# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_FO5789
_database_code_depnum_ccdc_archive 'CCDC 1555761'
_audit_update_record             
;
2017-06-13 deposited with the CCDC.
2018-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H70 Co7 N6 O24 P6, 12(H2 O)'
_chemical_formula_sum            'C60 H94 Co7 N6 O36 P6'
_chemical_formula_weight         2073.74

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   12.4872(3)
_cell_length_b                   12.6637(2)
_cell_length_c                   26.2810(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.303(1)
_cell_angle_gamma                90
_cell_volume                     4155.87(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    29359
_cell_measurement_theta_min      2.234
_cell_measurement_theta_max      27.467

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_F_000             2126
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.567
_shelx_estimated_absorpt_T_min   0.834
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6875
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-source
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29359
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.234
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9460
_reflns_number_gt                8053
_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       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0152P)²+10.4020P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9460
_refine_ls_number_parameters     563
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.0869
_refine_ls_wR_factor_gt          0.0820
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.500000 0.500000 0.500000 0.01218(11) Uani 1 2 d S . P . .
Co2 Co 0.60515(3) 0.75135(3) 0.52285(2) 0.01510(9) Uani 1 1 d . . . . .
Co3 Co 0.72895(3) 0.53147(3) 0.40751(2) 0.01473(9) Uani 1 1 d . . . . .
Co4 Co 0.37671(3) 0.51427(3) 0.37773(2) 0.01585(9) Uani 1 1 d . . . . .
P1_1 P 0.53378(6) 0.68920(6) 0.41659(3) 0.01377(15) Uani 1 1 d . . . . .
O1_1 O 0.67019(18) 0.87693(18) 0.56766(9) 0.0208(5) Uani 1 1 d . . . . .
O2_1 O 0.52906(16) 0.65007(15) 0.47188(7) 0.0138(4) Uani 1 1 d . . . . .
O3_1 O 0.43931(17) 0.65603(17) 0.38374(7) 0.0181(4) Uani 1 1 d . . . . .
O4_1 O 0.64120(16) 0.66185(17) 0.39248(7) 0.0179(4) Uani 1 1 d . . . . .
N1_1 N 0.60797(19) 0.85840(19) 0.46462(9) 0.0158(5) Uani 1 1 d . . . . .
C1_1 C 0.7520(3) 0.9385(3) 0.55041(12) 0.0248(7) Uani 1 1 d . . . . .
C2_1 C 0.8273(3) 0.9801(3) 0.58394(14) 0.0329(8) Uani 1 1 d . . . . .
H2_1 H 0.827031 0.959018 0.618631 0.040 Uiso 1 1 calc R U . . .
C3_1 C 0.9028(3) 1.0522(3) 0.56706(15) 0.0377(9) Uani 1 1 d . . . . .
H3_1 H 0.953515 1.079964 0.590564 0.045 Uiso 1 1 calc R U . . .
C4_1 C 0.9060(3) 1.0846(3) 0.51676(15) 0.0354(9) Uani 1 1 d . . . . .
H4_1 H 0.956018 1.136229 0.505770 0.042 Uiso 1 1 calc R U . . .
C5_1 C 0.8332(3) 1.0389(3) 0.48269(14) 0.0301(8) Uani 1 1 d . . . . .
H5_1 H 0.836627 1.057374 0.447702 0.036 Uiso 1 1 calc R U . . .
C6_1 C 0.7547(3) 0.9662(3) 0.49870(13) 0.0245(7) Uani 1 1 d . . . . .
C7_1 C 0.6770(3) 0.9319(3) 0.45983(12) 0.0237(7) Uani 1 1 d . . . . .
H7_1 H 0.678404 0.967962 0.428136 0.028 Uiso 1 1 calc R U . . .
C8_1 C 0.5273(2) 0.8340(2) 0.42421(11) 0.0160(6) Uani 1 1 d . . . . .
C9_1 C 0.4183(3) 0.8628(3) 0.44674(12) 0.0235(7) Uani 1 1 d . . . . .
H9A_1 H 0.415749 0.938938 0.453403 0.035 Uiso 1 1 calc R U . . .
H9B_1 H 0.407953 0.824210 0.478643 0.035 Uiso 1 1 calc R U . . .
H9C_1 H 0.361440 0.843828 0.422578 0.035 Uiso 1 1 calc R U . . .
C10_1 C 0.5443(3) 0.8917(3) 0.37391(12) 0.0242(7) Uani 1 1 d . . . . .
H10A_1 H 0.533601 0.967631 0.378925 0.036 Uiso 1 1 calc R U . . .
H10B_1 H 0.492845 0.865575 0.348578 0.036 Uiso 1 1 calc R U . . .
H10C_1 H 0.617309 0.878858 0.361921 0.036 Uiso 1 1 calc R U . . .
P1_2 P 0.44908(6) 0.64398(6) 0.60010(3) 0.01479(15) Uani 1 1 d . . . . .
O1_2 O 0.14385(17) 0.39842(17) 0.62299(8) 0.0203(5) Uani 1 1 d . . . . .
O2_2 O 0.41519(16) 0.55399(16) 0.56470(7) 0.0150(4) Uani 1 1 d . . . . .
O3_2 O 0.49297(17) 0.74149(17) 0.57383(8) 0.0190(4) Uani 1 1 d . . . . .
O4_2 O 0.52777(17) 0.60523(17) 0.64120(8) 0.0201(5) Uani 1 1 d . . . . .
N1_2 N 0.2621(2) 0.5906(2) 0.64264(9) 0.0184(5) Uani 1 1 d . . . . .
C1_2 C 0.1010(2) 0.4180(3) 0.66717(11) 0.0191(6) Uani 1 1 d . . . . .
C2_2 C 0.0245(2) 0.3470(3) 0.68691(12) 0.0221(7) Uani 1 1 d . . . . .
H2_2 H 0.007465 0.284933 0.668248 0.027 Uiso 1 1 calc R U . . .
C3_2 C -0.0261(3) 0.3655(3) 0.73277(12) 0.0241(7) Uani 1 1 d . . . . .
H3_2 H -0.078025 0.316727 0.744640 0.029 Uiso 1 1 calc R U . . .
C4_2 C -0.0022(3) 0.4544(3) 0.76178(11) 0.0242(7) Uani 1 1 d . . . . .
H4_2 H -0.037627 0.466937 0.793111 0.029 Uiso 1 1 calc R U . . .
C5_2 C 0.0740(3) 0.5241(3) 0.74405(12) 0.0240(7) Uani 1 1 d . . . . .
H5_2 H 0.091094 0.584601 0.763825 0.029 Uiso 1 1 calc R U . . .
C6_2 C 0.1274(2) 0.5080(2) 0.69728(11) 0.0184(6) Uani 1 1 d . . . . .
C7_2 C 0.2022(2) 0.5897(3) 0.68231(11) 0.0202(6) Uani 1 1 d . . . . .
H7_2 H 0.207672 0.649110 0.704241 0.024 Uiso 1 1 calc R U . . .
C8_2 C 0.3244(2) 0.6876(2) 0.63029(11) 0.0195(6) Uani 1 1 d . . . . .
C9_2 C 0.2584(3) 0.7467(3) 0.58962(14) 0.0315(8) Uani 1 1 d . . . . .
H9A_2 H 0.190273 0.769649 0.604279 0.047 Uiso 1 1 calc R U . . .
H9B_2 H 0.244472 0.699599 0.560763 0.047 Uiso 1 1 calc R U . . .
H9C_2 H 0.298582 0.808560 0.577940 0.047 Uiso 1 1 calc R U . . .
C10_2 C 0.3496(3) 0.7598(3) 0.67518(13) 0.0313(8) Uani 1 1 d . . . . .
H10A_2 H 0.283476 0.793329 0.686979 0.047 Uiso 1 1 calc R U . . .
H10B_2 H 0.400425 0.814389 0.664528 0.047 Uiso 1 1 calc R U . . .
H10C_2 H 0.381119 0.718224 0.702907 0.047 Uiso 1 1 calc R U . . .
P1_3 P 0.74761(6) 0.55892(6) 0.52785(3) 0.01449(15) Uani 1 1 d . . . . .
O1_3 O 0.6421(2) 0.46017(19) 0.70378(8) 0.0222(5) Uani 1 1 d . . . . .
O2_3 O 0.63856(15) 0.51296(16) 0.54432(7) 0.0151(4) Uani 1 1 d . . . . .
O3_3 O 0.74508(16) 0.67959(16) 0.53106(8) 0.0187(4) Uani 1 1 d . . . . .
O4_3 O 0.78731(16) 0.51922(17) 0.47729(7) 0.0183(4) Uani 1 1 d . . . . .
N1_3 N 0.7840(2) 0.5237(2) 0.62577(9) 0.0170(5) Uani 1 1 d . . . . .
C1_3 C 0.6882(3) 0.5385(3) 0.73186(11) 0.0211(6) Uani 1 1 d . . . . .
C2_3 C 0.6471(3) 0.5679(3) 0.77925(12) 0.0269(7) Uani 1 1 d . . . . .
H2_3 H 0.584408 0.534695 0.791866 0.032 Uiso 1 1 calc R U . . .
C3_3 C 0.6976(3) 0.6451(3) 0.80770(12) 0.0292(8) Uani 1 1 d . . . . .
H3_3 H 0.668888 0.664287 0.839811 0.035 Uiso 1 1 calc R U . . .
C4_3 C 0.7888(3) 0.6952(3) 0.79050(13) 0.0287(8) Uani 1 1 d . . . . .
H4_3 H 0.822755 0.748268 0.810377 0.034 Uiso 1 1 calc R U . . .
C5_3 C 0.8297(3) 0.6662(3) 0.74369(12) 0.0243(7) Uani 1 1 d . . . . .
H5_3 H 0.893050 0.699440 0.731787 0.029 Uiso 1 1 calc R U . . .
C6_3 C 0.7800(3) 0.5889(3) 0.71330(11) 0.0211(6) Uani 1 1 d . . . . .
C7_3 C 0.8297(3) 0.5677(3) 0.66379(12) 0.0222(7) Uani 1 1 d . . . . .
H7_3 H 0.902222 0.588525 0.659737 0.027 Uiso 1 1 calc R U . . .
C8_3 C 0.8415(2) 0.5102(2) 0.57661(11) 0.0181(6) Uani 1 1 d . . . . .
C9_3 C 0.9480(2) 0.5689(3) 0.57250(12) 0.0241(7) Uani 1 1 d . . . . .
H9A_3 H 0.998890 0.540063 0.597400 0.036 Uiso 1 1 calc R U . . .
H9B_3 H 0.936675 0.644103 0.579330 0.036 Uiso 1 1 calc R U . . .
H9C_3 H 0.976791 0.560060 0.538142 0.036 Uiso 1 1 calc R U . . .
C10_3 C 0.8571(3) 0.3903(3) 0.56904(12) 0.0223(7) Uani 1 1 d . . . . .
H10A_3 H 0.902554 0.362378 0.596388 0.033 Uiso 1 1 calc R U . . .
H10B_3 H 0.891253 0.377421 0.536138 0.033 Uiso 1 1 calc R U . . .
H10C_3 H 0.787230 0.355048 0.569773 0.033 Uiso 1 1 calc R U . . .
O1W O 0.8421(3) 0.8841(3) 0.36647(13) 0.0663(10) Uani 1 1 d . . . . .
H1W1 H 0.854615 0.833377 0.396466 0.100 Uiso 1 1 d R U . . .
H2W1 H 0.804545 0.852837 0.339466 0.100 Uiso 1 1 d R U . . .
O2W O 0.5628(3) 0.5771(4) 0.15262(16) 0.0547(16) Uani 0.738(8) 1 d . . P A 1
O2WA O 0.6621(17) 0.5091(18) 0.1908(8) 0.123(9) Uiso 0.262(8) 1 d . . P A 2
O3W O 0.5167(2) 0.6378(2) 0.25035(11) 0.0460(7) Uani 1 1 d . . . . .
H1W3 H 0.544181 0.615356 0.218823 0.069 Uiso 1 1 d R U . . .
H2W3 H 0.552981 0.602056 0.276923 0.069 Uiso 1 1 d R U . . .
O4W O 0.7014(2) 0.7278(3) 0.29857(11) 0.0434(8) Uani 1 1 d . . . . .
H2W4 H 0.685(4) 0.705(4) 0.3272(19) 0.054(14) Uiso 1 1 d . . . . .
H1W4 H 0.767(5) 0.699(5) 0.289(2) 0.10(2) Uiso 1 1 d . . . . .
O5W O 0.8903(2) 0.7581(2) 0.44884(13) 0.0405(7) Uani 1 1 d . . . . .
H2W5 H 0.860(4) 0.747(4) 0.476(2) 0.067(18) Uiso 1 1 d . . . . .
H1W5 H 0.878(5) 0.693(6) 0.429(3) 0.12(2) Uiso 1 1 d . . . . .
O6W O 0.6587(2) 0.7931(2) 0.65883(9) 0.0292(6) Uani 1 1 d . . . . .
H2W6 H 0.612(4) 0.737(4) 0.6549(17) 0.055(14) Uiso 1 1 d . . . . .
H1W6 H 0.705(4) 0.781(4) 0.678(2) 0.066(17) Uiso 1 1 d . . . . .
H1B1 H 0.674(3) 0.862(3) 0.5965(14) 0.025(10) Uiso 1 1 d . . . . .
H1OA H 0.593(3) 0.434(3) 0.7154(15) 0.032(12) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2_1 2.072(2) . ?
Co1 O2_1 2.0718(19) 3_666 ?
Co1 O2_3 2.0871(19) 3_666 ?
Co1 O2_3 2.0871(19) . ?
Co1 O2_2 2.1211(19) 3_666 ?
Co1 O2_2 2.1212(19) . ?
Co2 O3_2 1.948(2) . ?
Co2 O3_3 1.980(2) . ?
Co2 N1_1 2.045(2) . ?
Co2 O2_1 2.0804(19) . ?
Co2 O1_1 2.137(2) . ?
Co3 O4_3 1.976(2) . ?
Co3 O1_2 1.992(2) 3_666 ?
Co3 O4_1 2.019(2) . ?
Co3 N1_2 2.035(3) 3_666 ?
Co3 O2_2 2.227(2) 3_666 ?
Co4 O3_1 1.964(2) . ?
Co4 O4_2 1.992(2) 3_666 ?
Co4 N1_3 2.065(3) 3_666 ?
Co4 O2_3 2.0874(19) 3_666 ?
Co4 O1_3 2.178(2) 3_666 ?
P1_1 O3_1 1.517(2) . ?
P1_1 O4_1 1.526(2) . ?
P1_1 O2_1 1.537(2) . ?
P1_1 C8_1 1.847(3) . ?
O1_1 C1_1 1.364(4) . ?
O1_1 H1B1 0.78(4) . ?
N1_1 C7_1 1.276(4) . ?
N1_1 C8_1 1.492(4) . ?
C1_1 C2_1 1.389(5) . ?
C1_1 C6_1 1.404(5) . ?
C2_1 C3_1 1.387(5) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.385(5) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.398(5) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.410(5) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.471(4) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C10_1 1.526(4) . ?
C8_1 C9_1 1.531(4) . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
P1_2 O3_2 1.518(2) . ?
P1_2 O2_2 1.529(2) . ?
P1_2 O4_2 1.537(2) . ?
P1_2 C8_2 1.837(3) . ?
O1_2 C1_2 1.305(3) . ?
N1_2 C7_2 1.286(4) . ?
N1_2 C8_2 1.490(4) . ?
C1_2 C2_2 1.412(4) . ?
C1_2 C6_2 1.425(4) . ?
C2_2 C3_2 1.384(4) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.391(5) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.380(5) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.416(4) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.450(4) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C10_2 1.524(4) . ?
C8_2 C9_2 1.540(5) . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
P1_3 O4_3 1.507(2) . ?
P1_3 O3_3 1.531(2) . ?
P1_3 O2_3 1.545(2) . ?
P1_3 C8_3 1.839(3) . ?
O1_3 C1_3 1.362(4) . ?
O1_3 H1OA 0.76(4) . ?
N1_3 C7_3 1.276(4) . ?
N1_3 C8_3 1.492(4) . ?
C1_3 C2_3 1.400(4) . ?
C1_3 C6_3 1.401(5) . ?
C2_3 C3_3 1.381(5) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.382(5) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.384(5) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.407(4) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.469(4) . ?
C7_3 H7_3 0.9500 . ?
C8_3 C9_3 1.528(4) . ?
C8_3 C10_3 1.543(4) . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C10_3 H10A_3 0.9800 . ?
C10_3 H10B_3 0.9800 . ?
C10_3 H10C_3 0.9800 . ?
O1W H1W1 1.0280 . ?
O1W H2W1 0.9366 . ?
O3W H1W3 0.9423 . ?
O3W H2W3 0.9456 . ?
O4W H2W4 0.83(5) . ?
O4W H1W4 0.92(6) . ?
O5W H2W5 0.82(5) . ?
O5W H1W5 0.99(7) . ?
O6W H2W6 0.92(5) . ?
O6W H1W6 0.78(5) . ?

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
O2_1 Co1 O2_1 180.00(10) . 3_666 ?
O2_1 Co1 O2_3 91.11(8) . 3_666 ?
O2_1 Co1 O2_3 88.89(8) 3_666 3_666 ?
O2_1 Co1 O2_3 88.89(8) . . ?
O2_1 Co1 O2_3 91.11(8) 3_666 . ?
O2_3 Co1 O2_3 180.0 3_666 . ?
O2_1 Co1 O2_2 85.45(8) . 3_666 ?
O2_1 Co1 O2_2 94.55(8) 3_666 3_666 ?
O2_3 Co1 O2_2 86.75(8) 3_666 3_666 ?
O2_3 Co1 O2_2 93.25(8) . 3_666 ?
O2_1 Co1 O2_2 94.55(8) . . ?
O2_1 Co1 O2_2 85.45(8) 3_666 . ?
O2_3 Co1 O2_2 93.25(8) 3_666 . ?
O2_3 Co1 O2_2 86.75(8) . . ?
O2_2 Co1 O2_2 180.0 3_666 . ?
O3_2 Co2 O3_3 122.21(9) . . ?
O3_2 Co2 N1_1 124.94(9) . . ?
O3_3 Co2 N1_1 111.54(9) . . ?
O3_2 Co2 O2_1 94.34(8) . . ?
O3_3 Co2 O2_1 100.78(8) . . ?
N1_1 Co2 O2_1 86.36(9) . . ?
O3_2 Co2 O1_1 86.63(9) . . ?
O3_3 Co2 O1_1 87.07(9) . . ?
N1_1 Co2 O1_1 84.90(9) . . ?
O2_1 Co2 O1_1 169.95(8) . . ?
O4_3 Co3 O1_2 96.75(9) . 3_666 ?
O4_3 Co3 O4_1 116.29(9) . . ?
O1_2 Co3 O4_1 89.42(9) 3_666 . ?
O4_3 Co3 N1_2 121.34(10) . 3_666 ?
O1_2 Co3 N1_2 91.81(9) 3_666 3_666 ?
O4_1 Co3 N1_2 121.74(10) . 3_666 ?
O4_3 Co3 O2_2 87.26(8) . 3_666 ?
O1_2 Co3 O2_2 175.12(8) 3_666 3_666 ?
O4_1 Co3 O2_2 91.31(8) . 3_666 ?
N1_2 Co3 O2_2 83.70(9) 3_666 3_666 ?
O3_1 Co4 O4_2 118.42(9) . 3_666 ?
O3_1 Co4 N1_3 127.07(10) . 3_666 ?
O4_2 Co4 N1_3 113.26(10) 3_666 3_666 ?
O3_1 Co4 O2_3 96.34(8) . 3_666 ?
O4_2 Co4 O2_3 100.22(8) 3_666 3_666 ?
N1_3 Co4 O2_3 84.92(9) 3_666 3_666 ?
O3_1 Co4 O1_3 89.08(9) . 3_666 ?
O4_2 Co4 O1_3 85.92(9) 3_666 3_666 ?
N1_3 Co4 O1_3 83.76(9) 3_666 3_666 ?
O2_3 Co4 O1_3 168.54(9) 3_666 3_666 ?
O3_1 P1_1 O4_1 112.53(12) . . ?
O3_1 P1_1 O2_1 114.53(12) . . ?
O4_1 P1_1 O2_1 110.95(11) . . ?
O3_1 P1_1 C8_1 107.58(13) . . ?
O4_1 P1_1 C8_1 108.05(13) . . ?
O2_1 P1_1 C8_1 102.46(12) . . ?
C1_1 O1_1 Co2 121.7(2) . . ?
C1_1 O1_1 H1B1 114(3) . . ?
Co2 O1_1 H1B1 112(3) . . ?
P1_1 O2_1 Co1 129.85(12) . . ?
P1_1 O2_1 Co2 112.97(11) . . ?
Co1 O2_1 Co2 114.59(9) . . ?
P1_1 O3_1 Co4 127.35(13) . . ?
P1_1 O4_1 Co3 125.55(12) . . ?
C7_1 N1_1 C8_1 122.3(3) . . ?
C7_1 N1_1 Co2 124.9(2) . . ?
C8_1 N1_1 Co2 112.40(18) . . ?
O1_1 C1_1 C2_1 120.7(3) . . ?
O1_1 C1_1 C6_1 119.1(3) . . ?
C2_1 C1_1 C6_1 120.0(3) . . ?
C3_1 C2_1 C1_1 120.4(3) . . ?
C3_1 C2_1 H2_1 119.8 . . ?
C1_1 C2_1 H2_1 119.8 . . ?
C4_1 C3_1 C2_1 121.6(3) . . ?
C4_1 C3_1 H3_1 119.2 . . ?
C2_1 C3_1 H3_1 119.2 . . ?
C3_1 C4_1 C5_1 117.8(4) . . ?
C3_1 C4_1 H4_1 121.1 . . ?
C5_1 C4_1 H4_1 121.1 . . ?
C4_1 C5_1 C6_1 122.0(3) . . ?
C4_1 C5_1 H5_1 119.0 . . ?
C6_1 C5_1 H5_1 119.0 . . ?
C1_1 C6_1 C5_1 118.2(3) . . ?
C1_1 C6_1 C7_1 125.4(3) . . ?
C5_1 C6_1 C7_1 116.2(3) . . ?
N1_1 C7_1 C6_1 126.2(3) . . ?
N1_1 C7_1 H7_1 116.9 . . ?
C6_1 C7_1 H7_1 116.9 . . ?
N1_1 C8_1 C10_1 114.9(2) . . ?
N1_1 C8_1 C9_1 105.9(2) . . ?
C10_1 C8_1 C9_1 110.4(3) . . ?
N1_1 C8_1 P1_1 104.63(18) . . ?
C10_1 C8_1 P1_1 112.0(2) . . ?
C9_1 C8_1 P1_1 108.6(2) . . ?
C8_1 C9_1 H9A_1 109.5 . . ?
C8_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C8_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C8_1 C10_1 H10A_1 109.5 . . ?
C8_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C8_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
O3_2 P1_2 O2_2 115.39(11) . . ?
O3_2 P1_2 O4_2 110.38(13) . . ?
O2_2 P1_2 O4_2 111.31(12) . . ?
O3_2 P1_2 C8_2 105.11(13) . . ?
O2_2 P1_2 C8_2 104.74(13) . . ?
O4_2 P1_2 C8_2 109.45(13) . . ?
C1_2 O1_2 Co3 127.2(2) . 3_666 ?
P1_2 O2_2 Co1 126.16(12) . . ?
P1_2 O2_2 Co3 112.59(10) . 3_666 ?
Co1 O2_2 Co3 120.94(9) . 3_666 ?
P1_2 O3_2 Co2 128.87(13) . . ?
P1_2 O4_2 Co4 116.66(12) . 3_666 ?
C7_2 N1_2 C8_2 119.3(3) . . ?
C7_2 N1_2 Co3 123.5(2) . 3_666 ?
C8_2 N1_2 Co3 117.06(18) . 3_666 ?
O1_2 C1_2 C2_2 119.1(3) . . ?
O1_2 C1_2 C6_2 123.5(3) . . ?
C2_2 C1_2 C6_2 117.4(3) . . ?
C3_2 C2_2 C1_2 121.6(3) . . ?
C3_2 C2_2 H2_2 119.2 . . ?
C1_2 C2_2 H2_2 119.2 . . ?
C2_2 C3_2 C4_2 121.2(3) . . ?
C2_2 C3_2 H3_2 119.4 . . ?
C4_2 C3_2 H3_2 119.4 . . ?
C5_2 C4_2 C3_2 118.6(3) . . ?
C5_2 C4_2 H4_2 120.7 . . ?
C3_2 C4_2 H4_2 120.7 . . ?
C4_2 C5_2 C6_2 122.0(3) . . ?
C4_2 C5_2 H5_2 119.0 . . ?
C6_2 C5_2 H5_2 119.0 . . ?
C5_2 C6_2 C1_2 119.2(3) . . ?
C5_2 C6_2 C7_2 116.1(3) . . ?
C1_2 C6_2 C7_2 124.6(3) . . ?
N1_2 C7_2 C6_2 127.2(3) . . ?
N1_2 C7_2 H7_2 116.4 . . ?
C6_2 C7_2 H7_2 116.4 . . ?
N1_2 C8_2 C10_2 115.6(3) . . ?
N1_2 C8_2 C9_2 105.9(3) . . ?
C10_2 C8_2 C9_2 110.7(3) . . ?
N1_2 C8_2 P1_2 106.9(2) . . ?
C10_2 C8_2 P1_2 110.0(2) . . ?
C9_2 C8_2 P1_2 107.3(2) . . ?
C8_2 C9_2 H9A_2 109.5 . . ?
C8_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C8_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C8_2 C10_2 H10A_2 109.5 . . ?
C8_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
C8_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
O4_3 P1_3 O3_3 112.87(12) . . ?
O4_3 P1_3 O2_3 114.58(12) . . ?
O3_3 P1_3 O2_3 110.01(12) . . ?
O4_3 P1_3 C8_3 106.91(13) . . ?
O3_3 P1_3 C8_3 108.04(13) . . ?
O2_3 P1_3 C8_3 103.78(12) . . ?
C1_3 O1_3 Co4 117.87(19) . 3_666 ?
C1_3 O1_3 H1OA 116(3) . . ?
Co4 O1_3 H1OA 112(3) 3_666 . ?
P1_3 O2_3 Co1 127.06(11) . . ?
P1_3 O2_3 Co4 114.99(11) . 3_666 ?
Co1 O2_3 Co4 117.06(9) . 3_666 ?
P1_3 O3_3 Co2 118.06(12) . . ?
P1_3 O4_3 Co3 132.12(13) . . ?
C7_3 N1_3 C8_3 120.8(3) . . ?
C7_3 N1_3 Co4 124.6(2) . 3_666 ?
C8_3 N1_3 Co4 114.03(18) . 3_666 ?
O1_3 C1_3 C2_3 121.3(3) . . ?
O1_3 C1_3 C6_3 119.1(3) . . ?
C2_3 C1_3 C6_3 119.5(3) . . ?
C3_3 C2_3 C1_3 120.1(3) . . ?
C3_3 C2_3 H2_3 119.9 . . ?
C1_3 C2_3 H2_3 119.9 . . ?
C2_3 C3_3 C4_3 121.5(3) . . ?
C2_3 C3_3 H3_3 119.3 . . ?
C4_3 C3_3 H3_3 119.3 . . ?
C3_3 C4_3 C5_3 118.6(3) . . ?
C3_3 C4_3 H4_3 120.7 . . ?
C5_3 C4_3 H4_3 120.7 . . ?
C4_3 C5_3 C6_3 121.7(3) . . ?
C4_3 C5_3 H5_3 119.2 . . ?
C6_3 C5_3 H5_3 119.2 . . ?
C1_3 C6_3 C5_3 118.6(3) . . ?
C1_3 C6_3 C7_3 125.1(3) . . ?
C5_3 C6_3 C7_3 116.3(3) . . ?
N1_3 C7_3 C6_3 125.7(3) . . ?
N1_3 C7_3 H7_3 117.2 . . ?
C6_3 C7_3 H7_3 117.2 . . ?
N1_3 C8_3 C9_3 115.4(2) . . ?
N1_3 C8_3 C10_3 106.6(2) . . ?
C9_3 C8_3 C10_3 111.1(3) . . ?
N1_3 C8_3 P1_3 104.87(19) . . ?
C9_3 C8_3 P1_3 109.9(2) . . ?
C10_3 C8_3 P1_3 108.7(2) . . ?
C8_3 C9_3 H9A_3 109.5 . . ?
C8_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C8_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C8_3 C10_3 H10A_3 109.5 . . ?
C8_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
C8_3 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?
H1W1 O1W H2W1 113.0 . . ?
H1W3 O3W H2W3 109.3 . . ?
H2W4 O4W H1W4 109(5) . . ?
H2W5 O5W H1W5 104(5) . . ?
H2W6 O6W H1W6 113(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
C9_1 H9A_1 O1_1 0.98 2.62 3.496(4) 148.2 3_676
C9_3 H9A_3 O1_2 0.98 2.63 3.516(4) 150.0 1_655
O1W H1W1 O5W 1.03 1.73 2.753(5) 172.4 .
O1W H2W1 O4W 0.94 2.30 3.187(5) 157.0 .
O3W H2W3 O4W 0.95 2.51 2.863(4) 102.4 .
O4W H2W4 O4_1 0.83(5) 1.88(5) 2.716(3) 176(5) .
O5W H2W5 O3_3 0.82(5) 2.21(5) 2.998(4) 160(5) .
O6W H2W6 O3_2 0.92(5) 2.59(5) 3.106(3) 116(3) .
O6W H2W6 O4_2 0.92(5) 2.01(5) 2.922(4) 172(4) .
O1_1 H1B1 O6W 0.78(4) 1.87(4) 2.625(3) 163(4) .

_refine_diff_density_max         0.788
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_Doroshenko_Na2SAA_RK
_database_code_depnum_ccdc_archive 'CCDC 1559516'
_audit_update_record             
;
2018-04-13 deposited with the CCDC.
2018-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H18 N Na2 O6 P'
_chemical_formula_weight         337.21

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'
Na Na 0.0362 0.0249 '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                   14.0925(5)
_cell_length_b                   6.3770(2)
_cell_length_c                   17.1294(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.476(4)
_cell_angle_gamma                90
_cell_volume                     1529.56(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3972
_cell_measurement_theta_min      2.9010
_cell_measurement_theta_max      28.2120

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.260
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74413
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode MicroMax-007HF DW 1.2 kW'
_diffrn_measurement_device_type  'AFC11 (Right): Eulerian 3 circle'
_diffrn_measurement_method       'Profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9488
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.657
_diffrn_reflns_theta_max         25.671
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2893
_reflns_number_gt                2529
_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       
;
Rigaku CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
MSCServDetCCD = {5.7.3.4}
;
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0848P)²+2.5770P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2893
_refine_ls_number_parameters     200
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1488
_refine_ls_wR_factor_gt          0.1432
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.063
_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
P1 P 0.89251(5) 0.58935(10) 0.63091(4) 0.0135(2) Uani 1 1 d . . . . .
Na1 Na 0.96899(8) 0.07204(16) 0.71436(6) 0.0195(3) Uani 1 1 d . . . . .
Na2 Na 0.95354(8) 0.64771(16) 0.42851(6) 0.0173(3) Uani 1 1 d . . . . .
O1 O 0.70207(15) 0.1898(3) 0.75432(11) 0.0232(5) Uani 1 1 d . . . . .
O2 O 0.91527(13) 0.7367(3) 0.70039(10) 0.0173(4) Uani 1 1 d . . . . .
O3 O 0.91474(14) 0.3633(3) 0.65161(11) 0.0190(4) Uani 1 1 d . . . . .
O4 O 0.93953(14) 0.6580(3) 0.55897(10) 0.0168(4) Uani 1 1 d . . . . .
O5 O 0.95112(14) 1.0015(3) 0.40243(11) 0.0197(4) Uani 1 1 d . . . . .
H5O H 0.990580 1.096785 0.416415 0.024 Uiso 1 1 calc R U . . .
O6 O 0.84055(16) 0.5784(3) 0.32162(11) 0.0268(5) Uani 1 1 d D . . . .
H6A H 0.7866(12) 0.492(3) 0.3046(13) 0.032 Uiso 1 1 d D U . . .
H6B H 0.8489(18) 0.664(3) 0.2769(8) 0.032 Uiso 1 1 d D U . . .
N1 N 0.71704(16) 0.5228(4) 0.66978(13) 0.0171(5) Uani 1 1 d . . . . .
H1 H 0.730071 0.390560 0.681162 0.021 Uiso 1 1 calc R U . . .
C1 C 0.6220(2) 0.5107(5) 0.77603(15) 0.0188(6) Uani 1 1 d . . . . .
C2 C 0.6462(2) 0.2969(5) 0.79458(15) 0.0193(6) Uani 1 1 d . . . . .
C3 C 0.6063(2) 0.2096(5) 0.85981(16) 0.0233(6) Uani 1 1 d . . . . .
H3 H 0.621645 0.069355 0.875102 0.028 Uiso 1 1 calc R U . . .
C4 C 0.5461(2) 0.3232(5) 0.90136(17) 0.0274(7) Uani 1 1 d . . . . .
H4 H 0.520802 0.259437 0.944687 0.033 Uiso 1 1 calc R U . . .
C5 C 0.5210(2) 0.5304(5) 0.88147(18) 0.0279(7) Uani 1 1 d . . . . .
H5 H 0.478556 0.606066 0.910383 0.033 Uiso 1 1 calc R U . . .
C6 C 0.5589(2) 0.6225(5) 0.81923(17) 0.0224(6) Uani 1 1 d . . . . .
H6 H 0.542447 0.763009 0.805161 0.027 Uiso 1 1 calc R U . . .
C7 C 0.66033(19) 0.6158(4) 0.71333(15) 0.0178(6) Uani 1 1 d . . . . .
H7 H 0.643860 0.758361 0.703064 0.021 Uiso 1 1 calc R U . . .
C8 C 0.7624(2) 0.6108(4) 0.60357(15) 0.0180(6) Uani 1 1 d . . . . .
C9 C 0.7299(2) 0.4748(5) 0.53186(16) 0.0276(7) Uani 1 1 d . . . . .
H9A H 0.660193 0.480835 0.520953 0.041 Uiso 1 1 calc R U . . .
H9B H 0.749886 0.329407 0.542486 0.041 Uiso 1 1 calc R U . . .
H9C H 0.758870 0.527077 0.486231 0.041 Uiso 1 1 calc R U . . .
C10 C 0.7336(2) 0.8389(5) 0.58768(17) 0.0253(7) Uani 1 1 d . . . . .
H10A H 0.664361 0.847241 0.573486 0.038 Uiso 1 1 calc R U . . .
H10B H 0.766323 0.893222 0.544370 0.038 Uiso 1 1 calc R U . . .
H10C H 0.751600 0.922703 0.634999 0.038 Uiso 1 1 calc R U . . .
C11 C 0.8580(3) 1.0795(6) 0.4022(3) 0.0493(11) Uani 1 1 d . . . . .
H11A H 0.846575 1.188603 0.361986 0.074 Uiso 1 1 calc R U . . .
H11B H 0.850406 1.139129 0.453881 0.074 Uiso 1 1 calc R U . . .
H11C H 0.812101 0.965215 0.390694 0.074 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O3 1.5090(19) . ?
P1 O2 1.5221(19) . ?
P1 O4 1.5275(18) . ?
P1 C8 1.846(3) . ?
Na1 O3 2.237(2) . ?
Na1 O2 2.272(2) 1_545 ?
Na1 O2 2.315(2) 2_746 ?
Na1 O5 2.449(2) 3_766 ?
Na1 O6 2.885(3) 4_566 ?
Na1 O3 2.980(2) 2_746 ?
Na2 O4 2.2665(19) . ?
Na2 O5 2.300(2) . ?
Na2 O6 2.329(2) . ?
Na2 O3 2.431(2) 3_766 ?
Na2 O4 2.459(2) 3_766 ?
O1 C2 1.298(3) . ?
O5 C11 1.402(4) . ?
O5 H5O 0.8400 . ?
O6 H6A 0.9583(10) . ?
O6 H6B 0.9583(10) . ?
N1 C7 1.297(4) . ?
N1 C8 1.474(3) . ?
N1 H1 0.8800 . ?
C1 C6 1.413(4) . ?
C1 C7 1.423(4) . ?
C1 C2 1.432(4) . ?
C2 C3 1.420(4) . ?
C3 C4 1.374(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C10 1.526(4) . ?
C8 C9 1.531(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

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 P1 O2 112.72(11) . . ?
O3 P1 O4 111.48(11) . . ?
O2 P1 O4 112.42(11) . . ?
O3 P1 C8 107.73(12) . . ?
O2 P1 C8 105.56(12) . . ?
O4 P1 C8 106.44(11) . . ?
O3 Na1 O2 129.72(9) . 1_545 ?
O3 Na1 O2 96.01(8) . 2_746 ?
O2 Na1 O2 134.12(8) 1_545 2_746 ?
O3 Na1 O5 86.00(7) . 3_766 ?
O2 Na1 O5 84.96(7) 1_545 3_766 ?
O2 Na1 O5 104.24(8) 2_746 3_766 ?
O3 Na1 O6 112.15(8) . 4_566 ?
O2 Na1 O6 61.87(7) 1_545 4_566 ?
O2 Na1 O6 101.37(7) 2_746 4_566 ?
O5 Na1 O6 146.70(8) 3_766 4_566 ?
O3 Na1 O3 150.41(8) . 2_746 ?
O2 Na1 O3 78.95(7) 1_545 2_746 ?
O2 Na1 O3 55.22(6) 2_746 2_746 ?
O5 Na1 O3 106.28(7) 3_766 2_746 ?
O6 Na1 O3 71.98(6) 4_566 2_746 ?
O4 Na2 O5 99.32(8) . . ?
O4 Na2 O6 130.75(9) . . ?
O5 Na2 O6 92.28(8) . . ?
O4 Na2 O3 135.60(8) . 3_766 ?
O5 Na2 O3 85.07(7) . 3_766 ?
O6 Na2 O3 92.79(8) . 3_766 ?
O4 Na2 O4 93.31(7) . 3_766 ?
O5 Na2 O4 142.23(8) . 3_766 ?
O6 Na2 O4 106.02(8) . 3_766 ?
O3 Na2 O4 61.76(6) 3_766 3_766 ?
P1 O2 Na1 134.57(11) . 1_565 ?
P1 O2 Na1 106.53(10) . 2_756 ?
Na1 O2 Na1 99.08(7) 1_565 2_756 ?
P1 O3 Na1 163.09(13) . . ?
P1 O3 Na2 92.65(9) . 3_766 ?
Na1 O3 Na2 90.34(8) . 3_766 ?
P1 O3 Na1 80.55(8) . 2_756 ?
Na1 O3 Na1 82.66(6) . 2_756 ?
Na2 O3 Na1 93.40(7) 3_766 2_756 ?
P1 O4 Na2 151.76(12) . . ?
P1 O4 Na2 91.12(9) . 3_766 ?
Na2 O4 Na2 86.69(7) . 3_766 ?
C11 O5 Na2 109.98(19) . . ?
C11 O5 Na1 125.6(2) . 3_766 ?
Na2 O5 Na1 88.43(7) . 3_766 ?
C11 O5 H5O 109.5 . . ?
Na2 O5 H5O 131.2 . . ?
Na1 O5 H5O 91.2 3_766 . ?
Na2 O6 Na1 98.13(8) . 4_565 ?
Na2 O6 H6A 142.8(13) . . ?
Na1 O6 H6A 98.5(17) 4_565 . ?
Na2 O6 H6B 112.7(13) . . ?
Na1 O6 H6B 62.5(17) 4_565 . ?
H6A O6 H6B 104.45(15) . . ?
C7 N1 C8 128.1(2) . . ?
C7 N1 H1 115.9 . . ?
C8 N1 H1 115.9 . . ?
C6 C1 C7 118.2(3) . . ?
C6 C1 C2 120.8(3) . . ?
C7 C1 C2 121.0(3) . . ?
O1 C2 C3 122.0(3) . . ?
O1 C2 C1 121.7(2) . . ?
C3 C2 C1 116.3(3) . . ?
C4 C3 C2 121.6(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 121.7(3) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C1 120.9(3) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
N1 C7 C1 122.0(3) . . ?
N1 C7 H7 119.0 . . ?
C1 C7 H7 119.0 . . ?
N1 C8 C10 111.7(2) . . ?
N1 C8 C9 106.6(2) . . ?
C10 C8 C9 110.3(2) . . ?
N1 C8 P1 106.33(18) . . ?
C10 C8 P1 110.7(2) . . ?
C9 C8 P1 111.1(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5 C11 H11A 109.5 . . ?
O5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 P1 O2 Na1 146.11(15) . . . 1_565 ?
O4 P1 O2 Na1 19.1(2) . . . 1_565 ?
C8 P1 O2 Na1 -96.55(17) . . . 1_565 ?
O3 P1 O2 Na1 24.54(13) . . . 2_756 ?
O4 P1 O2 Na1 -102.49(11) . . . 2_756 ?
C8 P1 O2 Na1 141.88(11) . . . 2_756 ?
O2 P1 O3 Na1 -11.3(5) . . . . ?
O4 P1 O3 Na1 116.2(4) . . . . ?
C8 P1 O3 Na1 -127.4(4) . . . . ?
O2 P1 O3 Na2 -111.28(10) . . . 3_766 ?
O4 P1 O3 Na2 16.24(12) . . . 3_766 ?
C8 P1 O3 Na2 132.66(10) . . . 3_766 ?
O2 P1 O3 Na1 -18.27(10) . . . 2_756 ?
O4 P1 O3 Na1 109.25(9) . . . 2_756 ?
C8 P1 O3 Na1 -134.33(9) . . . 2_756 ?
O3 P1 O4 Na2 69.1(3) . . . . ?
O2 P1 O4 Na2 -163.3(2) . . . . ?
C8 P1 O4 Na2 -48.2(3) . . . . ?
O3 P1 O4 Na2 -16.04(12) . . . 3_766 ?
O2 P1 O4 Na2 111.65(10) . . . 3_766 ?
C8 P1 O4 Na2 -133.25(10) . . . 3_766 ?
C6 C1 C2 O1 178.2(3) . . . . ?
C7 C1 C2 O1 -1.3(4) . . . . ?
C6 C1 C2 C3 -2.4(4) . . . . ?
C7 C1 C2 C3 178.1(3) . . . . ?
O1 C2 C3 C4 -179.0(3) . . . . ?
C1 C2 C3 C4 1.6(4) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C3 C4 C5 C6 -0.9(5) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
C7 C1 C6 C5 -178.8(3) . . . . ?
C2 C1 C6 C5 1.7(4) . . . . ?
C8 N1 C7 C1 -179.6(3) . . . . ?
C6 C1 C7 N1 -178.4(3) . . . . ?
C2 C1 C7 N1 1.1(4) . . . . ?
C7 N1 C8 C10 -1.2(4) . . . . ?
C7 N1 C8 C9 -121.8(3) . . . . ?
C7 N1 C8 P1 119.6(3) . . . . ?
O3 P1 C8 N1 54.3(2) . . . . ?
O2 P1 C8 N1 -66.39(19) . . . . ?
O4 P1 C8 N1 173.95(16) . . . . ?
O3 P1 C8 C10 175.80(18) . . . . ?
O2 P1 C8 C10 55.1(2) . . . . ?
O4 P1 C8 C10 -64.5(2) . . . . ?
O3 P1 C8 C9 -61.3(2) . . . . ?
O2 P1 C8 C9 178.06(19) . . . . ?
O4 P1 C8 C9 58.4(2) . . . . ?

_refine_diff_density_max         1.164
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.094

####################################################################### 
# 
# 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_Doroshenko_ID65_Co
_database_code_depnum_ccdc_archive 'CCDC 1559518'
_audit_update_record             
;
2017-06-30 deposited with the CCDC.
2018-04-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT413_Doroshenko_ID65_Co  
;
PROBLEM: Short Inter XH3 .. XHn     H4_2   ..  H1C_18  ..       1.80 Ang.
RESPONSE: This is a contact concerning disordered solvent
;
_vrf_PLAT415_Doroshenko_ID65_Co  
;
PROBLEM: Short Inter D-H..H-X       H3_2   ..  H1_14   ..       2.01 Ang.
RESPONSE: This is a contact concerning disordered solvent
;
# Added during the CSD deposition process: Friday 30 June 2017 12:16 PM
# end Validation Reply Form


_audit_creation_method           
;
by MiB
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H110 Co7 N6 O34 P6'
_chemical_formula_weight         2177.96

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   13.79630(10)
_cell_length_b                   12.39810(10)
_cell_length_c                   26.5916(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.8390(10)
_cell_angle_gamma                90
_cell_volume                     4538.23(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    21289
_cell_measurement_theta_min      2.0450
_cell_measurement_theta_max      29.7920

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_F_000             2246
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.438
_shelx_estimated_absorpt_T_min   0.932
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95432
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_source                   'Rotating Anode MicroMax-007HF DW 1.2 kW'

_diffrn_standards_number         0
_diffrn_standards_interval_count infinity
_diffrn_standards_decay_%        0(infinity)

_diffrn_measurement_device_type  'AFC11 (Right): Eulerian 3 circle'
_diffrn_measurement_method       'Profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28772
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.211
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8625
_reflns_number_gt                8297
_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       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0112P)²+17.4800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8625
_refine_ls_number_parameters     656
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.1043
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_restrained_S_all      1.231
_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 0.5000 0.5000 0.5000 0.01812(15) Uani 1 2 d S . P . .
Co2 Co 0.61558(4) 0.51886(4) 0.62325(2) 0.02440(12) Uani 1 1 d . . . . .
Co3 Co 0.60458(4) 0.24525(4) 0.52302(2) 0.02439(12) Uani 1 1 d . . . . .
Co4 Co 0.70401(4) 0.47661(4) 0.41253(2) 0.02468(13) Uani 1 1 d . . . . .
P1_1 P 0.72510(7) 0.45014(8) 0.53307(4) 0.0216(2) Uani 1 1 d . . . . .
O1_1 O 0.6359(2) 0.5452(2) 0.70450(11) 0.0350(7) Uani 1 1 d . . . . .
H1_1 H 0.5889 0.5694 0.7195 0.053 Uiso 1 1 calc R U . . .
O2_1 O 0.62673(18) 0.4975(2) 0.54629(9) 0.0212(5) Uani 1 1 d . . . . .
O3_1 O 0.75900(19) 0.4869(2) 0.48324(10) 0.0261(6) Uani 1 1 d . . . . .
O4_1 O 0.72461(19) 0.3282(2) 0.53991(10) 0.0250(6) Uani 1 1 d . . . . .
N1_1 N 0.7627(2) 0.4886(3) 0.63042(12) 0.0273(7) Uani 1 1 d . . . . .
C1_1 C 0.6821(3) 0.4663(3) 0.73338(15) 0.0350(10) Uani 1 1 d . . . . .
C2_1 C 0.6469(4) 0.4357(4) 0.77905(18) 0.0468(12) Uani 1 1 d . . . . .
H2_1 H 0.5885 0.4661 0.7898 0.056 Uiso 1 1 calc R U . . .
C3_1 C 0.6987(5) 0.3595(4) 0.80905(19) 0.0559(15) Uani 1 1 d . . . . .
H3_1 H 0.6747 0.3379 0.8402 0.067 Uiso 1 1 calc R U . . .
C4_1 C 0.7835(5) 0.3155(4) 0.79415(19) 0.0573(16) Uani 1 1 d . . . . .
H4_1 H 0.8188 0.2651 0.8151 0.069 Uiso 1 1 calc R U . . .
C5_1 C 0.8173(4) 0.3455(4) 0.74819(18) 0.0476(13) Uani 1 1 d . . . . .
H5_1 H 0.8761 0.3150 0.7380 0.057 Uiso 1 1 calc R U . . .
C6_1 C 0.7668(3) 0.4197(4) 0.71641(16) 0.0371(10) Uani 1 1 d . . . . .
C7_1 C 0.8071(3) 0.4422(3) 0.66820(16) 0.0345(10) Uani 1 1 d . . . . .
H7_1 H 0.8722 0.4204 0.6645 0.041 Uiso 1 1 calc R U . . .
C8_1 C 0.8112(3) 0.5064(3) 0.58260(15) 0.0265(8) Uani 1 1 d . . . . .
C9_1 C 0.8175(3) 0.6294(3) 0.57550(17) 0.0328(9) Uani 1 1 d . . . . .
H9A_1 H 0.8604 0.6603 0.6026 0.049 Uiso 1 1 calc R U . . .
H9B_1 H 0.7526 0.6610 0.5764 0.049 Uiso 1 1 calc R U . . .
H9C_1 H 0.8437 0.6452 0.5429 0.049 Uiso 1 1 calc R U . . .
C10_1 C 0.9108(3) 0.4544(4) 0.57964(18) 0.0369(10) Uani 1 1 d . . . . .
H10A_1 H 0.9552 0.4824 0.6069 0.055 Uiso 1 1 calc R U . . .
H10B_1 H 0.9363 0.4714 0.5470 0.055 Uiso 1 1 calc R U . . .
H10C_1 H 0.9049 0.3761 0.5831 0.055 Uiso 1 1 calc R U . . .
P1_2 P 0.46680(7) 0.69015(8) 0.58205(4) 0.0235(2) Uani 1 1 d . . . . .
O1_2 O 0.3287(2) 0.8813(2) 0.43337(12) 0.0331(7) Uani 1 1 d . . . . .
H1_2 H 0.3183 0.8716 0.4022 0.050 Uiso 1 1 calc R U . . .
O2_2 O 0.47190(18) 0.6531(2) 0.52706(10) 0.0226(5) Uani 1 1 d . . . . .
O3_2 O 0.5548(2) 0.6603(2) 0.61678(10) 0.0308(6) Uani 1 1 d . . . . .
O4_2 O 0.3716(2) 0.6575(2) 0.60280(12) 0.0346(7) Uani 1 1 d . . . . .
N1_2 N 0.3929(2) 0.8620(2) 0.53538(12) 0.0239(7) Uani 1 1 d . . . . .
C1_2 C 0.2529(3) 0.9387(3) 0.45136(18) 0.0352(10) Uani 1 1 d . . . . .
C2_2 C 0.1782(3) 0.9774(4) 0.4201(2) 0.0442(12) Uani 1 1 d . . . . .
H2_2 H 0.1775 0.9595 0.3854 0.053 Uiso 1 1 calc R U . . .
C3_2 C 0.1060(4) 1.0388(5) 0.4353(2) 0.0569(14) Uani 1 1 d . . . . .
H3_2 H 0.0557 1.0631 0.4118 0.068 Uiso 1 1 calc R U . . .
C4_2 C 0.1060(4) 1.0664(5) 0.4855(2) 0.0544(14) Uani 1 1 d . . . . .
H4_2 H 0.0563 1.1115 0.4969 0.065 Uiso 1 1 calc R U . . .
C5_2 C 0.1777(4) 1.0287(4) 0.5187(2) 0.0444(11) Uani 1 1 d . . . . .
H5_2 H 0.1764 1.0467 0.5534 0.053 Uiso 1 1 calc R U . . .
C6_2 C 0.2530(3) 0.9640(3) 0.50291(17) 0.0345(10) Uani 1 1 d . . . . .
C7_2 C 0.3273(3) 0.9310(3) 0.54188(17) 0.0346(10) Uani 1 1 d . . . . .
H7_2 H 0.3261 0.9635 0.5742 0.041 Uiso 1 1 calc R U . . .
C8_2 C 0.4676(3) 0.8385(3) 0.57682(16) 0.0278(9) Uani 1 1 d . . . . .
C9_2 C 0.5658(3) 0.8743(3) 0.55787(19) 0.0375(10) Uani 1 1 d . . . . .
H9A_2 H 0.5653 0.9525 0.5526 0.056 Uiso 1 1 calc R U . . .
H9B_2 H 0.5763 0.8378 0.5260 0.056 Uiso 1 1 calc R U . . .
H9C_2 H 0.6183 0.8553 0.5830 0.056 Uiso 1 1 calc R U . . .
C10_2 C 0.4504(4) 0.8909(4) 0.62725(17) 0.0418(11) Uani 1 1 d . . . . .
H10A_2 H 0.4535 0.9695 0.6239 0.063 Uiso 1 1 calc R U . . .
H10B_2 H 0.5004 0.8667 0.6527 0.063 Uiso 1 1 calc R U . . .
H10C_2 H 0.3862 0.8701 0.6376 0.063 Uiso 1 1 calc R U . . .
P1_3 P 0.46393(7) 0.34953(8) 0.59792(4) 0.0225(2) Uani 1 1 d . . . . .
O1_3 O 0.1826(2) 0.5915(2) 0.61769(12) 0.0372(7) Uani 1 1 d . . . . .
O2_3 O 0.42774(18) 0.4400(2) 0.56240(9) 0.0213(5) Uani 1 1 d . . . . .
O3_3 O 0.5362(2) 0.3917(2) 0.63988(10) 0.0315(6) Uani 1 1 d . . . . .
O4_3 O 0.50632(19) 0.2517(2) 0.57267(10) 0.0273(6) Uani 1 1 d . . . . .
N1_3 N 0.2918(2) 0.3942(3) 0.63548(12) 0.0257(7) Uani 1 1 d . . . . .
C1_3 C 0.1375(3) 0.5619(3) 0.65683(15) 0.0274(8) Uani 1 1 d . . . . .
C2_3 C 0.0629(3) 0.6280(4) 0.67409(17) 0.0342(9) Uani 1 1 d . . . . .
H2_3 H 0.0476 0.6937 0.6570 0.041 Uiso 1 1 calc R U . . .
C3_3 C 0.0121(3) 0.6000(4) 0.71483(16) 0.0376(10) Uani 1 1 d . . . . .
H3_3 H -0.0372 0.6465 0.7255 0.045 Uiso 1 1 calc R U . . .
C4_3 C 0.0323(3) 0.5036(4) 0.74064(17) 0.0420(11) Uani 1 1 d . . . . .
H4_3 H -0.0029 0.4840 0.7688 0.050 Uiso 1 1 calc R U . . .
C5_3 C 0.1042(3) 0.4376(4) 0.72451(17) 0.0374(10) Uani 1 1 d . . . . .
H5_3 H 0.1176 0.3716 0.7418 0.045 Uiso 1 1 calc R U . . .
C6_3 C 0.1585(3) 0.4642(3) 0.68347(15) 0.0284(9) Uani 1 1 d . . . . .
C7_3 C 0.2316(3) 0.3868(3) 0.67039(15) 0.0281(8) Uani 1 1 d . . . . .
H7_3 H 0.2357 0.3227 0.6900 0.034 Uiso 1 1 calc R U . . .
C8_3 C 0.3542(3) 0.2993(3) 0.62576(16) 0.0289(9) Uani 1 1 d . . . . .
C9_3 C 0.3824(4) 0.2305(4) 0.6722(2) 0.0476(13) Uani 1 1 d . . . . .
H9A_3 H 0.3246 0.1938 0.6833 0.071 Uiso 1 1 calc R U . . .
H9B_3 H 0.4099 0.2768 0.6994 0.071 Uiso 1 1 calc R U . . .
H9C_3 H 0.4307 0.1767 0.6637 0.071 Uiso 1 1 calc R U . . .
C10_3 C 0.2967(3) 0.2319(4) 0.5853(2) 0.0441(12) Uani 1 1 d . . . . .
H10A_3 H 0.2374 0.2042 0.5990 0.066 Uiso 1 1 calc R U . . .
H10B_3 H 0.3368 0.1714 0.5752 0.066 Uiso 1 1 calc R U . . .
H10C_3 H 0.2794 0.2773 0.5558 0.066 Uiso 1 1 calc R U . . .
O1_10 O 0.112(3) 0.9284(18) 0.6437(11) 0.063(6) Uani 0.42(5) 1 d D U P A 1
H1_10 H 0.1160 0.8794 0.6222 0.094 Uiso 0.42(5) 1 calc R U P A 1
C1_10 C 0.187(3) 0.914(4) 0.6842(15) 0.068(6) Uani 0.42(5) 1 d D U P A 1
H1A_10 H 0.2243 0.8487 0.6779 0.103 Uiso 0.42(5) 1 calc R U P A 1
H1B_10 H 0.1568 0.9070 0.7164 0.103 Uiso 0.42(5) 1 calc R U P A 1
H1C_10 H 0.2304 0.9766 0.6855 0.103 Uiso 0.42(5) 1 calc R U P A 1
O1_11 O 0.1521(18) 0.9475(14) 0.6364(4) 0.056(4) Uani 0.58(5) 1 d D U P A 2
H1_11 H 0.1409 0.9020 0.6133 0.083 Uiso 0.58(5) 1 calc R U P A 2
C1_11 C 0.179(3) 0.892(3) 0.6833(10) 0.070(5) Uani 0.58(5) 1 d D U P A 2
H1A_11 H 0.2083 0.8221 0.6760 0.106 Uiso 0.58(5) 1 calc R U P A 2
H1B_11 H 0.1212 0.8805 0.7020 0.106 Uiso 0.58(5) 1 calc R U P A 2
H1C_11 H 0.2262 0.9357 0.7036 0.106 Uiso 0.58(5) 1 calc R U P A 2
O1_12 O 0.3142(3) 0.7823(3) 0.35085(12) 0.0455(8) Uani 1 1 d D U . . .
H1_12 H 0.3581 0.7373 0.3587 0.068 Uiso 1 1 calc R U . . .
C1_12 C 0.3408(4) 0.8441(5) 0.3086(2) 0.0573(14) Uani 1 1 d D U . . .
H1A_12 H 0.3472 0.7962 0.2797 0.086 Uiso 1 1 calc R U . . .
H1B_12 H 0.4030 0.8804 0.3170 0.086 Uiso 1 1 calc R U . . .
H1C_12 H 0.2906 0.8982 0.3001 0.086 Uiso 1 1 calc R U . . .
O1_13 O 0.4249(15) 0.6377(11) 0.8430(4) 0.072(4) Uani 0.45(2) 1 d D U P B 1
H1_13 H 0.4036 0.5820 0.8565 0.107 Uiso 0.45(2) 1 calc R U P B 1
C1_13 C 0.492(3) 0.693(3) 0.8789(15) 0.088(7) Uani 0.45(2) 1 d D U P B 1
H1A_13 H 0.4674 0.7652 0.8857 0.133 Uiso 0.45(2) 1 calc R U P B 1
H1B_13 H 0.5559 0.6992 0.8648 0.133 Uiso 0.45(2) 1 calc R U P B 1
H1C_13 H 0.4990 0.6518 0.9104 0.133 Uiso 0.45(2) 1 calc R U P B 1
O1_14 O 0.4838(12) 0.5970(12) 0.8444(4) 0.087(4) Uani 0.55(2) 1 d D U P B 2
H1_14 H 0.4911 0.5421 0.8627 0.131 Uiso 0.55(2) 1 calc R U P B 2
C1_14 C 0.4784(14) 0.6930(19) 0.8761(9) 0.055(4) Uani 0.55(2) 1 d D U P B 2
H1A_14 H 0.4190 0.6903 0.8943 0.082 Uiso 0.55(2) 1 calc R U P B 2
H1B_14 H 0.4775 0.7578 0.8550 0.082 Uiso 0.55(2) 1 calc R U P B 2
H1C_14 H 0.5351 0.6952 0.9004 0.082 Uiso 0.55(2) 1 calc R U P B 2
O1_15 O 0.4917(4) 0.6384(4) 0.7462(2) 0.0538(16) Uani 0.790(12) 1 d D U P C 1
H1_15 H 0.4862 0.6480 0.7771 0.081 Uiso 0.790(12) 1 calc R U P C 1
C1_15 C 0.3956(7) 0.6251(9) 0.7205(3) 0.066(3) Uani 0.790(12) 1 d D U P C 1
H1A_15 H 0.3465 0.6236 0.7455 0.099 Uiso 0.790(12) 1 calc R U P C 1
H1B_15 H 0.3934 0.5572 0.7016 0.099 Uiso 0.790(12) 1 calc R U P C 1
H1C_15 H 0.3824 0.6855 0.6973 0.099 Uiso 0.790(12) 1 calc R U P C 1
O1_16 O 0.4687(17) 0.644(2) 0.7122(10) 0.069(6) Uani 0.210(12) 1 d D U P C 2
H1_16 H 0.4512 0.6615 0.6826 0.103 Uiso 0.210(12) 1 calc R U P C 2
C1_16 C 0.388(3) 0.591(4) 0.7352(15) 0.074(8) Uani 0.210(12) 1 d D U P C 2
H1A_16 H 0.4038 0.5829 0.7715 0.111 Uiso 0.210(12) 1 calc R U P C 2
H1B_16 H 0.3776 0.5192 0.7200 0.111 Uiso 0.210(12) 1 calc R U P C 2
H1C_16 H 0.3293 0.6342 0.7294 0.111 Uiso 0.210(12) 1 calc R U P C 2
O1_17 O 0.1619(12) 0.7849(8) 0.5783(4) 0.068(3) Uani 0.69(3) 1 d D U P D 1
H1_17 H 0.1822 0.7301 0.5943 0.102 Uiso 0.69(3) 1 calc R U P D 1
C1_17 C 0.0976(10) 0.7519(11) 0.5357(5) 0.047(2) Uani 0.69(3) 1 d D U P D 1
H1A_17 H 0.1156 0.6794 0.5249 0.071 Uiso 0.69(3) 1 calc R U P D 1
H1B_17 H 0.1034 0.8027 0.5078 0.071 Uiso 0.69(3) 1 calc R U P D 1
H1C_17 H 0.0304 0.7513 0.5455 0.071 Uiso 0.69(3) 1 calc R U P D 1
O1_18 O 0.111(2) 0.7760(15) 0.5736(7) 0.050(5) Uani 0.31(3) 1 d D U P D 2
H1_18 H 0.0591 0.7846 0.5881 0.075 Uiso 0.31(3) 1 calc R U P D 2
C1_18 C 0.088(3) 0.759(3) 0.5201(9) 0.056(6) Uani 0.31(3) 1 d D U P D 2
H1A_18 H 0.0392 0.7020 0.5154 0.084 Uiso 0.31(3) 1 calc R U P D 2
H1B_18 H 0.1469 0.7383 0.5040 0.084 Uiso 0.31(3) 1 calc R U P D 2
H1C_18 H 0.0621 0.8262 0.5049 0.084 Uiso 0.31(3) 1 calc R U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2_1 2.070(2) 3_666 ?
Co1 O2_1 2.070(2) . ?
Co1 O2_2 2.076(2) . ?
Co1 O2_2 2.076(2) 3_666 ?
Co1 O2_3 2.127(2) . ?
Co1 O2_3 2.127(2) 3_666 ?
Co2 O3_2 1.946(3) . ?
Co2 O3_3 1.987(3) . ?
Co2 N1_1 2.060(3) . ?
Co2 O2_1 2.079(3) . ?
Co3 O4_3 1.956(3) . ?
Co3 O4_1 1.975(3) . ?
Co3 N1_2 2.047(3) 3_666 ?
Co3 O2_2 2.071(3) 3_666 ?
Co3 O1_2 2.124(3) 3_666 ?
Co4 O3_1 1.984(3) . ?
Co4 O4_2 1.991(3) 3_666 ?
Co4 O1_3 1.993(3) 3_666 ?
Co4 N1_3 2.052(3) 3_666 ?
Co4 O2_3 2.232(3) 3_666 ?
P1_1 O3_1 1.505(3) . ?
P1_1 O4_1 1.523(3) . ?
P1_1 O2_1 1.541(3) . ?
P1_1 C8_1 1.850(4) . ?
O1_1 C1_1 1.373(5) . ?
O1_1 H1_1 0.8400 . ?
N1_1 C7_1 1.278(5) . ?
N1_1 C8_1 1.492(5) . ?
C1_1 C2_1 1.391(7) . ?
C1_1 C6_1 1.405(7) . ?
C2_1 C3_1 1.401(7) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.374(8) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.387(8) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.403(6) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.458(7) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C10_1 1.525(6) . ?
C8_1 C9_1 1.540(5) . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
P1_2 O4_2 1.513(3) . ?
P1_2 O3_2 1.521(3) . ?
P1_2 O2_2 1.539(3) . ?
P1_2 C8_2 1.844(4) . ?
O1_2 C1_2 1.377(5) . ?
O1_2 H1_2 0.8400 . ?
O2_2 Co3 2.071(3) 3_666 ?
O4_2 Co4 1.991(3) 3_666 ?
N1_2 C7_2 1.265(5) . ?
N1_2 C8_2 1.486(5) . ?
N1_2 Co3 2.046(3) 3_666 ?
C1_2 C2_2 1.367(6) . ?
C1_2 C6_2 1.406(6) . ?
C2_2 C3_2 1.337(7) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.379(8) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.364(7) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.400(6) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.466(6) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C10_2 1.523(6) . ?
C8_2 C9_2 1.543(6) . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
P1_3 O4_3 1.522(3) . ?
P1_3 O2_3 1.528(3) . ?
P1_3 O3_3 1.537(3) . ?
P1_3 C8_3 1.838(4) . ?
O1_3 C1_3 1.300(5) . ?
O1_3 Co4 1.993(3) 3_666 ?
O2_3 Co4 2.232(3) 3_666 ?
N1_3 C7_3 1.289(5) . ?
N1_3 C8_3 1.490(5) . ?
N1_3 Co4 2.052(3) 3_666 ?
C1_3 C2_3 1.415(6) . ?
C1_3 C6_3 1.424(6) . ?
C2_3 C3_3 1.374(6) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.397(7) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.376(6) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.403(6) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.451(6) . ?
C7_3 H7_3 0.9500 . ?
C8_3 C9_3 1.529(6) . ?
C8_3 C10_3 1.540(6) . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C10_3 H10A_3 0.9800 . ?
C10_3 H10B_3 0.9800 . ?
C10_3 H10C_3 0.9800 . ?
O1_10 C1_10 1.456(15) . ?
O1_10 H1_10 0.8400 . ?
C1_10 H1A_10 0.9800 . ?
C1_10 H1B_10 0.9800 . ?
C1_10 H1C_10 0.9800 . ?
O1_11 C1_11 1.453(14) . ?
O1_11 H1_11 0.8400 . ?
C1_11 H1A_11 0.9800 . ?
C1_11 H1B_11 0.9800 . ?
C1_11 H1C_11 0.9800 . ?
O1_12 C1_12 1.429(6) . ?
O1_12 H1_12 0.8400 . ?
C1_12 H1A_12 0.9800 . ?
C1_12 H1B_12 0.9800 . ?
C1_12 H1C_12 0.9800 . ?
O1_13 C1_13 1.458(15) . ?
O1_13 H1_13 0.8400 . ?
C1_13 H1A_13 0.9800 . ?
C1_13 H1B_13 0.9800 . ?
C1_13 H1C_13 0.9800 . ?
O1_14 C1_14 1.465(14) . ?
O1_14 H1_14 0.8400 . ?
C1_14 H1A_14 0.9800 . ?
C1_14 H1B_14 0.9800 . ?
C1_14 H1C_14 0.9800 . ?
O1_15 C1_15 1.459(9) . ?
O1_15 H1_15 0.8400 . ?
C1_15 H1A_15 0.9800 . ?
C1_15 H1B_15 0.9800 . ?
C1_15 H1C_15 0.9800 . ?
O1_16 C1_16 1.457(15) . ?
O1_16 H1_16 0.8400 . ?
C1_16 H1A_16 0.9800 . ?
C1_16 H1B_16 0.9800 . ?
C1_16 H1C_16 0.9800 . ?
O1_17 C1_17 1.451(10) . ?
O1_17 H1_17 0.8400 . ?
C1_17 H1A_17 0.9800 . ?
C1_17 H1B_17 0.9800 . ?
C1_17 H1C_17 0.9800 . ?
O1_18 C1_18 1.449(14) . ?
O1_18 H1_18 0.8400 . ?
C1_18 H1A_18 0.9800 . ?
C1_18 H1B_18 0.9800 . ?
C1_18 H1C_18 0.9800 . ?

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
O2_1 Co1 O2_1 180.0 3_666 . ?
O2_1 Co1 O2_2 91.30(10) 3_666 . ?
O2_1 Co1 O2_2 88.70(10) . . ?
O2_1 Co1 O2_2 88.70(10) 3_666 3_666 ?
O2_1 Co1 O2_2 91.30(10) . 3_666 ?
O2_2 Co1 O2_2 180.0 . 3_666 ?
O2_1 Co1 O2_3 92.74(10) 3_666 . ?
O2_1 Co1 O2_3 87.27(10) . . ?
O2_2 Co1 O2_3 86.64(10) . . ?
O2_2 Co1 O2_3 93.36(10) 3_666 . ?
O2_1 Co1 O2_3 87.26(10) 3_666 3_666 ?
O2_1 Co1 O2_3 92.74(10) . 3_666 ?
O2_2 Co1 O2_3 93.36(10) . 3_666 ?
O2_2 Co1 O2_3 86.63(10) 3_666 3_666 ?
O2_3 Co1 O2_3 180.00(8) . 3_666 ?
O3_2 Co2 O3_3 119.63(13) . . ?
O3_2 Co2 N1_1 126.02(13) . . ?
O3_3 Co2 N1_1 112.90(13) . . ?
O3_2 Co2 O2_1 95.01(11) . . ?
O3_3 Co2 O2_1 101.33(11) . . ?
N1_1 Co2 O2_1 86.02(12) . . ?
O4_3 Co3 O4_1 115.68(12) . . ?
O4_3 Co3 N1_2 125.91(12) . 3_666 ?
O4_1 Co3 N1_2 117.02(12) . 3_666 ?
O4_3 Co3 O2_2 93.60(11) . 3_666 ?
O4_1 Co3 O2_2 102.28(10) . 3_666 ?
N1_2 Co3 O2_2 86.64(11) 3_666 3_666 ?
O4_3 Co3 O1_2 87.51(11) . 3_666 ?
O4_1 Co3 O1_2 86.22(11) . 3_666 ?
N1_2 Co3 O1_2 84.58(12) 3_666 3_666 ?
O2_2 Co3 O1_2 169.89(11) 3_666 3_666 ?
O3_1 Co4 O4_2 114.19(12) . 3_666 ?
O3_1 Co4 O1_3 98.56(12) . 3_666 ?
O4_2 Co4 O1_3 88.74(13) 3_666 3_666 ?
O3_1 Co4 N1_3 120.96(12) . 3_666 ?
O4_2 Co4 N1_3 124.14(13) 3_666 3_666 ?
O1_3 Co4 N1_3 91.38(13) 3_666 3_666 ?
O3_1 Co4 O2_3 87.39(10) . 3_666 ?
O4_2 Co4 O2_3 91.29(11) 3_666 3_666 ?
O1_3 Co4 O2_3 173.47(11) 3_666 3_666 ?
N1_3 Co4 O2_3 83.21(11) 3_666 3_666 ?
O3_1 P1_1 O4_1 114.20(16) . . ?
O3_1 P1_1 O2_1 114.56(15) . . ?
O4_1 P1_1 O2_1 109.90(15) . . ?
O3_1 P1_1 C8_1 106.87(17) . . ?
O4_1 P1_1 C8_1 107.28(17) . . ?
O2_1 P1_1 C8_1 103.12(16) . . ?
C1_1 O1_1 H1_1 109.5 . . ?
P1_1 O2_1 Co1 126.28(15) . . ?
P1_1 O2_1 Co2 113.41(14) . . ?
Co1 O2_1 Co2 117.92(12) . . ?
P1_1 O3_1 Co4 133.88(16) . . ?
P1_1 O4_1 Co3 120.00(15) . . ?
C7_1 N1_1 C8_1 121.2(4) . . ?
C7_1 N1_1 Co2 124.9(3) . . ?
C8_1 N1_1 Co2 112.9(2) . . ?
O1_1 C1_1 C2_1 120.5(4) . . ?
O1_1 C1_1 C6_1 118.6(4) . . ?
C2_1 C1_1 C6_1 121.0(4) . . ?
C1_1 C2_1 C3_1 119.2(5) . . ?
C1_1 C2_1 H2_1 120.4 . . ?
C3_1 C2_1 H2_1 120.4 . . ?
C4_1 C3_1 C2_1 121.0(5) . . ?
C4_1 C3_1 H3_1 119.5 . . ?
C2_1 C3_1 H3_1 119.5 . . ?
C3_1 C4_1 C5_1 119.4(5) . . ?
C3_1 C4_1 H4_1 120.3 . . ?
C5_1 C4_1 H4_1 120.3 . . ?
C4_1 C5_1 C6_1 121.6(5) . . ?
C4_1 C5_1 H5_1 119.2 . . ?
C6_1 C5_1 H5_1 119.2 . . ?
C5_1 C6_1 C1_1 117.8(5) . . ?
C5_1 C6_1 C7_1 116.8(5) . . ?
C1_1 C6_1 C7_1 125.3(4) . . ?
N1_1 C7_1 C6_1 125.9(4) . . ?
N1_1 C7_1 H7_1 117.0 . . ?
C6_1 C7_1 H7_1 117.0 . . ?
N1_1 C8_1 C10_1 116.0(3) . . ?
N1_1 C8_1 C9_1 106.5(3) . . ?
C10_1 C8_1 C9_1 110.7(3) . . ?
N1_1 C8_1 P1_1 104.3(2) . . ?
C10_1 C8_1 P1_1 110.0(3) . . ?
C9_1 C8_1 P1_1 109.0(3) . . ?
C8_1 C9_1 H9A_1 109.5 . . ?
C8_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C8_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C8_1 C10_1 H10A_1 109.5 . . ?
C8_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C8_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
O4_2 P1_2 O3_2 113.01(18) . . ?
O4_2 P1_2 O2_2 111.27(16) . . ?
O3_2 P1_2 O2_2 114.76(15) . . ?
O4_2 P1_2 C8_2 107.66(18) . . ?
O3_2 P1_2 C8_2 106.25(17) . . ?
O2_2 P1_2 C8_2 103.01(17) . . ?
C1_2 O1_2 H1_2 109.5 . . ?
P1_2 O2_2 Co3 112.07(14) . 3_666 ?
P1_2 O2_2 Co1 128.60(15) . . ?
Co3 O2_2 Co1 115.64(12) 3_666 . ?
P1_2 O3_2 Co2 126.46(16) . . ?
P1_2 O4_2 Co4 127.16(17) . 3_666 ?
C7_2 N1_2 C8_2 119.9(3) . . ?
C7_2 N1_2 Co3 126.3(3) . 3_666 ?
C8_2 N1_2 Co3 112.9(2) . 3_666 ?
C2_2 C1_2 O1_2 122.0(4) . . ?
C2_2 C1_2 C6_2 117.7(4) . . ?
O1_2 C1_2 C6_2 120.2(4) . . ?
C3_2 C2_2 C1_2 124.3(5) . . ?
C3_2 C2_2 H2_2 117.8 . . ?
C1_2 C2_2 H2_2 117.8 . . ?
C2_2 C3_2 C4_2 118.8(5) . . ?
C2_2 C3_2 H3_2 120.6 . . ?
C4_2 C3_2 H3_2 120.6 . . ?
C5_2 C4_2 C3_2 119.7(5) . . ?
C5_2 C4_2 H4_2 120.2 . . ?
C3_2 C4_2 H4_2 120.2 . . ?
C4_2 C5_2 C6_2 121.5(5) . . ?
C4_2 C5_2 H5_2 119.2 . . ?
C6_2 C5_2 H5_2 119.2 . . ?
C5_2 C6_2 C1_2 117.9(4) . . ?
C5_2 C6_2 C7_2 116.5(4) . . ?
C1_2 C6_2 C7_2 125.6(4) . . ?
N1_2 C7_2 C6_2 124.4(4) . . ?
N1_2 C7_2 H7_2 117.8 . . ?
C6_2 C7_2 H7_2 117.8 . . ?
N1_2 C8_2 C10_2 115.3(3) . . ?
N1_2 C8_2 C9_2 106.4(3) . . ?
C10_2 C8_2 C9_2 110.9(4) . . ?
N1_2 C8_2 P1_2 104.2(2) . . ?
C10_2 C8_2 P1_2 110.9(3) . . ?
C9_2 C8_2 P1_2 108.7(3) . . ?
C8_2 C9_2 H9A_2 109.5 . . ?
C8_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C8_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C8_2 C10_2 H10A_2 109.5 . . ?
C8_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
C8_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
O4_3 P1_3 O2_3 115.54(15) . . ?
O4_3 P1_3 O3_3 109.96(17) . . ?
O2_3 P1_3 O3_3 111.63(15) . . ?
O4_3 P1_3 C8_3 105.02(17) . . ?
O2_3 P1_3 C8_3 104.69(17) . . ?
O3_3 P1_3 C8_3 109.54(18) . . ?
C1_3 O1_3 Co4 129.3(3) . 3_666 ?
P1_3 O2_3 Co1 126.03(15) . . ?
P1_3 O2_3 Co4 113.22(14) . 3_666 ?
Co1 O2_3 Co4 120.31(11) . 3_666 ?
P1_3 O3_3 Co2 116.64(15) . . ?
P1_3 O4_3 Co3 129.41(16) . . ?
C7_3 N1_3 C8_3 118.4(3) . . ?
C7_3 N1_3 Co4 123.4(3) . 3_666 ?
C8_3 N1_3 Co4 117.9(2) . 3_666 ?
O1_3 C1_3 C2_3 119.6(4) . . ?
O1_3 C1_3 C6_3 123.1(4) . . ?
C2_3 C1_3 C6_3 117.3(4) . . ?
C3_3 C2_3 C1_3 122.0(4) . . ?
C3_3 C2_3 H2_3 119.0 . . ?
C1_3 C2_3 H2_3 119.0 . . ?
C2_3 C3_3 C4_3 120.5(4) . . ?
C2_3 C3_3 H3_3 119.7 . . ?
C4_3 C3_3 H3_3 119.7 . . ?
C5_3 C4_3 C3_3 118.7(4) . . ?
C5_3 C4_3 H4_3 120.7 . . ?
C3_3 C4_3 H4_3 120.7 . . ?
C4_3 C5_3 C6_3 122.4(4) . . ?
C4_3 C5_3 H5_3 118.8 . . ?
C6_3 C5_3 H5_3 118.8 . . ?
C5_3 C6_3 C1_3 119.1(4) . . ?
C5_3 C6_3 C7_3 116.6(4) . . ?
C1_3 C6_3 C7_3 124.4(4) . . ?
N1_3 C7_3 C6_3 128.1(4) . . ?
N1_3 C7_3 H7_3 115.9 . . ?
C6_3 C7_3 H7_3 115.9 . . ?
N1_3 C8_3 C9_3 114.8(3) . . ?
N1_3 C8_3 C10_3 105.8(3) . . ?
C9_3 C8_3 C10_3 110.7(4) . . ?
N1_3 C8_3 P1_3 107.7(3) . . ?
C9_3 C8_3 P1_3 110.0(3) . . ?
C10_3 C8_3 P1_3 107.5(3) . . ?
C8_3 C9_3 H9A_3 109.5 . . ?
C8_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C8_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C8_3 C10_3 H10A_3 109.5 . . ?
C8_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
C8_3 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?
C1_10 O1_10 H1_10 109.5 . . ?
O1_10 C1_10 H1A_10 109.5 . . ?
O1_10 C1_10 H1B_10 109.5 . . ?
H1A_10 C1_10 H1B_10 109.5 . . ?
O1_10 C1_10 H1C_10 109.5 . . ?
H1A_10 C1_10 H1C_10 109.5 . . ?
H1B_10 C1_10 H1C_10 109.5 . . ?
C1_11 O1_11 H1_11 109.5 . . ?
O1_11 C1_11 H1A_11 109.5 . . ?
O1_11 C1_11 H1B_11 109.5 . . ?
H1A_11 C1_11 H1B_11 109.5 . . ?
O1_11 C1_11 H1C_11 109.5 . . ?
H1A_11 C1_11 H1C_11 109.5 . . ?
H1B_11 C1_11 H1C_11 109.5 . . ?
C1_12 O1_12 H1_12 109.5 . . ?
O1_12 C1_12 H1A_12 109.5 . . ?
O1_12 C1_12 H1B_12 109.5 . . ?
H1A_12 C1_12 H1B_12 109.5 . . ?
O1_12 C1_12 H1C_12 109.5 . . ?
H1A_12 C1_12 H1C_12 109.5 . . ?
H1B_12 C1_12 H1C_12 109.5 . . ?
C1_13 O1_13 H1_13 109.5 . . ?
O1_13 C1_13 H1A_13 109.5 . . ?
O1_13 C1_13 H1B_13 109.5 . . ?
H1A_13 C1_13 H1B_13 109.5 . . ?
O1_13 C1_13 H1C_13 109.5 . . ?
H1A_13 C1_13 H1C_13 109.5 . . ?
H1B_13 C1_13 H1C_13 109.5 . . ?
C1_14 O1_14 H1_14 109.5 . . ?
O1_14 C1_14 H1A_14 109.5 . . ?
O1_14 C1_14 H1B_14 109.5 . . ?
H1A_14 C1_14 H1B_14 109.5 . . ?
O1_14 C1_14 H1C_14 109.5 . . ?
H1A_14 C1_14 H1C_14 109.5 . . ?
H1B_14 C1_14 H1C_14 109.5 . . ?
C1_15 O1_15 H1_15 109.5 . . ?
O1_15 C1_15 H1A_15 109.5 . . ?
O1_15 C1_15 H1B_15 109.5 . . ?
H1A_15 C1_15 H1B_15 109.5 . . ?
O1_15 C1_15 H1C_15 109.5 . . ?
H1A_15 C1_15 H1C_15 109.5 . . ?
H1B_15 C1_15 H1C_15 109.5 . . ?
C1_16 O1_16 H1_16 109.5 . . ?
O1_16 C1_16 H1A_16 109.5 . . ?
O1_16 C1_16 H1B_16 109.5 . . ?
H1A_16 C1_16 H1B_16 109.5 . . ?
O1_16 C1_16 H1C_16 109.5 . . ?
H1A_16 C1_16 H1C_16 109.5 . . ?
H1B_16 C1_16 H1C_16 109.5 . . ?
C1_17 O1_17 H1_17 109.5 . . ?
O1_17 C1_17 H1A_17 109.5 . . ?
O1_17 C1_17 H1B_17 109.5 . . ?
H1A_17 C1_17 H1B_17 109.5 . . ?
O1_17 C1_17 H1C_17 109.5 . . ?
H1A_17 C1_17 H1C_17 109.5 . . ?
H1B_17 C1_17 H1C_17 109.5 . . ?
C1_18 O1_18 H1_18 109.5 . . ?
O1_18 C1_18 H1A_18 109.5 . . ?
O1_18 C1_18 H1B_18 109.5 . . ?
H1A_18 C1_18 H1B_18 109.5 . . ?
O1_18 C1_18 H1C_18 109.5 . . ?
H1A_18 C1_18 H1C_18 109.5 . . ?
H1B_18 C1_18 H1C_18 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3_1 P1_1 O2_1 Co1 49.7(2) . . . . ?
O4_1 P1_1 O2_1 Co1 -80.4(2) . . . . ?
C8_1 P1_1 O2_1 Co1 165.45(18) . . . . ?
O3_1 P1_1 O2_1 Co2 -148.37(15) . . . . ?
O4_1 P1_1 O2_1 Co2 81.48(17) . . . . ?
C8_1 P1_1 O2_1 Co2 -32.64(19) . . . . ?
O4_1 P1_1 O3_1 Co4 68.6(3) . . . . ?
O2_1 P1_1 O3_1 Co4 -59.4(3) . . . . ?
C8_1 P1_1 O3_1 Co4 -172.9(2) . . . . ?
O3_1 P1_1 O4_1 Co3 -94.2(2) . . . . ?
O2_1 P1_1 O4_1 Co3 36.1(2) . . . . ?
C8_1 P1_1 O4_1 Co3 147.58(18) . . . . ?
O1_1 C1_1 C2_1 C3_1 -176.4(4) . . . . ?
C6_1 C1_1 C2_1 C3_1 1.9(7) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.5(8) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.4(8) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.0(8) . . . . ?
C4_1 C5_1 C6_1 C1_1 2.3(7) . . . . ?
C4_1 C5_1 C6_1 C7_1 -177.8(5) . . . . ?
O1_1 C1_1 C6_1 C5_1 175.1(4) . . . . ?
C2_1 C1_1 C6_1 C5_1 -3.2(7) . . . . ?
O1_1 C1_1 C6_1 C7_1 -4.8(6) . . . . ?
C2_1 C1_1 C6_1 C7_1 176.9(4) . . . . ?
C8_1 N1_1 C7_1 C6_1 -179.4(4) . . . . ?
Co2 N1_1 C7_1 C6_1 -11.7(6) . . . . ?
C5_1 C6_1 C7_1 N1_1 164.6(4) . . . . ?
C1_1 C6_1 C7_1 N1_1 -15.5(7) . . . . ?
C7_1 N1_1 C8_1 C10_1 7.1(5) . . . . ?
Co2 N1_1 C8_1 C10_1 -162.0(3) . . . . ?
C7_1 N1_1 C8_1 C9_1 -116.6(4) . . . . ?
Co2 N1_1 C8_1 C9_1 74.4(3) . . . . ?
C7_1 N1_1 C8_1 P1_1 128.2(3) . . . . ?
Co2 N1_1 C8_1 P1_1 -40.8(3) . . . . ?
O3_1 P1_1 C8_1 N1_1 167.9(2) . . . . ?
O4_1 P1_1 C8_1 N1_1 -69.2(3) . . . . ?
O2_1 P1_1 C8_1 N1_1 46.8(3) . . . . ?
O3_1 P1_1 C8_1 C10_1 -67.0(3) . . . . ?
O4_1 P1_1 C8_1 C10_1 55.9(3) . . . . ?
O2_1 P1_1 C8_1 C10_1 171.9(3) . . . . ?
O3_1 P1_1 C8_1 C9_1 54.5(3) . . . . ?
O4_1 P1_1 C8_1 C9_1 177.3(3) . . . . ?
O2_1 P1_1 C8_1 C9_1 -66.6(3) . . . . ?
O4_2 P1_2 O2_2 Co3 79.56(19) . . . 3_666 ?
O3_2 P1_2 O2_2 Co3 -150.55(15) . . . 3_666 ?
C8_2 P1_2 O2_2 Co3 -35.53(19) . . . 3_666 ?
O4_2 P1_2 O2_2 Co1 -77.5(2) . . . . ?
O3_2 P1_2 O2_2 Co1 52.4(2) . . . . ?
C8_2 P1_2 O2_2 Co1 167.38(19) . . . . ?
O4_2 P1_2 O3_2 Co2 80.2(2) . . . . ?
O2_2 P1_2 O3_2 Co2 -48.8(3) . . . . ?
C8_2 P1_2 O3_2 Co2 -162.0(2) . . . . ?
O3_2 P1_2 O4_2 Co4 -95.6(2) . . . 3_666 ?
O2_2 P1_2 O4_2 Co4 35.3(3) . . . 3_666 ?
C8_2 P1_2 O4_2 Co4 147.4(2) . . . 3_666 ?
O1_2 C1_2 C2_2 C3_2 -175.9(5) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.9(8) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.4(9) . . . . ?
C2_2 C3_2 C4_2 C5_2 -1.6(9) . . . . ?
C3_2 C4_2 C5_2 C6_2 1.4(9) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.0(7) . . . . ?
C4_2 C5_2 C6_2 C7_2 178.3(5) . . . . ?
C2_2 C1_2 C6_2 C5_2 -1.1(7) . . . . ?
O1_2 C1_2 C6_2 C5_2 175.8(4) . . . . ?
C2_2 C1_2 C6_2 C7_2 -179.2(4) . . . . ?
O1_2 C1_2 C6_2 C7_2 -2.3(7) . . . . ?
C8_2 N1_2 C7_2 C6_2 177.0(4) . . . . ?
Co3 N1_2 C7_2 C6_2 -15.2(6) 3_666 . . . ?
C5_2 C6_2 C7_2 N1_2 170.6(4) . . . . ?
C1_2 C6_2 C7_2 N1_2 -11.2(7) . . . . ?
C7_2 N1_2 C8_2 C10_2 7.6(5) . . . . ?
Co3 N1_2 C8_2 C10_2 -161.7(3) 3_666 . . . ?
C7_2 N1_2 C8_2 C9_2 -115.8(4) . . . . ?
Co3 N1_2 C8_2 C9_2 74.9(3) 3_666 . . . ?
C7_2 N1_2 C8_2 P1_2 129.4(3) . . . . ?
Co3 N1_2 C8_2 P1_2 -39.9(3) 3_666 . . . ?
O4_2 P1_2 C8_2 N1_2 -69.3(3) . . . . ?
O3_2 P1_2 C8_2 N1_2 169.4(2) . . . . ?
O2_2 P1_2 C8_2 N1_2 48.4(3) . . . . ?
O4_2 P1_2 C8_2 C10_2 55.4(3) . . . . ?
O3_2 P1_2 C8_2 C10_2 -65.9(3) . . . . ?
O2_2 P1_2 C8_2 C10_2 173.1(3) . . . . ?
O4_2 P1_2 C8_2 C9_2 177.6(3) . . . . ?
O3_2 P1_2 C8_2 C9_2 56.3(3) . . . . ?
O2_2 P1_2 C8_2 C9_2 -64.7(3) . . . . ?
O4_3 P1_3 O2_3 Co1 -43.1(2) . . . . ?
O3_3 P1_3 O2_3 Co1 83.6(2) . . . . ?
C8_3 P1_3 O2_3 Co1 -158.03(19) . . . . ?
O4_3 P1_3 O2_3 Co4 144.60(14) . . . 3_666 ?
O3_3 P1_3 O2_3 Co4 -88.79(18) . . . 3_666 ?
C8_3 P1_3 O2_3 Co4 29.6(2) . . . 3_666 ?
O4_3 P1_3 O3_3 Co2 100.1(2) . . . . ?
O2_3 P1_3 O3_3 Co2 -29.5(2) . . . . ?
C8_3 P1_3 O3_3 Co2 -144.99(18) . . . . ?
O2_3 P1_3 O4_3 Co3 50.0(3) . . . . ?
O3_3 P1_3 O4_3 Co3 -77.5(2) . . . . ?
C8_3 P1_3 O4_3 Co3 164.8(2) . . . . ?
Co4 O1_3 C1_3 C2_3 174.9(3) 3_666 . . . ?
Co4 O1_3 C1_3 C6_3 -6.0(6) 3_666 . . . ?
O1_3 C1_3 C2_3 C3_3 179.1(4) . . . . ?
C6_3 C1_3 C2_3 C3_3 0.0(6) . . . . ?
C1_3 C2_3 C3_3 C4_3 -0.5(7) . . . . ?
C2_3 C3_3 C4_3 C5_3 0.1(7) . . . . ?
C3_3 C4_3 C5_3 C6_3 0.7(7) . . . . ?
C4_3 C5_3 C6_3 C1_3 -1.2(7) . . . . ?
C4_3 C5_3 C6_3 C7_3 -179.6(4) . . . . ?
O1_3 C1_3 C6_3 C5_3 -178.3(4) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.8(6) . . . . ?
O1_3 C1_3 C6_3 C7_3 0.0(6) . . . . ?
C2_3 C1_3 C6_3 C7_3 179.2(4) . . . . ?
C8_3 N1_3 C7_3 C6_3 -174.1(4) . . . . ?
Co4 N1_3 C7_3 C6_3 -0.9(6) 3_666 . . . ?
C5_3 C6_3 C7_3 N1_3 -178.0(4) . . . . ?
C1_3 C6_3 C7_3 N1_3 3.6(7) . . . . ?
C7_3 N1_3 C8_3 C9_3 -31.7(5) . . . . ?
Co4 N1_3 C8_3 C9_3 154.7(3) 3_666 . . . ?
C7_3 N1_3 C8_3 C10_3 90.6(4) . . . . ?
Co4 N1_3 C8_3 C10_3 -82.9(3) 3_666 . . . ?
C7_3 N1_3 C8_3 P1_3 -154.6(3) . . . . ?
Co4 N1_3 C8_3 P1_3 31.8(3) 3_666 . . . ?
O4_3 P1_3 C8_3 N1_3 -161.0(3) . . . . ?
O2_3 P1_3 C8_3 N1_3 -38.9(3) . . . . ?
O3_3 P1_3 C8_3 N1_3 80.9(3) . . . . ?
O4_3 P1_3 C8_3 C9_3 73.2(3) . . . . ?
O2_3 P1_3 C8_3 C9_3 -164.6(3) . . . . ?
O3_3 P1_3 C8_3 C9_3 -44.8(4) . . . . ?
O4_3 P1_3 C8_3 C10_3 -47.4(3) . . . . ?
O2_3 P1_3 C8_3 C10_3 74.8(3) . . . . ?
O3_3 P1_3 C8_3 C10_3 -165.4(3) . . . . ?

_refine_diff_density_max         1.134
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_Doroshenko_20150807_Co
_database_code_depnum_ccdc_archive 'CCDC 1559517'
_audit_update_record             
;
2018-04-13 deposited with the CCDC.
2018-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H114 Co7 N6 Na4 O36 P6'
_chemical_formula_weight         2329.98

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'
Na Na 0.0362 0.0249 '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                   12.1158(2)
_cell_length_b                   14.6175(4)
_cell_length_c                   15.4567(4)
_cell_angle_alpha                64.600(3)
_cell_angle_beta                 83.962(2)
_cell_angle_gamma                82.937(2)
_cell_volume                     2449.84(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    19768
_cell_measurement_theta_min      2.1790
_cell_measurement_theta_max      29.7680

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_F_000             1199
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.354
_shelx_estimated_absorpt_T_min   0.854
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89451
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode MicroMax-007HF DW 1.2 kW'
_diffrn_measurement_device_type  'AFC11 (Right): Eulerian 3 circle'
_diffrn_measurement_method       'Profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24683
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_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         2.173
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9262
_reflns_number_gt                8742
_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       
;
Rigaku CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
MSCServDetCCD = {5.7.3.4}
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0390P)²+1.9881P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9262
_refine_ls_number_parameters     610
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0712
_refine_ls_wR_factor_gt          0.0699
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.500000 0.500000 0.500000 0.01220(8) Uani 1 2 d S . P . .
Co2 Co 0.33126(2) 0.64213(2) 0.62734(2) 0.01544(6) Uani 1 1 d . . . . .
Co3 Co 0.39109(2) 0.75148(2) 0.30637(2) 0.01651(7) Uani 1 1 d . . . . .
Co4 Co 0.29191(2) 0.42768(2) 0.38345(2) 0.01545(6) Uani 1 1 d . . . . .
Na1 Na 0.47330(7) 0.76817(7) 0.69010(6) 0.03174(19) Uani 1 1 d . . . . .
Na2 Na 0.77936(7) 0.38735(6) 0.80062(6) 0.03245(19) Uani 1 1 d . . . . .
P1_1 P 0.24439(4) 0.59539(4) 0.46983(3) 0.01551(10) Uani 1 1 d . . . . .
O1_1 O 0.29533(11) 0.71546(11) 0.71757(10) 0.0234(3) Uani 1 1 d . . . . .
O2_1 O 0.34710(10) 0.57008(9) 0.52848(9) 0.0158(2) Uani 1 1 d . . . . .
O3_1 O 0.21572(10) 0.51372(11) 0.44286(10) 0.0222(3) Uani 1 1 d . . . . .
O4_1 O 0.25021(10) 0.69819(10) 0.38210(9) 0.0203(3) Uani 1 1 d . . . . .
N1_1 N 0.16797(12) 0.67231(12) 0.59414(11) 0.0169(3) Uani 1 1 d . . . . .
C1_1 C 0.21767(16) 0.79245(15) 0.70193(14) 0.0226(4) Uani 1 1 d . . . . .
C2_1 C 0.22470(18) 0.86035(17) 0.74377(16) 0.0302(5) Uani 1 1 d . . . . .
H2_1 H 0.283996 0.848632 0.783899 0.036 Uiso 1 1 calc R U . . .
C3_1 C 0.1483(2) 0.94303(17) 0.72826(17) 0.0343(5) Uani 1 1 d . . . . .
H3_1 H 0.156019 0.987223 0.757416 0.041 Uiso 1 1 calc R U . . .
C4_1 C 0.0600(2) 0.96247(17) 0.67027(18) 0.0361(5) Uani 1 1 d . . . . .
H4_1 H 0.008366 1.020477 0.658064 0.043 Uiso 1 1 calc R U . . .
C5_1 C 0.04907(18) 0.89537(17) 0.63090(17) 0.0321(5) Uani 1 1 d . . . . .
H5_1 H -0.012115 0.907119 0.592637 0.039 Uiso 1 1 calc R U . . .
C6_1 C 0.12580(16) 0.81013(15) 0.64568(14) 0.0232(4) Uani 1 1 d . . . . .
C7_1 C 0.10227(16) 0.74461(15) 0.60212(14) 0.0235(4) Uani 1 1 d . . . . .
H7_1 H 0.031011 0.756464 0.576976 0.028 Uiso 1 1 calc R U . . .
C8_1 C 0.12889(15) 0.60820(14) 0.55219(13) 0.0186(4) Uani 1 1 d . . . . .
C9_1 C 0.11550(17) 0.50307(15) 0.63569(14) 0.0242(4) Uani 1 1 d . . . . .
H9A_1 H 0.055522 0.508960 0.681249 0.036 Uiso 1 1 calc R U . . .
H9B_1 H 0.185350 0.477456 0.668298 0.036 Uiso 1 1 calc R U . . .
H9C_1 H 0.097095 0.455849 0.610677 0.036 Uiso 1 1 calc R U . . .
C10_1 C 0.02109(15) 0.64998(17) 0.49997(15) 0.0249(4) Uani 1 1 d . . . . .
H10A_1 H -0.040803 0.649986 0.546212 0.037 Uiso 1 1 calc R U . . .
H10B_1 H 0.006336 0.607152 0.468796 0.037 Uiso 1 1 calc R U . . .
H10C_1 H 0.028558 0.719599 0.451406 0.037 Uiso 1 1 calc R U . . .
P1_2 P 0.50419(4) 0.44174(3) 0.72326(3) 0.01442(10) Uani 1 1 d . . . . .
O1_2 O 0.68269(12) 0.10659(10) 0.75828(10) 0.0258(3) Uani 1 1 d . . . . .
O2_2 O 0.51829(10) 0.40537(9) 0.64366(8) 0.0150(2) Uani 1 1 d . . . . .
O3_2 O 0.40560(10) 0.51669(10) 0.72101(9) 0.0186(3) Uani 1 1 d . . . . .
O4_2 O 0.61366(10) 0.47942(10) 0.73299(9) 0.0179(3) Uani 1 1 d . . . . .
N1_2 N 0.56909(13) 0.24817(12) 0.82642(11) 0.0201(3) Uani 1 1 d . . . . .
C1_2 C 0.72233(19) 0.06257(16) 0.84360(16) 0.0299(5) Uani 1 1 d . . . . .
C2_2 C 0.7977(2) -0.0255(2) 0.8674(2) 0.0472(7) Uani 1 1 d . . . . .
H2_2 H 0.819795 -0.051182 0.820598 0.057 Uiso 1 1 calc R U . . .
C3_2 C 0.8398(3) -0.0751(2) 0.9573(2) 0.0638(10) Uani 1 1 d . . . . .
H3_2 H 0.890165 -0.134058 0.971099 0.077 Uiso 1 1 calc R U . . .
C4_2 C 0.8098(3) -0.0403(2) 1.0278(2) 0.0658(10) Uani 1 1 d . . . . .
H4_2 H 0.839024 -0.074837 1.089440 0.079 Uiso 1 1 calc R U . . .
C5_2 C 0.7371(3) 0.0451(2) 1.00663(19) 0.0518(8) Uani 1 1 d . . . . .
H5_2 H 0.716123 0.069456 1.054505 0.062 Uiso 1 1 calc R U . . .
C6_2 C 0.6925(2) 0.09783(17) 0.91554(16) 0.0324(5) Uani 1 1 d . . . . .
C7_2 C 0.61381(18) 0.18421(16) 0.90403(15) 0.0280(4) Uani 1 1 d . . . . .
H7_2 H 0.592601 0.195090 0.960058 0.034 Uiso 1 1 calc R U . . .
C8_2 C 0.48079(16) 0.32602(14) 0.83219(13) 0.0194(4) Uani 1 1 d . . . . .
C9_2 C 0.36906(17) 0.28913(16) 0.82704(15) 0.0278(4) Uani 1 1 d . . . . .
H9A_2 H 0.357156 0.225218 0.883346 0.042 Uiso 1 1 calc R U . . .
H9B_2 H 0.370510 0.278157 0.768659 0.042 Uiso 1 1 calc R U . . .
H9C_2 H 0.308382 0.340537 0.825819 0.042 Uiso 1 1 calc R U . . .
C10_2 C 0.47960(19) 0.34683(16) 0.92105(14) 0.0269(4) Uani 1 1 d . . . . .
H10A_2 H 0.451662 0.289196 0.977314 0.040 Uiso 1 1 calc R U . . .
H10B_2 H 0.430984 0.408593 0.912117 0.040 Uiso 1 1 calc R U . . .
H10C_2 H 0.555384 0.356066 0.930728 0.040 Uiso 1 1 calc R U . . .
P1_3 P 0.53278(4) 0.72475(3) 0.48369(3) 0.01450(10) Uani 1 1 d . . . . .
O1_3 O 0.82608(11) 0.54767(10) 0.70920(9) 0.0207(3) Uani 1 1 d . . . . .
O2_3 O 0.57793(10) 0.61330(9) 0.51647(9) 0.0153(2) Uani 1 1 d . . . . .
O3_3 O 0.44954(10) 0.73784(10) 0.56044(9) 0.0184(3) Uani 1 1 d . . . . .
O4_3 O 0.48996(11) 0.77678(10) 0.38433(9) 0.0191(3) Uani 1 1 d . . . . .
N1_3 N 0.70877(12) 0.72564(12) 0.57111(11) 0.0170(3) Uani 1 1 d . . . . .
C1_3 C 0.84730(15) 0.61014(15) 0.74436(14) 0.0215(4) Uani 1 1 d . . . . .
C2_3 C 0.91235(17) 0.57345(17) 0.82515(16) 0.0289(4) Uani 1 1 d . . . . .
H2_3 H 0.942808 0.504635 0.850637 0.035 Uiso 1 1 calc R U . . .
C3_3 C 0.9328(2) 0.63449(19) 0.86791(17) 0.0357(5) Uani 1 1 d . . . . .
H3_3 H 0.975632 0.606887 0.922945 0.043 Uiso 1 1 calc R U . . .
C4_3 C 0.8917(2) 0.73610(19) 0.83161(19) 0.0389(6) Uani 1 1 d . . . . .
H4_3 H 0.904996 0.777801 0.861932 0.047 Uiso 1 1 calc R U . . .
C5_3 C 0.83133(18) 0.77518(17) 0.75114(17) 0.0311(5) Uani 1 1 d . . . . .
H5_3 H 0.803913 0.844838 0.725673 0.037 Uiso 1 1 calc R U . . .
C6_3 C 0.80890(16) 0.71499(15) 0.70522(14) 0.0226(4) Uani 1 1 d . . . . .
C7_3 C 0.74790(15) 0.76690(15) 0.61902(14) 0.0212(4) Uani 1 1 d . . . . .
H7_3 H 0.735426 0.838741 0.595334 0.025 Uiso 1 1 calc R U . . .
C8_3 C 0.65544(15) 0.78997(14) 0.47909(13) 0.0181(4) Uani 1 1 d . . . . .
C9_3 C 0.62226(17) 0.90059(15) 0.46097(15) 0.0250(4) Uani 1 1 d . . . . .
H9A_3 H 0.689467 0.936151 0.449756 0.038 Uiso 1 1 calc R U . . .
H9B_3 H 0.578352 0.903110 0.517010 0.038 Uiso 1 1 calc R U . . .
H9C_3 H 0.577662 0.933522 0.404496 0.038 Uiso 1 1 calc R U . . .
C10_3 C 0.73806(16) 0.78440(16) 0.39866(14) 0.0244(4) Uani 1 1 d . . . . .
H10A_3 H 0.805111 0.816676 0.396731 0.037 Uiso 1 1 calc R U . . .
H10B_3 H 0.703409 0.819895 0.336989 0.037 Uiso 1 1 calc R U . . .
H10C_3 H 0.758386 0.713087 0.410930 0.037 Uiso 1 1 calc R U . . .
O1_4 O 0.52732(14) 0.89226(13) 0.72194(11) 0.0351(4) Uani 1 1 d . . . . .
H1_4 H 0.576612 0.930045 0.687691 0.042 Uiso 1 1 calc R U . . .
C1_4 C 0.5108(3) 0.8995(3) 0.8099(2) 0.0731(11) Uani 1 1 d . . . . .
H1A_4 H 0.480056 0.968436 0.799263 0.110 Uiso 1 1 calc R U . . .
H1B_4 H 0.582177 0.884448 0.839905 0.110 Uiso 1 1 calc R U . . .
H1C_4 H 0.458704 0.850558 0.852214 0.110 Uiso 1 1 calc R U . . .
O1_5 O 0.56387(14) 0.63074(12) 0.79502(12) 0.0358(4) Uani 1 1 d . . . . .
H1_5 H 0.568763 0.581568 0.779887 0.043 Uiso 1 1 calc R U . . .
C1_5 C 0.6053(2) 0.5980(2) 0.88613(17) 0.0418(6) Uani 1 1 d . . . . .
H1A_5 H 0.664945 0.543472 0.895474 0.063 Uiso 1 1 calc R U . . .
H1B_5 H 0.545075 0.572674 0.935589 0.063 Uiso 1 1 calc R U . . .
H1C_5 H 0.634775 0.655130 0.890833 0.063 Uiso 1 1 calc R U . . .
O1_6 O 0.71845(19) 0.41073(16) 1.09139(13) 0.0541(5) Uani 1 1 d . . . . .
H1_6 H 0.705165 0.366055 1.146957 0.065 Uiso 1 1 calc R U . . .
C1_6 C 0.7846(2) 0.4814(3) 1.0960(2) 0.0566(8) Uani 1 1 d . . . . .
H1A_6 H 0.796773 0.535540 1.031626 0.085 Uiso 1 1 calc R U . . .
H1B_6 H 0.856577 0.446844 1.121132 0.085 Uiso 1 1 calc R U . . .
H1C_6 H 0.746479 0.510900 1.138486 0.085 Uiso 1 1 calc R U . . .
O1_7 O 0.69735(15) 0.00557(12) 0.65277(11) 0.0364(4) Uani 1 1 d . . . . .
H1_7 H 0.687551 0.037896 0.687046 0.044 Uiso 1 1 calc R U . . .
C1_7 C 0.7459(2) 0.06670(17) 0.56267(16) 0.0350(5) Uani 1 1 d . . . . .
H1A_7 H 0.794830 0.111186 0.570033 0.053 Uiso 1 1 calc R U . . .
H1B_7 H 0.687156 0.108213 0.519853 0.053 Uiso 1 1 calc R U . . .
H1C_7 H 0.789420 0.023358 0.535270 0.053 Uiso 1 1 calc R U . . .
O1_8 O 0.87825(14) 0.26896(14) 0.76147(12) 0.0408(4) Uani 1 1 d . . . . .
H1_8 H 0.847127 0.271967 0.714144 0.049 Uiso 1 1 calc R U . . .
C1_8 C 0.9722(3) 0.1971(3) 0.7802(2) 0.0619(9) Uani 1 1 d . . . . .
H1A_8 H 0.956702 0.140688 0.766181 0.093 Uiso 1 1 calc R U . . .
H1B_8 H 0.988604 0.171004 0.847788 0.093 Uiso 1 1 calc R U . . .
H1C_8 H 1.036543 0.229621 0.739488 0.093 Uiso 1 1 calc R U . . .
O1_9 O 0.78698(15) 0.32923(15) 0.96389(13) 0.0444(4) Uani 1 1 d . . . . .
H1_9 H 0.759926 0.353396 1.002777 0.053 Uiso 1 1 calc R U . . .
C1_9 C 0.8849(2) 0.2655(2) 0.9997(2) 0.0486(7) Uani 1 1 d . . . . .
H1A_9 H 0.881627 0.239744 1.069770 0.073 Uiso 1 1 calc R U . . .
H1B_9 H 0.950147 0.304351 0.972264 0.073 Uiso 1 1 calc R U . . .
H1C_9 H 0.890794 0.208187 0.981939 0.073 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2_2 2.0703(12) 2_666 ?
Co1 O2_2 2.0703(12) . ?
Co1 O2_1 2.1033(12) 2_666 ?
Co1 O2_1 2.1033(12) . ?
Co1 O2_3 2.1204(12) 2_666 ?
Co1 O2_3 2.1204(12) . ?
Co2 O3_2 1.9647(13) . ?
Co2 O3_3 2.0051(13) . ?
Co2 N1_1 2.0438(15) . ?
Co2 O1_1 2.0792(13) . ?
Co2 O2_1 2.1795(12) . ?
Co3 O4_3 1.9542(13) . ?
Co3 O4_1 2.0037(13) . ?
Co3 O1_2 2.0138(14) 2_666 ?
Co3 N1_2 2.0564(16) 2_666 ?
Co3 O2_2 2.2580(12) 2_666 ?
Co4 O3_1 1.9504(13) . ?
Co4 O1_3 2.0211(13) 2_666 ?
Co4 N1_3 2.0419(15) 2_666 ?
Co4 O4_2 2.0602(13) 2_666 ?
Co4 O2_3 2.1737(12) 2_666 ?
Na1 O1_5 2.2152(19) . ?
Na1 O1_4 2.2553(18) . ?
Na1 O3_3 2.2827(15) . ?
Na1 O1_1 2.3149(16) . ?
Na2 O1_8 2.2433(19) . ?
Na2 O1_3 2.2640(16) . ?
Na2 O1_9 2.300(2) . ?
Na2 O4_2 2.3461(15) . ?
P1_1 O3_1 1.5096(13) . ?
P1_1 O2_1 1.5308(12) . ?
P1_1 O4_1 1.5362(14) . ?
P1_1 C8_1 1.8381(19) . ?
O1_1 C1_1 1.328(2) . ?
N1_1 C7_1 1.284(2) . ?
N1_1 C8_1 1.489(2) . ?
C1_1 C2_1 1.412(3) . ?
C1_1 C6_1 1.415(3) . ?
C2_1 C3_1 1.378(3) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.392(4) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.382(3) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.409(3) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.453(3) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C10_1 1.527(3) . ?
C8_1 C9_1 1.539(3) . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
P1_2 O3_2 1.5109(13) . ?
P1_2 O2_2 1.5232(12) . ?
P1_2 O4_2 1.5420(13) . ?
P1_2 C8_2 1.8305(19) . ?
O1_2 C1_2 1.309(3) . ?
N1_2 C7_2 1.287(3) . ?
N1_2 C8_2 1.488(2) . ?
C1_2 C6_2 1.412(3) . ?
C1_2 C2_2 1.415(3) . ?
C2_2 C3_2 1.382(4) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.387(4) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.371(4) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.412(3) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.443(3) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C10_2 1.527(3) . ?
C8_2 C9_2 1.539(3) . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
P1_3 O4_3 1.5081(13) . ?
P1_3 O2_3 1.5299(13) . ?
P1_3 O3_3 1.5352(13) . ?
P1_3 C8_3 1.8415(18) . ?
O1_3 C1_3 1.307(2) . ?
N1_3 C7_3 1.290(2) . ?
N1_3 C8_3 1.490(2) . ?
C1_3 C2_3 1.413(3) . ?
C1_3 C6_3 1.421(3) . ?
C2_3 C3_3 1.374(3) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.390(3) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.374(3) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.410(3) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.449(3) . ?
C7_3 H7_3 0.9500 . ?
C8_3 C9_3 1.526(3) . ?
C8_3 C10_3 1.536(3) . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C10_3 H10A_3 0.9800 . ?
C10_3 H10B_3 0.9800 . ?
C10_3 H10C_3 0.9800 . ?
O1_4 C1_4 1.401(3) . ?
O1_4 H1_4 0.8400 . ?
C1_4 H1A_4 0.9800 . ?
C1_4 H1B_4 0.9800 . ?
C1_4 H1C_4 0.9800 . ?
O1_5 C1_5 1.406(3) . ?
O1_5 H1_5 0.8400 . ?
C1_5 H1A_5 0.9800 . ?
C1_5 H1B_5 0.9800 . ?
C1_5 H1C_5 0.9800 . ?
O1_6 C1_6 1.412(4) . ?
O1_6 H1_6 0.8400 . ?
C1_6 H1A_6 0.9800 . ?
C1_6 H1B_6 0.9800 . ?
C1_6 H1C_6 0.9800 . ?
O1_7 C1_7 1.405(3) . ?
O1_7 H1_7 0.8400 . ?
C1_7 H1A_7 0.9800 . ?
C1_7 H1B_7 0.9800 . ?
C1_7 H1C_7 0.9800 . ?
O1_8 C1_8 1.414(3) . ?
O1_8 H1_8 0.8400 . ?
C1_8 H1A_8 0.9800 . ?
C1_8 H1B_8 0.9800 . ?
C1_8 H1C_8 0.9800 . ?
O1_9 C1_9 1.417(3) . ?
O1_9 H1_9 0.8400 . ?
C1_9 H1A_9 0.9800 . ?
C1_9 H1B_9 0.9800 . ?
C1_9 H1C_9 0.9800 . ?

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
O2_2 Co1 O2_2 180.0 2_666 . ?
O2_2 Co1 O2_1 92.83(5) 2_666 2_666 ?
O2_2 Co1 O2_1 87.17(5) . 2_666 ?
O2_2 Co1 O2_1 87.17(5) 2_666 . ?
O2_2 Co1 O2_1 92.83(5) . . ?
O2_1 Co1 O2_1 180.0 2_666 . ?
O2_2 Co1 O2_3 89.73(5) 2_666 2_666 ?
O2_2 Co1 O2_3 90.27(5) . 2_666 ?
O2_1 Co1 O2_3 87.17(5) 2_666 2_666 ?
O2_1 Co1 O2_3 92.83(5) . 2_666 ?
O2_2 Co1 O2_3 90.27(5) 2_666 . ?
O2_2 Co1 O2_3 89.73(5) . . ?
O2_1 Co1 O2_3 92.83(5) 2_666 . ?
O2_1 Co1 O2_3 87.17(5) . . ?
O2_3 Co1 O2_3 180.0 2_666 . ?
O3_2 Co2 O3_3 106.78(5) . . ?
O3_2 Co2 N1_1 128.71(6) . . ?
O3_3 Co2 N1_1 124.41(6) . . ?
O3_2 Co2 O1_1 96.84(5) . . ?
O3_3 Co2 O1_1 87.71(5) . . ?
N1_1 Co2 O1_1 88.72(6) . . ?
O3_2 Co2 O2_1 87.81(5) . . ?
O3_3 Co2 O2_1 96.20(5) . . ?
N1_1 Co2 O2_1 84.11(5) . . ?
O1_1 Co2 O2_1 172.82(5) . . ?
O4_3 Co3 O4_1 110.96(5) . . ?
O4_3 Co3 O1_2 98.30(5) . 2_666 ?
O4_1 Co3 O1_2 92.34(6) . 2_666 ?
O4_3 Co3 N1_2 126.52(6) . 2_666 ?
O4_1 Co3 N1_2 121.63(6) . 2_666 ?
O1_2 Co3 N1_2 89.08(6) 2_666 2_666 ?
O4_3 Co3 O2_2 86.31(5) . 2_666 ?
O4_1 Co3 O2_2 92.80(5) . 2_666 ?
O1_2 Co3 O2_2 171.38(5) 2_666 2_666 ?
N1_2 Co3 O2_2 82.33(5) 2_666 2_666 ?
O3_1 Co4 O1_3 96.32(5) . 2_666 ?
O3_1 Co4 N1_3 128.62(6) . 2_666 ?
O1_3 Co4 N1_3 90.38(6) 2_666 2_666 ?
O3_1 Co4 O4_2 106.32(6) . 2_666 ?
O1_3 Co4 O4_2 86.85(5) 2_666 2_666 ?
N1_3 Co4 O4_2 124.92(6) 2_666 2_666 ?
O3_1 Co4 O2_3 88.32(5) . 2_666 ?
O1_3 Co4 O2_3 174.52(5) 2_666 2_666 ?
N1_3 Co4 O2_3 84.44(5) 2_666 2_666 ?
O4_2 Co4 O2_3 94.65(5) 2_666 2_666 ?
O1_5 Na1 O1_4 102.00(7) . . ?
O1_5 Na1 O3_3 107.57(6) . . ?
O1_4 Na1 O3_3 138.98(7) . . ?
O1_5 Na1 O1_1 100.35(7) . . ?
O1_4 Na1 O1_1 125.85(7) . . ?
O3_3 Na1 O1_1 75.99(5) . . ?
O1_8 Na2 O1_3 114.07(7) . . ?
O1_8 Na2 O1_9 106.11(7) . . ?
O1_3 Na2 O1_9 116.81(7) . . ?
O1_8 Na2 O4_2 125.46(6) . . ?
O1_3 Na2 O4_2 74.95(5) . . ?
O1_9 Na2 O4_2 116.97(7) . . ?
O3_1 P1_1 O2_1 116.22(7) . . ?
O3_1 P1_1 O4_1 111.65(8) . . ?
O2_1 P1_1 O4_1 110.98(7) . . ?
O3_1 P1_1 C8_1 105.49(8) . . ?
O2_1 P1_1 C8_1 103.57(8) . . ?
O4_1 P1_1 C8_1 108.16(8) . . ?
C1_1 O1_1 Co2 123.63(12) . . ?
C1_1 O1_1 Na1 111.91(12) . . ?
Co2 O1_1 Na1 91.66(5) . . ?
P1_1 O2_1 Co1 124.74(7) . . ?
P1_1 O2_1 Co2 112.48(6) . . ?
Co1 O2_1 Co2 121.67(6) . . ?
P1_1 O3_1 Co4 137.48(8) . . ?
P1_1 O4_1 Co3 124.44(7) . . ?
C7_1 N1_1 C8_1 120.08(16) . . ?
C7_1 N1_1 Co2 124.46(13) . . ?
C8_1 N1_1 Co2 115.33(11) . . ?
O1_1 C1_1 C2_1 119.39(19) . . ?
O1_1 C1_1 C6_1 123.32(17) . . ?
C2_1 C1_1 C6_1 117.29(18) . . ?
C3_1 C2_1 C1_1 122.1(2) . . ?
C3_1 C2_1 H2_1 119.0 . . ?
C1_1 C2_1 H2_1 119.0 . . ?
C2_1 C3_1 C4_1 120.7(2) . . ?
C2_1 C3_1 H3_1 119.7 . . ?
C4_1 C3_1 H3_1 119.7 . . ?
C5_1 C4_1 C3_1 118.4(2) . . ?
C5_1 C4_1 H4_1 120.8 . . ?
C3_1 C4_1 H4_1 120.8 . . ?
C4_1 C5_1 C6_1 122.1(2) . . ?
C4_1 C5_1 H5_1 118.9 . . ?
C6_1 C5_1 H5_1 118.9 . . ?
C5_1 C6_1 C1_1 119.35(19) . . ?
C5_1 C6_1 C7_1 116.14(19) . . ?
C1_1 C6_1 C7_1 124.50(17) . . ?
N1_1 C7_1 C6_1 126.67(18) . . ?
N1_1 C7_1 H7_1 116.7 . . ?
C6_1 C7_1 H7_1 116.7 . . ?
N1_1 C8_1 C10_1 115.19(15) . . ?
N1_1 C8_1 C9_1 106.31(15) . . ?
C10_1 C8_1 C9_1 110.59(16) . . ?
N1_1 C8_1 P1_1 105.24(12) . . ?
C10_1 C8_1 P1_1 110.70(13) . . ?
C9_1 C8_1 P1_1 108.46(13) . . ?
C8_1 C9_1 H9A_1 109.5 . . ?
C8_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C8_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C8_1 C10_1 H10A_1 109.5 . . ?
C8_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C8_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
O3_2 P1_2 O2_2 117.40(7) . . ?
O3_2 P1_2 O4_2 111.39(7) . . ?
O2_2 P1_2 O4_2 110.45(7) . . ?
O3_2 P1_2 C8_2 105.88(8) . . ?
O2_2 P1_2 C8_2 103.73(8) . . ?
O4_2 P1_2 C8_2 107.11(8) . . ?
C1_2 O1_2 Co3 127.76(13) . 2_666 ?
P1_2 O2_2 Co1 124.09(7) . . ?
P1_2 O2_2 Co3 111.17(6) . 2_666 ?
Co1 O2_2 Co3 122.52(5) . 2_666 ?
P1_2 O3_2 Co2 138.46(8) . . ?
P1_2 O4_2 Co4 122.84(7) . 2_666 ?
P1_2 O4_2 Na2 130.16(8) . . ?
Co4 O4_2 Na2 88.49(5) 2_666 . ?
C7_2 N1_2 C8_2 118.63(16) . . ?
C7_2 N1_2 Co3 124.28(14) . 2_666 ?
C8_2 N1_2 Co3 117.07(11) . 2_666 ?
O1_2 C1_2 C6_2 123.17(19) . . ?
O1_2 C1_2 C2_2 119.8(2) . . ?
C6_2 C1_2 C2_2 117.1(2) . . ?
C3_2 C2_2 C1_2 121.4(2) . . ?
C3_2 C2_2 H2_2 119.3 . . ?
C1_2 C2_2 H2_2 119.3 . . ?
C2_2 C3_2 C4_2 121.3(2) . . ?
C2_2 C3_2 H3_2 119.4 . . ?
C4_2 C3_2 H3_2 119.4 . . ?
C5_2 C4_2 C3_2 118.6(2) . . ?
C5_2 C4_2 H4_2 120.7 . . ?
C3_2 C4_2 H4_2 120.7 . . ?
C4_2 C5_2 C6_2 121.7(2) . . ?
C4_2 C5_2 H5_2 119.1 . . ?
C6_2 C5_2 H5_2 119.1 . . ?
C5_2 C6_2 C1_2 120.0(2) . . ?
C5_2 C6_2 C7_2 116.0(2) . . ?
C1_2 C6_2 C7_2 123.97(19) . . ?
N1_2 C7_2 C6_2 127.33(19) . . ?
N1_2 C7_2 H7_2 116.3 . . ?
C6_2 C7_2 H7_2 116.3 . . ?
N1_2 C8_2 C10_2 115.25(15) . . ?
N1_2 C8_2 C9_2 106.37(15) . . ?
C10_2 C8_2 C9_2 110.60(16) . . ?
N1_2 C8_2 P1_2 105.40(12) . . ?
C10_2 C8_2 P1_2 110.39(13) . . ?
C9_2 C8_2 P1_2 108.48(13) . . ?
C8_2 C9_2 H9A_2 109.5 . . ?
C8_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C8_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C8_2 C10_2 H10A_2 109.5 . . ?
C8_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
C8_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
O4_3 P1_3 O2_3 116.33(7) . . ?
O4_3 P1_3 O3_3 112.89(7) . . ?
O2_3 P1_3 O3_3 110.44(7) . . ?
O4_3 P1_3 C8_3 105.58(8) . . ?
O2_3 P1_3 C8_3 103.92(8) . . ?
O3_3 P1_3 C8_3 106.68(8) . . ?
C1_3 O1_3 Co4 126.28(12) . 2_666 ?
C1_3 O1_3 Na2 123.71(12) . . ?
Co4 O1_3 Na2 91.77(5) 2_666 . ?
P1_3 O2_3 Co1 125.49(7) . . ?
P1_3 O2_3 Co4 111.67(6) . 2_666 ?
Co1 O2_3 Co4 120.97(6) . 2_666 ?
P1_3 O3_3 Co2 121.94(7) . . ?
P1_3 O3_3 Na1 131.84(8) . . ?
Co2 O3_3 Na1 94.57(6) . . ?
P1_3 O4_3 Co3 138.63(8) . . ?
C7_3 N1_3 C8_3 120.50(16) . . ?
C7_3 N1_3 Co4 123.73(13) . 2_666 ?
C8_3 N1_3 Co4 115.71(11) . 2_666 ?
O1_3 C1_3 C2_3 119.38(18) . . ?
O1_3 C1_3 C6_3 123.48(17) . . ?
C2_3 C1_3 C6_3 117.14(18) . . ?
C3_3 C2_3 C1_3 121.9(2) . . ?
C3_3 C2_3 H2_3 119.1 . . ?
C1_3 C2_3 H2_3 119.1 . . ?
C2_3 C3_3 C4_3 120.8(2) . . ?
C2_3 C3_3 H3_3 119.6 . . ?
C4_3 C3_3 H3_3 119.6 . . ?
C5_3 C4_3 C3_3 118.8(2) . . ?
C5_3 C4_3 H4_3 120.6 . . ?
C3_3 C4_3 H4_3 120.6 . . ?
C4_3 C5_3 C6_3 121.9(2) . . ?
C4_3 C5_3 H5_3 119.0 . . ?
C6_3 C5_3 H5_3 119.0 . . ?
C5_3 C6_3 C1_3 119.28(18) . . ?
C5_3 C6_3 C7_3 116.10(18) . . ?
C1_3 C6_3 C7_3 124.62(17) . . ?
N1_3 C7_3 C6_3 126.72(18) . . ?
N1_3 C7_3 H7_3 116.6 . . ?
C6_3 C7_3 H7_3 116.6 . . ?
N1_3 C8_3 C9_3 115.62(15) . . ?
N1_3 C8_3 C10_3 106.50(15) . . ?
C9_3 C8_3 C10_3 110.27(16) . . ?
N1_3 C8_3 P1_3 104.65(12) . . ?
C9_3 C8_3 P1_3 111.01(13) . . ?
C10_3 C8_3 P1_3 108.40(12) . . ?
C8_3 C9_3 H9A_3 109.5 . . ?
C8_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C8_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C8_3 C10_3 H10A_3 109.5 . . ?
C8_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
C8_3 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?
C1_4 O1_4 Na1 126.01(17) . . ?
C1_4 O1_4 H1_4 109.5 . . ?
Na1 O1_4 H1_4 122.2 . . ?
O1_4 C1_4 H1A_4 109.5 . . ?
O1_4 C1_4 H1B_4 109.5 . . ?
H1A_4 C1_4 H1B_4 109.5 . . ?
O1_4 C1_4 H1C_4 109.5 . . ?
H1A_4 C1_4 H1C_4 109.5 . . ?
H1B_4 C1_4 H1C_4 109.5 . . ?
C1_5 O1_5 Na1 137.86(15) . . ?
C1_5 O1_5 H1_5 109.5 . . ?
Na1 O1_5 H1_5 112.2 . . ?
O1_5 C1_5 H1A_5 109.5 . . ?
O1_5 C1_5 H1B_5 109.5 . . ?
H1A_5 C1_5 H1B_5 109.5 . . ?
O1_5 C1_5 H1C_5 109.5 . . ?
H1A_5 C1_5 H1C_5 109.5 . . ?
H1B_5 C1_5 H1C_5 109.5 . . ?
C1_6 O1_6 H1_6 109.5 . . ?
O1_6 C1_6 H1A_6 109.5 . . ?
O1_6 C1_6 H1B_6 109.5 . . ?
H1A_6 C1_6 H1B_6 109.5 . . ?
O1_6 C1_6 H1C_6 109.5 . . ?
H1A_6 C1_6 H1C_6 109.5 . . ?
H1B_6 C1_6 H1C_6 109.5 . . ?
C1_7 O1_7 H1_7 109.5 . . ?
O1_7 C1_7 H1A_7 109.5 . . ?
O1_7 C1_7 H1B_7 109.5 . . ?
H1A_7 C1_7 H1B_7 109.5 . . ?
O1_7 C1_7 H1C_7 109.5 . . ?
H1A_7 C1_7 H1C_7 109.5 . . ?
H1B_7 C1_7 H1C_7 109.5 . . ?
C1_8 O1_8 Na2 146.13(16) . . ?
C1_8 O1_8 H1_8 109.5 . . ?
Na2 O1_8 H1_8 104.3 . . ?
O1_8 C1_8 H1A_8 109.5 . . ?
O1_8 C1_8 H1B_8 109.5 . . ?
H1A_8 C1_8 H1B_8 109.5 . . ?
O1_8 C1_8 H1C_8 109.5 . . ?
H1A_8 C1_8 H1C_8 109.5 . . ?
H1B_8 C1_8 H1C_8 109.5 . . ?
C1_9 O1_9 Na2 113.02(15) . . ?
C1_9 O1_9 H1_9 109.5 . . ?
Na2 O1_9 H1_9 132.6 . . ?
O1_9 C1_9 H1A_9 109.5 . . ?
O1_9 C1_9 H1B_9 109.5 . . ?
H1A_9 C1_9 H1B_9 109.5 . . ?
O1_9 C1_9 H1C_9 109.5 . . ?
H1A_9 C1_9 H1C_9 109.5 . . ?
H1B_9 C1_9 H1C_9 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3_1 P1_1 O2_1 Co1 44.21(12) . . . . ?
O4_1 P1_1 O2_1 Co1 -84.78(10) . . . . ?
C8_1 P1_1 O2_1 Co1 159.37(9) . . . . ?
O3_1 P1_1 O2_1 Co2 -147.76(7) . . . . ?
O4_1 P1_1 O2_1 Co2 83.24(8) . . . . ?
C8_1 P1_1 O2_1 Co2 -32.60(9) . . . . ?
O2_1 P1_1 O3_1 Co4 -50.82(16) . . . . ?
O4_1 P1_1 O3_1 Co4 77.85(14) . . . . ?
C8_1 P1_1 O3_1 Co4 -164.90(12) . . . . ?
O3_1 P1_1 O4_1 Co3 -96.42(10) . . . . ?
O2_1 P1_1 O4_1 Co3 34.97(11) . . . . ?
C8_1 P1_1 O4_1 Co3 147.95(9) . . . . ?
Co2 O1_1 C1_1 C2_1 -157.16(15) . . . . ?
Na1 O1_1 C1_1 C2_1 -49.4(2) . . . . ?
Co2 O1_1 C1_1 C6_1 23.6(3) . . . . ?
Na1 O1_1 C1_1 C6_1 131.40(17) . . . . ?
O1_1 C1_1 C2_1 C3_1 178.3(2) . . . . ?
C6_1 C1_1 C2_1 C3_1 -2.4(3) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.3(4) . . . . ?
C2_1 C3_1 C4_1 C5_1 1.7(4) . . . . ?
C3_1 C4_1 C5_1 C6_1 -1.6(4) . . . . ?
C4_1 C5_1 C6_1 C1_1 -0.5(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 178.4(2) . . . . ?
O1_1 C1_1 C6_1 C5_1 -178.32(19) . . . . ?
C2_1 C1_1 C6_1 C5_1 2.5(3) . . . . ?
O1_1 C1_1 C6_1 C7_1 2.9(3) . . . . ?
C2_1 C1_1 C6_1 C7_1 -176.30(19) . . . . ?
C8_1 N1_1 C7_1 C6_1 176.64(18) . . . . ?
Co2 N1_1 C7_1 C6_1 -7.7(3) . . . . ?
C5_1 C6_1 C7_1 N1_1 169.0(2) . . . . ?
C1_1 C6_1 C7_1 N1_1 -12.2(3) . . . . ?
C7_1 N1_1 C8_1 C10_1 13.9(3) . . . . ?
Co2 N1_1 C8_1 C10_1 -162.21(13) . . . . ?
C7_1 N1_1 C8_1 C9_1 -109.00(19) . . . . ?
Co2 N1_1 C8_1 C9_1 74.93(15) . . . . ?
C7_1 N1_1 C8_1 P1_1 136.07(16) . . . . ?
Co2 N1_1 C8_1 P1_1 -40.01(14) . . . . ?
O3_1 P1_1 C8_1 N1_1 168.62(11) . . . . ?
O2_1 P1_1 C8_1 N1_1 46.04(13) . . . . ?
O4_1 P1_1 C8_1 N1_1 -71.79(13) . . . . ?
O3_1 P1_1 C8_1 C10_1 -66.31(15) . . . . ?
O2_1 P1_1 C8_1 C10_1 171.10(13) . . . . ?
O4_1 P1_1 C8_1 C10_1 53.27(15) . . . . ?
O3_1 P1_1 C8_1 C9_1 55.19(14) . . . . ?
O2_1 P1_1 C8_1 C9_1 -67.40(14) . . . . ?
O4_1 P1_1 C8_1 C9_1 174.78(12) . . . . ?
O3_2 P1_2 O2_2 Co1 44.28(11) . . . . ?
O4_2 P1_2 O2_2 Co1 -84.89(9) . . . . ?
C8_2 P1_2 O2_2 Co1 160.64(9) . . . . ?
O3_2 P1_2 O2_2 Co3 -152.38(7) . . . 2_666 ?
O4_2 P1_2 O2_2 Co3 78.45(8) . . . 2_666 ?
C8_2 P1_2 O2_2 Co3 -36.02(9) . . . 2_666 ?
O2_2 P1_2 O3_2 Co2 -45.55(15) . . . . ?
O4_2 P1_2 O3_2 Co2 83.17(13) . . . . ?
C8_2 P1_2 O3_2 Co2 -160.73(12) . . . . ?
O3_2 P1_2 O4_2 Co4 -87.41(9) . . . 2_666 ?
O2_2 P1_2 O4_2 Co4 44.92(10) . . . 2_666 ?
C8_2 P1_2 O4_2 Co4 157.24(8) . . . 2_666 ?
O3_2 P1_2 O4_2 Na2 152.35(9) . . . . ?
O2_2 P1_2 O4_2 Na2 -75.32(10) . . . . ?
C8_2 P1_2 O4_2 Na2 37.01(11) . . . . ?
Co3 O1_2 C1_2 C6_2 18.3(3) 2_666 . . . ?
Co3 O1_2 C1_2 C2_2 -162.60(19) 2_666 . . . ?
O1_2 C1_2 C2_2 C3_2 -178.9(3) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.3(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.0(6) . . . . ?
C2_2 C3_2 C4_2 C5_2 -0.1(6) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.0(6) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.3(5) . . . . ?
C4_2 C5_2 C6_2 C7_2 177.8(3) . . . . ?
O1_2 C1_2 C6_2 C5_2 178.7(3) . . . . ?
C2_2 C1_2 C6_2 C5_2 -0.4(4) . . . . ?
O1_2 C1_2 C6_2 C7_2 1.5(4) . . . . ?
C2_2 C1_2 C6_2 C7_2 -177.7(2) . . . . ?
C8_2 N1_2 C7_2 C6_2 173.8(2) . . . . ?
Co3 N1_2 C7_2 C6_2 -4.7(3) 2_666 . . . ?
C5_2 C6_2 C7_2 N1_2 174.2(3) . . . . ?
C1_2 C6_2 C7_2 N1_2 -8.5(4) . . . . ?
C7_2 N1_2 C8_2 C10_2 20.5(3) . . . . ?
Co3 N1_2 C8_2 C10_2 -160.81(13) 2_666 . . . ?
C7_2 N1_2 C8_2 C9_2 -102.4(2) . . . . ?
Co3 N1_2 C8_2 C9_2 76.23(16) 2_666 . . . ?
C7_2 N1_2 C8_2 P1_2 142.52(17) . . . . ?
Co3 N1_2 C8_2 P1_2 -38.84(15) 2_666 . . . ?
O3_2 P1_2 C8_2 N1_2 171.95(11) . . . . ?
O2_2 P1_2 C8_2 N1_2 47.75(13) . . . . ?
O4_2 P1_2 C8_2 N1_2 -69.08(13) . . . . ?
O3_2 P1_2 C8_2 C10_2 -62.99(15) . . . . ?
O2_2 P1_2 C8_2 C10_2 172.81(13) . . . . ?
O4_2 P1_2 C8_2 C10_2 55.97(15) . . . . ?
O3_2 P1_2 C8_2 C9_2 58.35(14) . . . . ?
O2_2 P1_2 C8_2 C9_2 -65.85(14) . . . . ?
O4_2 P1_2 C8_2 C9_2 177.31(12) . . . . ?
O4_3 P1_3 O2_3 Co1 -45.49(11) . . . . ?
O3_3 P1_3 O2_3 Co1 84.88(9) . . . . ?
C8_3 P1_3 O2_3 Co1 -161.05(9) . . . . ?
O4_3 P1_3 O2_3 Co4 150.08(7) . . . 2_666 ?
O3_3 P1_3 O2_3 Co4 -79.55(8) . . . 2_666 ?
C8_3 P1_3 O2_3 Co4 34.53(9) . . . 2_666 ?
O4_3 P1_3 O3_3 Co2 87.51(10) . . . . ?
O2_3 P1_3 O3_3 Co2 -44.65(10) . . . . ?
C8_3 P1_3 O3_3 Co2 -156.97(8) . . . . ?
O4_3 P1_3 O3_3 Na1 -139.32(10) . . . . ?
O2_3 P1_3 O3_3 Na1 88.51(11) . . . . ?
C8_3 P1_3 O3_3 Na1 -23.80(12) . . . . ?
O2_3 P1_3 O4_3 Co3 48.40(15) . . . . ?
O3_3 P1_3 O4_3 Co3 -80.80(13) . . . . ?
C8_3 P1_3 O4_3 Co3 163.03(12) . . . . ?
Co4 O1_3 C1_3 C2_3 164.56(14) 2_666 . . . ?
Na2 O1_3 C1_3 C2_3 42.2(2) . . . . ?
Co4 O1_3 C1_3 C6_3 -15.9(3) 2_666 . . . ?
Na2 O1_3 C1_3 C6_3 -138.29(16) . . . . ?
O1_3 C1_3 C2_3 C3_3 -176.8(2) . . . . ?
C6_3 C1_3 C2_3 C3_3 3.6(3) . . . . ?
C1_3 C2_3 C3_3 C4_3 -1.3(4) . . . . ?
C2_3 C3_3 C4_3 C5_3 -1.0(4) . . . . ?
C3_3 C4_3 C5_3 C6_3 0.8(4) . . . . ?
C4_3 C5_3 C6_3 C1_3 1.6(3) . . . . ?
C4_3 C5_3 C6_3 C7_3 -177.8(2) . . . . ?
O1_3 C1_3 C6_3 C5_3 176.79(19) . . . . ?
C2_3 C1_3 C6_3 C5_3 -3.7(3) . . . . ?
O1_3 C1_3 C6_3 C7_3 -3.9(3) . . . . ?
C2_3 C1_3 C6_3 C7_3 175.63(19) . . . . ?
C8_3 N1_3 C7_3 C6_3 -175.08(17) . . . . ?
Co4 N1_3 C7_3 C6_3 7.8(3) 2_666 . . . ?
C5_3 C6_3 C7_3 N1_3 -172.5(2) . . . . ?
C1_3 C6_3 C7_3 N1_3 8.1(3) . . . . ?
C7_3 N1_3 C8_3 C9_3 -16.1(2) . . . . ?
Co4 N1_3 C8_3 C9_3 161.17(13) 2_666 . . . ?
C7_3 N1_3 C8_3 C10_3 106.74(19) . . . . ?
Co4 N1_3 C8_3 C10_3 -75.96(15) 2_666 . . . ?
C7_3 N1_3 C8_3 P1_3 -138.56(15) . . . . ?
Co4 N1_3 C8_3 P1_3 38.74(14) 2_666 . . . ?
O4_3 P1_3 C8_3 N1_3 -169.56(11) . . . . ?
O2_3 P1_3 C8_3 N1_3 -46.64(13) . . . . ?
O3_3 P1_3 C8_3 N1_3 70.10(12) . . . . ?
O4_3 P1_3 C8_3 C9_3 65.04(14) . . . . ?
O2_3 P1_3 C8_3 C9_3 -172.03(13) . . . . ?
O3_3 P1_3 C8_3 C9_3 -55.29(15) . . . . ?
O4_3 P1_3 C8_3 C10_3 -56.21(14) . . . . ?
O2_3 P1_3 C8_3 C10_3 66.72(14) . . . . ?
O3_3 P1_3 C8_3 C10_3 -176.55(12) . . . . ?

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
O1_4 H1_4 O1_7 0.84 1.84 2.643(2) 160.7 1_565 yes
O1_5 H1_5 O4_2 0.84 1.92 2.747(2) 166.6 . yes
O1_6 H1_6 O1_1 0.84 1.91 2.729(2) 163.3 2_667 yes
O1_7 H1_7 O1_2 0.84 1.77 2.610(2) 173.8 . yes
O1_8 H1_8 O4_1 0.84 1.87 2.684(2) 164.5 2_666 yes
O1_9 H1_9 O1_6 0.84 1.89 2.724(3) 172.5 . yes

_refine_diff_density_max         0.605
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.067

