1 1 calc R U . . .
C16 C 0.4868(6) 0.3373(5) 0.5213(5) 0.0143(14) Uani 1 1 d . . . . .
H16A H 0.403929 0.295017 0.486801 0.017 Uiso 1 1 calc R U . . .
H16B H 0.494185 0.403592 0.514327 0.017 Uiso 1 1 calc R U . . .
C17 C 0.8423(6) 0.4472(5) 0.4784(5) 0.0156(15) Uani 1 1 d . . . . .
H17A H 0.851158 0.448339 0.417514 0.019 Uiso 1 1 calc R U . . .
H17B H 0.920984 0.466360 0.529310 0.019 Uiso 1 1 calc R U . . .
C18 C 0.8116(6) 0.2316(6) 0.6655(6) 0.0207(16) Uani 1 1 d . . . . .
H18A H 0.839369 0.173702 0.660500 0.025 Uiso 1 1 calc R U . . .
H18B H 0.769267 0.231811 0.709064 0.025 Uiso 1 1 calc R U . . .
N1 N 0.7515(5) 0.3143(5) 0.9548(4) 0.0154(13) Uani 1 1 d . . . . .
N2 N 0.5412(5) 0.2482(4) 0.9684(4) 0.0139(12) Uani 1 1 d . . . . .
N3 N 0.7234(5) 0.1926(4) 1.0578(4) 0.0155(13) Uani 1 1 d . . . . .
N4 N 0.5615(5) 0.2919(5) 0.4801(4) 0.0165(13) Uani 1 1 d . . . . .
N5 N 0.7714(5) 0.3461(5) 0.4666(4) 0.0152(13) Uani 1 1 d . . . . .
N6 N 0.7322(5) 0.2248(4) 0.5682(4) 0.0156(13) Uani 1 1 d . . . . .
O1 O 0.6822(4) 0.4462(4) 1.0569(3) 0.0141(10) Uani 1 1 d . . . . .
O2 O 0.6457(4) 0.5057(4) 0.9143(3) 0.0151(10) Uani 1 1 d . . . . .
O3 O 0.8297(4) 0.6012(4) 1.0619(3) 0.0168(11) Uani 1 1 d . . . . .
O4 O 0.6454(4) 0.3197(4) 1.1617(3) 0.0134(10) Uani 1 1 d . . . . .
O5 O 0.4539(4) 0.2048(4) 1.1467(4) 0.0210(11) Uani 1 1 d . . . . .
O6 O 0.4974(4) 0.3905(3) 1.1955(3) 0.0131(10) Uani 1 1 d . . . . .
O7 O 0.8571(4) 0.3867(4) 1.1564(4) 0.0153(10) Uani 1 1 d . . . . .
O8 O 0.9477(4) 0.3572(4) 1.3134(4) 0.0216(12) Uani 1 1 d . . . . .
H8C H 1.014630 0.356584 1.343542 0.032 Uiso 1 1 calc R U . . .
O9 O 1.0225(4) 0.3133(4) 1.1811(4) 0.0212(11) Uani 1 1 d . . . . .
O10 O 0.5237(4) 0.4416(3) 0.7061(3) 0.0136(10) Uani 1 1 d . . . . .
O11 O 0.6652(4) 0.3590(4) 0.6740(3) 0.0143(10) Uani 1 1 d . . . . .
O12 O 0.4669(4) 0.2558(4) 0.6581(4) 0.0185(11) Uani 1 1 d . . . . .
O13 O 0.7152(4) 0.4871(4) 0.5733(3) 0.0155(10) Uani 1 1 d . . . . .
O14 O 0.6773(4) 0.5378(4) 0.4247(3) 0.0199(11) Uani 1 1 d . . . . .
O15 O 0.8628(4) 0.6338(4) 0.5707(4) 0.0203(11) Uani 1 1 d . . . . .
O16 O 0.8793(4) 0.4142(4) 0.6689(4) 0.0174(11) Uani 1 1 d . . . . .
O17 O 0.9663(4) 0.3785(4) 0.8234(4) 0.0205(11) Uani 1 1 d . . . . .
H17C H 1.035581 0.382062 0.852013 0.031 Uiso 1 1 calc R U . . .
O18 O 1.0346(4) 0.3281(4) 0.6890(4) 0.0227(12) Uani 1 1 d . . . . .
O1W O 0.7663(5) 0.7049(4) 0.9327(4) 0.0256(12) Uani 1 1 d . . . . .
H1WA H 0.801356 0.691341 0.986799 0.038 Uiso 1 1 d R U . . .
H1WB H 0.791176 0.766847 0.930776 0.038 Uiso 1 1 d R U . . .
O2W O 0.8041(4) 0.5388(4) 0.8175(4) 0.0174(11) Uani 1 1 d . . . . .
H2WA H 0.786929 0.486291 0.765620 0.026 Uiso 1 1 d R U . . .
H2WB H 0.859103 0.596033 0.828950 0.026 Uiso 1 1 d R U . . .
O3W O 0.6688(5) 0.6268(4) 0.7012(4) 0.0220(12) Uani 1 1 d . . . . .
H3WA H 0.708194 0.692017 0.719967 0.033 Uiso 1 1 d R U . . .
H3WB H 0.680984 0.582782 0.657503 0.033 Uiso 1 1 d R U . . .
O4W O 0.7189(5) 0.7001(4) 0.3344(4) 0.0227(12) Uani 1 1 d . . . . .
H4WA H 0.658506 0.713413 0.346269 0.034 Uiso 1 1 d R U . . .
H4WB H 0.735892 0.717131 0.287115 0.034 Uiso 1 1 d R U . . .
O5W O 0.7828(4) 0.5186(4) 0.2842(4) 0.0172(11) Uani 1 1 d . . . . .
H5WA H 0.771789 0.462421 0.238707 0.026 Uiso 1 1 d R U . . .
H5WB H 0.841821 0.573488 0.296889 0.026 Uiso 1 1 d R U . . .
O6W O 0.5898(4) 0.5575(4) 0.1514(4) 0.0164(11) Uani 1 1 d . . . . .
H6WA H 0.636390 0.527907 0.131266 0.025 Uiso 1 1 d R U . . .
H6WB H 0.512129 0.531219 0.117592 0.025 Uiso 1 1 d R U . . .
O7W O 0.9204(11) 0.7808(9) 0.5058(11) 0.146(6) Uani 1 1 d . . . . .
O8W O 0.4872(8) 0.0573(5) 0.2174(6) 0.060(2) Uani 1 1 d . . . . .
O9W O 0.2545(9) 0.0670(8) 0.0096(8) 0.106(4) Uani 1 1 d . . . . .
O10W O 0.1503(13) 0.1982(9) 0.2486(19) 0.232(12) Uani 1 1 d . . . . .
O11W O 0.2288(10) 0.0250(9) 0.3993(9) 0.109(4) Uani 1 1 d . . . . .
O12W O 0.3709(10) 0.0597(6) 0.5908(9) 0.097(4) Uani 1 1 d . . . . .
O13W O 0.1870(6) 0.2462(5) 0.7976(5) 0.0434(17) Uani 1 1 d . . . . .
O14W O 0.1809(12) 0.0627(8) 0.8189(10) 0.125(5) Uani 1 1 d . . . . .
O15W O 0.6892(9) 0.0203(7) 0.2805(7) 0.082(3) Uani 1 1 d . . . . .
O16W O 0.9411(16) 0.8388(13) 0.9215(15) 0.075(5) Uani 0.5 1 d . . P . .
O17W O 0.2884(14) 0.9620(9) 0.2473(9) 0.049(4) Uani 0.5 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O4 1.918(5) . ?
Co1 O7 1.930(6) . ?
Co1 N1 1.933(6) . ?
Co1 N3 1.941(6) . ?
Co1 O1 1.943(5) . ?
Co1 N2 1.944(7) . ?
Co2 O2 2.071(5) . ?
Co2 O6 2.083(5) 2_667 ?
Co2 O2W 2.094(5) . ?
Co2 O3W 2.099(5) . ?
Co2 O1W 2.139(6) . ?
Co2 O10 2.140(6) . ?
Co3 O11 1.921(5) . ?
Co3 N5 1.930(6) . ?
Co3 O16 1.932(6) . ?
Co3 N4 1.945(7) . ?
Co3 N6 1.946(6) . ?
Co3 O13 1.948(5) . ?
Co4 O14 2.022(5) . ?
Co4 O5W 2.060(5) . ?
Co4 O10 2.078(5) 2_666 ?
Co4 O6W 2.110(5) . ?
Co4 O4W 2.167(6) . ?
Co4 O6 2.270(6) 1_554 ?
P1 O3 1.516(6) . ?
P1 O2 1.523(5) . ?
P1 O1 1.549(5) . ?
P1 C7 1.820(7) . ?
P2 O5 1.498(6) . ?
P2 O6 1.524(5) . ?
P2 O4 1.539(5) . ?
P2 C8 1.828(8) . ?
P3 O9 1.494(5) . ?
P3 O7 1.535(5) . ?
P3 O8 1.548(6) . ?
P3 C9 1.815(8) . ?
P4 O12 1.509(5) . ?
P4 O10 1.525(5) . ?
P4 O11 1.532(5) . ?
P4 C16 1.824(7) . ?
P5 O14 1.503(5) . ?
P5 O15 1.520(6) . ?
P5 O13 1.542(5) . ?
P5 C17 1.817(7) . ?
P6 O18 1.497(5) . ?
P6 O16 1.530(5) . ?
P6 O17 1.555(6) . ?
P6 C18 1.814(8) . ?
C1 N1 1.513(9) . ?
C1 C2 1.516(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.493(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.512(9) . ?
C3 C4 1.530(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N3 1.480(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.494(10) . ?
C5 N3 1.521(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N1 1.489(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N1 1.484(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N2 1.495(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N3 1.496(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N4 1.491(9) . ?
C10 C11 1.524(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N5 1.505(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N5 1.489(9) . ?
C12 C13 1.503(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N6 1.518(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N6 1.488(9) . ?
C14 C15 1.508(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N4 1.506(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N4 1.498(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N5 1.486(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N6 1.495(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
O8 H8C 0.8400 . ?
O17 H17C 0.8400 . ?
O1W H1WA 0.9094 . ?
O1W H1WB 0.9028 . ?
O2W H2WA 0.9009 . ?
O2W H2WB 0.9004 . ?
O3W H3WA 0.9007 . ?
O3W H3WB 0.9005 . ?
O4W H4WA 0.9005 . ?
O4W H4WB 0.9000 . ?
O5W H5WA 0.9007 . ?
O5W H5WB 0.9002 . ?
O6W H6WA 0.9033 . ?
O6W H6WB 0.9005 . ?

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
O4 Co1 O7 88.9(2) . . ?
O4 Co1 N1 177.8(2) . . ?
O7 Co1 N1 93.1(2) . . ?
O4 Co1 N3 90.7(2) . . ?
O7 Co1 N3 89.7(2) . . ?
N1 Co1 N3 88.3(2) . . ?
O4 Co1 O1 92.7(2) . . ?
O7 Co1 O1 90.0(2) . . ?
N1 Co1 O1 88.3(2) . . ?
N3 Co1 O1 176.6(2) . . ?
O4 Co1 N2 88.3(2) . . ?
O7 Co1 N2 176.8(2) . . ?
N1 Co1 N2 89.7(3) . . ?
N3 Co1 N2 88.9(3) . . ?
O1 Co1 N2 91.5(2) . . ?
O2 Co2 O6 93.18(19) . 2_667 ?
O2 Co2 O2W 88.22(19) . . ?
O6 Co2 O2W 178.35(19) 2_667 . ?
O2 Co2 O3W 171.5(2) . . ?
O6 Co2 O3W 93.2(2) 2_667 . ?
O2W Co2 O3W 85.3(2) . . ?
O2 Co2 O1W 86.2(2) . . ?
O6 Co2 O1W 94.3(2) 2_667 . ?
O2W Co2 O1W 86.6(2) . . ?
O3W Co2 O1W 98.9(2) . . ?
O2 Co2 O10 87.5(2) . . ?
O6 Co2 O10 79.5(2) 2_667 . ?
O2W Co2 O10 99.7(2) . . ?
O3W Co2 O10 88.2(2) . . ?
O1W Co2 O10 170.9(2) . . ?
O11 Co3 N5 176.8(2) . . ?
O11 Co3 O16 89.1(2) . . ?
N5 Co3 O16 93.6(2) . . ?
O11 Co3 N4 88.5(2) . . ?
N5 Co3 N4 88.7(3) . . ?
O16 Co3 N4 176.7(2) . . ?
O11 Co3 N6 89.9(2) . . ?
N5 Co3 N6 88.4(3) . . ?
O16 Co3 N6 89.3(2) . . ?
N4 Co3 N6 88.3(3) . . ?
O11 Co3 O13 92.7(2) . . ?
N5 Co3 O13 89.0(2) . . ?
O16 Co3 O13 90.3(2) . . ?
N4 Co3 O13 92.1(3) . . ?
N6 Co3 O13 177.4(2) . . ?
O14 Co4 O5W 90.4(2) . . ?
O14 Co4 O10 88.4(2) . 2_666 ?
O5W Co4 O10 177.24(19) . 2_666 ?
O14 Co4 O6W 175.7(2) . . ?
O5W Co4 O6W 89.78(19) . . ?
O10 Co4 O6W 91.60(19) 2_666 . ?
O14 Co4 O4W 93.8(2) . . ?
O5W Co4 O4W 89.2(2) . . ?
O10 Co4 O4W 93.4(2) 2_666 . ?
O6W Co4 O4W 81.9(2) . . ?
O14 Co4 O6 104.8(2) . 1_554 ?
O5W Co4 O6 101.3(2) . 1_554 ?
O10 Co4 O6 76.66(19) 2_666 1_554 ?
O6W Co4 O6 79.4(2) . 1_554 ?
O4W Co4 O6 158.4(2) . 1_554 ?
O3 P1 O2 111.8(3) . . ?
O3 P1 O1 113.7(3) . . ?
O2 P1 O1 109.8(3) . . ?
O3 P1 C7 108.1(3) . . ?
O2 P1 C7 112.6(3) . . ?
O1 P1 C7 100.3(3) . . ?
O5 P2 O6 113.5(3) . . ?
O5 P2 O4 113.6(3) . . ?
O6 P2 O4 109.0(3) . . ?
O5 P2 C8 107.7(3) . . ?
O6 P2 C8 111.4(3) . . ?
O4 P2 C8 100.9(3) . . ?
O9 P3 O7 114.8(3) . . ?
O9 P3 O8 113.3(3) . . ?
O7 P3 O8 110.5(3) . . ?
O9 P3 C9 110.6(3) . . ?
O7 P3 C9 102.1(3) . . ?
O8 P3 C9 104.5(3) . . ?
O12 P4 O10 112.0(3) . . ?
O12 P4 O11 113.3(3) . . ?
O10 P4 O11 110.3(3) . . ?
O12 P4 C16 108.9(3) . . ?
O10 P4 C16 110.0(3) . . ?
O11 P4 C16 101.9(3) . . ?
O14 P5 O15 112.7(3) . . ?
O14 P5 O13 112.0(3) . . ?
O15 P5 O13 111.7(3) . . ?
O14 P5 C17 112.2(3) . . ?
O15 P5 C17 107.0(3) . . ?
O13 P5 C17 100.5(3) . . ?
O18 P6 O16 116.0(3) . . ?
O18 P6 O17 111.7(3) . . ?
O16 P6 O17 110.6(3) . . ?
O18 P6 C18 111.4(3) . . ?
O16 P6 C18 102.0(3) . . ?
O17 P6 C18 104.1(3) . . ?
N1 C1 C2 110.9(6) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C1 109.1(6) . . ?
N2 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N2 C3 C4 111.0(6) . . ?
N2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
N2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N3 C4 C3 108.6(6) . . ?
N3 C4 H4A 110.0 . . ?
C3 C4 H4A 110.0 . . ?
N3 C4 H4B 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
C6 C5 N3 110.3(6) . . ?
C6 C5 H5A 109.6 . . ?
N3 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
N3 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N1 C6 C5 108.6(6) . . ?
N1 C6 H6A 110.0 . . ?
C5 C6 H6A 110.0 . . ?
N1 C6 H6B 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
N1 C7 P1 109.5(4) . . ?
N1 C7 H7A 109.8 . . ?
P1 C7 H7A 109.8 . . ?
N1 C7 H7B 109.8 . . ?
P1 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
N2 C8 P2 108.5(5) . . ?
N2 C8 H8A 110.0 . . ?
P2 C8 H8A 110.0 . . ?
N2 C8 H8B 110.0 . . ?
P2 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
N3 C9 P3 109.0(5) . . ?
N3 C9 H9A 109.9 . . ?
P3 C9 H9A 109.9 . . ?
N3 C9 H9B 109.9 . . ?
P3 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
N4 C10 C11 107.9(6) . . ?
N4 C10 H10A 110.1 . . ?
C11 C10 H10A 110.1 . . ?
N4 C10 H10B 110.1 . . ?
C11 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
N5 C11 C10 110.5(6) . . ?
N5 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
N5 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N5 C12 C13 108.5(6) . . ?
N5 C12 H12A 110.0 . . ?
C13 C12 H12A 110.0 . . ?
N5 C12 H12B 110.0 . . ?
C13 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
C12 C13 N6 110.4(6) . . ?
C12 C13 H13A 109.6 . . ?
N6 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
N6 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
N6 C14 C15 109.0(6) . . ?
N6 C14 H14A 109.9 . . ?
C15 C14 H14A 109.9 . . ?
N6 C14 H14B 109.9 . . ?
C15 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
N4 C15 C14 110.9(6) . . ?
N4 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.0 . . ?
N4 C16 P4 107.8(5) . . ?
N4 C16 H16A 110.1 . . ?
P4 C16 H16A 110.1 . . ?
N4 C16 H16B 110.1 . . ?
P4 C16 H16B 110.1 . . ?
H16A C16 H16B 108.5 . . ?
N5 C17 P5 108.6(4) . . ?
N5 C17 H17A 110.0 . . ?
P5 C17 H17A 110.0 . . ?
N5 C17 H17B 110.0 . . ?
P5 C17 H17B 110.0 . . ?
H17A C17 H17B 108.3 . . ?
N6 C18 P6 108.5(5) . . ?
N6 C18 H18A 110.0 . . ?
P6 C18 H18A 110.0 . . ?
N6 C18 H18B 110.0 . . ?
P6 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
C7 N1 C6 111.3(6) . . ?
C7 N1 C1 111.8(6) . . ?
C6 N1 C1 109.9(6) . . ?
C7 N1 Co1 108.7(4) . . ?
C6 N1 Co1 106.6(4) . . ?
C1 N1 Co1 108.3(4) . . ?
C2 N2 C8 112.2(5) . . ?
C2 N2 C3 110.0(6) . . ?
C8 N2 C3 112.1(5) . . ?
C2 N2 Co1 105.6(4) . . ?
C8 N2 Co1 108.0(4) . . ?
C3 N2 Co1 108.6(4) . . ?
C4 N3 C9 111.1(5) . . ?
C4 N3 C5 110.6(6) . . ?
C9 N3 C5 111.3(5) . . ?
C4 N3 Co1 106.8(4) . . ?
C9 N3 Co1 108.2(4) . . ?
C5 N3 Co1 108.7(4) . . ?
C10 N4 C16 110.8(5) . . ?
C10 N4 C15 110.5(6) . . ?
C16 N4 C15 112.6(5) . . ?
C10 N4 Co3 106.5(4) . . ?
C16 N4 Co3 107.3(4) . . ?
C15 N4 Co3 109.0(4) . . ?
C17 N5 C12 111.5(5) . . ?
C17 N5 C11 112.1(6) . . ?
C12 N5 C11 109.4(6) . . ?
C17 N5 Co3 108.0(4) . . ?
C12 N5 Co3 106.5(4) . . ?
C11 N5 Co3 109.2(4) . . ?
C14 N6 C18 111.7(5) . . ?
C14 N6 C13 111.1(6) . . ?
C18 N6 C13 110.7(5) . . ?
C14 N6 Co3 106.2(4) . . ?
C18 N6 Co3 108.5(5) . . ?
C13 N6 Co3 108.5(4) . . ?
P1 O1 Co1 117.9(3) . . ?
P1 O2 Co2 132.4(3) . . ?
P2 O4 Co1 118.2(3) . . ?
P2 O6 Co2 130.7(3) . 2_667 ?
P2 O6 Co4 128.8(3) . 1_556 ?
Co2 O6 Co4 98.9(2) 2_667 1_556 ?
P3 O7 Co1 117.0(3) . . ?
P3 O8 H8C 109.5 . . ?
P4 O10 Co4 125.6(3) . 2_666 ?
P4 O10 Co2 130.6(3) . . ?
Co4 O10 Co2 103.3(2) 2_666 . ?
P4 O11 Co3 117.1(3) . . ?
P5 O13 Co3 117.1(3) . . ?
P5 O14 Co4 147.6(3) . . ?
P6 O16 Co3 117.3(3) . . ?
P6 O17 H17C 109.5 . . ?
Co2 O1W H1WA 113.0 . . ?
Co2 O1W H1WB 126.5 . . ?
H1WA O1W H1WB 119.3 . . ?
Co2 O2W H2WA 110.1 . . ?
Co2 O2W H2WB 106.1 . . ?
H2WA O2W H2WB 119.4 . . ?
Co2 O3W H3WA 114.7 . . ?
Co2 O3W H3WB 111.7 . . ?
H3WA O3W H3WB 120.2 . . ?
Co4 O4W H4WA 91.8 . . ?
Co4 O4W H4WB 110.7 . . ?
H4WA O4W H4WB 118.5 . . ?
Co4 O5W H5WA 114.6 . . ?
Co4 O5W H5WB 115.6 . . ?
H5WA O5W H5WB 119.0 . . ?
Co4 O6W H6WA 99.3 . . ?
Co4 O6W H6WB 109.8 . . ?
H6WA O6W H6WB 118.4 . . ?

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
N1 C1 C2 N2 -41.4(8) . . . . ?
N2 C3 C4 N3 -40.1(7) . . . . ?
N3 C5 C6 N1 -42.3(8) . . . . ?
O3 P1 C7 N1 148.7(5) . . . . ?
O2 P1 C7 N1 -87.3(5) . . . . ?
O1 P1 C7 N1 29.4(5) . . . . ?
O5 P2 C8 N2 -91.2(5) . . . . ?
O6 P2 C8 N2 143.6(4) . . . . ?
O4 P2 C8 N2 28.0(5) . . . . ?
O9 P3 C9 N3 -92.4(5) . . . . ?
O7 P3 C9 N3 30.2(5) . . . . ?
O8 P3 C9 N3 145.3(4) . . . . ?
N4 C10 C11 N5 -42.2(8) . . . . ?
N5 C12 C13 N6 -42.0(8) . . . . ?
N6 C14 C15 N4 -40.5(7) . . . . ?
O12 P4 C16 N4 -91.4(5) . . . . ?
O10 P4 C16 N4 145.5(4) . . . . ?
O11 P4 C16 N4 28.5(5) . . . . ?
O14 P5 C17 N5 -84.5(5) . . . . ?
O15 P5 C17 N5 151.3(5) . . . . ?
O13 P5 C17 N5 34.6(5) . . . . ?
O18 P6 C18 N6 -92.7(5) . . . . ?
O16 P6 C18 N6 31.7(5) . . . . ?
O17 P6 C18 N6 146.8(4) . . . . ?
P1 C7 N1 C6 -159.3(5) . . . . ?
P1 C7 N1 C1 77.4(6) . . . . ?
P1 C7 N1 Co1 -42.1(6) . . . . ?
C5 C6 N1 C7 162.0(6) . . . . ?
C5 C6 N1 C1 -73.6(7) . . . . ?
C5 C6 N1 Co1 43.5(7) . . . . ?
C2 C1 N1 C7 -99.8(7) . . . . ?
C2 C1 N1 C6 136.0(6) . . . . ?
C2 C1 N1 Co1 20.0(7) . . . . ?
C1 C2 N2 C8 159.1(6) . . . . ?
C1 C2 N2 C3 -75.3(7) . . . . ?
C1 C2 N2 Co1 41.7(6) . . . . ?
P2 C8 N2 C2 -158.2(5) . . . . ?
P2 C8 N2 C3 77.3(6) . . . . ?
P2 C8 N2 Co1 -42.3(5) . . . . ?
C4 C3 N2 C2 133.5(6) . . . . ?
C4 C3 N2 C8 -100.9(7) . . . . ?
C4 C3 N2 Co1 18.4(7) . . . . ?
C3 C4 N3 C9 159.7(6) . . . . ?
C3 C4 N3 C5 -76.2(7) . . . . ?
C3 C4 N3 Co1 41.9(6) . . . . ?
P3 C9 N3 C4 -157.1(5) . . . . ?
P3 C9 N3 C5 79.2(6) . . . . ?
P3 C9 N3 Co1 -40.2(5) . . . . ?
C6 C5 N3 C4 137.6(6) . . . . ?
C6 C5 N3 C9 -98.4(7) . . . . ?
C6 C5 N3 Co1 20.7(7) . . . . ?
C11 C10 N4 C16 158.9(6) . . . . ?
C11 C10 N4 C15 -75.6(7) . . . . ?
C11 C10 N4 Co3 42.6(7) . . . . ?
P4 C16 N4 C10 -159.2(5) . . . . ?
P4 C16 N4 C15 76.6(6) . . . . ?
P4 C16 N4 Co3 -43.4(5) . . . . ?
C14 C15 N4 C10 134.9(6) . . . . ?
C14 C15 N4 C16 -100.7(7) . . . . ?
C14 C15 N4 Co3 18.3(6) . . . . ?
P5 C17 N5 C12 -161.0(5) . . . . ?
P5 C17 N5 C11 75.9(6) . . . . ?
P5 C17 N5 Co3 -44.4(5) . . . . ?
C13 C12 N5 C17 161.4(6) . . . . ?
C13 C12 N5 C11 -74.0(7) . . . . ?
C13 C12 N5 Co3 43.9(7) . . . . ?
C10 C11 N5 C17 -98.6(7) . . . . ?
C10 C11 N5 C12 137.1(6) . . . . ?
C10 C11 N5 Co3 21.0(7) . . . . ?
C15 C14 N6 C18 160.7(6) . . . . ?
C15 C14 N6 C13 -75.2(7) . . . . ?
C15 C14 N6 Co3 42.6(6) . . . . ?
P6 C18 N6 C14 -157.5(5) . . . . ?
P6 C18 N6 C13 78.1(6) . . . . ?
P6 C18 N6 Co3 -40.8(5) . . . . ?
C12 C13 N6 C14 136.2(7) . . . . ?
C12 C13 N6 C18 -99.1(7) . . . . ?
C12 C13 N6 Co3 19.8(7) . . . . ?
O3 P1 O1 Co1 -119.4(3) . . . . ?
O2 P1 O1 Co1 114.5(3) . . . . ?
C7 P1 O1 Co1 -4.2(4) . . . . ?
O3 P1 O2 Co2 47.4(5) . . . . ?
O1 P1 O2 Co2 174.6(3) . . . . ?
C7 P1 O2 Co2 -74.6(5) . . . . ?
O5 P2 O4 Co1 113.6(3) . . . . ?
O6 P2 O4 Co1 -118.8(3) . . . . ?
C8 P2 O4 Co1 -1.4(4) . . . . ?
O5 P2 O6 Co2 -61.7(5) . . . 2_667 ?
O4 P2 O6 Co2 170.6(3) . . . 2_667 ?
C8 P2 O6 Co2 60.1(4) . . . 2_667 ?
O5 P2 O6 Co4 136.1(3) . . . 1_556 ?
O4 P2 O6 Co4 8.4(4) . . . 1_556 ?
C8 P2 O6 Co4 -102.1(4) . . . 1_556 ?
O9 P3 O7 Co1 112.9(3) . . . . ?
O8 P3 O7 Co1 -117.5(3) . . . . ?
C9 P3 O7 Co1 -6.8(4) . . . . ?
O12 P4 O10 Co4 -44.6(4) . . . 2_666 ?
O11 P4 O10 Co4 -171.7(3) . . . 2_666 ?
C16 P4 O10 Co4 76.7(4) . . . 2_666 ?
O12 P4 O10 Co2 125.5(4) . . . . ?
O11 P4 O10 Co2 -1.6(5) . . . . ?
C16 P4 O10 Co2 -113.2(4) . . . . ?
O12 P4 O11 Co3 116.2(3) . . . . ?
O10 P4 O11 Co3 -117.4(3) . . . . ?
C16 P4 O11 Co3 -0.6(4) . . . . ?
O14 P5 O13 Co3 109.3(4) . . . . ?
O15 P5 O13 Co3 -123.2(3) . . . . ?
C17 P5 O13 Co3 -10.0(4) . . . . ?
O15 P5 O14 Co4 78.7(7) . . . . ?
O13 P5 O14 Co4 -154.3(6) . . . . ?
C17 P5 O14 Co4 -42.2(7) . . . . ?
O18 P6 O16 Co3 112.6(4) . . . . ?
O17 P6 O16 Co3 -118.9(3) . . . . ?
C18 P6 O16 Co3 -8.7(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O8 H8C O15 0.84 1.66 2.474(8) 163.8 2_767 yes
O17 H17C O3 0.84 1.74 2.556(7) 164.7 2_767 yes
O1W H1WA O3 0.91 1.98 2.822(8) 153.5 . yes
O1W H1WB O16W 0.90 2.03 2.697(18) 129.5 . yes
O2W H2WA O11 0.90 1.99 2.773(8) 144.3 . yes
O2W H2WB O9 0.90 1.85 2.712(7) 161.0 2_767 yes
O3W H3WA O10W 0.90 1.96 2.785(13) 151.4 2_666 yes
O3W H3WB O13 0.90 1.91 2.811(7) 175.3 . yes
O4W H4WA O12 0.90 1.75 2.632(8) 165.8 2_666 yes
O4W H4WB O13W 0.90 1.97 2.852(8) 165.3 2_666 yes
O5W H5WA O7 0.90 2.20 2.973(7) 143.6 1_554 yes
O5W H5WB O18 0.90 1.79 2.688(8) 172.0 2_766 yes
O6W H6WA O1 0.90 1.79 2.662(7) 160.3 1_554 yes
O6W H6WB O2 0.90 1.83 2.703(8) 162.2 2_666 yes

_refine_diff_density_max         3.076
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.188

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2158583'
loop_
_audit_author_name
_audit_author_address
'Songsong BAO'
;Nanjing University
China
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H21 Co2 N3 O10 P3, 2(H2 O)'
_chemical_formula_sum            'C9 H25 Co2 N3 O12 P3'
_chemical_formula_weight         578.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   20.346(6)
_cell_length_b                   7.738(2)
_cell_length_c                   11.322(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1782.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3706
_cell_measurement_theta_min      2.632
_cell_measurement_theta_max      27.792

_exptl_crystal_description       rod-like
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.154
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.203
_shelx_estimated_absorpt_T_min   0.667
_shelx_estimated_absorpt_T_max   0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6323
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 4K
_diffrn_reflns_number            15926
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.002
_diffrn_reflns_theta_max         27.938
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4191
_reflns_number_gt                3523
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.884
_reflns_Friedel_fraction_max     0.970
_reflns_Friedel_fraction_full    0.988

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

_computing_data_collection       'APEX 3'
_computing_cell_refinement       'APEX 3'
_computing_data_reduction        "'APEX 3"
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+1.7774P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1345 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.029(16)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         4191
_refine_ls_number_parameters     262
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1084
_refine_ls_wR_factor_gt          0.1021
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.88111(5) 0.65328(12) 0.38447(11) 0.0142(2) Uani 1 1 d . . . . .
Co2 Co 0.70437(5) 0.24334(14) 0.63623(11) 0.0165(2) Uani 1 1 d . . . . .
P1 P 0.77248(9) 0.3985(2) 0.3882(2) 0.0144(4) Uani 1 1 d . . . . .
P2 P 1.00956(9) 0.4785(3) 0.3947(2) 0.0195(4) Uani 1 1 d . . . . .
P3 P 0.87015(11) 0.8720(3) 0.1682(2) 0.0209(5) Uani 1 1 d . . . . .
C1 C 0.8062(4) 0.6983(11) 0.5900(8) 0.0210(18) Uani 1 1 d . . . . .
H1A H 0.7650 0.6544 0.6210 0.025 Uiso 1 1 calc R U . . .
H1B H 0.8150 0.8087 0.6273 0.025 Uiso 1 1 calc R U . . .
C2 C 0.8615(4) 0.5718(11) 0.6195(8) 0.0218(18) Uani 1 1 d . . . . .
H2A H 0.8742 0.5838 0.7016 0.026 Uiso 1 1 calc R U . . .
H2B H 0.8470 0.4539 0.6065 0.026 Uiso 1 1 calc R U . . .
C3 C 0.9537(4) 0.7749(11) 0.5801(8) 0.0238(19) Uani 1 1 d . . . . .
H3A H 0.9939 0.7439 0.6210 0.029 Uiso 1 1 calc R U . . .
H3B H 0.9261 0.8383 0.6347 0.029 Uiso 1 1 calc R U . . .
C4 C 0.9699(4) 0.8884(10) 0.4746(8) 0.0223(19) Uani 1 1 d . . . . .
H4A H 0.9803 1.0047 0.5007 0.027 Uiso 1 1 calc R U . . .
H4B H 1.0077 0.8425 0.4327 0.027 Uiso 1 1 calc R U . . .
C5 C 0.8573(4) 1.0016(10) 0.4497(9) 0.0228(17) Uani 1 1 d . U . . .
H5A H 0.8658 1.0197 0.5331 0.027 Uiso 1 1 calc R U . . .
H5B H 0.8563 1.1135 0.4111 0.027 Uiso 1 1 calc R U . . .
C6 C 0.7917(4) 0.9114(9) 0.4337(9) 0.0222(16) Uani 1 1 d . U . . .
H6A H 0.7593 0.9612 0.4866 0.027 Uiso 1 1 calc R U . . .
H6B H 0.7763 0.9260 0.3532 0.027 Uiso 1 1 calc R U . . .
C7 C 0.7452(4) 0.6198(9) 0.4107(7) 0.0147(17) Uani 1 1 d . . . . .
H7A H 0.7312 0.6693 0.3361 0.018 Uiso 1 1 calc R U . . .
H7B H 0.7081 0.6216 0.4646 0.018 Uiso 1 1 calc R U . . .
C8 C 0.9646(4) 0.4633(10) 0.5321(8) 0.0206(18) Uani 1 1 d . . . . .
H8A H 0.9402 0.3558 0.5346 0.025 Uiso 1 1 calc R U . . .
H8B H 0.9950 0.4648 0.5981 0.025 Uiso 1 1 calc R U . . .
C9 C 0.9300(4) 0.9506(12) 0.2740(9) 0.027(2) Uani 1 1 d . . . . .
H9A H 0.9733 0.9074 0.2536 0.033 Uiso 1 1 calc R U . . .
H9B H 0.9314 1.0759 0.2719 0.033 Uiso 1 1 calc R U . . .
N1 N 0.8003(3) 0.7228(8) 0.4605(6) 0.0160(14) Uani 1 1 d . U . . .
N2 N 0.9186(3) 0.6126(9) 0.5407(6) 0.0180(15) Uani 1 1 d . . . . .
N3 N 0.9118(3) 0.8909(8) 0.3962(8) 0.0213(14) Uani 1 1 d . U . . .
O1 O 0.8471(2) 0.4211(6) 0.3790(6) 0.0158(11) Uani 1 1 d . . . . .
O2 O 0.7524(3) 0.2874(8) 0.4918(6) 0.0228(15) Uani 1 1 d . . . . .
O3 O 0.7452(3) 0.3310(8) 0.2733(6) 0.0195(14) Uani 1 1 d . . . . .
O4 O 0.9629(3) 0.5776(8) 0.3146(5) 0.0204(13) Uani 1 1 d . . . . .
O5 O 1.0151(4) 0.2913(8) 0.3472(7) 0.042(2) Uani 1 1 d . . . . .
H5C H 1.0535 0.2594 0.3509 0.063 Uiso 1 1 calc R U . . .
O6 O 1.0755(3) 0.5614(8) 0.4083(6) 0.0290(16) Uani 1 1 d . . . . .
O7 O 0.8462(3) 0.7037(7) 0.2291(5) 0.0186(13) Uani 1 1 d . . . . .
O8 O 0.8136(3) 1.0010(7) 0.1612(6) 0.0273(15) Uani 1 1 d . . . . .
O9 O 0.9036(4) 0.8419(9) 0.0532(7) 0.0350(17) Uani 1 1 d . . . . .
O1W O 0.6236(3) 0.3829(8) 0.6200(6) 0.0347(17) Uani 1 1 d . . . . .
H1WA H 0.6169 0.3784 0.5415 0.052 Uiso 1 1 d R U . . .
H1WB H 0.6142 0.4872 0.6508 0.052 Uiso 1 1 d R U . . .
O2W O 0.8807(5) 0.8695(13) 0.8421(9) 0.068(3) Uani 1 1 d . . . . .
H2WA H 0.8696 0.8931 0.9174 0.102 Uiso 1 1 d R U . . .
H2WB H 0.8667 0.9518 0.7919 0.102 Uiso 1 1 d R U . . .
O3W O 0.6192(4) 0.1845(12) 0.2505(9) 0.063(3) Uani 1 1 d . . . . .
H3WA H 0.6625 0.2064 0.2439 0.095 Uiso 1 1 d R U . . .
H3WB H 0.5996 0.2504 0.3059 0.095 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.926(5) . ?
Co1 N1 1.932(7) . ?
Co1 O4 1.934(6) . ?
Co1 O7 1.937(6) . ?
Co1 N3 1.946(6) . ?
Co1 N2 1.952(7) . ?
Co2 O8 1.932(6) 4_645 ?
Co2 O2 1.936(6) . ?
Co2 O1W 1.975(6) . ?
Co2 O3 1.980(6) 4_655 ?
P1 O3 1.507(7) . ?
P1 O2 1.511(7) . ?
P1 O1 1.533(5) . ?
P1 C7 1.817(7) . ?
P2 O6 1.495(6) . ?
P2 O4 1.520(6) . ?
P2 O5 1.550(6) . ?
P2 C8 1.808(9) . ?
P3 O9 1.488(8) . ?
P3 O8 1.524(6) . ?
P3 O7 1.552(6) . ?
P3 C9 1.814(9) . ?
C1 N1 1.483(12) . ?
C1 C2 1.528(11) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.498(11) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N2 1.512(10) . ?
C3 C4 1.519(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N3 1.480(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.517(11) . ?
C5 N3 1.526(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N1 1.501(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N1 1.487(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N2 1.490(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N3 1.505(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
O3 Co2 1.980(6) 4_654 ?
O5 H5C 0.8200 . ?
O8 Co2 1.932(6) 4_664 ?
O1W H1WA 0.9001 . ?
O1W H1WB 0.9000 . ?
O2W H2WA 0.9004 . ?
O2W H2WB 0.9001 . ?
O3W H3WA 0.9001 . ?
O3W H3WB 0.9002 . ?

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 N1 88.2(3) . . ?
O1 Co1 O4 90.8(2) . . ?
N1 Co1 O4 177.4(3) . . ?
O1 Co1 O7 91.5(3) . . ?
N1 Co1 O7 92.1(3) . . ?
O4 Co1 O7 90.3(3) . . ?
O1 Co1 N3 176.9(3) . . ?
N1 Co1 N3 88.8(3) . . ?
O4 Co1 N3 92.2(3) . . ?
O7 Co1 N3 89.4(3) . . ?
O1 Co1 N2 91.1(3) . . ?
N1 Co1 N2 88.5(3) . . ?
O4 Co1 N2 89.2(3) . . ?
O7 Co1 N2 177.3(3) . . ?
N3 Co1 N2 88.0(3) . . ?
O8 Co2 O2 113.0(3) 4_645 . ?
O8 Co2 O1W 112.8(3) 4_645 . ?
O2 Co2 O1W 104.2(3) . . ?
O8 Co2 O3 108.4(3) 4_645 4_655 ?
O2 Co2 O3 109.9(3) . 4_655 ?
O1W Co2 O3 108.5(3) . 4_655 ?
O3 P1 O2 111.9(3) . . ?
O3 P1 O1 110.2(4) . . ?
O2 P1 O1 112.7(4) . . ?
O3 P1 C7 109.6(4) . . ?
O2 P1 C7 110.2(4) . . ?
O1 P1 C7 101.8(3) . . ?
O6 P2 O4 113.9(4) . . ?
O6 P2 O5 111.8(4) . . ?
O4 P2 O5 108.1(4) . . ?
O6 P2 C8 113.1(4) . . ?
O4 P2 C8 103.3(4) . . ?
O5 P2 C8 106.0(4) . . ?
O9 P3 O8 113.7(4) . . ?
O9 P3 O7 113.6(4) . . ?
O8 P3 O7 109.6(4) . . ?
O9 P3 C9 108.9(4) . . ?
O8 P3 C9 108.8(4) . . ?
O7 P3 C9 101.5(4) . . ?
N1 C1 C2 110.9(7) . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C1 107.8(7) . . ?
N2 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
N2 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.5 . . ?
N2 C3 C4 110.5(7) . . ?
N2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N3 C4 C3 107.8(7) . . ?
N3 C4 H4A 110.1 . . ?
C3 C4 H4A 110.1 . . ?
N3 C4 H4B 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.5 . . ?
C6 C5 N3 109.5(6) . . ?
C6 C5 H5A 109.8 . . ?
N3 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
N3 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
N1 C6 C5 108.7(6) . . ?
N1 C6 H6A 110.0 . . ?
C5 C6 H6A 110.0 . . ?
N1 C6 H6B 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.3 . . ?
N1 C7 P1 109.1(5) . . ?
N1 C7 H7A 109.9 . . ?
P1 C7 H7A 109.9 . . ?
N1 C7 H7B 109.9 . . ?
P1 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
N2 C8 P2 108.9(5) . . ?
N2 C8 H8A 109.9 . . ?
P2 C8 H8A 109.9 . . ?
N2 C8 H8B 109.9 . . ?
P2 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
N3 C9 P3 109.8(6) . . ?
N3 C9 H9A 109.7 . . ?
P3 C9 H9A 109.7 . . ?
N3 C9 H9B 109.7 . . ?
P3 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C1 N1 C7 111.6(7) . . ?
C1 N1 C6 109.5(6) . . ?
C7 N1 C6 110.9(6) . . ?
C1 N1 Co1 109.6(5) . . ?
C7 N1 Co1 108.9(5) . . ?
C6 N1 Co1 106.3(5) . . ?
C8 N2 C2 111.3(6) . . ?
C8 N2 C3 111.5(7) . . ?
C2 N2 C3 111.4(7) . . ?
C8 N2 Co1 108.1(5) . . ?
C2 N2 Co1 105.7(5) . . ?
C3 N2 Co1 108.6(5) . . ?
C4 N3 C9 111.0(6) . . ?
C4 N3 C5 110.5(7) . . ?
C9 N3 C5 111.8(7) . . ?
C4 N3 Co1 106.6(5) . . ?
C9 N3 Co1 107.9(6) . . ?
C5 N3 Co1 109.0(5) . . ?
P1 O1 Co1 117.4(3) . . ?
P1 O2 Co2 153.2(4) . . ?
P1 O3 Co2 127.2(4) . 4_654 ?
P2 O4 Co1 116.5(4) . . ?
P2 O5 H5C 109.5 . . ?
P3 O7 Co1 117.2(3) . . ?
P3 O8 Co2 141.8(4) . 4_664 ?
Co2 O1W H1WA 101.3 . . ?
Co2 O1W H1WB 129.2 . . ?
H1WA O1W H1WB 112.7 . . ?
H2WA O2W H2WB 112.0 . . ?
H3WA O3W H3WB 112.5 . . ?

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
N1 C1 C2 N2 41.9(9) . . . . ?
N2 C3 C4 N3 43.0(9) . . . . ?
N3 C5 C6 N1 42.6(10) . . . . ?
O3 P1 C7 N1 -139.9(5) . . . . ?
O2 P1 C7 N1 96.6(6) . . . . ?
O1 P1 C7 N1 -23.2(6) . . . . ?
O6 P2 C8 N2 96.4(6) . . . . ?
O4 P2 C8 N2 -27.2(6) . . . . ?
O5 P2 C8 N2 -140.7(6) . . . . ?
O9 P3 C9 N3 -148.6(6) . . . . ?
O8 P3 C9 N3 87.0(6) . . . . ?
O7 P3 C9 N3 -28.5(7) . . . . ?
C2 C1 N1 C7 100.8(8) . . . . ?
C2 C1 N1 C6 -136.1(7) . . . . ?
C2 C1 N1 Co1 -19.8(8) . . . . ?
P1 C7 N1 C1 -81.7(7) . . . . ?
P1 C7 N1 C6 156.0(6) . . . . ?
P1 C7 N1 Co1 39.4(6) . . . . ?
C5 C6 N1 C1 74.6(9) . . . . ?
C5 C6 N1 C7 -161.9(7) . . . . ?
C5 C6 N1 Co1 -43.7(8) . . . . ?
P2 C8 N2 C2 155.2(6) . . . . ?
P2 C8 N2 C3 -79.7(7) . . . . ?
P2 C8 N2 Co1 39.5(6) . . . . ?
C1 C2 N2 C8 -160.0(7) . . . . ?
C1 C2 N2 C3 74.9(9) . . . . ?
C1 C2 N2 Co1 -42.9(7) . . . . ?
C4 C3 N2 C8 98.7(8) . . . . ?
C4 C3 N2 C2 -136.3(7) . . . . ?
C4 C3 N2 Co1 -20.3(8) . . . . ?
C3 C4 N3 C9 -161.8(7) . . . . ?
C3 C4 N3 C5 73.6(8) . . . . ?
C3 C4 N3 Co1 -44.6(8) . . . . ?
P3 C9 N3 C4 156.9(5) . . . . ?
P3 C9 N3 C5 -79.2(7) . . . . ?
P3 C9 N3 Co1 40.5(7) . . . . ?
C6 C5 N3 C4 -137.6(7) . . . . ?
C6 C5 N3 C9 98.2(8) . . . . ?
C6 C5 N3 Co1 -20.9(9) . . . . ?
O3 P1 O1 Co1 112.9(4) . . . . ?
O2 P1 O1 Co1 -121.3(4) . . . . ?
C7 P1 O1 Co1 -3.3(5) . . . . ?
O3 P1 O2 Co2 -110.9(10) . . . . ?
O1 P1 O2 Co2 124.3(9) . . . . ?
C7 P1 O2 Co2 11.3(11) . . . . ?
O2 P1 O3 Co2 -116.3(5) . . . 4_654 ?
O1 P1 O3 Co2 9.8(5) . . . 4_654 ?
C7 P1 O3 Co2 121.1(4) . . . 4_654 ?
O6 P2 O4 Co1 -120.9(4) . . . . ?
O5 P2 O4 Co1 114.2(4) . . . . ?
C8 P2 O4 Co1 2.3(5) . . . . ?
O9 P3 O7 Co1 120.4(4) . . . . ?
O8 P3 O7 Co1 -111.2(4) . . . . ?
C9 P3 O7 Co1 3.7(5) . . . . ?
O9 P3 O8 Co2 -68.7(8) . . . 4_664 ?
O7 P3 O8 Co2 162.9(6) . . . 4_664 ?
C9 P3 O8 Co2 52.8(8) . . . 4_664 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3W H3WB O6 0.90 1.93 2.802(12) 163.8 3_465
O3W H3WA O3 0.90 1.97 2.816(11) 156.2 .
O2W H2WB O3W 0.90 1.88 2.649(14) 141.7 4_665
O2W H2WA O9 0.90 1.73 2.444(12) 133.8 1_556
O1W H1WB O7 0.90 2.06 2.840(9) 144.4 4_655
O1W H1WA O6 0.90 1.79 2.624(10) 153.3 3_465
O5 H5C O2W 0.82 1.67 2.458(12) 159.8 2_764

_refine_diff_density_max         0.578
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.118

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2158585'
loop_
_audit_author_name
_audit_author_address
'Songsong BAO'
;Nanjing University
China
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C18 H60 Co2 N6 Ni3 O30 P6, 2(H2 O)'
_chemical_formula_sum            'C18 H64 Co2 N6 Ni3 O32 P6'
_chemical_formula_weight         1356.56

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.2447(8)
_cell_length_b                   11.9580(8)
_cell_length_c                   16.6893(11)
_cell_angle_alpha                90
_cell_angle_beta                 103.455(2)
_cell_angle_gamma                90
_cell_volume                     2182.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      2.476
_cell_measurement_theta_max      27.548

_exptl_crystal_description       needle-like
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.345
_shelx_estimated_absorpt_T_min   0.651
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5393
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 with TXS'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 4K
_diffrn_reflns_number            19911
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.115
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5005
_reflns_number_gt                4674
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX 3'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0230P)²+2.5918P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5005
_refine_ls_number_parameters     325
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0687
_refine_ls_wR_factor_gt          0.0673
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.72050(2) 0.74671(2) 0.70640(2) 0.00671(7) Uani 1 1 d . . . . .
Ni1 Ni 0.27337(2) 0.57409(2) 0.46102(2) 0.00962(7) Uani 1 1 d . . . . .
Ni2 Ni 1.000000 0.500000 1.000000 0.00816(8) Uani 1 2 d S . P . .
P1 P 0.46387(5) 0.69217(4) 0.61566(3) 0.01000(11) Uani 1 1 d . . . . .
P2 P 0.82136(5) 0.56000(4) 0.82283(3) 0.00873(10) Uani 1 1 d . . . . .
P3 P 0.88386(5) 0.79902(4) 0.59138(3) 0.00904(10) Uani 1 1 d . . . . .
C1 C 0.55309(19) 0.89939(17) 0.75002(12) 0.0132(4) Uani 1 1 d . . . . .
H1A H 0.465494 0.918528 0.730290 0.016 Uiso 1 1 calc R U . . .
H1B H 0.595751 0.965114 0.779513 0.016 Uiso 1 1 calc R U . . .
C2 C 0.56642(18) 0.80052(17) 0.80833(12) 0.0115(4) Uani 1 1 d . . . . .
H2A H 0.555226 0.825038 0.862752 0.014 Uiso 1 1 calc R U . . .
H2B H 0.503717 0.743347 0.786157 0.014 Uiso 1 1 calc R U . . .
C3 C 0.78616(19) 0.82735(17) 0.86970(12) 0.0124(4) Uani 1 1 d . . . . .
H3A H 0.751009 0.902493 0.873636 0.015 Uiso 1 1 calc R U . . .
H3B H 0.811200 0.795920 0.925998 0.015 Uiso 1 1 calc R U . . .
C4 C 0.89597(18) 0.83695(17) 0.83304(11) 0.0116(4) Uani 1 1 d . . . . .
H4A H 0.947189 0.901172 0.857642 0.014 Uiso 1 1 calc R U . . .
H4B H 0.946018 0.768122 0.844267 0.014 Uiso 1 1 calc R U . . .
C5 C 0.8019(2) 0.97022(16) 0.72269(13) 0.0142(4) Uani 1 1 d . . . . .
H5A H 0.862108 1.015677 0.702111 0.017 Uiso 1 1 calc R U . . .
H5B H 0.788705 1.005883 0.773452 0.017 Uiso 1 1 calc R U . . .
C6 C 0.68156(19) 0.96655(16) 0.65782(13) 0.0134(4) Uani 1 1 d . . . . .
H6A H 0.636828 1.037841 0.657904 0.016 Uiso 1 1 calc R U . . .
H6B H 0.697657 0.955942 0.602469 0.016 Uiso 1 1 calc R U . . .
C7 C 0.50862(19) 0.83771(16) 0.60437(12) 0.0132(4) Uani 1 1 d . . . . .
H7A H 0.538957 0.845656 0.553523 0.016 Uiso 1 1 calc R U . . .
H7B H 0.436706 0.887170 0.599610 0.016 Uiso 1 1 calc R U . . .
C8 C 0.69702(18) 0.63717(16) 0.85104(12) 0.0113(4) Uani 1 1 d . . . . .
H8A H 0.618495 0.598255 0.829039 0.014 Uiso 1 1 calc R U . . .
H8B H 0.710807 0.640457 0.911784 0.014 Uiso 1 1 calc R U . . .
C9 C 0.95054(18) 0.82684(17) 0.69978(12) 0.0112(4) Uani 1 1 d . . . . .
H9A H 0.996615 0.760476 0.725608 0.013 Uiso 1 1 calc R U . . .
H9B H 1.008042 0.890571 0.705090 0.013 Uiso 1 1 calc R U . . .
N1 N 0.60668(15) 0.87160(14) 0.67743(10) 0.0105(3) Uani 1 1 d . . . . .
N2 N 0.69105(15) 0.75270(13) 0.81691(10) 0.0091(3) Uani 1 1 d . . . . .
N3 N 0.85130(15) 0.85348(14) 0.74214(10) 0.0098(3) Uani 1 1 d . . . . .
O1 O 0.58576(13) 0.64531(11) 0.66776(8) 0.0102(3) Uani 1 1 d . . . . .
O2 O 0.43170(13) 0.64169(12) 0.53026(8) 0.0133(3) Uani 1 1 d . . . . .
O3 O 0.36250(14) 0.68223(14) 0.66031(9) 0.0174(3) Uani 1 1 d . . . . .
O4 O 0.82694(13) 0.61957(11) 0.74086(8) 0.0097(3) Uani 1 1 d . . . . .
O5 O 0.94007(13) 0.57243(12) 0.88624(8) 0.0115(3) Uani 1 1 d . . . . .
O6 O 0.77676(14) 0.44039(12) 0.80977(9) 0.0151(3) Uani 1 1 d . . . . .
O7 O 0.75814(13) 0.74931(11) 0.59767(8) 0.0103(3) Uani 1 1 d . . . . .
O8 O 0.96263(13) 0.71226(12) 0.56173(9) 0.0131(3) Uani 1 1 d . . . . .
O9 O 0.86928(13) 0.90630(12) 0.54257(8) 0.0123(3) Uani 1 1 d . . . . .
O1W O 0.87338(13) 0.36536(12) 0.96915(9) 0.0125(3) Uani 1 1 d G . . . .
H1WA H 0.927169 0.310171 0.967465 0.015 Uiso 1 1 d G U . . .
H1WB H 0.830604 0.381432 0.917823 0.015 Uiso 1 1 d G U . . .
O2W O 0.20420(17) 0.72656(13) 0.41789(10) 0.0207(3) Uani 1 1 d G . . . .
H2WA H 0.213000 0.751199 0.368644 0.025 Uiso 1 1 d G U . . .
H2WB H 0.192818 0.782652 0.451270 0.025 Uiso 1 1 d G U . . .
O3W O 0.12372(13) 0.48935(12) 0.39123(9) 0.0125(3) Uani 1 1 d G . . . .
H3WA H 0.092652 0.435085 0.417692 0.015 Uiso 1 1 d G U . . .
H3WB H 0.142804 0.463768 0.345073 0.015 Uiso 1 1 d G U . . .
O4W O 0.35647(14) 0.56367(12) 0.36357(9) 0.0142(3) Uani 1 1 d G . . . .
H4WA H 0.374755 0.491074 0.358828 0.017 Uiso 1 1 d G U . . .
H4WB H 0.305031 0.590212 0.317967 0.017 Uiso 1 1 d DG U . . .
O5W O 0.34839(13) 0.42053(12) 0.50156(9) 0.0120(3) Uani 1 1 d G . . . .
H5WA H 0.302630 0.365147 0.473543 0.014 Uiso 1 1 d G U . . .
H5WB H 0.427140 0.416255 0.498541 0.014 Uiso 1 1 d G U . . .
O6W O 0.18139(14) 0.58414(12) 0.55602(9) 0.0138(3) Uani 1 1 d G . . . .
H6WA H 0.106002 0.612938 0.550591 0.017 Uiso 1 1 d G U . . .
H6WB H 0.236819 0.615157 0.597809 0.017 Uiso 1 1 d G U . . .
O7W O 0.22549(18) 0.73602(15) 0.76365(10) 0.0269(4) Uani 1 1 d G . . . .
H7WA H 0.192323 0.795426 0.733460 0.032 Uiso 1 1 d G U . . .
H7WB H 0.263873 0.690086 0.735130 0.032 Uiso 1 1 d G 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 O1 1.9306(14) . ?
Co1 N3 1.9341(17) . ?
Co1 O4 1.9377(14) . ?
Co1 N2 1.9495(17) . ?
Co1 N1 1.9530(17) . ?
Co1 O7 1.9571(14) . ?
Ni1 O2W 2.0462(16) . ?
Ni1 O2 2.0497(14) . ?
Ni1 O4W 2.0594(16) . ?
Ni1 O5W 2.0676(14) . ?
Ni1 O3W 2.0744(14) . ?
Ni1 O6W 2.0883(15) . ?
Ni2 O5 2.0526(13) 3_767 ?
Ni2 O5 2.0526(13) . ?
Ni2 O9 2.0992(14) 4_576 ?
Ni2 O9 2.0992(14) 2_746 ?
Ni2 O1W 2.1315(15) . ?
Ni2 O1W 2.1315(15) 3_767 ?
P1 O3 1.5046(16) . ?
P1 O2 1.5121(14) . ?
P1 O1 1.5473(14) . ?
P1 C7 1.834(2) . ?
P2 O5 1.5054(14) . ?
P2 O6 1.5145(15) . ?
P2 O4 1.5566(14) . ?
P2 C8 1.826(2) . ?
P3 O9 1.5080(14) . ?
P3 O8 1.5198(15) . ?
P3 O7 1.5595(15) . ?
P3 C9 1.8205(19) . ?
C1 N1 1.510(3) . ?
C1 C2 1.516(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.489(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.505(3) . ?
C3 N2 1.509(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N3 1.496(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N3 1.510(2) . ?
C5 C6 1.524(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N1 1.494(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N1 1.497(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N2 1.490(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N3 1.488(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
O1W H1WA 0.9000 . ?
O1W H1WB 0.9002 . ?
O2W H2WA 0.8999 . ?
O2W H2WB 0.8999 . ?
O3W H3WA 0.9000 . ?
O3W H3WB 0.9000 . ?
O4W H4WA 0.8998 . ?
O4W H4WB 0.8999 . ?
O5W H5WA 0.9000 . ?
O5W H5WB 0.9000 . ?
O6W H6WA 0.8999 . ?
O6W H6WB 0.9000 . ?
O7W H7WA 0.9001 . ?
O7W H7WB 0.9001 . ?

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 N3 177.45(6) . . ?
O1 Co1 O4 89.36(6) . . ?
N3 Co1 O4 93.07(7) . . ?
O1 Co1 N2 92.65(6) . . ?
N3 Co1 N2 88.19(7) . . ?
O4 Co1 N2 88.69(6) . . ?
O1 Co1 N1 88.82(6) . . ?
N3 Co1 N1 88.80(7) . . ?
O4 Co1 N1 175.91(7) . . ?
N2 Co1 N1 87.73(7) . . ?
O1 Co1 O7 91.29(6) . . ?
N3 Co1 O7 87.85(6) . . ?
O4 Co1 O7 92.05(6) . . ?
N2 Co1 O7 176.01(6) . . ?
N1 Co1 O7 91.66(6) . . ?
O2W Ni1 O2 93.22(7) . . ?
O2W Ni1 O4W 88.92(6) . . ?
O2 Ni1 O4W 88.56(6) . . ?
O2W Ni1 O5W 177.63(7) . . ?
O2 Ni1 O5W 86.05(6) . . ?
O4W Ni1 O5W 88.80(6) . . ?
O2W Ni1 O3W 92.60(6) . . ?
O2 Ni1 O3W 173.70(6) . . ?
O4W Ni1 O3W 89.13(6) . . ?
O5W Ni1 O3W 88.04(6) . . ?
O2W Ni1 O6W 90.05(6) . . ?
O2 Ni1 O6W 93.90(6) . . ?
O4W Ni1 O6W 177.39(6) . . ?
O5W Ni1 O6W 92.24(6) . . ?
O3W Ni1 O6W 88.52(6) . . ?
O5 Ni2 O5 180.0 3_767 . ?
O5 Ni2 O9 90.99(6) 3_767 4_576 ?
O5 Ni2 O9 89.01(6) . 4_576 ?
O5 Ni2 O9 89.01(6) 3_767 2_746 ?
O5 Ni2 O9 90.99(6) . 2_746 ?
O9 Ni2 O9 180.00(7) 4_576 2_746 ?
O5 Ni2 O1W 87.81(5) 3_767 . ?
O5 Ni2 O1W 92.19(5) . . ?
O9 Ni2 O1W 90.23(6) 4_576 . ?
O9 Ni2 O1W 89.77(6) 2_746 . ?
O5 Ni2 O1W 92.19(5) 3_767 3_767 ?
O5 Ni2 O1W 87.81(5) . 3_767 ?
O9 Ni2 O1W 89.78(6) 4_576 3_767 ?
O9 Ni2 O1W 90.22(6) 2_746 3_767 ?
O1W Ni2 O1W 180.0 . 3_767 ?
O3 P1 O2 113.11(9) . . ?
O3 P1 O1 111.54(9) . . ?
O2 P1 O1 111.80(8) . . ?
O3 P1 C7 112.55(10) . . ?
O2 P1 C7 107.05(9) . . ?
O1 P1 C7 99.97(8) . . ?
O5 P2 O6 113.84(8) . . ?
O5 P2 O4 111.23(8) . . ?
O6 P2 O4 112.66(8) . . ?
O5 P2 C8 112.07(9) . . ?
O6 P2 C8 105.46(9) . . ?
O4 P2 C8 100.67(8) . . ?
O9 P3 O8 113.77(8) . . ?
O9 P3 O7 111.98(8) . . ?
O8 P3 O7 111.58(8) . . ?
O9 P3 C9 110.44(9) . . ?
O8 P3 C9 108.17(9) . . ?
O7 P3 C9 99.96(8) . . ?
N1 C1 C2 110.18(16) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 C1 108.15(16) . . ?
N2 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
N2 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C4 C3 N2 110.17(16) . . ?
C4 C3 H3A 109.6 . . ?
N2 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
N2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N3 C4 C3 107.99(15) . . ?
N3 C4 H4A 110.1 . . ?
C3 C4 H4A 110.1 . . ?
N3 C4 H4B 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
N3 C5 C6 110.34(16) . . ?
N3 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
N3 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N1 C6 C5 108.58(16) . . ?
N1 C6 H6A 110.0 . . ?
C5 C6 H6A 110.0 . . ?
N1 C6 H6B 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
N1 C7 P1 109.94(13) . . ?
N1 C7 H7A 109.7 . . ?
P1 C7 H7A 109.7 . . ?
N1 C7 H7B 109.7 . . ?
P1 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N2 C8 P2 109.82(13) . . ?
N2 C8 H8A 109.7 . . ?
P2 C8 H8A 109.7 . . ?
N2 C8 H8B 109.7 . . ?
P2 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
N3 C9 P3 109.29(13) . . ?
N3 C9 H9A 109.8 . . ?
P3 C9 H9A 109.8 . . ?
N3 C9 H9B 109.8 . . ?
P3 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
C6 N1 C7 111.91(15) . . ?
C6 N1 C1 111.02(15) . . ?
C7 N1 C1 110.92(16) . . ?
C6 N1 Co1 105.37(12) . . ?
C7 N1 Co1 108.10(12) . . ?
C1 N1 Co1 109.29(12) . . ?
C2 N2 C8 110.51(16) . . ?
C2 N2 C3 110.62(15) . . ?
C8 N2 C3 111.25(15) . . ?
C2 N2 Co1 106.64(12) . . ?
C8 N2 Co1 108.98(12) . . ?
C3 N2 Co1 108.70(12) . . ?
C9 N3 C4 109.97(15) . . ?
C9 N3 C5 112.02(16) . . ?
C4 N3 C5 111.11(15) . . ?
C9 N3 Co1 108.22(12) . . ?
C4 N3 Co1 106.10(12) . . ?
C5 N3 Co1 109.19(12) . . ?
P1 O1 Co1 118.94(8) . . ?
P1 O2 Ni1 132.43(9) . . ?
P2 O4 Co1 118.13(8) . . ?
P2 O5 Ni2 130.93(9) . . ?
P3 O7 Co1 117.60(8) . . ?
P3 O9 Ni2 129.81(9) . 2_756 ?
Ni2 O1W H1WA 98.4 . . ?
Ni2 O1W H1WB 104.3 . . ?
H1WA O1W H1WB 109.9 . . ?
Ni1 O2W H2WA 120.0 . . ?
Ni1 O2W H2WB 122.9 . . ?
H2WA O2W H2WB 112.5 . . ?
Ni1 O3W H3WA 115.7 . . ?
Ni1 O3W H3WB 108.8 . . ?
H3WA O3W H3WB 111.8 . . ?
Ni1 O4W H4WA 106.4 . . ?
Ni1 O4W H4WB 109.0 . . ?
H4WA O4W H4WB 112.4 . . ?
Ni1 O5W H5WA 110.1 . . ?
Ni1 O5W H5WB 111.3 . . ?
H5WA O5W H5WB 112.3 . . ?
Ni1 O6W H6WA 124.5 . . ?
Ni1 O6W H6WB 103.7 . . ?
H6WA O6W H6WB 112.7 . . ?
H7WA O7W H7WB 111.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 42.6(2) . . . . ?
N2 C3 C4 N3 43.7(2) . . . . ?
N3 C5 C6 N1 41.8(2) . . . . ?
O3 P1 C7 N1 89.11(15) . . . . ?
O2 P1 C7 N1 -146.00(14) . . . . ?
O1 P1 C7 N1 -29.35(16) . . . . ?
O5 P2 C8 N2 90.23(14) . . . . ?
O6 P2 C8 N2 -145.39(12) . . . . ?
O4 P2 C8 N2 -28.07(14) . . . . ?
O9 P3 C9 N3 87.40(14) . . . . ?
O8 P3 C9 N3 -147.49(13) . . . . ?
O7 P3 C9 N3 -30.70(15) . . . . ?
C5 C6 N1 C7 -160.96(17) . . . . ?
C5 C6 N1 C1 74.5(2) . . . . ?
C5 C6 N1 Co1 -43.71(18) . . . . ?
P1 C7 N1 C6 156.28(14) . . . . ?
P1 C7 N1 C1 -79.12(17) . . . . ?
P1 C7 N1 Co1 40.69(16) . . . . ?
C2 C1 N1 C6 -136.22(17) . . . . ?
C2 C1 N1 C7 98.69(18) . . . . ?
C2 C1 N1 Co1 -20.41(19) . . . . ?
C1 C2 N2 C8 -162.36(15) . . . . ?
C1 C2 N2 C3 73.99(19) . . . . ?
C1 C2 N2 Co1 -44.05(17) . . . . ?
P2 C8 N2 C2 156.86(13) . . . . ?
P2 C8 N2 C3 -79.85(17) . . . . ?
P2 C8 N2 Co1 40.00(15) . . . . ?
C4 C3 N2 C2 -138.02(17) . . . . ?
C4 C3 N2 C8 98.75(19) . . . . ?
C4 C3 N2 Co1 -21.26(18) . . . . ?
P3 C9 N3 C4 160.10(13) . . . . ?
P3 C9 N3 C5 -75.81(17) . . . . ?
P3 C9 N3 Co1 44.61(15) . . . . ?
C3 C4 N3 C9 -161.69(16) . . . . ?
C3 C4 N3 C5 73.7(2) . . . . ?
C3 C4 N3 Co1 -44.87(17) . . . . ?
C6 C5 N3 C9 101.01(19) . . . . ?
C6 C5 N3 C4 -135.54(18) . . . . ?
C6 C5 N3 Co1 -18.8(2) . . . . ?
O3 P1 O1 Co1 -114.12(10) . . . . ?
O2 P1 O1 Co1 118.11(9) . . . . ?
C7 P1 O1 Co1 5.10(11) . . . . ?
O3 P1 O2 Ni1 5.58(16) . . . . ?
O1 P1 O2 Ni1 132.50(11) . . . . ?
C7 P1 O2 Ni1 -118.97(12) . . . . ?
O5 P2 O4 Co1 -114.88(9) . . . . ?
O6 P2 O4 Co1 115.91(10) . . . . ?
C8 P2 O4 Co1 4.03(11) . . . . ?
O6 P2 O5 Ni2 -43.22(14) . . . . ?
O4 P2 O5 Ni2 -171.80(10) . . . . ?
C8 P2 O5 Ni2 76.37(13) . . . . ?
O9 P3 O7 Co1 -113.01(9) . . . . ?
O8 P3 O7 Co1 118.16(9) . . . . ?
C9 P3 O7 Co1 3.95(11) . . . . ?
O8 P3 O9 Ni2 -43.38(13) . . . 2_756 ?
O7 P3 O9 Ni2 -171.06(9) . . . 2_756 ?
C9 P3 O9 Ni2 78.48(13) . . . 2_756 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WB O6 0.90 1.90 2.778(2) 164.7 . yes
O1W H1WA O8 0.90 1.85 2.731(2) 165.5 2_746 yes
O2W H2WA O7W 0.90 1.80 2.678(2) 165.6 4_575 yes
O2W H2WB O1W 0.90 1.94 2.799(2) 159.6 2_656 yes
O3W H3WA O8 0.90 1.93 2.780(2) 157.7 3_666 yes
O3W H3WB O4 0.90 1.84 2.726(2) 167.0 3_666 yes
O4W H4WA O1 0.90 1.77 2.664(2) 170.0 3_666 yes
O4W H4WB O6 0.90 2.15 2.932(2) 145.3 3_666 yes
O5W H5WA O7 0.90 1.84 2.7164(19) 165.0 3_666 yes
O5W H5WB O2 0.90 1.89 2.750(2) 158.2 3_666 yes
O6W H6WA O8 0.90 2.05 2.918(2) 163.2 1_455 yes
O6W H6WB O3 0.90 1.74 2.627(2) 166.3 . yes
O7W H7WA O6 0.90 1.94 2.731(2) 145.8 2_656 yes
O7W H7WB O3 0.90 1.86 2.646(2) 145.3 . yes

_refine_diff_density_max         0.872
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.087

