# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Ni-1
_audit_block_doi                 10.5517/ccdc.csd.cc22gnz6
_database_code_depnum_ccdc_archive 'CCDC 1920728'
loop_
_audit_author_name
_audit_author_address
'Jiage Jia'
;Nanjing University
China
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2019-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H36 N2 Ni3 O20 P4, 4(H2 O)'
_chemical_formula_sum            'C12 H44 N2 Ni3 O24 P4'
_chemical_formula_weight         900.50

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'
Ni Ni 0.3393 1.1124 '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                   9.056(3)
_cell_length_b                   9.430(3)
_cell_length_c                   9.605(3)
_cell_angle_alpha                114.954(5)
_cell_angle_beta                 97.790(5)
_cell_angle_gamma                90.883(6)
_cell_volume                     734.4(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    695
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      22.94

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_F_000             466
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.224
_shelx_estimated_absorpt_T_min   0.776
_shelx_estimated_absorpt_T_max   0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7996
_diffrn_reflns_av_unetI/netI     0.0845
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.277
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             2819
_reflns_number_gt                2134
_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       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_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)+(0.0530P)²] 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         2819
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1226
_refine_ls_wR_factor_gt          0.1141
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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
Ni1 Ni 1.000000 0.500000 0.500000 0.0144(3) Uani 1 2 d S . P . .
Ni2 Ni 0.96757(8) 1.05777(9) 0.78755(8) 0.0147(2) Uani 1 1 d . . . . .
P1 P 0.96768(15) 0.75883(17) 0.84197(15) 0.0113(3) Uani 1 1 d . . . . .
P2 P 0.76389(16) 0.76907(18) 0.56885(16) 0.0131(3) Uani 1 1 d . . . . .
C1 C 0.7803(6) 0.8064(6) 0.7749(6) 0.0114(11) Uani 1 1 d . . . . .
C2 C 0.6545(6) 0.7324(7) 0.8210(6) 0.0146(12) Uani 1 1 d . . . . .
H2 H 0.682208 0.761011 0.932258 0.018 Uiso 1 1 calc R U . . .
C3 C 0.5023(6) 0.7943(7) 0.8020(7) 0.0235(14) Uani 1 1 d . . . . .
H3A H 0.511980 0.908102 0.852370 0.028 Uiso 1 1 calc R U . . .
H3B H 0.465592 0.761310 0.692355 0.028 Uiso 1 1 calc R U . . .
C4 C 0.3924(7) 0.7335(8) 0.8725(8) 0.0294(16) Uani 1 1 d . . . . .
H4A H 0.425140 0.773348 0.983660 0.035 Uiso 1 1 calc R U . . .
H4B H 0.295142 0.770734 0.856305 0.035 Uiso 1 1 calc R U . . .
C5 C 0.5269(6) 0.4944(7) 0.8110(7) 0.0226(14) Uani 1 1 d . . . . .
H5A H 0.513432 0.380815 0.757457 0.027 Uiso 1 1 calc R U . . .
H5B H 0.566464 0.522920 0.919144 0.027 Uiso 1 1 calc R U . . .
C6 C 0.6372(6) 0.5534(7) 0.7403(7) 0.0187(13) Uani 1 1 d . . . . .
H6A H 0.602263 0.518286 0.630086 0.022 Uiso 1 1 calc R U . . .
H6B H 0.733041 0.512114 0.752543 0.022 Uiso 1 1 calc R U . . .
N1 N 0.3798(5) 0.5597(6) 0.8013(5) 0.0231(12) Uani 1 1 d . . . . .
H1A H 0.338532 0.523883 0.701967 0.028 Uiso 1 1 calc R U . . .
H1B H 0.319669 0.526403 0.849304 0.028 Uiso 1 1 calc R U . . .
O1 O 0.7864(4) 0.9767(4) 0.8578(4) 0.0124(8) Uani 1 1 d . . . . .
H1C H 0.729407 1.031022 0.920324 0.015 Uiso 1 1 d R U . . .
O2 O 0.9619(4) 0.7676(4) 1.0024(4) 0.0148(8) Uani 1 1 d . . . . .
O3 O 1.0050(4) 0.5972(4) 0.7353(4) 0.0141(8) Uani 1 1 d . . . . .
O4 O 1.0719(4) 0.8910(4) 0.8471(4) 0.0162(9) Uani 1 1 d . . . . .
O5 O 0.8025(4) 0.6013(4) 0.4782(4) 0.0151(9) Uani 1 1 d . . . . .
O6 O 0.8846(4) 0.8887(4) 0.5747(4) 0.0174(9) Uani 1 1 d . . . . .
O7 O 0.6101(4) 0.7985(5) 0.5137(4) 0.0225(10) Uani 1 1 d . . . . .
O1W O 1.1313(4) 0.6931(5) 0.5182(4) 0.0242(10) Uani 1 1 d . . . . .
H1WB H 1.108498 0.707227 0.437127 0.036 Uiso 1 1 d R U . . .
H1WA H 1.114737 0.773167 0.595947 0.036 Uiso 1 1 d R U . . .
O2W O 1.1485(4) 1.1080(6) 0.7049(5) 0.0326(11) Uani 1 1 d . . . . .
H2WA H 1.216983 1.049700 0.710766 0.049 Uiso 1 1 d R U . . .
H2WB H 1.122712 1.091691 0.611326 0.049 Uiso 1 1 d R U . . .
O3W O 0.8363(5) 1.2253(5) 0.7494(5) 0.0296(11) Uani 1 1 d . . . . .
H3WB H 0.760235 1.179497 0.682081 0.044 Uiso 1 1 d R U . . .
H3WA H 0.808015 1.286057 0.833071 0.044 Uiso 1 1 d R U . . .
O4W O 0.5334(7) 0.1066(6) 0.6928(6) 0.072(2) Uani 1 1 d . . . . .
H4WA H 0.547226 0.005040 0.644197 0.086 Uiso 1 1 d R U . . .
H4WB H 0.460876 0.136490 0.640077 0.086 Uiso 1 1 d R U . . .
O5W O 0.1599(4) 0.4912(5) 0.9527(5) 0.0286(11) Uani 1 1 d . . . . .
H5WA H 0.130392 0.403316 0.957937 0.034 Uiso 1 1 d R U . . .
H5WB H 0.095082 0.514296 0.887687 0.034 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
Ni1 O3 2.043(3) 2_766 ?
Ni1 O3 2.043(3) . ?
Ni1 O5 2.067(4) . ?
Ni1 O5 2.067(4) 2_766 ?
Ni1 O1W 2.090(4) 2_766 ?
Ni1 O1W 2.090(4) . ?
Ni2 O2 2.001(4) 2_777 ?
Ni2 O6 2.020(4) . ?
Ni2 O2W 2.046(4) . ?
Ni2 O4 2.086(4) . ?
Ni2 O1 2.104(4) . ?
Ni2 O3W 2.115(4) . ?
P1 O3 1.510(4) . ?
P1 O2 1.516(4) . ?
P1 O4 1.531(4) . ?
P1 C1 1.862(5) . ?
P2 O7 1.494(4) . ?
P2 O5 1.523(4) . ?
P2 O6 1.537(4) . ?
P2 C1 1.842(5) . ?
C1 O1 1.457(6) . ?
C1 C2 1.535(7) . ?
C2 C3 1.523(7) . ?
C2 C6 1.526(8) . ?
C2 H2 0.9800 . ?
C3 C4 1.507(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N1 1.482(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N1 1.484(7) . ?
C5 C6 1.501(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
O1 H1C 0.8500 . ?
O1W H1WB 0.8433 . ?
O1W H1WA 0.8419 . ?
O2W H2WA 0.8470 . ?
O2W H2WB 0.8430 . ?
O3W H3WB 0.8445 . ?
O3W H3WA 0.8434 . ?
O4W H4WA 0.8905 . ?
O4W H4WB 0.8964 . ?
O5W H5WA 0.8899 . ?
O5W H5WB 0.8956 . ?

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
O3 Ni1 O3 180.0 2_766 . ?
O3 Ni1 O5 90.90(14) 2_766 . ?
O3 Ni1 O5 89.10(14) . . ?
O3 Ni1 O5 89.10(14) 2_766 2_766 ?
O3 Ni1 O5 90.90(14) . 2_766 ?
O5 Ni1 O5 180.0 . 2_766 ?
O3 Ni1 O1W 90.93(15) 2_766 2_766 ?
O3 Ni1 O1W 89.07(15) . 2_766 ?
O5 Ni1 O1W 87.03(15) . 2_766 ?
O5 Ni1 O1W 92.96(15) 2_766 2_766 ?
O3 Ni1 O1W 89.07(15) 2_766 . ?
O3 Ni1 O1W 90.94(15) . . ?
O5 Ni1 O1W 92.97(15) . . ?
O5 Ni1 O1W 87.04(15) 2_766 . ?
O1W Ni1 O1W 180.0 2_766 . ?
O2 Ni2 O6 176.35(15) 2_777 . ?
O2 Ni2 O2W 90.74(16) 2_777 . ?
O6 Ni2 O2W 90.97(16) . . ?
O2 Ni2 O4 92.84(15) 2_777 . ?
O6 Ni2 O4 90.26(15) . . ?
O2W Ni2 O4 93.84(16) . . ?
O2 Ni2 O1 94.41(14) 2_777 . ?
O6 Ni2 O1 84.16(15) . . ?
O2W Ni2 O1 172.90(17) . . ?
O4 Ni2 O1 81.05(14) . . ?
O2 Ni2 O3W 84.79(16) 2_777 . ?
O6 Ni2 O3W 91.85(16) . . ?
O2W Ni2 O3W 95.09(18) . . ?
O4 Ni2 O3W 170.79(16) . . ?
O1 Ni2 O3W 90.25(16) . . ?
O3 P1 O2 109.8(2) . . ?
O3 P1 O4 113.3(2) . . ?
O2 P1 O4 112.2(2) . . ?
O3 P1 C1 112.3(2) . . ?
O2 P1 C1 106.1(2) . . ?
O4 P1 C1 102.7(2) . . ?
O7 P2 O5 113.1(2) . . ?
O7 P2 O6 112.7(2) . . ?
O5 P2 O6 111.4(2) . . ?
O7 P2 C1 109.5(2) . . ?
O5 P2 C1 107.7(2) . . ?
O6 P2 C1 101.9(2) . . ?
O1 C1 C2 109.6(4) . . ?
O1 C1 P2 104.1(3) . . ?
C2 C1 P2 117.0(4) . . ?
O1 C1 P1 103.4(3) . . ?
C2 C1 P1 111.6(4) . . ?
P2 C1 P1 110.0(3) . . ?
C3 C2 C6 108.8(4) . . ?
C3 C2 C1 114.5(5) . . ?
C6 C2 C1 114.2(4) . . ?
C3 C2 H2 106.2 . . ?
C6 C2 H2 106.2 . . ?
C1 C2 H2 106.2 . . ?
C4 C3 C2 110.4(5) . . ?
C4 C3 H3A 109.6 . . ?
C2 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N1 C4 C3 110.6(5) . . ?
N1 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N1 C5 C6 112.0(5) . . ?
N1 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
N1 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C5 C6 C2 109.2(5) . . ?
C5 C6 H6A 109.8 . . ?
C2 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
C2 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
C4 N1 C5 112.4(4) . . ?
C4 N1 H1A 109.1 . . ?
C5 N1 H1A 109.1 . . ?
C4 N1 H1B 109.1 . . ?
C5 N1 H1B 109.1 . . ?
H1A N1 H1B 107.9 . . ?
C1 O1 Ni2 104.5(3) . . ?
C1 O1 H1C 127.7 . . ?
Ni2 O1 H1C 127.8 . . ?
P1 O2 Ni2 130.1(2) . 2_777 ?
P1 O3 Ni1 129.2(2) . . ?
P1 O4 Ni2 115.6(2) . . ?
P2 O5 Ni1 129.3(2) . . ?
P2 O6 Ni2 116.3(2) . . ?
Ni1 O1W H1WB 109.3 . . ?
Ni1 O1W H1WA 108.9 . . ?
H1WB O1W H1WA 109.4 . . ?
Ni2 O2W H2WA 109.5 . . ?
Ni2 O2W H2WB 109.1 . . ?
H2WA O2W H2WB 109.6 . . ?
Ni2 O3W H3WB 109.9 . . ?
Ni2 O3W H3WA 109.7 . . ?
H3WB O3W H3WA 108.9 . . ?
H4WA O4W H4WB 112.7 . . ?
H5WA O5W H5WB 112.4 . . ?

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
O7 P2 C1 O1 -73.1(4) . . . . ?
O5 P2 C1 O1 163.6(3) . . . . ?
O6 P2 C1 O1 46.4(3) . . . . ?
O7 P2 C1 C2 48.0(5) . . . . ?
O5 P2 C1 C2 -75.4(4) . . . . ?
O6 P2 C1 C2 167.4(4) . . . . ?
O7 P2 C1 P1 176.7(3) . . . . ?
O5 P2 C1 P1 53.4(3) . . . . ?
O6 P2 C1 P1 -63.9(3) . . . . ?
O3 P1 C1 O1 -161.8(3) . . . . ?
O2 P1 C1 O1 78.2(4) . . . . ?
O4 P1 C1 O1 -39.8(3) . . . . ?
O3 P1 C1 C2 80.5(4) . . . . ?
O2 P1 C1 C2 -39.5(4) . . . . ?
O4 P1 C1 C2 -157.5(4) . . . . ?
O3 P1 C1 P2 -51.1(3) . . . . ?
O2 P1 C1 P2 -171.1(2) . . . . ?
O4 P1 C1 P2 71.0(3) . . . . ?
O1 C1 C2 C3 53.4(6) . . . . ?
P2 C1 C2 C3 -64.8(6) . . . . ?
P1 C1 C2 C3 167.3(4) . . . . ?
O1 C1 C2 C6 179.8(4) . . . . ?
P2 C1 C2 C6 61.6(6) . . . . ?
P1 C1 C2 C6 -66.3(5) . . . . ?
C6 C2 C3 C4 59.5(6) . . . . ?
C1 C2 C3 C4 -171.4(5) . . . . ?
C2 C3 C4 N1 -57.1(6) . . . . ?
N1 C5 C6 C2 57.1(6) . . . . ?
C3 C2 C6 C5 -58.8(6) . . . . ?
C1 C2 C6 C5 171.9(4) . . . . ?
C3 C4 N1 C5 54.7(7) . . . . ?
C6 C5 N1 C4 -55.5(6) . . . . ?
C2 C1 O1 Ni2 178.1(3) . . . . ?
P2 C1 O1 Ni2 -56.0(3) . . . . ?
P1 C1 O1 Ni2 59.0(3) . . . . ?
O3 P1 O2 Ni2 141.0(3) . . . 2_777 ?
O4 P1 O2 Ni2 14.0(4) . . . 2_777 ?
C1 P1 O2 Ni2 -97.4(3) . . . 2_777 ?
O2 P1 O3 Ni1 170.2(2) . . . . ?
O4 P1 O3 Ni1 -63.4(3) . . . . ?
C1 P1 O3 Ni1 52.4(3) . . . . ?
O3 P1 O4 Ni2 122.8(2) . . . . ?
O2 P1 O4 Ni2 -112.1(2) . . . . ?
C1 P1 O4 Ni2 1.5(3) . . . . ?
O7 P2 O5 Ni1 177.6(3) . . . . ?
O6 P2 O5 Ni1 49.6(3) . . . . ?
C1 P2 O5 Ni1 -61.3(3) . . . . ?
O7 P2 O6 Ni2 103.5(3) . . . . ?
O5 P2 O6 Ni2 -128.2(2) . . . . ?
C1 P2 O6 Ni2 -13.7(3) . . . . ?

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
O5W H5WB O3 0.90 2.02 2.888(5) 162.9 1_455 yes
O5W H5WB O2 0.90 2.57 3.093(6) 118.0 1_455 yes
O5W H5WA O2 0.89 2.00 2.879(6) 168.8 2_667 yes
O4W H4WB O7 0.90 1.87 2.695(6) 152.4 2_666 yes
O4W H4WA O7 0.89 1.96 2.837(7) 166.6 1_545 yes
O3W H3WA O5W 0.84 2.21 2.975(6) 150.1 2_677 yes
O3W H3WB O4W 0.84 2.19 2.839(8) 134.1 1_565 yes
O2W H2WB O6 0.84 1.87 2.675(5) 160.5 2_776 yes
O1W H1WA O6 0.84 2.39 2.881(5) 117.8 . yes
O1W H1WA O4 0.84 2.28 3.045(5) 150.7 . yes
O1W H1WB O3W 0.84 2.25 3.025(6) 153.0 2_776 yes
N1 H1A O5 0.89 1.91 2.743(6) 154.9 2_666 yes
N1 H1B O5W 0.89 1.96 2.835(6) 167.0 . yes
C6 H6B O3 0.97 2.63 3.360(6) 132.6 . yes
C5 H5B O5W 0.97 2.64 3.346(7) 129.5 2_667 yes
C5 H5A O4W 0.97 2.41 3.345(8) 162.4 . yes
C5 H5A O7 0.97 2.52 3.236(7) 131.0 2_666 yes
C4 H4B O4 0.97 2.34 3.306(7) 172.4 1_455 yes
C3 H3B O7 0.97 2.43 3.073(7) 123.9 . yes
C2 H2 O2 0.98 2.52 3.011(6) 110.5 . yes
O5W H5WB O3 0.90 2.02 2.888(5) 162.9 1_455 yes
O5W H5WB O2 0.90 2.57 3.093(6) 118.0 1_455 yes
O5W H5WA O2 0.89 2.00 2.879(6) 168.8 2_667 yes
O4W H4WB O7 0.90 1.87 2.695(6) 152.4 2_666 yes
O4W H4WA O7 0.89 1.96 2.837(7) 166.6 1_545 yes
O3W H3WA O5W 0.84 2.21 2.975(6) 150.1 2_677 yes
O3W H3WB O4W 0.84 2.19 2.839(8) 134.1 1_565 yes
O2W H2WB O6 0.84 1.87 2.675(5) 160.5 2_776 yes
O1W H1WA O6 0.84 2.39 2.881(5) 117.8 . yes
O1W H1WA O4 0.84 2.28 3.045(5) 150.7 . yes
O1W H1WB O3W 0.84 2.25 3.025(6) 153.0 2_776 yes
N1 H1A O5 0.89 1.91 2.743(6) 154.9 2_666 yes
N1 H1B O5W 0.89 1.96 2.835(6) 167.0 . yes
C6 H6B O3 0.97 2.63 3.360(6) 132.6 . yes
C5 H5B O5W 0.97 2.64 3.346(7) 129.5 2_667 yes
C5 H5A O4W 0.97 2.41 3.345(8) 162.4 . yes
C5 H5A O7 0.97 2.52 3.236(7) 131.0 2_666 yes
C4 H4B O4 0.97 2.34 3.306(7) 172.4 1_455 yes
C3 H3B O7 0.97 2.43 3.073(7) 123.9 . yes
C2 H2 O2 0.98 2.52 3.011(6) 110.5 . yes
O5W H5WB O3 0.90 2.02 2.888(5) 162.9 1_455 yes
O5W H5WB O2 0.90 2.57 3.093(6) 118.0 1_455 yes
O5W H5WA O2 0.89 2.00 2.879(6) 168.8 2_667 yes
O4W H4WB O7 0.90 1.87 2.695(6) 152.4 2_666 yes
O4W H4WA O7 0.89 1.96 2.837(7) 166.6 1_545 yes
O3W H3WB O4W 0.84 2.19 2.839(8) 134.1 1_565 yes
O3W H3WA O5W 0.84 2.21 2.975(6) 150.1 2_677 yes
O2W H2WB O6 0.84 1.87 2.675(5) 160.5 2_776 yes
O1W H1WA O6 0.84 2.39 2.881(5) 117.8 . yes
O1W H1WA O4 0.84 2.28 3.045(5) 150.7 . yes
O1W H1WB O3W 0.84 2.25 3.025(6) 153.0 2_776 yes
N1 H1A O5 0.89 1.91 2.743(6) 154.9 2_666 yes
N1 H1B O5W 0.89 1.96 2.835(6) 167.0 . yes
C6 H6B O3 0.97 2.63 3.360(6) 132.6 . yes
C5 H5B O5W 0.97 2.64 3.346(7) 129.5 2_667 yes
C5 H5A O4W 0.97 2.41 3.345(8) 162.4 . yes
C5 H5A O7 0.97 2.52 3.236(7) 131.0 2_666 yes
C4 H4B O4 0.97 2.34 3.306(7) 172.4 1_455 yes
C3 H3B O7 0.97 2.43 3.073(7) 123.9 . yes
C2 H2 O2 0.98 2.52 3.011(6) 110.5 . yes
C2 H2 O2 0.98 2.52 3.011(6) 110.5 . yes
C3 H3B O7 0.97 2.43 3.073(7) 123.9 . yes
C4 H4B O4 0.97 2.34 3.306(7) 172.4 1_455 yes
C5 H5A O7 0.97 2.52 3.236(7) 131.0 2_666 yes
C5 H5A O4W 0.97 2.41 3.345(8) 162.4 . yes
C5 H5B O5W 0.97 2.64 3.346(7) 129.5 2_667 yes
C6 H6B O3 0.97 2.63 3.360(6) 132.6 . yes
N1 H1B O5W 0.89 1.96 2.835(6) 167.0 . yes
N1 H1A O5 0.89 1.91 2.743(6) 154.9 2_666 yes
O1W H1WB O3W 0.84 2.25 3.025(6) 153.0 2_776 yes
O1W H1WA O4 0.84 2.28 3.045(5) 150.7 . yes
O1W H1WA O6 0.84 2.39 2.881(5) 117.8 . yes
O2W H2WB O6 0.84 1.87 2.675(5) 160.5 2_776 yes
O3W H3WA O5W 0.84 2.21 2.975(6) 150.1 2_677 yes
O3W H3WB O4W 0.84 2.19 2.839(8) 134.1 1_565 yes
O4W H4WA O7 0.89 1.96 2.837(7) 166.6 1_545 yes
O4W H4WB O7 0.90 1.87 2.695(6) 152.4 2_666 yes
O5W H5WA O2 0.89 2.00 2.879(6) 168.8 2_667 yes
O5W H5WB O2 0.90 2.57 3.093(6) 118.0 1_455 yes
O5W H5WB O3 0.90 2.02 2.888(5) 162.9 1_455 yes

_refine_diff_density_max         0.856
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.140

####################################################################### 
# 
# 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_Co-1
_database_code_depnum_ccdc_archive 'CCDC 1901442'
loop_
_audit_author_name
_audit_author_address
'Jiage Jia'
;Nanjing University
China
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2019-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H36 Co3 N2 O20 P4, 4(H2 O)'
_chemical_formula_sum            'C12 H44 Co3 N2 O24 P4'
_chemical_formula_weight         901.16

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      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                   9.064(4)
_cell_length_b                   9.536(4)
_cell_length_c                   9.686(4)
_cell_angle_alpha                114.883(6)
_cell_angle_beta                 97.803(7)
_cell_angle_gamma                90.634(6)
_cell_volume                     750.3(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2450
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.08

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_F_000             463
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.953
_shelx_estimated_absorpt_T_min   0.696
_shelx_estimated_absorpt_T_max   0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11991
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_av_R_equivalents  0.0137
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.275
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             2853
_reflns_number_gt                2638
_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       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_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)+(0.1050P)²] 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         2853
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.1223
_refine_ls_wR_factor_gt          0.1188
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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 1.000000 0.500000 0.500000 0.01393(17) Uani 1 2 d S . P . .
Co2 Co 0.96966(4) 1.05718(4) 0.78705(4) 0.01475(16) Uani 1 1 d . . . . .
P1 P 0.96629(7) 0.75858(7) 0.84359(7) 0.01072(19) Uani 1 1 d . . . . .
P2 P 0.76093(7) 0.77065(8) 0.57189(8) 0.01257(19) Uani 1 1 d . . . . .
C1 C 0.7786(3) 0.8046(3) 0.7763(3) 0.0118(5) Uani 1 1 d . . . . .
C2 C 0.6525(3) 0.7311(3) 0.8214(3) 0.0143(5) Uani 1 1 d . . . . .
H2 H 0.680513 0.756983 0.931215 0.017 Uiso 1 1 calc R U . . .
C3 C 0.4985(3) 0.7924(4) 0.8040(4) 0.0234(6) Uani 1 1 d . . . . .
H3A H 0.507058 0.904755 0.855666 0.028 Uiso 1 1 calc R U . . .
H3B H 0.461766 0.761669 0.695711 0.028 Uiso 1 1 calc R U . . .
C4 C 0.3898(3) 0.7294(4) 0.8722(4) 0.0259(7) Uani 1 1 d . . . . .
H4A H 0.422051 0.767827 0.982282 0.031 Uiso 1 1 calc R U . . .
H4B H 0.292043 0.765430 0.856242 0.031 Uiso 1 1 calc R U . . .
C5 C 0.5261(3) 0.4919(4) 0.8078(4) 0.0239(6) Uani 1 1 d . . . . .
H5A H 0.513839 0.379766 0.752855 0.029 Uiso 1 1 calc R U . . .
H5B H 0.566004 0.518119 0.914502 0.029 Uiso 1 1 calc R U . . .
C6 C 0.6359(3) 0.5549(3) 0.7381(3) 0.0193(6) Uani 1 1 d . . . . .
H6A H 0.732168 0.513674 0.747786 0.023 Uiso 1 1 calc R U . . .
H6B H 0.599976 0.522901 0.629496 0.023 Uiso 1 1 calc R U . . .
N1 N 0.3792(3) 0.5559(3) 0.7998(3) 0.0230(5) Uani 1 1 d . . . . .
H1A H 0.320023 0.521861 0.847165 0.028 Uiso 1 1 calc R U . . .
H1B H 0.337665 0.521208 0.701551 0.028 Uiso 1 1 calc R U . . .
O1 O 0.7805(2) 0.9740(2) 0.8593(2) 0.0142(4) Uani 1 1 d . . . . .
H1C H 0.722304 1.026919 0.920370 0.017 Uiso 1 1 d R U . . .
O2 O 0.9603(2) 0.7680(2) 1.0046(2) 0.0153(4) Uani 1 1 d . . . . .
O3 O 1.0039(2) 0.5974(2) 0.7377(2) 0.0159(4) Uani 1 1 d . . . . .
O4 O 1.07115(19) 0.8891(2) 0.8487(2) 0.0149(4) Uani 1 1 d . . . . .
O5 O 0.8011(2) 0.6051(2) 0.4806(2) 0.0172(4) Uani 1 1 d . . . . .
O6 O 0.8802(2) 0.8904(2) 0.5774(2) 0.0189(4) Uani 1 1 d . . . . .
O7 O 0.6056(2) 0.8007(2) 0.5181(2) 0.0224(5) Uani 1 1 d . . . . .
O1W O 1.1359(3) 0.6976(3) 0.5190(3) 0.0290(5) Uani 1 1 d . . . . .
H1WB H 1.113118 0.711719 0.437969 0.043 Uiso 1 1 d R U . . .
H1WA H 1.119358 0.777659 0.596789 0.043 Uiso 1 1 d R U . . .
O2W O 1.1541(3) 1.1040(3) 0.6990(3) 0.0361(6) Uani 1 1 d . . . . .
H2WA H 1.222607 1.045647 0.704867 0.054 Uiso 1 1 d R U . . .
H2WB H 1.128337 1.087647 0.605427 0.054 Uiso 1 1 d R U . . .
O3W O 0.8287(3) 1.2289(3) 0.7499(3) 0.0310(5) Uani 1 1 d . . . . .
H3WB H 0.752662 1.183093 0.682604 0.046 Uiso 1 1 d R U . . .
H3WA H 0.800442 1.289653 0.833594 0.046 Uiso 1 1 d R U . . .
O4W O 0.5232(4) 0.1051(3) 0.6954(3) 0.0575(9) Uani 1 1 d . . . . .
H4WA H 0.536995 0.003549 0.646796 0.069 Uiso 1 1 d R U . . .
H4WB H 0.450645 0.134999 0.642676 0.069 Uiso 1 1 d R U . . .
O5W O 0.1592(2) 0.4898(3) 0.9525(3) 0.0290(5) Uani 1 1 d . . . . .
H5WA H 0.129682 0.401925 0.957709 0.035 Uiso 1 1 d R U . . .
H5WB H 0.094372 0.512905 0.887457 0.035 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 O3 2.084(2) . ?
Co1 O3 2.084(2) 2_766 ?
Co1 O5 2.0971(19) 2_766 ?
Co1 O5 2.0971(19) . ?
Co1 O1W 2.167(2) . ?
Co1 O1W 2.167(2) 2_766 ?
Co2 O2 2.013(2) 2_777 ?
Co2 O6 2.029(2) . ?
Co2 O2W 2.101(2) . ?
Co2 O4 2.1121(19) . ?
Co2 O1 2.1954(19) . ?
Co2 O3W 2.205(2) . ?
P1 O3 1.5199(19) . ?
P1 O2 1.5324(19) . ?
P1 O4 1.5376(19) . ?
P1 C1 1.862(3) . ?
P2 O7 1.507(2) . ?
P2 O5 1.527(2) . ?
P2 O6 1.543(2) . ?
P2 C1 1.850(3) . ?
C1 O1 1.470(3) . ?
C1 C2 1.538(3) . ?
C2 C6 1.522(4) . ?
C2 C3 1.535(4) . ?
C2 H2 0.9800 . ?
C3 C4 1.505(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N1 1.497(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N1 1.476(4) . ?
C5 C6 1.522(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
O1 H1C 0.8500 . ?
O1W H1WB 0.8501 . ?
O1W H1WA 0.8500 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8501 . ?
O3W H3WB 0.8500 . ?
O3W H3WA 0.8500 . ?
O4W H4WA 0.9001 . ?
O4W H4WB 0.8999 . ?
O5W H5WA 0.9000 . ?
O5W H5WB 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
O3 Co1 O3 180.0 . 2_766 ?
O3 Co1 O5 91.56(7) . 2_766 ?
O3 Co1 O5 88.44(7) 2_766 2_766 ?
O3 Co1 O5 88.44(7) . . ?
O3 Co1 O5 91.56(7) 2_766 . ?
O5 Co1 O5 180.0 2_766 . ?
O3 Co1 O1W 91.01(8) . . ?
O3 Co1 O1W 88.99(8) 2_766 . ?
O5 Co1 O1W 87.54(9) 2_766 . ?
O5 Co1 O1W 92.46(9) . . ?
O3 Co1 O1W 88.99(8) . 2_766 ?
O3 Co1 O1W 91.01(8) 2_766 2_766 ?
O5 Co1 O1W 92.46(9) 2_766 2_766 ?
O5 Co1 O1W 87.54(9) . 2_766 ?
O1W Co1 O1W 180.0 . 2_766 ?
O2 Co2 O6 174.52(7) 2_777 . ?
O2 Co2 O2W 91.57(9) 2_777 . ?
O6 Co2 O2W 91.64(9) . . ?
O2 Co2 O4 93.38(8) 2_777 . ?
O6 Co2 O4 90.76(8) . . ?
O2W Co2 O4 94.88(9) . . ?
O2 Co2 O1 94.79(7) 2_777 . ?
O6 Co2 O1 82.40(8) . . ?
O2W Co2 O1 172.00(9) . . ?
O4 Co2 O1 79.92(7) . . ?
O2 Co2 O3W 84.20(8) 2_777 . ?
O6 Co2 O3W 91.02(9) . . ?
O2W Co2 O3W 96.62(10) . . ?
O4 Co2 O3W 168.31(8) . . ?
O1 Co2 O3W 88.86(8) . . ?
O3 P1 O2 109.80(11) . . ?
O3 P1 O4 113.43(11) . . ?
O2 P1 O4 112.00(11) . . ?
O3 P1 C1 111.89(11) . . ?
O2 P1 C1 106.09(11) . . ?
O4 P1 C1 103.26(11) . . ?
O7 P2 O5 113.34(12) . . ?
O7 P2 O6 112.20(12) . . ?
O5 P2 O6 111.27(11) . . ?
O7 P2 C1 109.63(11) . . ?
O5 P2 C1 107.42(11) . . ?
O6 P2 C1 102.28(11) . . ?
O1 C1 C2 108.50(19) . . ?
O1 C1 P2 103.53(16) . . ?
C2 C1 P2 116.81(18) . . ?
O1 C1 P1 104.13(15) . . ?
C2 C1 P1 111.97(17) . . ?
P2 C1 P1 110.74(13) . . ?
C6 C2 C3 108.4(2) . . ?
C6 C2 C1 113.4(2) . . ?
C3 C2 C1 115.3(2) . . ?
C6 C2 H2 106.4 . . ?
C3 C2 H2 106.4 . . ?
C1 C2 H2 106.4 . . ?
C4 C3 C2 110.4(2) . . ?
C4 C3 H3A 109.6 . . ?
C2 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N1 C4 C3 110.9(2) . . ?
N1 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.0 . . ?
N1 C5 C6 111.5(2) . . ?
N1 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
N1 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C2 C6 C5 109.5(2) . . ?
C2 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C2 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C5 N1 C4 112.7(2) . . ?
C5 N1 H1A 109.0 . . ?
C4 N1 H1A 109.0 . . ?
C5 N1 H1B 109.0 . . ?
C4 N1 H1B 109.0 . . ?
H1A N1 H1B 107.8 . . ?
C1 O1 Co2 103.26(13) . . ?
C1 O1 H1C 128.3 . . ?
Co2 O1 H1C 128.5 . . ?
P1 O2 Co2 129.76(11) . 2_777 ?
P1 O3 Co1 128.95(11) . . ?
P1 O4 Co2 116.51(10) . . ?
P2 O5 Co1 130.18(11) . . ?
P2 O6 Co2 117.74(11) . . ?
Co1 O1W H1WB 109.2 . . ?
Co1 O1W H1WA 109.2 . . ?
H1WB O1W H1WA 109.5 . . ?
Co2 O2W H2WA 109.5 . . ?
Co2 O2W H2WB 109.9 . . ?
H2WA O2W H2WB 109.5 . . ?
Co2 O3W H3WB 110.0 . . ?
Co2 O3W H3WA 110.4 . . ?
H3WB O3W H3WA 109.5 . . ?
H4WA O4W H4WB 112.5 . . ?
H5WA O5W H5WB 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
O7 P2 C1 O1 -71.88(17) . . . . ?
O5 P2 C1 O1 164.57(14) . . . . ?
O6 P2 C1 O1 47.35(17) . . . . ?
O7 P2 C1 C2 47.3(2) . . . . ?
O5 P2 C1 C2 -76.3(2) . . . . ?
O6 P2 C1 C2 166.51(18) . . . . ?
O7 P2 C1 P1 177.05(12) . . . . ?
O5 P2 C1 P1 53.49(16) . . . . ?
O6 P2 C1 P1 -63.72(15) . . . . ?
O3 P1 C1 O1 -162.99(14) . . . . ?
O2 P1 C1 O1 77.28(17) . . . . ?
O4 P1 C1 O1 -40.65(17) . . . . ?
O3 P1 C1 C2 80.0(2) . . . . ?
O2 P1 C1 C2 -39.7(2) . . . . ?
O4 P1 C1 C2 -157.67(18) . . . . ?
O3 P1 C1 P2 -52.31(16) . . . . ?
O2 P1 C1 P2 -172.03(12) . . . . ?
O4 P1 C1 P2 70.04(14) . . . . ?
O1 C1 C2 C6 178.0(2) . . . . ?
P2 C1 C2 C6 61.6(3) . . . . ?
P1 C1 C2 C6 -67.6(3) . . . . ?
O1 C1 C2 C3 52.2(3) . . . . ?
P2 C1 C2 C3 -64.2(3) . . . . ?
P1 C1 C2 C3 166.59(19) . . . . ?
C6 C2 C3 C4 59.7(3) . . . . ?
C1 C2 C3 C4 -172.0(3) . . . . ?
C2 C3 C4 N1 -56.6(3) . . . . ?
C3 C2 C6 C5 -59.4(3) . . . . ?
C1 C2 C6 C5 171.2(2) . . . . ?
N1 C5 C6 C2 57.6(3) . . . . ?
C6 C5 N1 C4 -54.8(3) . . . . ?
C3 C4 N1 C5 54.3(3) . . . . ?
C2 C1 O1 Co2 178.21(16) . . . . ?
P2 C1 O1 Co2 -57.06(14) . . . . ?
P1 C1 O1 Co2 58.80(14) . . . . ?
O3 P1 O2 Co2 141.37(13) . . . 2_777 ?
O4 P1 O2 Co2 14.41(17) . . . 2_777 ?
C1 P1 O2 Co2 -97.55(15) . . . 2_777 ?
O2 P1 O3 Co1 170.64(12) . . . . ?
O4 P1 O3 Co1 -63.21(16) . . . . ?
C1 P1 O3 Co1 53.12(17) . . . . ?
O3 P1 O4 Co2 122.39(11) . . . . ?
O2 P1 O4 Co2 -112.63(12) . . . . ?
C1 P1 O4 Co2 1.09(14) . . . . ?
O7 P2 O5 Co1 178.47(13) . . . . ?
O6 P2 O5 Co1 50.90(17) . . . . ?
C1 P2 O5 Co1 -60.28(17) . . . . ?
O7 P2 O6 Co2 104.66(14) . . . . ?
O5 P2 O6 Co2 -127.16(12) . . . . ?
C1 P2 O6 Co2 -12.74(15) . . . . ?

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
O5W H5WB O3 0.90 2.02 2.898(3) 163.0 1_455 yes
O5W H5WB O2 0.90 2.61 3.126(3) 117.4 1_455 yes
O5W H5WA O2 0.90 1.99 2.883(3) 169.4 2_667 yes
O4W H4WB O7 0.90 1.91 2.717(3) 147.8 2_666 yes
O4W H4WA O7 0.90 1.97 2.852(3) 165.3 1_545 yes
O3W H3WA O5W 0.85 2.23 2.986(3) 148.7 2_677 yes
O3W H3WB O4W 0.85 2.24 2.889(4) 133.4 1_565 yes
O2W H2WB O6 0.85 1.86 2.676(3) 160.2 2_776 yes
O1W H1WA O6 0.85 2.45 2.941(3) 117.5 . yes
O1W H1WA O4 0.85 2.32 3.083(3) 149.2 . yes
O1W H1WB O3W 0.85 2.24 3.023(3) 152.5 2_776 yes
N1 H1B O5 0.89 1.93 2.763(3) 155.4 2_666 yes
N1 H1A O5W 0.89 1.98 2.850(3) 165.6 . yes
C6 H6A O3 0.97 2.61 3.356(3) 134.1 . yes
C5 H5A O4W 0.97 2.44 3.376(4) 161.4 . yes
C5 H5A O7 0.97 2.53 3.266(4) 132.4 2_666 yes
C4 H4B O4 0.97 2.34 3.305(4) 171.1 1_455 yes
C3 H3B O7 0.97 2.44 3.087(4) 124.2 . yes
C2 H2 O2 0.98 2.53 3.027(3) 111.5 . yes
C2 H2 O2 0.98 2.53 3.027(3) 111.5 . yes
C3 H3B O7 0.97 2.44 3.087(4) 124.2 . yes
C4 H4B O4 0.97 2.34 3.305(4) 171.1 1_455 yes
C5 H5A O7 0.97 2.53 3.266(4) 132.4 2_666 yes
C5 H5A O4W 0.97 2.44 3.376(4) 161.4 . yes
C5 H5B O5W 0.97 2.66 3.378(4) 130.9 2_667 yes
C6 H6A O3 0.97 2.61 3.356(3) 134.1 . yes
N1 H1A O5W 0.89 1.98 2.850(3) 165.6 . yes
N1 H1B O5 0.89 1.93 2.763(3) 155.4 2_666 yes
O1W H1WB O3W 0.85 2.24 3.023(3) 152.5 2_776 yes
O1W H1WA O4 0.85 2.32 3.083(3) 149.2 . yes
O1W H1WA O6 0.85 2.45 2.941(3) 117.5 . yes
O2W H2WB O6 0.85 1.86 2.676(3) 160.2 2_776 yes
O3W H3WB O4W 0.85 2.24 2.889(4) 133.4 1_565 yes
O3W H3WA O5W 0.85 2.23 2.986(3) 148.7 2_677 yes
O4W H4WA O7 0.90 1.97 2.852(3) 165.3 1_545 yes
O4W H4WB O7 0.90 1.91 2.717(3) 147.8 2_666 yes
O5W H5WA O2 0.90 1.99 2.883(3) 169.4 2_667 yes
O5W H5WB O2 0.90 2.61 3.126(3) 117.4 1_455 yes
O5W H5WB O3 0.90 2.02 2.898(3) 163.0 1_455 yes

_refine_diff_density_max         0.580
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.113

