# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
_publ_author_address
'Xianchun Liu'
;
College of Chemistry
Northeast Normal University
Changchun, 130024
P. R. China
;
'Yan Xing'
;
College of Chemistry
Northeast Normal University
Changchun, 130024
P. R. China
;
_publ_contact_author_address     
;
College of Chemistry
Northeast Normal University
Changchun, 130024
P. R. China
;
_publ_contact_author_email       xingy202@nenu.edu.cn
_publ_contact_author_phone       86-431-85262135
_publ_contact_author_name        'Yan Xing'
_publ_requested_coeditor_name    ?

#============================================================

# 2. TITLE AND AUTHOR LIST

_publ_section_title              
;
Template Synthesis, Structural Characterization and
Magnetic Behavior of One-,Two- and Three Dimensional
Cobalt(II) Phosphite
;

data_Xing1
_database_code_depnum_ccdc_archive 'CCDC 729332'

#============================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'Co H2 O6 P2, 2(C2 H6 N)'
_chemical_formula_sum            'C4 H14 Co N2 O6 P2'
_chemical_formula_weight         307.04

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

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

_cell_length_a                   17.783(5)
_cell_length_b                   7.249(5)
_cell_length_c                   8.832(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 105.275(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     1098.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1282
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      28.22

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             628
_exptl_absorpt_coefficient_mu    1.864
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6428
_exptl_absorpt_correction_T_max  0.7936
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            3266
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         28.22
_reflns_number_total             1282
_reflns_number_gt                1150
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0279P)²+1.0074P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1282
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_ref         0.0636
_refine_ls_wR_factor_gt          0.0621
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_restrained_S_all      1.154
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 0.08319(5) 0.2500 0.02006(12) Uani 1 2 d S . .
P1 P -0.06992(3) -0.25538(7) 0.41168(6) 0.02111(14) Uani 1 1 d . . .
O2 O -0.13916(9) -0.3746(2) 0.33471(17) 0.0337(4) Uani 1 1 d . . .
O1 O -0.07190(9) -0.0748(2) 0.32466(19) 0.0347(4) Uani 1 1 d . . .
O3 O -0.06496(10) -0.2320(2) 0.58403(17) 0.0415(4) Uani 1 1 d . . .
C2 C -0.18253(13) -0.2118(3) -0.0563(3) 0.0301(5) Uani 1 1 d . . .
N1 N -0.19199(10) -0.3918(2) 0.0175(2) 0.0251(4) Uani 1 1 d . . .
C1 C -0.27582(13) -0.4393(3) -0.0059(3) 0.0290(4) Uani 1 1 d . . .
H1 H -0.0086(12) -0.339(3) 0.403(2) 0.018(5) Uiso 1 1 d . . .
H1NA H -0.1675(14) -0.390(3) 0.117(3) 0.027(6) Uiso 1 1 d . . .
H1NB H -0.1654(14) -0.480(3) -0.025(3) 0.033(6) Uiso 1 1 d . . .
H2CB H -0.2051(14) -0.227(3) -0.174(3) 0.031(6) Uiso 1 1 d . . .
H1CB H -0.2969(14) -0.455(3) -0.114(3) 0.028(6) Uiso 1 1 d . . .
H1CA H -0.2794(16) -0.549(4) 0.041(3) 0.039(7) Uiso 1 1 d . . .
H2CA H -0.1291(18) -0.181(4) -0.035(3) 0.055(8) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0233(2) 0.02112(19) 0.01426(19) 0.000 0.00235(13) 0.000
P1 0.0214(3) 0.0237(3) 0.0170(3) -0.00043(19) 0.00282(18) -0.00361(18)
O2 0.0405(9) 0.0387(9) 0.0184(7) -0.0008(6) 0.0016(6) -0.0189(7)
O1 0.0328(8) 0.0321(8) 0.0395(9) 0.0099(7) 0.0102(7) -0.0043(6)
O3 0.0530(11) 0.0500(10) 0.0189(8) -0.0076(7) 0.0049(7) -0.0235(8)
C2 0.0274(11) 0.0347(11) 0.0298(12) 0.0030(9) 0.0104(9) -0.0005(9)
N1 0.0263(9) 0.0276(9) 0.0191(9) -0.0027(7) 0.0020(7) 0.0051(7)
C1 0.0287(11) 0.0258(10) 0.0301(12) -0.0018(9) 0.0034(9) -0.0034(8)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 1.9377(16) 5_556 ?
Co1 O3 1.9377(16) 6 ?
Co1 O1 1.9558(16) . ?
Co1 O1 1.9558(16) 2 ?
P1 O2 1.5115(16) . ?
P1 O3 1.5109(18) . ?
P1 O1 1.5140(17) . ?
P1 H1 1.27(2) . ?
O3 Co1 1.9377(16) 5_556 ?
C2 N1 1.488(3) . ?
C2 C1 1.505(3) 7_445 ?
C2 H2CB 1.01(2) . ?
C2 H2CA 0.94(3) . ?
N1 C1 1.490(3) . ?
N1 H1NA 0.87(3) . ?
N1 H1NB 0.93(2) . ?
C1 C2 1.505(3) 7_445 ?
C1 H1CB 0.94(3) . ?
C1 H1CA 0.91(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 O3 112.34(12) 5_556 6 ?
O3 Co1 O1 112.54(8) 5_556 . ?
O3 Co1 O1 105.58(8) 6 . ?
O3 Co1 O1 105.58(8) 5_556 2 ?
O3 Co1 O1 112.54(8) 6 2 ?
O1 Co1 O1 108.33(10) . 2 ?
O2 P1 O3 109.97(9) . . ?
O2 P1 O1 111.04(10) . . ?
O3 P1 O1 113.70(10) . . ?
O2 P1 H1 108.1(9) . . ?
O3 P1 H1 106.8(9) . . ?
O1 P1 H1 106.9(9) . . ?
P1 O1 Co1 138.38(10) . . ?
P1 O3 Co1 133.59(10) . 5_556 ?
N1 C2 C1 110.79(18) . 7_445 ?
N1 C2 H2CB 107.0(13) . . ?
C1 C2 H2CB 110.7(14) 7_445 . ?
N1 C2 H2CA 109.9(18) . . ?
C1 C2 H2CA 108.6(18) 7_445 . ?
H2CB C2 H2CA 110(2) . . ?
C2 N1 C1 111.47(16) . . ?
C2 N1 H1NA 110.0(15) . . ?
C1 N1 H1NA 111.2(16) . . ?
C2 N1 H1NB 107.0(15) . . ?
C1 N1 H1NB 112.5(15) . . ?
H1NA N1 H1NB 104(2) . . ?
N1 C1 C2 110.58(17) . 7_445 ?
N1 C1 H1CB 106.6(14) . . ?
C2 C1 H1CB 110.9(14) 7_445 . ?
N1 C1 H1CA 109.1(17) . . ?
C2 C1 H1CA 111.6(16) 7_445 . ?
H1CB C1 H1CA 108(2) . . ?

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
O2 P1 O1 Co1 -135.52(15) . . . . ?
O3 P1 O1 Co1 99.83(17) . . . . ?
O3 Co1 O1 P1 -78.85(17) 5_556 . . . ?
O3 Co1 O1 P1 158.27(15) 6 . . . ?
O1 Co1 O1 P1 37.50(13) 2 . . . ?
O2 P1 O3 Co1 -173.08(14) . . . 5_556 ?
O1 P1 O3 Co1 -47.86(18) . . . 5_556 ?
C1 C2 N1 C1 56.4(3) 7_445 . . . ?
C2 N1 C1 C2 -56.3(3) . . . 7_445 ?

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
N1 H1NA O2 0.87(3) 1.86(3) 2.713(3) 166(2) .

_diffrn_measured_fraction_theta_max 0.941
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.067

# Attachment 'P -1(2D).cif'

data_Xing2
_database_code_depnum_ccdc_archive 'CCDC 729333'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'Co2 H3 O9 P3, C2 H6 N, C2 H8 N'
_chemical_formula_sum            'C4 H17 Co2 N2 O9 P3'
_chemical_formula_weight         447.97

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.718(5)
_cell_length_b                   8.840(5)
_cell_length_c                   12.151(5)
_cell_angle_alpha                76.056(5)
_cell_angle_beta                 77.939(5)
_cell_angle_gamma                68.704(5)
_cell_volume                     742.9(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2907
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      26.07

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             452
_exptl_absorpt_coefficient_mu    2.595
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5748
_exptl_absorpt_correction_T_max  0.6667
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            4090
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         26.07
_reflns_number_total             2907
_reflns_number_gt                2493
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0308P)²+0.5280P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2907
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0666
_refine_ls_wR_factor_gt          0.0636
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co2 Co 0.48431(5) 0.26074(4) -0.02077(3) 0.02534(10) Uani 1 1 d . . .
Co1 Co 0.47627(5) 0.88194(4) -0.33654(3) 0.02433(10) Uani 1 1 d . . .
P3 P 0.31847(9) 0.63715(8) -0.14433(6) 0.02477(15) Uani 1 1 d . . .
P2 P 0.83681(9) 0.84808(8) -0.52615(6) 0.02732(15) Uani 1 1 d . . .
P1 P 0.68412(9) 0.98006(8) -0.18064(5) 0.02342(15) Uani 1 1 d . . .
O9 O 0.3241(3) 0.7083(3) -0.04419(17) 0.0383(5) Uani 1 1 d . . .
O8 O 0.4566(3) 0.6707(2) -0.24822(16) 0.0351(4) Uani 1 1 d . . .
O7 O 0.7645(3) 1.0060(3) -0.6091(2) 0.0478(6) Uani 1 1 d . . .
O6 O 0.6591(3) 1.1315(2) -0.13373(16) 0.0345(4) Uani 1 1 d . . .
O5 O 0.6878(3) 0.8298(2) -0.08967(16) 0.0382(5) Uani 1 1 d . . .
O4 O 0.9814(3) 0.7131(3) -0.58394(17) 0.0400(5) Uani 1 1 d . . .
O3 O 0.3360(3) 0.4573(2) -0.11445(17) 0.0365(5) Uani 1 1 d . . .
N2 N 0.6725(3) 0.4765(3) -0.4609(2) 0.0291(5) Uani 1 1 d . . .
O2 O 0.6792(3) 0.7892(2) -0.45363(17) 0.0380(5) Uani 1 1 d . . .
O1 O 0.5459(3) 1.0182(2) -0.26307(17) 0.0383(5) Uani 1 1 d . . .
N1 N 0.9515(3) 0.2760(3) -0.1834(2) 0.0365(5) Uani 1 1 d . . .
C4 C 0.4563(4) 0.6128(3) -0.6051(2) 0.0359(6) Uani 1 1 d . . .
H4A H 0.4202 0.7193 -0.5825 0.043 Uiso 1 1 calc R . .
H4B H 0.4470 0.6319 -0.6860 0.043 Uiso 1 1 calc R . .
C3 C 0.6557(4) 0.5150(4) -0.5847(2) 0.0377(7) Uani 1 1 d . . .
H3A H 0.6957 0.4130 -0.6140 0.045 Uiso 1 1 calc R . .
H3B H 0.7372 0.5778 -0.6256 0.045 Uiso 1 1 calc R . .
C2 C 0.9113(5) 0.4509(4) -0.1781(3) 0.0540(9) Uani 1 1 d . . .
H2C H 0.8082 0.5188 -0.2195 0.081 Uiso 1 1 calc R . .
H2D H 1.0202 0.4823 -0.2118 0.081 Uiso 1 1 calc R . .
H2E H 0.8795 0.4653 -0.0997 0.081 Uiso 1 1 calc R . .
C1 C 1.1076(5) 0.1614(5) -0.1228(3) 0.0590(10) Uani 1 1 d . . .
H1B H 1.1262 0.0506 -0.1299 0.088 Uiso 1 1 calc R . .
H1C H 1.0791 0.1704 -0.0433 0.088 Uiso 1 1 calc R . .
H1D H 1.2197 0.1882 -0.1554 0.088 Uiso 1 1 calc R . .
H1 H 0.858(4) 0.940(3) -0.241(2) 0.025(7) Uiso 1 1 d . . .
H3 H 0.148(4) 0.718(3) -0.177(2) 0.026(7) Uiso 1 1 d . . .
H2 H 0.924(4) 0.877(3) -0.453(2) 0.026(7) Uiso 1 1 d . . .
H2NB H 0.809(5) 0.407(4) -0.449(3) 0.063(11) Uiso 1 1 d . . .
H2NA H 0.661(5) 0.570(4) -0.444(3) 0.050(10) Uiso 1 1 d . . .
H1NB H 0.988(5) 0.261(5) -0.260(4) 0.072(12) Uiso 1 1 d . . .
H1NA H 0.844(5) 0.240(4) -0.157(3) 0.059(11) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co2 0.0322(2) 0.02106(17) 0.02362(19) -0.00369(13) -0.00306(14) -0.01044(14)
Co1 0.02796(19) 0.02069(17) 0.02316(18) -0.00469(13) -0.00264(14) -0.00663(14)
P3 0.0266(3) 0.0196(3) 0.0285(3) -0.0021(2) -0.0097(3) -0.0061(3)
P2 0.0222(3) 0.0298(3) 0.0275(3) -0.0059(3) -0.0041(3) -0.0049(3)
P1 0.0265(3) 0.0216(3) 0.0218(3) -0.0059(2) 0.0014(3) -0.0087(3)
O9 0.0370(11) 0.0478(12) 0.0396(11) -0.0197(9) -0.0025(9) -0.0189(9)
O8 0.0464(12) 0.0258(9) 0.0325(10) -0.0018(8) -0.0019(9) -0.0151(9)
O7 0.0327(11) 0.0400(12) 0.0608(15) 0.0107(10) -0.0151(10) -0.0081(9)
O6 0.0403(11) 0.0344(10) 0.0354(11) -0.0180(8) 0.0024(9) -0.0167(9)
O5 0.0403(11) 0.0361(11) 0.0361(11) 0.0057(9) -0.0065(9) -0.0172(9)
O4 0.0270(10) 0.0471(12) 0.0372(11) -0.0151(9) -0.0042(8) 0.0024(9)
O3 0.0480(12) 0.0245(9) 0.0388(11) 0.0039(8) -0.0151(9) -0.0152(9)
N2 0.0256(11) 0.0270(11) 0.0359(13) -0.0117(10) -0.0098(9) -0.0030(9)
O2 0.0390(11) 0.0357(11) 0.0398(11) -0.0166(9) 0.0125(9) -0.0165(9)
O1 0.0525(13) 0.0293(10) 0.0374(11) -0.0054(8) -0.0177(10) -0.0124(9)
N1 0.0293(12) 0.0465(15) 0.0343(14) -0.0090(11) -0.0020(11) -0.0134(11)
C4 0.0415(16) 0.0351(15) 0.0282(14) 0.0021(11) -0.0101(12) -0.0112(13)
C3 0.0334(15) 0.0492(17) 0.0308(15) -0.0079(13) 0.0011(12) -0.0166(13)
C2 0.058(2) 0.051(2) 0.051(2) -0.0162(16) 0.0069(17) -0.0190(17)
C1 0.0447(19) 0.068(2) 0.053(2) -0.0121(18) -0.0167(16) 0.0012(17)

_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
Co2 O5 1.928(2) 2_665 ?
Co2 O9 1.942(2) 2_665 ?
Co2 O3 1.9422(19) . ?
Co2 O6 1.9677(19) 1_545 ?
Co1 O1 1.930(2) . ?
Co1 O7 1.931(2) 2_674 ?
Co1 O8 1.958(2) . ?
Co1 O2 1.961(2) . ?
P3 O3 1.505(2) . ?
P3 O9 1.513(2) . ?
P3 O8 1.518(2) . ?
P3 H3 1.34(3) . ?
P2 O7 1.506(2) . ?
P2 O4 1.507(2) . ?
P2 O2 1.522(2) . ?
P2 H2 1.34(3) . ?
P1 O5 1.505(2) . ?
P1 O1 1.509(2) . ?
P1 O6 1.5124(19) . ?
P1 H1 1.36(3) . ?
O9 Co2 1.942(2) 2_665 ?
O7 Co1 1.931(2) 2_674 ?
O6 Co2 1.9678(19) 1_565 ?
O5 Co2 1.928(2) 2_665 ?
N2 C4 1.478(4) 2_664 ?
N2 C3 1.483(4) . ?
N2 H2NB 1.03(4) . ?
N2 H2NA 0.87(4) . ?
N1 C1 1.464(4) . ?
N1 C2 1.477(4) . ?
N1 H1NB 0.94(4) . ?
N1 H1NA 0.96(4) . ?
C4 N2 1.478(4) 2_664 ?
C4 C3 1.506(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C2 H2C 0.9600 . ?
C2 H2D 0.9600 . ?
C2 H2E 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?

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
O5 Co2 O9 114.54(9) 2_665 2_665 ?
O5 Co2 O3 107.52(9) 2_665 . ?
O9 Co2 O3 114.80(9) 2_665 . ?
O5 Co2 O6 120.15(9) 2_665 1_545 ?
O9 Co2 O6 95.86(9) 2_665 1_545 ?
O3 Co2 O6 103.54(9) . 1_545 ?
O1 Co1 O7 112.29(10) . 2_674 ?
O1 Co1 O8 118.47(9) . . ?
O7 Co1 O8 103.97(9) 2_674 . ?
O1 Co1 O2 110.85(10) . . ?
O7 Co1 O2 113.97(10) 2_674 . ?
O8 Co1 O2 96.37(9) . . ?
O3 P3 O9 113.85(12) . . ?
O3 P3 O8 111.36(11) . . ?
O9 P3 O8 113.06(12) . . ?
O3 P3 H3 106.0(11) . . ?
O9 P3 H3 106.5(11) . . ?
O8 P3 H3 105.3(11) . . ?
O7 P2 O4 112.60(13) . . ?
O7 P2 O2 112.32(12) . . ?
O4 P2 O2 110.97(12) . . ?
O7 P2 H2 108.5(11) . . ?
O4 P2 H2 106.0(11) . . ?
O2 P2 H2 106.0(11) . . ?
O5 P1 O1 113.60(11) . . ?
O5 P1 O6 113.65(12) . . ?
O1 P1 O6 111.03(11) . . ?
O5 P1 H1 104.3(11) . . ?
O1 P1 H1 107.4(11) . . ?
O6 P1 H1 106.2(11) . . ?
P3 O9 Co2 136.23(13) . 2_665 ?
P3 O8 Co1 129.37(12) . . ?
P2 O7 Co1 132.04(13) . 2_674 ?
P1 O6 Co2 138.25(12) . 1_565 ?
P1 O5 Co2 139.32(13) . 2_665 ?
P3 O3 Co2 136.36(12) . . ?
C4 N2 C3 111.1(2) 2_664 . ?
C4 N2 H2NB 110(2) 2_664 . ?
C3 N2 H2NB 109(2) . . ?
C4 N2 H2NA 118(2) 2_664 . ?
C3 N2 H2NA 105(2) . . ?
H2NB N2 H2NA 102(3) . . ?
P2 O2 Co1 132.36(12) . . ?
P1 O1 Co1 133.15(12) . . ?
C1 N1 C2 113.9(3) . . ?
C1 N1 H1NB 105(2) . . ?
C2 N1 H1NB 109(2) . . ?
C1 N1 H1NA 109(2) . . ?
C2 N1 H1NA 113(2) . . ?
H1NB N1 H1NA 106(3) . . ?
N2 C4 C3 110.6(2) 2_664 . ?
N2 C4 H4A 109.5 2_664 . ?
C3 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 2_664 . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N2 C3 C4 110.8(2) . . ?
N2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N1 C2 H2C 109.5 . . ?
N1 C2 H2D 109.5 . . ?
H2C C2 H2D 109.5 . . ?
N1 C2 H2E 109.5 . . ?
H2C C2 H2E 109.5 . . ?
H2D C2 H2E 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
H1B C1 H1D 109.5 . . ?
H1C C1 H1D 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 P3 O9 Co2 92.5(2) . . . 2_665 ?
O8 P3 O9 Co2 -35.9(2) . . . 2_665 ?
O3 P3 O8 Co1 171.47(13) . . . . ?
O9 P3 O8 Co1 -58.87(18) . . . . ?
O1 Co1 O8 P3 66.20(18) . . . . ?
O7 Co1 O8 P3 -59.22(17) 2_674 . . . ?
O2 Co1 O8 P3 -175.90(15) . . . . ?
O4 P2 O7 Co1 110.40(19) . . . 2_674 ?
O2 P2 O7 Co1 -15.8(2) . . . 2_674 ?
O5 P1 O6 Co2 -53.6(2) . . . 1_565 ?
O1 P1 O6 Co2 75.9(2) . . . 1_565 ?
O1 P1 O5 Co2 -50.1(2) . . . 2_665 ?
O6 P1 O5 Co2 78.1(2) . . . 2_665 ?
O9 P3 O3 Co2 -41.0(2) . . . . ?
O8 P3 O3 Co2 88.3(2) . . . . ?
O5 Co2 O3 P3 122.64(19) 2_665 . . . ?
O9 Co2 O3 P3 -6.1(2) 2_665 . . . ?
O6 Co2 O3 P3 -109.21(19) 1_545 . . . ?
O7 P2 O2 Co1 -66.0(2) . . . . ?
O4 P2 O2 Co1 167.02(15) . . . . ?
O1 Co1 O2 P2 -26.5(2) . . . . ?
O7 Co1 O2 P2 101.36(18) 2_674 . . . ?
O8 Co1 O2 P2 -150.24(17) . . . . ?
O5 P1 O1 Co1 -40.6(2) . . . . ?
O6 P1 O1 Co1 -170.15(15) . . . . ?
O7 Co1 O1 P1 160.37(17) 2_674 . . . ?
O8 Co1 O1 P1 39.1(2) . . . . ?
O2 Co1 O1 P1 -70.88(19) . . . . ?
C4 N2 C3 C4 56.6(3) 2_664 . . . ?
N2 C4 C3 N2 -56.3(3) 2_664 . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        26.07
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.067

# Attachment 'mc2c(3D).cif'

data_Xing3
_database_code_depnum_ccdc_archive 'CCDC 729334'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'Co3 H4 O12 P4, 2(C2 H8 N)'
_chemical_formula_sum            'C4 H20 Co3 N2 O12 P4'
_chemical_formula_weight         588.89

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

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

_cell_length_a                   15.882(5)
_cell_length_b                   8.462(5)
_cell_length_c                   16.096(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 112.563(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     1997.6(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2347
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      28.56

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1180
_exptl_absorpt_coefficient_mu    2.835
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.483
_exptl_absorpt_correction_T_max  0.692
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            5936
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         28.56
_reflns_number_total             2347
_reflns_number_gt                1674
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2347
_refine_ls_number_parameters     130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.1203
_refine_ls_wR_factor_gt          0.0999
_refine_ls_goodness_of_fit_ref   0.805
_refine_ls_restrained_S_all      0.805
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.36390(3) 0.13654(5) -0.52374(3) 0.03276(17) Uani 1 1 d . . .
Co2 Co 0.5000 0.12672(8) -0.2500 0.03138(19) Uani 1 2 d S . .
P1 P 0.15253(6) 0.13676(11) -0.63666(6) 0.0329(2) Uani 1 1 d . . .
P2 P 0.47982(6) -0.12988(10) -0.40078(6) 0.0308(2) Uani 1 1 d . . .
O1 O 0.1113(2) 0.2488(4) -0.71534(18) 0.0556(8) Uani 1 1 d . . .
O2 O 0.24815(19) 0.0965(4) -0.62433(18) 0.0539(8) Uani 1 1 d . . .
O3 O 0.3604(2) 0.3101(4) -0.44642(18) 0.0481(7) Uani 1 1 d . . .
O4 O 0.39151(18) -0.0807(3) -0.47636(18) 0.0436(6) Uani 1 1 d . . .
O5 O 0.52557(18) 0.0081(4) -0.34059(18) 0.0515(7) Uani 1 1 d . . .
O6 O 0.54381(19) -0.2151(3) -0.4346(2) 0.0466(7) Uani 1 1 d . . .
N1 N 0.3376(3) -0.2831(4) -0.6358(3) 0.0444(8) Uani 1 1 d . . .
H1NB H 0.351(3) -0.215(5) -0.592(3) 0.045(12) Uiso 1 1 d . . .
H1NA H 0.352(3) -0.249(6) -0.676(4) 0.065(16) Uiso 1 1 d . . .
C1 C 0.2379(4) -0.3061(7) -0.6683(4) 0.0748(15) Uani 1 1 d . . .
H1A H 0.2076 -0.2068 -0.6883 0.112 Uiso 1 1 calc R . .
H1B H 0.2224 -0.3467 -0.6203 0.112 Uiso 1 1 calc R . .
H1C H 0.2188 -0.3798 -0.7174 0.112 Uiso 1 1 calc R . .
C2 C 0.3896(4) -0.4296(6) -0.6031(3) 0.0666(14) Uani 1 1 d . . .
H2A H 0.4537 -0.4074 -0.5826 0.100 Uiso 1 1 calc R . .
H2B H 0.3731 -0.5055 -0.6510 0.100 Uiso 1 1 calc R . .
H2C H 0.3760 -0.4716 -0.5542 0.100 Uiso 1 1 calc R . .
H1 H 0.110(3) 0.006(5) -0.656(3) 0.054(12) Uiso 1 1 d . . .
H2 H 0.458(3) -0.237(5) -0.353(3) 0.051(12) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0297(3) 0.0387(3) 0.0316(3) 0.0009(2) 0.0136(2) 0.00805(19)
Co2 0.0269(3) 0.0426(4) 0.0238(3) 0.000 0.0088(3) 0.000
P1 0.0314(5) 0.0384(5) 0.0296(5) -0.0040(4) 0.0125(4) 0.0049(4)
P2 0.0316(5) 0.0346(5) 0.0316(5) 0.0047(3) 0.0180(4) 0.0049(3)
O1 0.0538(18) 0.079(2) 0.0395(15) 0.0137(15) 0.0238(14) 0.0310(16)
O2 0.0359(15) 0.083(2) 0.0365(15) -0.0125(15) 0.0069(12) 0.0160(14)
O3 0.067(2) 0.0500(16) 0.0388(15) 0.0005(12) 0.0327(14) 0.0114(14)
O4 0.0381(15) 0.0411(14) 0.0458(15) 0.0032(12) 0.0097(12) 0.0035(11)
O5 0.0416(15) 0.0632(19) 0.0515(17) -0.0181(15) 0.0198(13) 0.0012(14)
O6 0.0516(17) 0.0386(15) 0.0674(19) -0.0002(13) 0.0426(15) 0.0047(12)
N1 0.056(2) 0.043(2) 0.042(2) -0.0034(16) 0.0273(17) -0.0080(16)
C1 0.056(3) 0.083(4) 0.097(4) -0.009(3) 0.043(3) -0.006(3)
C2 0.075(4) 0.064(3) 0.057(3) 0.010(2) 0.021(3) 0.016(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 1.939(3) . ?
Co1 O6 1.948(3) 5_654 ?
Co1 O2 1.957(3) . ?
Co1 O4 1.974(3) . ?
Co2 O5 1.937(3) 2_654 ?
Co2 O5 1.937(3) . ?
Co2 O1 1.947(3) 7_554 ?
Co2 O1 1.947(3) 8_556 ?
P1 O2 1.494(3) . ?
P1 O3 1.498(3) 7_554 ?
P1 O1 1.515(3) . ?
P1 H1 1.27(4) . ?
P2 O6 1.508(3) . ?
P2 O5 1.513(3) . ?
P2 O4 1.520(3) . ?
P2 H2 1.31(4) . ?
O1 Co2 1.947(3) 7_554 ?
O3 P1 1.498(3) 7_554 ?
O6 Co1 1.948(3) 5_654 ?
N1 C2 1.471(6) . ?
N1 C1 1.478(6) . ?
N1 H1NB 0.87(5) . ?
N1 H1NA 0.82(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 O6 99.96(12) . 5_654 ?
O3 Co1 O2 114.40(13) . . ?
O6 Co1 O2 111.48(13) 5_654 . ?
O3 Co1 O4 120.93(12) . . ?
O6 Co1 O4 111.46(12) 5_654 . ?
O2 Co1 O4 99.05(13) . . ?
O5 Co2 O5 117.59(19) 2_654 . ?
O5 Co2 O1 93.80(13) 2_654 7_554 ?
O5 Co2 O1 119.62(12) . 7_554 ?
O5 Co2 O1 119.62(12) 2_654 8_556 ?
O5 Co2 O1 93.80(13) . 8_556 ?
O1 Co2 O1 114.5(2) 7_554 8_556 ?
O2 P1 O3 115.52(17) . 7_554 ?
O2 P1 O1 110.17(18) . . ?
O3 P1 O1 113.27(17) 7_554 . ?
O2 P1 H1 104.8(18) . . ?
O3 P1 H1 103.6(18) 7_554 . ?
O1 P1 H1 108.7(18) . . ?
O6 P2 O5 112.06(16) . . ?
O6 P2 O4 112.63(17) . . ?
O5 P2 O4 111.70(16) . . ?
O6 P2 H2 104.4(19) . . ?
O5 P2 H2 109.1(19) . . ?
O4 P2 H2 106.5(19) . . ?
P1 O1 Co2 129.16(18) . 7_554 ?
P1 O2 Co1 130.89(17) . . ?
P1 O3 Co1 148.0(2) 7_554 . ?
P2 O4 Co1 124.36(17) . . ?
P2 O5 Co2 133.94(18) . . ?
P2 O6 Co1 131.42(17) . 5_654 ?
C2 N1 C1 113.2(4) . . ?
C2 N1 H1NB 110(3) . . ?
C1 N1 H1NB 106(3) . . ?
C2 N1 H1NA 107(4) . . ?
C1 N1 H1NA 111(4) . . ?
H1NB N1 H1NA 111(5) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 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
O2 P1 O1 Co2 -167.0(2) . . . 7_554 ?
O3 P1 O1 Co2 -35.9(3) 7_554 . . 7_554 ?
O3 P1 O2 Co1 -12.7(4) 7_554 . . . ?
O1 P1 O2 Co1 117.2(3) . . . . ?
O3 Co1 O2 P1 -22.5(3) . . . . ?
O6 Co1 O2 P1 -135.0(3) 5_654 . . . ?
O4 Co1 O2 P1 107.5(3) . . . . ?
O6 Co1 O3 P1 -146.9(4) 5_654 . . 7_554 ?
O2 Co1 O3 P1 93.9(4) . . . 7_554 ?
O4 Co1 O3 P1 -24.3(4) . . . 7_554 ?
O6 P2 O4 Co1 -102.8(2) . . . . ?
O5 P2 O4 Co1 24.3(3) . . . . ?
O3 Co1 O4 P2 -60.2(2) . . . . ?
O6 Co1 O4 P2 56.6(2) 5_654 . . . ?
O2 Co1 O4 P2 174.1(2) . . . . ?
O6 P2 O5 Co2 -159.2(2) . . . . ?
O4 P2 O5 Co2 73.3(3) . . . . ?
O5 Co2 O5 P2 48.0(2) 2_654 . . . ?
O1 Co2 O5 P2 -64.5(3) 7_554 . . . ?
O1 Co2 O5 P2 174.4(3) 8_556 . . . ?
O5 P2 O6 Co1 -40.1(3) . . . 5_654 ?
O4 P2 O6 Co1 86.8(3) . . . 5_654 ?

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
N1 H1NB O4 0.87(5) 2.06(5) 2.928(5) 172(4) .
N1 H1NA O1 0.82(5) 2.04(5) 2.821(5) 159(5) 4_543

_diffrn_measured_fraction_theta_max 0.918
_diffrn_reflns_theta_full        28.56
_diffrn_measured_fraction_theta_full 0.97
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.076



