# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H16 Co N2 O14 P4'
_chemical_formula_sum            'C10 H16 Co N2 O14 P4'
_chemical_formula_weight         571.06

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   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_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                   9.151(2)
_cell_length_b                   8.6680(10)
_cell_length_c                   11.631(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.980(10)
_cell_angle_gamma                90.00
_cell_volume                     917.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1773
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      29.35

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      2.06
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_density_method    floatation
_exptl_crystal_F_000             578
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7722
_exptl_absorpt_correction_T_max  0.7988
_exptl_absorpt_process_details   
;
Oxford Diffraction Poland (2006). CrysAlis Red, Version 171.32.6
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KUMA KM-4 with area CCD detector'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12177
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.70
_diffrn_reflns_theta_max         29.35
_reflns_number_total             2364
_reflns_number_gt                1773
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
Oxford Diffraction Poland (2006). CrysAlis CCD, Version 171.32.6
;
_computing_cell_refinement       
;
Oxford Diffraction Poland (2006). CrysAlis Red, Version 171.32.6
;
_computing_data_reduction        
;
Oxford Diffraction Poland (2006). CrysAlis Red, Version 171.32.6
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
Brandenburg & Putz (2006). Diamond 3.0. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0360P)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         2364
_refine_ls_number_parameters     157
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0611
_refine_ls_wR_factor_gt          0.0552
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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
Co Co 0.0000 0.0000 0.0000 0.01531(9) Uani 1 2 d S . .
N1 N 0.55838(16) -0.27391(17) 0.03769(12) 0.0212(3) Uani 1 1 d . . .
H1N H 0.579(2) -0.278(2) 0.1074(17) 0.025 Uiso 1 1 d . . .
C2 C 0.44272(19) -0.1903(2) -0.00648(14) 0.0191(4) Uani 1 1 d . . .
H2 H 0.3897 -0.1318 0.0418 0.023 Uiso 1 1 calc R . .
C3 C 0.40285(16) -0.19155(18) -0.12454(14) 0.0152(3) Uani 1 1 d . . .
C4 C 0.48545(17) -0.28050(17) -0.19384(14) 0.0152(3) Uani 1 1 d . . .
H4 H 0.4612 -0.2810 -0.2735 0.018 Uiso 1 1 calc R . .
C5 C 0.60383(17) -0.36872(18) -0.14588(14) 0.0170(3) Uani 1 1 d . . .
C6 C 0.63835(19) -0.3606(2) -0.02692(14) 0.0217(4) Uani 1 1 d . . .
H6 H 0.7179 -0.4162 0.0080 0.026 Uiso 1 1 calc R . .
P3 P 0.23809(4) -0.09417(5) -0.18547(4) 0.01406(10) Uani 1 1 d . . .
O31 O 0.18550(12) 0.00823(12) -0.09570(10) 0.0195(3) Uani 1 1 d . . .
O32 O 0.13642(12) -0.22024(12) -0.23514(9) 0.0190(3) Uani 1 1 d . . .
O33 O 0.28572(13) -0.00417(13) -0.29231(10) 0.0200(3) Uani 1 1 d D . .
H33 H 0.307(2) 0.0854(13) -0.2751(16) 0.030 Uiso 1 1 d D . .
P5 P 0.71432(4) -0.48951(5) -0.23095(4) 0.01483(10) Uani 1 1 d . . .
O51 O 0.63791(14) -0.50555(14) -0.34933(10) 0.0256(3) Uani 1 1 d . . .
O52 O 0.74953(13) -0.63428(13) -0.16327(10) 0.0240(3) Uani 1 1 d . . .
O53 O 0.86044(13) -0.39258(14) -0.23211(11) 0.0259(3) Uani 1 1 d D . .
H53 H 0.847(2) -0.3053(14) -0.2565(17) 0.039 Uiso 1 1 d D . .
O1W O 0.01061(15) -0.25023(16) 0.00494(11) 0.0275(3) Uani 1 1 d D . .
H1W H 0.0832(16) -0.293(2) 0.0407(17) 0.041 Uiso 1 1 d D . .
H2W H 0.009(2) -0.290(2) -0.0593(11) 0.041 Uiso 1 1 d 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
Co 0.01552(16) 0.01716(17) 0.01321(16) 0.00011(13) 0.00134(12) 0.00154(13)
N1 0.0262(8) 0.0253(8) 0.0109(7) -0.0003(7) -0.0034(6) 0.0019(6)
C2 0.0214(8) 0.0202(8) 0.0162(8) -0.0005(7) 0.0044(7) -0.0004(7)
C3 0.0151(8) 0.0142(8) 0.0163(8) 0.0013(6) 0.0017(6) -0.0029(6)
C4 0.0169(8) 0.0175(8) 0.0113(8) 0.0000(6) 0.0013(6) -0.0006(6)
C5 0.0166(7) 0.0166(8) 0.0176(8) 0.0012(7) 0.0006(7) -0.0001(7)
C6 0.0210(8) 0.0241(9) 0.0188(9) 0.0035(7) -0.0034(7) 0.0029(7)
P3 0.01446(19) 0.0145(2) 0.0131(2) -0.00078(17) 0.00114(15) 0.00104(16)
O31 0.0180(6) 0.0220(6) 0.0189(6) -0.0044(5) 0.0039(5) 0.0024(5)
O32 0.0207(6) 0.0174(6) 0.0180(6) -0.0019(5) -0.0013(5) -0.0012(5)
O33 0.0276(6) 0.0165(6) 0.0164(6) 0.0003(5) 0.0035(5) -0.0012(5)
P5 0.0141(2) 0.0148(2) 0.0154(2) -0.00035(17) 0.00113(16) 0.00159(16)
O51 0.0253(6) 0.0328(8) 0.0178(6) -0.0041(5) -0.0016(5) 0.0022(6)
O52 0.0294(7) 0.0178(6) 0.0249(7) 0.0021(5) 0.0025(5) 0.0043(5)
O53 0.0183(6) 0.0229(7) 0.0369(8) 0.0014(6) 0.0054(5) -0.0023(5)
O1W 0.0338(7) 0.0242(7) 0.0244(7) -0.0010(6) 0.0024(6) 0.0039(6)

_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
Co O51 2.0507(12) 4_556 ?
Co O51 2.0507(12) 2_554 ?
Co O31 2.1258(12) 3 ?
Co O31 2.1258(12) . ?
Co O1W 2.1717(14) 3 ?
Co O1W 2.1717(14) . ?
N1 C6 1.334(2) . ?
N1 C2 1.340(2) . ?
N1 H1N 0.815(19) . ?
C2 C3 1.384(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(2) . ?
C3 P3 1.8070(16) . ?
C4 C5 1.394(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(2) . ?
C5 P5 1.8182(17) . ?
C6 H6 0.9300 . ?
P3 O31 1.4881(12) . ?
P3 O32 1.5105(11) . ?
P3 O33 1.5671(12) . ?
O33 H33 0.819(9) . ?
P5 O51 1.4843(12) . ?
P5 O52 1.4984(12) . ?
P5 O53 1.5805(13) . ?
O51 Co 2.0507(12) 2_544 ?
O53 H53 0.813(9) . ?
O1W H1W 0.834(9) . ?
O1W H2W 0.821(9) . ?

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
O51 Co O51 180.00(4) 4_556 2_554 ?
O51 Co O31 90.41(5) 4_556 3 ?
O51 Co O31 89.59(5) 2_554 3 ?
O51 Co O31 89.59(5) 4_556 . ?
O51 Co O31 90.41(5) 2_554 . ?
O31 Co O31 180.00(8) 3 . ?
O51 Co O1W 91.21(5) 4_556 3 ?
O51 Co O1W 88.79(5) 2_554 3 ?
O31 Co O1W 90.65(5) 3 3 ?
O31 Co O1W 89.35(5) . 3 ?
O51 Co O1W 88.80(5) 4_556 . ?
O51 Co O1W 91.20(5) 2_554 . ?
O31 Co O1W 89.35(5) 3 . ?
O31 Co O1W 90.65(5) . . ?
O1W Co O1W 180.00(7) 3 . ?
C6 N1 C2 123.13(15) . . ?
C6 N1 H1N 116.9(14) . . ?
C2 N1 H1N 119.9(14) . . ?
N1 C2 C3 119.48(16) . . ?
N1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 118.40(15) . . ?
C2 C3 P3 120.56(13) . . ?
C4 C3 P3 120.81(12) . . ?
C3 C4 C5 121.18(15) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 117.24(15) . . ?
C6 C5 P5 119.31(12) . . ?
C4 C5 P5 123.44(12) . . ?
N1 C6 C5 120.56(15) . . ?
N1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
O31 P3 O32 117.94(7) . . ?
O31 P3 O33 113.36(7) . . ?
O32 P3 O33 105.55(6) . . ?
O31 P3 C3 108.73(7) . . ?
O32 P3 C3 105.52(7) . . ?
O33 P3 C3 104.71(7) . . ?
P3 O31 Co 132.97(7) . . ?
P3 O33 H33 110.9(14) . . ?
O51 P5 O52 117.62(7) . . ?
O51 P5 O53 111.05(7) . . ?
O52 P5 O53 108.29(7) . . ?
O51 P5 C5 108.89(7) . . ?
O52 P5 C5 107.32(7) . . ?
O53 P5 C5 102.56(7) . . ?
P5 O51 Co 168.23(8) . 2_544 ?
P5 O53 H53 113.4(16) . . ?
Co O1W H1W 119.4(15) . . ?
Co O1W H2W 113.3(16) . . ?
H1W O1W H2W 102(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N O32 0.815(19) 1.851(19) 2.6648(19) 177(2) 4_656
O33 H33 O32 0.819(9) 1.764(10) 2.5728(16) 169(2) 2_554
O53 H53 O52 0.813(9) 1.916(12) 2.6929(17) 159(2) 2_654
O1W H1W O52 0.834(9) 2.078(11) 2.8929(18) 166(2) 3_645
O1W H2W O53 0.821(9) 2.474(14) 3.1973(19) 147(2) 1_455
O1W H2W O32 0.821(9) 2.528(17) 3.1400(18) 132.3(19) .

_diffrn_measured_fraction_theta_max 0.939
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.069
_exptl_crystal_preparation       'Magnetic properties'
_database_code_depnum_ccdc_archive 'CCDC 1018369'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H16 N2 O14 P4 Zn'
_chemical_formula_sum            'C10 H16 N2 O14 P4 Zn'
_chemical_formula_weight         577.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn '

loop_
_symmetry_equiv_pos_as_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                   9.1826(18)
_cell_length_b                   8.6841(17)
_cell_length_c                   11.656(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.31(3)
_cell_angle_gamma                90.00
_cell_volume                     923.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1966
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      29.20

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      2.07
_exptl_crystal_density_diffrn    2.076
_exptl_crystal_density_method    floatation
_exptl_crystal_F_000             584
_exptl_absorpt_coefficient_mu    1.758
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6488
_exptl_absorpt_correction_T_max  0.7816
_exptl_absorpt_process_details   
;
Oxford Diffraction Poland (2006). CrysAlis Red, Version 171.32.6
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KUMA KM-4 with area CCD detector'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12006
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         29.20
_reflns_number_total             2357
_reflns_number_gt                1966
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
Oxford Diffraction Poland (2006). CrysAlis CCD, Version 171.32.6
;
_computing_cell_refinement       
;
Oxford Diffraction Poland (2006). CrysAlis Red, Version 171.32.6
;
_computing_data_reduction        
;
Oxford Diffraction Poland (2006). CrysAlis Red, Version 171.32.6
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
Brandenburg & Putz (2006). Diamond 3.0. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0360P)²+0.7230P] 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         2357
_refine_ls_number_parameters     154
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0701
_refine_ls_wR_factor_gt          0.0666
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.0000 0.0000 0.0000 0.01778(10) Uani 1 2 d S . .
N1 N 0.55916(19) -0.2751(2) 0.03818(14) 0.0205(4) Uani 1 1 d . . .
H1N H 0.5831 -0.2731 0.1116 0.025 Uiso 1 1 calc R . .
C2 C 0.4431(2) -0.1915(2) -0.00667(16) 0.0187(4) Uani 1 1 d . . .
H2 H 0.3897 -0.1340 0.0415 0.022 Uiso 1 1 calc R . .
C3 C 0.40375(19) -0.1915(2) -0.12477(15) 0.0148(4) Uani 1 1 d . . .
C4 C 0.4858(2) -0.2808(2) -0.19427(16) 0.0161(4) Uani 1 1 d . . .
H4 H 0.4612 -0.2815 -0.2738 0.019 Uiso 1 1 calc R . .
C5 C 0.6040(2) -0.3685(2) -0.14576(16) 0.0165(4) Uani 1 1 d . . .
C6 C 0.6386(2) -0.3612(2) -0.02678(17) 0.0212(4) Uani 1 1 d . . .
H6 H 0.7179 -0.4169 0.0080 0.025 Uiso 1 1 calc R . .
P3 P 0.23894(5) -0.09355(5) -0.18533(4) 0.01373(11) Uani 1 1 d . . .
O31 O 0.18741(15) 0.00937(15) -0.09518(12) 0.0198(3) Uani 1 1 d . . .
O32 O 0.13676(15) -0.21943(15) -0.23500(11) 0.0188(3) Uani 1 1 d . . .
O33 O 0.28633(17) -0.00385(15) -0.29212(12) 0.0200(3) Uani 1 1 d D . .
H33 H 0.320(3) 0.0820(16) -0.278(2) 0.030 Uiso 1 1 d D . .
P5 P 0.71429(5) -0.48881(5) -0.23059(4) 0.01484(11) Uani 1 1 d . . .
O51 O 0.63791(18) -0.50534(17) -0.34900(13) 0.0257(3) Uani 1 1 d . . .
O52 O 0.75054(16) -0.63411(16) -0.16330(12) 0.0233(3) Uani 1 1 d . . .
O53 O 0.86013(16) -0.39163(17) -0.23133(14) 0.0264(3) Uani 1 1 d D . .
H53 H 0.842(3) -0.3060(17) -0.256(2) 0.040 Uiso 1 1 d D . .
O1W O 0.01087(18) -0.2514(2) 0.00532(13) 0.0273(3) Uani 1 1 d D . .
H1W H 0.085(2) -0.288(3) 0.040(2) 0.041 Uiso 1 1 d D . .
H2W H 0.012(3) -0.280(3) -0.0609(12) 0.041 Uiso 1 1 d 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
Zn 0.02001(17) 0.01824(17) 0.01487(16) 0.00020(12) 0.00104(12) 0.00132(12)
N1 0.0274(9) 0.0228(9) 0.0104(7) 0.0001(6) -0.0023(6) 0.0025(7)
C2 0.0229(9) 0.0181(9) 0.0151(9) -0.0010(7) 0.0021(7) 0.0005(8)
C3 0.0171(8) 0.0132(8) 0.0136(8) -0.0006(7) -0.0001(7) -0.0009(7)
C4 0.0194(9) 0.0156(9) 0.0133(8) -0.0011(7) 0.0010(7) -0.0006(7)
C5 0.0187(9) 0.0141(9) 0.0168(9) 0.0003(7) 0.0014(7) 0.0001(7)
C6 0.0230(10) 0.0230(10) 0.0168(9) 0.0020(8) -0.0018(8) 0.0041(8)
P3 0.0162(2) 0.0121(2) 0.0126(2) -0.00170(17) 0.00058(17) 0.00137(18)
O31 0.0225(7) 0.0188(7) 0.0184(7) -0.0053(5) 0.0038(6) 0.0019(5)
O32 0.0221(7) 0.0160(7) 0.0176(7) -0.0016(5) -0.0014(5) -0.0016(5)
O33 0.0299(8) 0.0151(7) 0.0152(6) 0.0011(5) 0.0028(6) -0.0017(6)
P5 0.0162(2) 0.0129(2) 0.0153(2) 0.00077(18) 0.00151(18) 0.00158(18)
O51 0.0286(8) 0.0303(9) 0.0176(7) -0.0027(6) -0.0005(6) 0.0033(6)
O52 0.0298(8) 0.0149(7) 0.0250(8) 0.0035(6) 0.0017(6) 0.0047(6)
O53 0.0198(7) 0.0213(8) 0.0387(9) 0.0012(7) 0.0061(6) -0.0031(6)
O1W 0.0343(8) 0.0245(8) 0.0228(8) -0.0016(6) 0.0021(7) 0.0024(7)

_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
Zn O51 2.0526(16) 2_554 ?
Zn O51 2.0526(16) 4_556 ?
Zn O31 2.1490(15) . ?
Zn O31 2.1490(15) 3 ?
Zn O1W 2.1858(18) . ?
Zn O1W 2.1858(18) 3 ?
N1 C6 1.336(3) . ?
N1 C2 1.347(3) . ?
N1 H1N 0.8600 . ?
C2 C3 1.384(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.400(3) . ?
C3 P3 1.8104(19) . ?
C4 C5 1.394(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(3) . ?
C5 P5 1.821(2) . ?
C6 H6 0.9300 . ?
P3 O31 1.4954(14) . ?
P3 O32 1.5136(14) . ?
P3 O33 1.5699(15) . ?
O33 H33 0.818(10) . ?
P5 O51 1.4848(16) . ?
P5 O52 1.5034(14) . ?
P5 O53 1.5837(15) . ?
O51 Zn 2.0526(16) 2_544 ?
O53 H53 0.810(10) . ?
O1W H1W 0.819(10) . ?
O1W H2W 0.812(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
O51 Zn O51 180.00(8) 2_554 4_556 ?
O51 Zn O31 90.68(6) 2_554 . ?
O51 Zn O31 89.32(6) 4_556 . ?
O51 Zn O31 89.32(6) 2_554 3 ?
O51 Zn O31 90.68(6) 4_556 3 ?
O31 Zn O31 180.00(9) . 3 ?
O51 Zn O1W 91.36(6) 2_554 . ?
O51 Zn O1W 88.64(6) 4_556 . ?
O31 Zn O1W 90.90(6) . . ?
O31 Zn O1W 89.10(6) 3 . ?
O51 Zn O1W 88.64(6) 2_554 3 ?
O51 Zn O1W 91.36(6) 4_556 3 ?
O31 Zn O1W 89.10(6) . 3 ?
O31 Zn O1W 90.90(6) 3 3 ?
O1W Zn O1W 180.0 . 3 ?
C6 N1 C2 122.65(17) . . ?
C6 N1 H1N 118.7 . . ?
C2 N1 H1N 118.7 . . ?
N1 C2 C3 119.67(18) . . ?
N1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 118.50(17) . . ?
C2 C3 P3 120.23(15) . . ?
C4 C3 P3 120.99(13) . . ?
C5 C4 C3 120.84(17) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 117.53(18) . . ?
C6 C5 P5 119.23(15) . . ?
C4 C5 P5 123.24(14) . . ?
N1 C6 C5 120.79(18) . . ?
N1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
O31 P3 O32 118.01(8) . . ?
O31 P3 O33 113.40(8) . . ?
O32 P3 O33 105.62(8) . . ?
O31 P3 C3 108.81(8) . . ?
O32 P3 C3 105.44(8) . . ?
O33 P3 C3 104.46(8) . . ?
P3 O31 Zn 132.32(8) . . ?
P3 O33 H33 115.1(18) . . ?
O51 P5 O52 117.30(9) . . ?
O51 P5 O53 111.09(9) . . ?
O52 P5 O53 108.13(9) . . ?
O51 P5 C5 109.03(9) . . ?
O52 P5 C5 107.62(9) . . ?
O53 P5 C5 102.61(9) . . ?
P5 O51 Zn 168.15(10) . 2_544 ?
P5 O53 H53 110(2) . . ?
Zn O1W H1W 116(2) . . ?
Zn O1W H2W 107(2) . . ?
H1W O1W H2W 105(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N O32 0.86 1.80 2.663(2) 177(2) 4_656
O33 H33 O32 0.818(10) 1.772(11) 2.579(2) 169(3) 2_554
O53 H53 O52 0.809(10) 1.911(13) 2.696(2) 163(3) 2_654
O1W H1W O52 0.819(10) 2.078(12) 2.880(2) 166(3) 3_645
O1W H2W O53 0.812(10) 2.495(19) 3.189(2) 144(3) 1_455
O1W H2W O32 0.812(10) 2.49(2) 3.158(2) 140(3) .


_diffrn_measured_fraction_theta_max 0.942
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.068
_database_code_depnum_ccdc_archive 'CCDC 1018370'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H16 Cd N2 O14 P4'
_chemical_formula_sum            'C10 H16 Cd N2 O14 P4'
_chemical_formula_weight         624.53

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn '

loop_
_symmetry_equiv_pos_as_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                   9.331(2)
_cell_length_b                   8.663(1)
_cell_length_c                   11.793(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.330(10)
_cell_angle_gamma                90.00
_cell_volume                     947.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1323
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      29.39

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      2.18
_exptl_crystal_density_diffrn    2.189
_exptl_crystal_density_method    floatation
_exptl_crystal_F_000             620
_exptl_absorpt_coefficient_mu    1.570
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6912
_exptl_absorpt_correction_T_max  0.7722
_exptl_absorpt_process_details   
;
Oxford Diffraction Poland (2006). CrysAlis Red, Version 171.32.6
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KUMA KM-4 with area CCD detector'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11855
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_sigmaI/netI    0.1215
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         29.39
_reflns_number_total             2417
_reflns_number_gt                1323
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
Oxford Diffraction Poland (2006). CrysAlis CCD, Version 171.32.6
;
_computing_cell_refinement       
;
Oxford Diffraction Poland (2006). CrysAlis Red, Version 171.32.6
;
_computing_data_reduction        
;
Oxford Diffraction Poland (2006). CrysAlis Red, Version 171.32.6
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
Brandenburg & Putz (2006). Diamond 3.0. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0320P)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         2417
_refine_ls_number_parameters     154
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.0836
_refine_ls_wR_factor_gt          0.0657
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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
Cd Cd 0.0000 0.0000 0.0000 0.02477(15) Uani 1 2 d S . .
N1 N 0.5516(4) -0.2709(5) 0.0359(3) 0.0294(10) Uani 1 1 d . . .
H1N H 0.5724 -0.2675 0.1088 0.035 Uiso 1 1 calc R . .
C2 C 0.4366(5) -0.1918(5) -0.0104(4) 0.0265(11) Uani 1 1 d . . .
H2 H 0.3797 -0.1380 0.0362 0.032 Uiso 1 1 calc R . .
C3 C 0.4024(4) -0.1900(5) -0.1271(3) 0.0209(10) Uani 1 1 d . . .
C4 C 0.4899(4) -0.2749(5) -0.1899(4) 0.0218(10) Uani 1 1 d . . .
H4 H 0.4700 -0.2742 -0.2690 0.026 Uiso 1 1 calc R . .
C5 C 0.6050(4) -0.3610(5) -0.1425(3) 0.0240(10) Uani 1 1 d . . .
C6 C 0.6346(5) -0.3537(5) -0.0240(4) 0.0263(11) Uani 1 1 d . . .
H6 H 0.7129 -0.4072 0.0125 0.032 Uiso 1 1 calc R . .
P3 P 0.24300(12) -0.09111(14) -0.18963(9) 0.0208(3) Uani 1 1 d . . .
O31 O 0.1937(3) 0.0141(4) -0.1018(2) 0.0252(7) Uani 1 1 d . . .
O32 O 0.1399(3) -0.2159(3) -0.2392(2) 0.0249(7) Uani 1 1 d . . .
O33 O 0.2940(3) -0.0040(3) -0.2942(2) 0.0250(7) Uani 1 1 d D . .
H33 H 0.299(5) 0.0865(18) -0.276(4) 0.038 Uiso 1 1 d D . .
P5 P 0.72132(11) -0.47920(14) -0.22328(9) 0.0222(3) Uani 1 1 d . . .
O51 O 0.6513(3) -0.4988(4) -0.3410(2) 0.0404(8) Uani 1 1 d . . .
O52 O 0.7592(3) -0.6231(4) -0.1572(2) 0.0351(8) Uani 1 1 d . . .
O53 O 0.8614(3) -0.3788(4) -0.2223(3) 0.0382(8) Uani 1 1 d D . .
H53 H 0.832(6) -0.308(4) -0.265(4) 0.057 Uiso 1 1 d D . .
O1W O 0.0120(4) -0.2698(4) 0.0042(3) 0.0370(8) Uani 1 1 d D . .
H1W H 0.086(3) -0.299(6) 0.043(4) 0.056 Uiso 1 1 d D . .
H2W H 0.014(5) -0.325(5) -0.052(3) 0.056 Uiso 1 1 d 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
Cd 0.0235(3) 0.0284(3) 0.0228(3) 0.0018(3) 0.00472(18) 0.0023(3)
N1 0.035(2) 0.038(3) 0.0162(19) -0.006(2) 0.0055(18) 0.001(2)
C2 0.025(2) 0.024(3) 0.030(3) 0.004(2) 0.003(2) 0.002(2)
C3 0.024(2) 0.024(2) 0.015(2) 0.002(2) 0.0021(18) -0.001(2)
C4 0.024(2) 0.016(2) 0.027(3) -0.001(2) 0.005(2) -0.0040(19)
C5 0.017(2) 0.031(3) 0.025(3) -0.001(2) 0.0027(19) 0.002(2)
C6 0.028(3) 0.027(3) 0.023(3) -0.002(2) -0.002(2) 0.002(2)
P3 0.0229(6) 0.0211(7) 0.0189(6) 0.0007(5) 0.0048(5) 0.0016(5)
O31 0.0234(15) 0.0276(18) 0.0252(15) -0.0126(15) 0.0054(12) 0.0052(15)
O32 0.0268(18) 0.0171(17) 0.0297(18) -0.0003(14) -0.0015(14) -0.0032(13)
O33 0.0363(17) 0.0207(16) 0.0190(15) -0.0020(17) 0.0071(13) 0.0066(19)
P5 0.0192(6) 0.0258(8) 0.0212(6) -0.0008(6) 0.0009(5) 0.0004(5)
O51 0.0345(18) 0.060(2) 0.0251(17) -0.0129(19) -0.0053(14) 0.0106(19)
O52 0.051(2) 0.0227(19) 0.0339(19) 0.0118(16) 0.0136(16) 0.0140(16)
O53 0.0283(19) 0.038(2) 0.050(2) -0.0034(18) 0.0138(16) -0.0072(17)
O1W 0.042(2) 0.031(2) 0.038(2) -0.002(2) 0.0051(17) 0.0054(19)

_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
Cd O51 2.220(3) 4_556 ?
Cd O51 2.220(3) 2_554 ?
Cd O31 2.281(3) 3 ?
Cd O31 2.281(3) . ?
Cd O1W 2.340(3) 3 ?
Cd O1W 2.340(3) . ?
N1 C6 1.318(5) . ?
N1 C2 1.338(5) . ?
N1 H1N 0.8600 . ?
C2 C3 1.378(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(6) . ?
C3 P3 1.802(4) . ?
C4 C5 1.375(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(5) . ?
C5 P5 1.834(4) . ?
C6 H6 0.9300 . ?
P3 O31 1.490(3) . ?
P3 O32 1.521(3) . ?
P3 O33 1.564(3) . ?
O33 H33 0.815(10) . ?
P5 O51 1.477(3) . ?
P5 O52 1.492(3) . ?
P5 O53 1.569(3) . ?
P5 H53 1.91(5) . ?
O51 Cd 2.220(3) 2_544 ?
O53 H53 0.823(10) . ?
O1W H1W 0.825(10) . ?
O1W H2W 0.820(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
O51 Cd O51 180.00(9) 4_556 2_554 ?
O51 Cd O31 91.26(10) 4_556 3 ?
O51 Cd O31 88.74(10) 2_554 3 ?
O51 Cd O31 88.74(10) 4_556 . ?
O51 Cd O31 91.26(10) 2_554 . ?
O31 Cd O31 180.0(2) 3 . ?
O51 Cd O1W 92.70(12) 4_556 3 ?
O51 Cd O1W 87.30(12) 2_554 3 ?
O31 Cd O1W 91.49(12) 3 3 ?
O31 Cd O1W 88.51(12) . 3 ?
O51 Cd O1W 87.30(12) 4_556 . ?
O51 Cd O1W 92.70(12) 2_554 . ?
O31 Cd O1W 88.51(12) 3 . ?
O31 Cd O1W 91.49(12) . . ?
O1W Cd O1W 180.00(19) 3 . ?
C6 N1 C2 123.5(4) . . ?
C6 N1 H1N 118.2 . . ?
C2 N1 H1N 118.2 . . ?
N1 C2 C3 120.0(4) . . ?
N1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 116.5(4) . . ?
C4 C3 P3 123.1(3) . . ?
C2 C3 P3 120.3(3) . . ?
C5 C4 C3 123.7(4) . . ?
C5 C4 H4 118.2 . . ?
C3 C4 H4 118.2 . . ?
C4 C5 C6 116.3(4) . . ?
C4 C5 P5 124.9(3) . . ?
C6 C5 P5 118.8(3) . . ?
N1 C6 C5 119.9(4) . . ?
N1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
O31 P3 O32 118.13(17) . . ?
O31 P3 O33 113.41(17) . . ?
O32 P3 O33 105.93(16) . . ?
O31 P3 C3 108.07(18) . . ?
O32 P3 C3 106.15(18) . . ?
O33 P3 C3 104.06(18) . . ?
P3 O31 Cd 131.02(18) . . ?
P3 O33 H33 105(3) . . ?
O51 P5 O52 116.7(2) . . ?
O51 P5 O53 110.66(19) . . ?
O52 P5 O53 108.04(18) . . ?
O51 P5 C5 109.05(18) . . ?
O52 P5 C5 108.34(18) . . ?
O53 P5 C5 103.1(2) . . ?
O51 P5 H53 92.6(13) . . ?
O52 P5 H53 133.0(11) . . ?
O53 P5 H53 25.1(10) . . ?
C5 P5 H53 93.8(16) . . ?
P5 O51 Cd 165.63(19) . 2_544 ?
P5 O53 H53 101(4) . . ?
Cd O1W H1W 111(4) . . ?
Cd O1W H2W 125(4) . . ?
H1W O1W H2W 100(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
N1 H1N O32 0.86 1.84 2.691(5) 170.5 4_656
O33 H33 O32 0.815(10) 1.807(18) 2.591(4) 161(5) 2_554
O53 H53 O52 0.823(10) 1.989(16) 2.801(5) 169(6) 2_654
O1W H1W O52 0.825(10) 1.981(14) 2.797(5) 170(5) 3_645
O1W H2W O53 0.820(10) 2.37(4) 3.028(5) 137(5) 1_455
# O1W H2W O32  0.820(10) 2.78(5) 3.261(5) 120(5) . 

_diffrn_measured_fraction_theta_max 0.929
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.151
_database_code_depnum_ccdc_archive 'CCDC 1018371'
