# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_ip2-2085
_database_code_depnum_ccdc_archive 'CCDC 1411211'
_audit_update_record             
;
2015-07-07 deposited with the CCDC.
2015-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'Co4 3(C8 H6 N3 P O3), O H, 15(H2 O), 0.5(S O4)'
_chemical_formula_sum            'C24 H49 Co4 N9 O27 P3 S0.50'
_chemical_formula_weight         1240.38

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'
S S 0.1246 0.1234 '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      hexagonal
_space_group_IT_number           190
_space_group_name_H-M_alt        'P -6 2 c'
_space_group_name_Hall           'P -6c -2c'

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

_cell_length_a                   20.5940(16)
_cell_length_b                   20.5940(16)
_cell_length_c                   6.5304(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2398.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    4345
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      25.9

_exptl_crystal_description       needle
_exptl_crystal_colour            Pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_F_000             1266
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.576
_shelx_estimated_absorpt_T_min   0.708
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'STOE IPDS  2T'
_diffrn_measurement_method       θ/2θ
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5525
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         1.145
_diffrn_reflns_theta_max         24.989
_diffrn_reflns_theta_full        24.989
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1465
_reflns_number_gt                1176
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-AREA'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND 3.2e'
_computing_publication_material  ?
_refine_special_details          'Twin, SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0913P)²] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1465
_refine_ls_number_parameters     100
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1416
_refine_ls_wR_factor_gt          0.1347
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.55508(11) 0.30242(11) 0.7500 0.0188(5) Uani 1 2 d S T P . .
Co2 Co 0.6667 0.3333 0.2500 0.0688(17) Uani 1 6 d S T P . .
O1 O 0.6667 0.3333 0.684(3) 0.025(6) Uiso 0.5 3 d S . P . .
H1 H 0.6667 0.3333 0.5551 0.029 Uiso 0.5 3 calc R U P . .
O4 O 0.4439(9) 0.2769(8) 0.8080(19) 0.037(4) Uiso 0.5 1 d . . P . .
C1 C 0.4703(7) 0.1654(8) 0.2500 0.022(3) Uani 1 2 d S TU P . .
C2 C 0.3968(8) 0.1105(7) 0.2500 0.017(3) Uani 1 2 d S T P . .
H2 H 0.3596 0.1250 0.2500 0.020 Uiso 1 2 calc R U P . .
C3 C 0.3737(7) 0.0352(8) 0.2500 0.024(3) Uani 1 2 d S T P . .
H3 H 0.3220 -0.0016 0.2500 0.029 Uiso 1 2 calc R U P . .
C4 C 0.4299(7) 0.0143(6) 0.2500 0.013(3) Uani 1 2 d S T P . .
C5 C 0.5023(11) 0.0682(11) 0.2500 0.037(4) Uani 1 2 d S T P . .
H5 H 0.5394 0.0536 0.2500 0.044 Uiso 1 2 calc R U P . .
C6 C 0.5254(9) 0.1427(9) 0.2500 0.028(3) Uani 1 2 d S T P . .
H6 H 0.5773 0.1791 0.2500 0.033 Uiso 1 2 calc R U P . .
C7 C 0.3379(8) -0.1249(7) 0.2500 0.021(3) Uani 1 2 d S T P . .
H7 H 0.2937 -0.1213 0.2500 0.026 Uiso 1 2 calc R U P . .
C8 C 0.4508(8) -0.0955(8) 0.2500 0.020(3) Uani 1 2 d S T P . .
H8 H 0.5041 -0.0674 0.2500 0.024 Uiso 1 2 calc R U P . .
N1 N 0.4067(7) -0.0655(6) 0.2500 0.019(3) Uani 1 2 d S T P . .
N2 N 0.3374(7) -0.1879(6) 0.2500 0.017(2) Uani 1 2 d S T P . .
N3 N 0.4112(6) -0.1689(6) 0.2500 0.017(2) Uani 1 2 d S T P . .
P1 P 0.5040(3) 0.2634(2) 0.2500 0.0358(12) Uani 1 2 d S T P . .
O2A O 0.5647(6) 0.2983(6) 0.4300(12) 0.0234(19) Uiso 0.65 1 d . . P . .
O2B O 0.5283(11) 0.3029(10) 0.449(2) 0.022(4) Uiso 0.35 1 d . . P . .
O3 O 0.4338(10) 0.2710(9) 0.288(4) 0.065(6) Uiso 0.5 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2B 2.041(16) . ?
Co1 O2B 2.041(16) 10_556 ?
Co1 O1 2.100(4) 10_556 ?
Co1 O1 2.100(4) . ?
Co1 O2A 2.105(8) 10_556 ?
Co1 O2A 2.105(8) . ?
Co1 O4 2.112(15) 10_556 ?
Co1 O4 2.112(15) . ?
Co1 N2 2.119(12) 4_556 ?
Co1 N3 2.159(12) 5_666 ?
Co2 O2A 2.190(10) . ?
Co2 O2A 2.190(10) 12_655 ?
Co2 O2A 2.190(10) 2_655 ?
Co2 O2A 2.190(10) 3_665 ?
Co2 O2A 2.190(10) 11_665 ?
Co2 O2A 2.190(10) 10 ?
O1 Co1 2.100(4) 2_655 ?
O1 Co1 2.100(4) 3_665 ?
O4 O4 0.76(2) 10_556 ?
C1 C2 1.362(19) . ?
C1 C6 1.43(2) . ?
C1 P1 1.776(16) . ?
C2 C3 1.38(2) . ?
C3 C4 1.42(2) . ?
C4 C5 1.34(2) . ?
C4 N1 1.464(17) . ?
C5 C6 1.36(2) . ?
C7 N2 1.293(18) . ?
C7 N1 1.331(17) . ?
C8 N3 1.310(19) . ?
C8 N1 1.33(2) . ?
N2 N3 1.366(16) . ?
N2 Co1 2.119(12) 4_556 ?
N3 Co1 2.159(12) 5_656 ?
P1 O2B 1.484(16) . ?
P1 O2B 1.484(16) 10 ?
P1 O3 1.551(18) . ?
P1 O3 1.552(18) 10 ?
P1 O2A 1.601(9) 10 ?
P1 O2A 1.601(9) . ?
O2A O2B 0.812(18) . ?
O3 O3 0.50(5) 10 ?

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
O2B Co1 O2B 148.3(11) . 10_556 ?
O2B Co1 O1 117.0(7) . 10_556 ?
O2B Co1 O1 93.3(8) 10_556 10_556 ?
O2B Co1 O1 93.3(8) . . ?
O2B Co1 O1 117.0(7) 10_556 . ?
O1 Co1 O1 23.8(10) 10_556 . ?
O2B Co1 O2A 170.6(7) . 10_556 ?
O2B Co1 O2A 22.5(5) 10_556 10_556 ?
O1 Co1 O2A 72.4(6) 10_556 10_556 ?
O1 Co1 O2A 96.1(6) . 10_556 ?
O2B Co1 O2A 22.5(5) . . ?
O2B Co1 O2A 170.6(7) 10_556 . ?
O1 Co1 O2A 96.1(6) 10_556 . ?
O1 Co1 O2A 72.4(6) . . ?
O2A Co1 O2A 166.3(6) 10_556 . ?
O2B Co1 O4 64.3(7) . 10_556 ?
O2B Co1 O4 84.9(7) 10_556 10_556 ?
O1 Co1 O4 176.7(5) 10_556 10_556 ?
O1 Co1 O4 157.6(6) . 10_556 ?
O2A Co1 O4 106.3(4) 10_556 10_556 ?
O2A Co1 O4 85.6(4) . 10_556 ?
O2B Co1 O4 84.9(7) . . ?
O2B Co1 O4 64.3(7) 10_556 . ?
O1 Co1 O4 157.6(6) 10_556 . ?
O1 Co1 O4 176.7(5) . . ?
O2A Co1 O4 85.6(4) 10_556 . ?
O2A Co1 O4 106.3(4) . . ?
O4 Co1 O4 20.7(7) 10_556 . ?
O2B Co1 N2 94.4(5) . 4_556 ?
O2B Co1 N2 94.4(5) 10_556 4_556 ?
O1 Co1 N2 90.1(3) 10_556 4_556 ?
O1 Co1 N2 90.1(3) . 4_556 ?
O2A Co1 N2 86.3(3) 10_556 4_556 ?
O2A Co1 N2 86.3(3) . 4_556 ?
O4 Co1 N2 92.8(5) 10_556 4_556 ?
O4 Co1 N2 92.8(5) . 4_556 ?
O2B Co1 N3 86.0(5) . 5_666 ?
O2B Co1 N3 86.0(5) 10_556 5_666 ?
O1 Co1 N3 88.3(3) 10_556 5_666 ?
O1 Co1 N3 88.3(3) . 5_666 ?
O2A Co1 N3 93.5(3) 10_556 5_666 ?
O2A Co1 N3 93.5(3) . 5_666 ?
O4 Co1 N3 88.9(5) 10_556 5_666 ?
O4 Co1 N3 88.9(5) . 5_666 ?
N2 Co1 N3 178.3(4) 4_556 5_666 ?
O2A Co2 O2A 130.10(13) . 12_655 ?
O2A Co2 O2A 93.9(3) . 2_655 ?
O2A Co2 O2A 64.9(4) 12_655 2_655 ?
O2A Co2 O2A 93.9(3) . 3_665 ?
O2A Co2 O2A 130.10(13) 12_655 3_665 ?
O2A Co2 O2A 93.9(3) 2_655 3_665 ?
O2A Co2 O2A 130.10(13) . 11_665 ?
O2A Co2 O2A 93.9(3) 12_655 11_665 ?
O2A Co2 O2A 130.10(13) 2_655 11_665 ?
O2A Co2 O2A 64.9(4) 3_665 11_665 ?
O2A Co2 O2A 64.9(4) . 10 ?
O2A Co2 O2A 93.9(3) 12_655 10 ?
O2A Co2 O2A 130.10(13) 2_655 10 ?
O2A Co2 O2A 130.10(13) 3_665 10 ?
O2A Co2 O2A 93.9(3) 11_665 10 ?
Co1 O1 Co1 115.9(3) 2_655 3_665 ?
Co1 O1 Co1 115.9(3) 2_655 . ?
Co1 O1 Co1 115.9(3) 3_665 . ?
O4 O4 Co1 79.7(3) 10_556 . ?
C2 C1 C6 117.6(13) . . ?
C2 C1 P1 125.7(12) . . ?
C6 C1 P1 116.6(10) . . ?
C1 C2 C3 123.3(13) . . ?
C2 C3 C4 117.8(12) . . ?
C5 C4 C3 119.1(13) . . ?
C5 C4 N1 122.1(14) . . ?
C3 C4 N1 118.8(11) . . ?
C4 C5 C6 123.3(17) . . ?
C5 C6 C1 118.9(15) . . ?
N2 C7 N1 113.1(14) . . ?
N3 C8 N1 111.1(13) . . ?
C8 N1 C7 103.5(12) . . ?
C8 N1 C4 127.4(12) . . ?
C7 N1 C4 129.1(12) . . ?
C7 N2 N3 105.2(12) . . ?
C7 N2 Co1 134.9(10) . 4_556 ?
N3 N2 Co1 119.9(8) . 4_556 ?
C8 N3 N2 107.1(12) . . ?
C8 N3 Co1 131.1(10) . 5_656 ?
N2 N3 Co1 121.8(8) . 5_656 ?
O2B P1 O2B 122.7(14) . 10 ?
O2B P1 O3 83.0(12) . . ?
O2B P1 O3 99.2(12) 10 . ?
O2B P1 O3 99.2(12) . 10 ?
O2B P1 O3 83.0(12) 10 10 ?
O3 P1 O3 18.5(18) . 10 ?
O2B P1 O2A 115.2(9) . 10 ?
O2B P1 O2A 30.2(7) 10 10 ?
O3 P1 O2A 129.1(9) . 10 ?
O3 P1 O2A 113.2(9) 10 10 ?
O2B P1 O2A 30.2(7) . . ?
O2B P1 O2A 115.2(9) 10 . ?
O3 P1 O2A 113.2(9) . . ?
O3 P1 O2A 129.1(9) 10 . ?
O2A P1 O2A 94.5(8) 10 . ?
O2B P1 C1 117.2(7) . . ?
O2B P1 C1 117.2(7) 10 . ?
O3 P1 C1 105.1(8) . . ?
O3 P1 C1 105.1(8) 10 . ?
O2A P1 C1 106.5(5) 10 . ?
O2A P1 C1 106.5(5) . . ?
O2B O2A P1 66.9(14) . . ?
O2B O2A Co1 74.3(13) . . ?
P1 O2A Co1 132.8(6) . . ?
O2B O2A Co2 146.6(15) . . ?
P1 O2A Co2 99.1(4) . . ?
Co1 O2A Co2 127.9(5) . . ?
O2A O2B P1 82.9(15) . . ?
O2A O2B Co1 83.1(15) . . ?
P1 O2B Co1 149.2(12) . . ?
O3 O3 P1 80.8(9) 10 . ?

_refine_diff_density_max         0.638
_refine_diff_density_min         -1.376
_refine_diff_density_rms         0.126



# start Validation Reply Form
_vrf_CHEMW03_ip2-2085            
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE:  
Since the sulfate anion and water molecules are disordered in 
the pores the SQUEEZE routine was applied. 
In the formula the sulfate anion and 24 disordered water 
molecules (per unit cell) are included, however, these atoms are
not included in the atom list. 
;
_vrf_STRVA01_ip2-2085            
;
PROBLEM: Flack test results are ambiguous.
RESPONSE:  Refined as a 2-component inversion twin. 
;
_vrf_PLAT213_ip2-2085            
;

_shelx_res_file

    sq.res created by SHELXL-2014/7


TITL ip2-2085 in P-62c (sq): [Co4(3-OH)(H2O)3(C8H6N3O3P)3](SO4)0.5 * 12H2O
CELL  0.71073  20.5940  20.5940   6.5304   90.000   90.000  120.000
ZERR     2      0.0016   0.0016   0.0004    0.000    0.000    0.000
LATT  -1
SYMM  - Y,   X - Y,   Z
SYMM  - X + Y, - X,   Z
SYMM    X - Y, - Y, - Z
SYMM  - X, - X + Y, - Z
SYMM    Y,   X, - Z
SYMM    Y,   X, 1/2 + Z
SYMM  - X, - X + Y, 1/2 + Z
SYMM    X - Y, - Y, 1/2 + Z
SYMM    X,   Y, 1/2 - Z
SYMM  - X + Y, - X, 1/2 - Z
SYMM  - Y,   X - Y, 1/2 - Z
SFAC  C    H    N    O    P    S    Co
UNIT  48   98   18   54   6    1    8
TEMP  -93
OMIT -2 50
TWIN
ACTA
FMAP   2
PLAN   -10
L.S. 5 0   30
ABIN
EQIV  $1 X, Y, 1.5-Z
FREE  O1 O1_$1
WGHT    0.091300
BASF   0.46557
FVAR       0.18015
CO1   7    0.555081    0.302418    0.750000    10.50000    0.02504    0.01857 =
         0.01110    0.00000    0.00000    0.00965
CO2   7    0.666667    0.333333    0.250000    10.16667    0.07186    0.07186 =
         0.06281    0.00000    0.00000    0.03593

O1    4    0.666667    0.333333    0.683779    10.16667    0.02451
AFIX  13  0.8400
H1    2    0.666667    0.333333    0.555149    10.16667   -1.20000
AFIX   0
O4    4    0.443863    0.276894    0.807997    10.50000    0.03734
ISOR  0.005  C1
C1    1    0.470271    0.165389    0.250000    10.50000    0.02076    0.03112 =
         0.00610    0.00000    0.00000    0.00702
C2    1    0.396809    0.110510    0.250000    10.50000    0.02219    0.01205 =
         0.02477    0.00000    0.00000    0.01485
AFIX  43
H2    2    0.359631    0.124958    0.250000    10.50000   -1.20000
AFIX   0
C3    1    0.373729    0.035170    0.250000    10.50000    0.00258    0.02055 =
         0.03192    0.00000    0.00000   -0.00643
AFIX  43
H3    2    0.321981   -0.001639    0.250000    10.50000   -1.20000
AFIX   0
C4    1    0.429898    0.014307    0.250000    10.50000    0.01405    0.00480 =
         0.00986    0.00000    0.00000   -0.00283
C5    1    0.502325    0.068218    0.250000    10.50000    0.03505    0.04663 =
         0.02354    0.00000    0.00000    0.01676
AFIX  43
H5    2    0.539388    0.053617    0.250000    10.50000   -1.20000
AFIX   0
C6    1    0.525367    0.142741    0.250000    10.50000    0.02262    0.02789 =
         0.02057    0.00000    0.00000    0.00356
AFIX  43
H6    2    0.577271    0.179060    0.250000    10.50000   -1.20000
AFIX   0
C7    1    0.337924   -0.124862    0.250000    10.50000    0.01908    0.01760 =
         0.01626    0.00000    0.00000    0.00052
AFIX  43
H7    2    0.293682   -0.121294    0.250000    10.50000   -1.20000
AFIX   0
C8    1    0.450811   -0.095495    0.250000    10.50000    0.01774    0.01967 =
         0.01547    0.00000    0.00000    0.00394
AFIX  43
H8    2    0.504051   -0.067432    0.250000    10.50000   -1.20000
AFIX   0
N1    3    0.406749   -0.065478    0.250000    10.50000    0.02177    0.01306 =
         0.01960    0.00000    0.00000    0.00747
N2    3    0.337401   -0.187925    0.250000    10.50000    0.03158    0.01959 =
         0.00915    0.00000    0.00000    0.01914
N3    3    0.411161   -0.168881    0.250000    10.50000    0.02099    0.01459 =
         0.01269    0.00000    0.00000    0.00659
P1    5    0.504021    0.263405    0.250000    10.50000    0.05970    0.01007 =
         0.01497    0.00000    0.00000    0.00035
O2A   4    0.564693    0.298281    0.430043    10.65000    0.02337
O2B   4    0.528268    0.302937    0.449380    10.35000    0.02151
O3    4    0.433767    0.271018    0.288218    10.50000    0.06531

HKLF    4

REM  ip2-2085 in P-62c (sq): [Co4(3-OH)(H2O)3(C8H6N3O3P)3](SO4)0.5 * 12H2O
REM R1 =  0.0540 for    1176 Fo > 4sig(Fo)  and  0.0672 for all    1465 data
REM    100 parameters refined using      6 restraints

END

WGHT      0.0913      0.0000

REM Highest difference peak  0.638,  deepest hole -1.376,  1-sigma level  0.126
Q1    1   0.5803  0.2533  0.7500  10.50000  0.05    0.64
Q2    1   0.4753  0.2956  0.7500  10.50000  0.05    0.54
Q3    1   0.4720  0.2428  0.7500  10.50000  0.05    0.52
Q4    1   0.6801  0.3680  0.7500  10.50000  0.05    0.46
Q5    1   0.6978  0.3807  0.3958  11.00000  0.05    0.45
Q6    1   0.4265 -0.1366  0.2500  10.50000  0.05    0.43
Q7    1   0.4036  0.2597  0.3484  11.00000  0.05    0.42
Q8    1   0.5554  0.3000  0.2500  10.50000  0.05    0.41
Q9    1   0.5060  0.2668  0.5992  11.00000  0.05    0.40
Q10   1   0.4453  0.3063  0.7500  10.50000  0.05    0.39
;

# SQUEEZE RESULTS (Version =  70515)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.054 951 316 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 1 0 1.142
-1 2 0 1.978
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
;
_exptl_crystal_recrystallization_method 'solvothermal synthesis'
