Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2001

data_global

_journal_coden_Cambridge      182

_publ_requested_journal       'Chemical Communications'

loop_
_publ_author_name
'S. Neeraj'
'P.M. Forster'
'C.N.R. Rao'
'A.K. Cheetham'

_publ_contact_author_name     	'Prof A Cheetham'  
_publ_contact_author_address 
;
Prof A Cheetham
Materials Research Laboratory
University of California
Santa Barbara
California
93106
USA
;

_publ_contact_author_email       'CHEETHAM@MRL.UCSB.EDU'

_publ_section_title
;
A new route for the synthesis of open-framework metal phophates
using organophophates
;

data_sad_(Compound_I)
_database_code_CSD                168260
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C5 H21 N3 O16 P4 Zn3' 
_chemical_formula_weight          699.24 

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            ? 
_symmetry_space_group_name_H-M    ? 

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

_cell_length_a                    8.4408(13) 
_cell_length_b                    9.2630(16) 
_cell_length_c                    13.843(2) 
_cell_angle_alpha                 81.119(15) 
_cell_angle_beta                  83.643(12) 
_cell_angle_gamma                 72.647(11) 
_cell_volume                      1018.3(3) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        Chunky   
_exptl_crystal_colour             Colourless 
_exptl_crystal_size_max           0.4mm 
_exptl_crystal_size_mid           0.11mm 
_exptl_crystal_size_min           0.07mm 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     2.281 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              700 
_exptl_absorpt_coefficient_mu     3.903 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       293(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   Siemen's SMART-CCD 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             6032 
_diffrn_reflns_av_R_equivalents   0.0349 
_diffrn_reflns_av_sigmaI/netI     0.0322 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        8 
_diffrn_reflns_theta_min          2.32 
_diffrn_reflns_theta_max          28.20 
_reflns_number_total              4388 
_reflns_number_gt                 3916 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 

_refine_special_details 
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ 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/[\s^2^(Fo^2^)+(0.0826P)^2^+0.1508P] where P=(Fo^2^+2Fc^2^)/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          4388 
_refine_ls_number_parameters      280 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0425 
_refine_ls_R_factor_gt            0.0371 
_refine_ls_wR_factor_ref          0.1131 
_refine_ls_wR_factor_gt           0.1060 
_refine_ls_goodness_of_fit_ref    1.059 
_refine_ls_restrained_S_all       1.059 
_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 
Zn1 Zn 0.74556(5) 0.49370(4) 0.47314(3) 0.01510(12) Uani 1 1 d . . . 
Zn2 Zn 0.29371(5) -0.08149(4) 1.01945(3) 0.01698(12) Uani 1 1 d . . . 
Zn3 Zn 0.63753(5) -0.11199(4) 0.62594(3) 0.01453(12) Uani 1 1 d . . . 
P1 P 0.90455(10) 0.56646(9) 0.64875(6) 0.01402(18) Uani 1 1 d . . . 
P2 P 0.58504(11) -0.13549(10) 0.86397(6) 0.01541(19) Uani 1 1 d . . . 
P3 P 0.01682(11) 0.20815(10) 0.92286(7) 0.01768(19) Uani 1 1 d . . . 
P4 P 0.58102(10) 0.21723(9) 0.52006(6) 0.01272(18) Uani 1 1 d . . . 
O1 O 0.8134(4) 0.4767(3) 0.6032(2) 0.0292(6) Uani 1 1 d . . . 
O2 O 0.9079(3) 0.5021(3) 0.3646(2) 0.0274(6) Uani 1 1 d . . . 
O3 O 0.7103(3) 0.2965(3) 0.47005(19) 0.0231(5) Uani 1 1 d . . . 
O4 O 0.5652(3) 0.6700(3) 0.4303(2) 0.0265(6) Uani 1 1 d . . . 
O5 O 0.4722(3) -0.2016(3) 0.93957(19) 0.0236(6) Uani 1 1 d . . . 
O6 O 0.1670(3) 0.0698(3) 0.9235(2) 0.0294(6) Uani 1 1 d . . . 
O7 O 0.4027(3) -0.0182(3) 1.11617(19) 0.0226(5) Uani 1 1 d . . . 
O8 O 0.1399(3) -0.1789(3) 1.10273(19) 0.0239(6) Uani 1 1 d . . . 
O9 O 0.4694(3) -0.1438(3) 0.55782(19) 0.0241(6) Uani 1 1 d . . . 
O10 O 0.8493(3) -0.2638(3) 0.6129(2) 0.0221(5) Uani 1 1 d . . . 
O11 O 0.6651(3) 0.0915(3) 0.60147(18) 0.0185(5) Uani 1 1 d . . . 
O12 O 0.5301(3) -0.1242(3) 0.76071(18) 0.0212(5) Uani 1 1 d . . . 
O13 O 0.8570(3) 0.5436(3) 0.76211(17) 0.0208(5) Uani 1 1 d . . . 
H13A H 0.9281 0.4717 0.7885 0.031 Uiso 1 1 calc R . . 
O14 O 0.7683(3) -0.2469(3) 0.8699(2) 0.0257(6) Uani 1 1 d . . . 
H14A H 0.7829 -0.3106 0.8323 0.039 Uiso 1 1 calc R . . 
O15 O 0.0587(3) 0.3331(3) 0.8488(2) 0.0311(7) Uani 1 1 d . . . 
O16 O -0.0233(4) 0.2604(4) 1.0280(2) 0.0369(7) Uani 1 1 d . . . 
H16A H 0.0639 0.2513 1.0525 0.055 Uiso 1 1 calc R . . 
N2 N 0.7334(5) -0.6430(4) 1.2153(3) 0.0370(9) Uani 1 1 d . . . 
H14 H 0.7501 -0.6562 1.1515 0.044 Uiso 1 1 calc R . . 
H15 H 0.8090 -0.5997 1.2292 0.044 Uiso 1 1 calc R . . 
N1 N 1.0957(4) -1.1637(3) 1.3139(2) 0.0244(7) Uani 1 1 d . . . 
H11 H 1.1007 -1.2518 1.3515 0.037 Uiso 1 1 calc R . . 
H12 H 1.1724 -1.1249 1.3300 0.037 Uiso 1 1 calc R . . 
H13 H 1.1145 -1.1792 1.2513 0.037 Uiso 1 1 calc R . . 
N3 N 0.6093(4) -0.2848(4) 1.2226(2) 0.0253(7) Uani 1 1 d . . . 
H16 H 0.5884 -0.1930 1.1875 0.038 Uiso 1 1 calc R . . 
H17 H 0.7187 -0.3284 1.2213 0.038 Uiso 1 1 calc R . . 
H18 H 0.5691 -0.2753 1.2842 0.038 Uiso 1 1 calc R . . 
C1 C 0.9277(5) -1.0549(5) 1.3289(3) 0.0290(8) Uani 1 1 d . . . 
H1 H 0.9059 -1.0393 1.3974 0.035 Uiso 1 1 calc R . . 
H2 H 0.8438 -1.0968 1.3116 0.035 Uiso 1 1 calc R . . 
C2 C 0.9189(5) -0.9042(4) 1.2659(3) 0.0266(8) Uani 1 1 d . . . 
H3 H 1.0025 -0.8626 1.2841 0.032 Uiso 1 1 calc R . . 
H4 H 0.9437 -0.9212 1.1978 0.032 Uiso 1 1 calc R . . 
C3 C 0.7538(4) -0.7931(4) 1.2768(2) 0.0156(6) Uani 1 1 d . . . 
H5 H 0.7312 -0.7760 1.3450 0.019 Uiso 1 1 calc R . . 
H6 H 0.6710 -0.8376 1.2610 0.019 Uiso 1 1 calc R . . 
C4 C 0.5608(5) -0.5405(4) 1.2349(3) 0.0275(8) Uani 1 1 d . . . 
H7 H 0.5421 -0.5332 1.3047 0.033 Uiso 1 1 calc R . . 
H8 H 0.4810 -0.5872 1.2175 0.033 Uiso 1 1 calc R . . 
C5 C 0.5282(5) -0.3816(5) 1.1802(3) 0.0312(9) Uani 1 1 d . . . 
H9 H 0.5692 -0.3882 1.1122 0.037 Uiso 1 1 calc R . . 
H10 H 0.4091 -0.3334 1.1815 0.037 Uiso 1 1 calc R . . 

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 
Zn1 0.0151(2) 0.0136(2) 0.0163(2) 0.00065(15) -0.00148(15) -0.00472(15) 
Zn2 0.0165(2) 0.0179(2) 0.0161(2) 0.00061(15) -0.00165(15) -0.00539(16) 
Zn3 0.0164(2) 0.0126(2) 0.0152(2) 0.00068(14) -0.00266(15) -0.00576(15) 
P1 0.0143(4) 0.0123(4) 0.0138(4) 0.0005(3) -0.0005(3) -0.0025(3) 
P2 0.0164(4) 0.0166(4) 0.0132(4) -0.0022(3) -0.0005(3) -0.0048(3) 
P3 0.0155(4) 0.0200(4) 0.0159(4) 0.0043(3) -0.0014(3) -0.0058(3) 
P4 0.0141(4) 0.0106(4) 0.0133(4) 0.0015(3) -0.0025(3) -0.0043(3) 
O1 0.0454(17) 0.0265(14) 0.0209(14) 0.0028(11) -0.0103(12) -0.0180(13) 
O2 0.0176(12) 0.0284(14) 0.0260(14) 0.0063(11) 0.0052(11) 0.0017(11) 
O3 0.0279(13) 0.0214(13) 0.0243(13) -0.0018(10) 0.0028(11) -0.0160(11) 
O4 0.0225(13) 0.0240(13) 0.0231(14) -0.0007(11) 0.0002(11) 0.0062(11) 
O5 0.0270(13) 0.0218(13) 0.0197(13) -0.0010(10) 0.0078(11) -0.0077(11) 
O6 0.0264(14) 0.0257(14) 0.0294(15) 0.0059(11) -0.0088(12) 0.0005(11) 
O7 0.0279(13) 0.0169(12) 0.0260(14) -0.0045(10) -0.0081(11) -0.0077(10) 
O8 0.0208(12) 0.0327(14) 0.0195(13) 0.0051(11) -0.0024(10) -0.0137(11) 
O9 0.0304(14) 0.0271(14) 0.0198(13) -0.0017(10) -0.0081(11) -0.0141(11) 
O10 0.0193(12) 0.0139(11) 0.0278(14) 0.0026(10) 0.0013(10) -0.0007(10) 
O11 0.0219(12) 0.0136(11) 0.0206(12) 0.0053(9) -0.0090(10) -0.0072(9) 
O12 0.0223(12) 0.0314(14) 0.0127(12) -0.0022(10) 0.0000(10) -0.0128(11) 
O13 0.0221(12) 0.0199(12) 0.0141(12) 0.0004(9) -0.0003(10) 0.0018(10) 
O14 0.0192(12) 0.0281(14) 0.0283(14) -0.0135(11) -0.0046(11) 0.0014(11) 
O15 0.0199(13) 0.0276(14) 0.0406(17) 0.0181(13) -0.0033(12) -0.0096(11) 
O16 0.0257(14) 0.062(2) 0.0266(16) -0.0164(14) -0.0015(12) -0.0128(14) 
N2 0.037(2) 0.035(2) 0.039(2) -0.0050(16) 0.0021(17) -0.0113(16) 
N1 0.0301(17) 0.0192(15) 0.0253(16) 0.0037(12) -0.0120(14) -0.0090(13) 
N3 0.0248(16) 0.0212(15) 0.0261(17) 0.0014(13) 0.0015(13) -0.0042(13) 
C1 0.0269(19) 0.0255(19) 0.033(2) 0.0026(16) -0.0002(17) -0.0092(16) 
C2 0.0238(18) 0.0222(18) 0.031(2) -0.0010(15) 0.0034(16) -0.0063(15) 
C3 0.0136(15) 0.0171(16) 0.0140(16) 0.0023(12) 0.0029(12) -0.0047(12) 
C4 0.0238(19) 0.0253(19) 0.032(2) -0.0008(16) -0.0015(16) -0.0073(15) 
C5 0.026(2) 0.032(2) 0.035(2) 0.0010(17) -0.0082(17) -0.0075(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 
Zn1 O1 1.919(3) . ? 
Zn1 O2 1.926(3) . ? 
Zn1 O4 1.938(3) . ? 
Zn1 O3 1.944(2) . ? 
Zn2 O6 1.928(3) . ? 
Zn2 O5 1.934(3) . ? 
Zn2 O7 1.954(3) . ? 
Zn2 O8 1.969(2) . ? 
Zn3 O9 1.903(3) . ? 
Zn3 O10 1.927(2) . ? 
Zn3 O11 1.942(2) . ? 
Zn3 O12 1.984(2) . ? 
P1 O10 1.520(2) 1_565 ? 
P1 O2 1.522(3) 2_766 ? 
P1 O1 1.527(3) . ? 
P1 O13 1.574(2) . ? 
P2 O5 1.519(3) . ? 
P2 O7 1.526(3) 2_657 ? 
P2 O12 1.530(3) . ? 
P2 O14 1.586(3) . ? 
P3 O6 1.509(3) . ? 
P3 O8 1.515(3) 2_557 ? 
P3 O15 1.521(3) . ? 
P3 O16 1.574(3) . ? 
P4 O9 1.518(3) 2_656 ? 
P4 O4 1.534(3) 2_666 ? 
P4 O3 1.537(3) . ? 
P4 O11 1.552(2) . ? 
O2 P1 1.522(3) 2_766 ? 
O4 P4 1.534(3) 2_666 ? 
O7 P2 1.526(3) 2_657 ? 
O8 P3 1.515(3) 2_557 ? 
O9 P4 1.518(3) 2_656 ? 
O10 P1 1.520(2) 1_545 ? 
O13 H13A 0.8200 . ? 
O14 H14A 0.8200 . ? 
O16 H16A 0.8200 . ? 
N2 C3 1.488(5) . ? 
N2 C4 1.505(5) . ? 
N2 H14 0.9000 . ? 
N2 H15 0.9000 . ? 
N1 C1 1.488(5) . ? 
N1 H11 0.8900 . ? 
N1 H12 0.8900 . ? 
N1 H13 0.8900 . ? 
N3 C5 1.496(5) . ? 
N3 H16 0.8900 . ? 
N3 H17 0.8900 . ? 
N3 H18 0.8900 . ? 
C1 C2 1.514(5) . ? 
C1 H1 0.9700 . ? 
C1 H2 0.9700 . ? 
C2 C3 1.473(5) . ? 
C2 H3 0.9700 . ? 
C2 H4 0.9700 . ? 
C3 H5 0.9700 . ? 
C3 H6 0.9700 . ? 
C4 C5 1.509(5) . ? 
C4 H7 0.9700 . ? 
C4 H8 0.9700 . ? 
C5 H9 0.9700 . ? 
C5 H10 0.9700 . ? 

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 
O1 Zn1 O2 118.22(13) . . ? 
O1 Zn1 O4 117.55(13) . . ? 
O2 Zn1 O4 100.16(11) . . ? 
O1 Zn1 O3 102.79(11) . . ? 
O2 Zn1 O3 101.92(12) . . ? 
O4 Zn1 O3 115.75(12) . . ? 
O6 Zn2 O5 102.69(12) . . ? 
O6 Zn2 O7 119.71(12) . . ? 
O5 Zn2 O7 105.46(12) . . ? 
O6 Zn2 O8 108.00(12) . . ? 
O5 Zn2 O8 119.83(12) . . ? 
O7 Zn2 O8 102.18(11) . . ? 
O9 Zn3 O10 113.46(12) . . ? 
O9 Zn3 O11 115.92(11) . . ? 
O10 Zn3 O11 110.60(11) . . ? 
O9 Zn3 O12 98.81(11) . . ? 
O10 Zn3 O12 113.00(11) . . ? 
O11 Zn3 O12 104.15(11) . . ? 
O10 P1 O2 112.58(15) 1_565 2_766 ? 
O10 P1 O1 112.72(16) 1_565 . ? 
O2 P1 O1 110.91(17) 2_766 . ? 
O10 P1 O13 108.16(15) 1_565 . ? 
O2 P1 O13 106.51(14) 2_766 . ? 
O1 P1 O13 105.48(15) . . ? 
O5 P2 O7 113.36(15) . 2_657 ? 
O5 P2 O12 110.52(15) . . ? 
O7 P2 O12 110.70(15) 2_657 . ? 
O5 P2 O14 108.11(15) . . ? 
O7 P2 O14 105.31(15) 2_657 . ? 
O12 P2 O14 108.57(15) . . ? 
O6 P3 O8 113.47(17) . 2_557 ? 
O6 P3 O15 107.26(17) . . ? 
O8 P3 O15 109.96(15) 2_557 . ? 
O6 P3 O16 109.86(17) . . ? 
O8 P3 O16 105.81(16) 2_557 . ? 
O15 P3 O16 110.50(19) . . ? 
O9 P4 O4 113.82(16) 2_656 2_666 ? 
O9 P4 O3 106.90(15) 2_656 . ? 
O4 P4 O3 110.92(15) 2_666 . ? 
O9 P4 O11 109.43(14) 2_656 . ? 
O4 P4 O11 107.35(15) 2_666 . ? 
O3 P4 O11 108.31(14) . . ? 
P1 O1 Zn1 131.96(17) . . ? 
P1 O2 Zn1 133.79(17) 2_766 . ? 
P4 O3 Zn1 134.31(17) . . ? 
P4 O4 Zn1 136.20(17) 2_666 . ? 
P2 O5 Zn2 124.26(16) . . ? 
P3 O6 Zn2 137.56(19) . . ? 
P2 O7 Zn2 133.93(16) 2_657 . ? 
P3 O8 Zn2 129.51(16) 2_557 . ? 
P4 O9 Zn3 150.19(19) 2_656 . ? 
P1 O10 Zn3 131.64(16) 1_545 . ? 
P4 O11 Zn3 124.38(14) . . ? 
P2 O12 Zn3 135.57(16) . . ? 
P1 O13 H13A 109.5 . . ? 
P2 O14 H14A 109.5 . . ? 
P3 O16 H16A 109.5 . . ? 
C3 N2 C4 109.6(3) . . ? 
C3 N2 H14 109.7 . . ? 
C4 N2 H14 109.7 . . ? 
C3 N2 H15 109.7 . . ? 
C4 N2 H15 109.7 . . ? 
H14 N2 H15 108.2 . . ? 
C1 N1 H11 109.5 . . ? 
C1 N1 H12 109.5 . . ? 
H11 N1 H12 109.5 . . ? 
C1 N1 H13 109.5 . . ? 
H11 N1 H13 109.5 . . ? 
H12 N1 H13 109.5 . . ? 
C5 N3 H16 109.5 . . ? 
C5 N3 H17 109.5 . . ? 
H16 N3 H17 109.5 . . ? 
C5 N3 H18 109.5 . . ? 
H16 N3 H18 109.5 . . ? 
H17 N3 H18 109.5 . . ? 
N1 C1 C2 109.8(3) . . ? 
N1 C1 H1 109.7 . . ? 
C2 C1 H1 109.7 . . ? 
N1 C1 H2 109.7 . . ? 
C2 C1 H2 109.7 . . ? 
H1 C1 H2 108.2 . . ? 
C3 C2 C1 111.9(3) . . ? 
C3 C2 H3 109.2 . . ? 
C1 C2 H3 109.2 . . ? 
C3 C2 H4 109.2 . . ? 
C1 C2 H4 109.2 . . ? 
H3 C2 H4 107.9 . . ? 
C2 C3 N2 115.3(3) . . ? 
C2 C3 H5 108.4 . . ? 
N2 C3 H5 108.4 . . ? 
C2 C3 H6 108.4 . . ? 
N2 C3 H6 108.4 . . ? 
H5 C3 H6 107.5 . . ? 
N2 C4 C5 114.4(3) . . ? 
N2 C4 H7 108.7 . . ? 
C5 C4 H7 108.7 . . ? 
N2 C4 H8 108.7 . . ? 
C5 C4 H8 108.7 . . ? 
H7 C4 H8 107.6 . . ? 
N3 C5 C4 112.6(3) . . ? 
N3 C5 H9 109.1 . . ? 
C4 C5 H9 109.1 . . ? 
N3 C5 H10 109.1 . . ? 
C4 C5 H10 109.1 . . ? 
H9 C5 H10 107.8 . . ? 

_diffrn_measured_fraction_theta_max    0.875 
_diffrn_reflns_theta_full              28.20 
_diffrn_measured_fraction_theta_full   0.875 
_refine_diff_density_max    0.938 
_refine_diff_density_min   -1.043 
_refine_diff_density_rms    0.182 

# COMPOUND I END OF CIF 
#-----------------------------------------------------------------------------

data_366nm_(Compound_II)
_database_code_CSD                168261
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C6 H4.50 N2 O18.25 P4 Zn5' 
_chemical_formula_weight          847.35 

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            ? 
_symmetry_space_group_name_H-M    ? 

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                    5.1601(6) 
_cell_length_b                    25.075(3) 
_cell_length_c                    14.9860(19) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  92.610(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      1937.0(4) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        Long needles 
_exptl_crystal_colour             Colourless 
_exptl_crystal_size_max           0.6mm 
_exptl_crystal_size_mid           0.12mm 
_exptl_crystal_size_min           0.08mm 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     2.906 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1642 
_exptl_absorpt_coefficient_mu     6.535 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       293(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   Siemen's SMART-CCD 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             11391 
_diffrn_reflns_av_R_equivalents   0.0981 
_diffrn_reflns_av_sigmaI/netI     0.0755 
_diffrn_reflns_limit_h_min        -6 
_diffrn_reflns_limit_h_max        6 
_diffrn_reflns_limit_k_min        -32 
_diffrn_reflns_limit_k_max        33 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        13 
_diffrn_reflns_theta_min          2.12 
_diffrn_reflns_theta_max          28.34 
_reflns_number_total              4431 
_reflns_number_gt                 3457 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 

_refine_special_details 
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ 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/[\s^2^(Fo^2^)+(0.0638P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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          4431 
_refine_ls_number_parameters      293 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0596 
_refine_ls_R_factor_gt            0.0453 
_refine_ls_wR_factor_ref          0.1185 
_refine_ls_wR_factor_gt           0.1125 
_refine_ls_goodness_of_fit_ref    1.004 
_refine_ls_restrained_S_all       1.004 
_refine_ls_shift/su_max           0.007 
_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 
C1 C -1.243(5) 0.4548(9) 0.5449(16) 0.091(8) Uiso 0.53(2) 1 d P . . 
C1A C -1.044(4) 0.4715(8) 0.5038(14) 0.060(7) Uiso 0.47(2) 1 d P . . 
C2 C -1.214(3) 0.4223(6) 0.4780(10) 0.114(5) Uiso 1 1 d . . . 
C3 C -1.207(2) 0.4010(5) 0.3950(9) 0.096(4) Uiso 1 1 d . . . 
C4 C -1.123(3) 0.4378(6) 0.3075(10) 0.114(4) Uiso 1 1 d . . . 
N1 N -1.019(3) 0.4910(7) 0.5715(12) 0.054(6) Uiso 0.417(18) 1 d P . . 
N1A N -1.410(7) 0.5131(15) 0.661(2) 0.245(18) Uiso 0.583(18) 1 d P . . 
N2 N -0.917(4) 0.4671(7) 0.3368(13) 0.199(7) Uiso 1 1 d . . . 
Zn1 Zn 0.35124(11) 0.21944(2) 0.69890(4) 0.01539(15) Uani 1 1 d . . . 
Zn2 Zn -0.74852(11) 0.29022(2) 0.37726(4) 0.01736(16) Uani 1 1 d . . . 
Zn3 Zn -0.15655(11) 0.25596(2) 0.57310(4) 0.01666(16) Uani 1 1 d . . . 
Zn4 Zn 0.30910(11) 0.45798(2) 1.08568(4) 0.01672(15) Uani 1 1 d . . . 
Zn5 Zn 0.15862(14) 0.38402(3) 0.75142(5) 0.0190(2) Uani 0.843(2) 1 d P . . 
Zn5A Zn 0.4142(8) 0.38427(15) 0.7563(3) 0.0203(11) Uani 0.157(2) 1 d P . . 
P1 P 0.3242(2) 0.32527(5) 0.57902(8) 0.0144(3) Uani 1 1 d . . . 
P2 P -0.1474(2) 0.15391(5) 0.69447(8) 0.0151(3) Uani 1 1 d . . . 
P3 P -0.2316(2) 0.22020(5) 0.37534(8) 0.0139(3) Uani 1 1 d . . . 
P4 P 0.1900(2) 0.47525(5) 0.88422(8) 0.0139(3) Uani 1 1 d . . . 
O1 O 0.1317(7) 0.16014(14) 0.6660(2) 0.0207(8) Uani 1 1 d . . . 
O2 O 0.7006(7) 0.20523(14) 0.6603(2) 0.0194(8) Uani 1 1 d . . . 
O3 O 0.3980(7) 0.23136(15) 0.8274(2) 0.0185(7) Uani 1 1 d . . . 
O4 O 0.1931(7) 0.27648(15) 0.6243(2) 0.0203(8) Uani 1 1 d . . . 
O5 O -0.5211(7) 0.22944(16) 0.3804(3) 0.0323(10) Uani 1 1 d . . . 
O6 O -0.8018(7) 0.33018(15) 0.4857(2) 0.0240(8) Uani 1 1 d . . . 
O7 O -0.6607(8) 0.34692(15) 0.2960(3) 0.0278(9) Uani 1 1 d . . . 
O8 O -0.0940(7) 0.21704(15) 0.4671(2) 0.0224(8) Uani 1 1 d . . . 
O9 O -0.3857(7) 0.31531(15) 0.5773(3) 0.0305(10) Uani 1 1 d . . . 
O10 O 0.1060(7) 0.51735(15) 1.1252(3) 0.0253(9) Uani 1 1 d . . . 
O11 O 0.6776(7) 0.47099(14) 1.0969(3) 0.0239(8) Uani 1 1 d . . . 
O12 O 0.2242(7) 0.39478(15) 1.1540(3) 0.0272(9) Uani 1 1 d . . . 
O13 O 0.2492(8) 0.43562(15) 0.9607(2) 0.0264(9) Uani 1 1 d . . . 
O14 O 0.3270(8) 0.32947(17) 0.8228(3) 0.0319(10) Uani 1 1 d . . . 
O15 O 0.2702(7) 0.37565(14) 0.6312(2) 0.0228(8) Uani 1 1 d . . . 
O16 O 0.2844(7) 0.45177(14) 0.7966(2) 0.0233(8) Uani 1 1 d . . . 
O17 O -0.2226(10) 0.3865(3) 0.7591(5) 0.080(2) Uani 1 1 d . . . 
O18 O 0.671(2) 0.4575(4) 0.7616(7) 0.004(4) Uiso 0.246(13) 1 d P . . 
O100 O -0.2359(9) 0.3754(2) 0.9868(3) 0.0478(12) Uani 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 
Zn1 0.0148(3) 0.0183(3) 0.0125(3) -0.0004(2) -0.0048(2) 0.0007(2) 
Zn2 0.0183(3) 0.0210(3) 0.0122(3) 0.0005(2) -0.0054(2) -0.0011(2) 
Zn3 0.0154(3) 0.0199(3) 0.0142(3) -0.0002(2) -0.0045(2) 0.0003(2) 
Zn4 0.0182(3) 0.0139(3) 0.0176(3) 0.0018(2) -0.0045(2) -0.0004(2) 
Zn5 0.0232(4) 0.0174(4) 0.0159(4) -0.0028(3) -0.0046(3) 0.0023(3) 
Zn5A 0.027(2) 0.017(2) 0.017(2) -0.0036(15) -0.0029(15) -0.0002(15) 
P1 0.0168(6) 0.0137(6) 0.0122(6) -0.0013(5) -0.0046(5) 0.0004(5) 
P2 0.0180(7) 0.0119(6) 0.0151(6) -0.0031(5) -0.0014(5) 0.0002(5) 
P3 0.0150(6) 0.0153(6) 0.0108(6) 0.0007(5) -0.0044(5) 0.0002(5) 
P4 0.0148(6) 0.0119(6) 0.0145(6) -0.0019(5) -0.0038(5) -0.0001(5) 
O1 0.0183(19) 0.0177(18) 0.026(2) -0.0063(15) -0.0027(15) 0.0002(14) 
O2 0.0170(18) 0.0197(18) 0.0216(19) 0.0051(14) 0.0009(14) 0.0036(14) 
O3 0.0192(18) 0.0232(19) 0.0124(17) -0.0069(14) -0.0080(13) 0.0031(15) 
O4 0.0149(17) 0.0253(19) 0.0202(19) 0.0023(15) -0.0060(14) -0.0020(15) 
O5 0.017(2) 0.030(2) 0.050(3) 0.008(2) -0.0019(18) 0.0010(17) 
O6 0.036(2) 0.023(2) 0.0122(18) -0.0001(15) -0.0068(15) 0.0037(17) 
O7 0.043(3) 0.023(2) 0.018(2) -0.0018(16) 0.0061(17) -0.0062(18) 
O8 0.030(2) 0.025(2) 0.0117(17) 0.0014(15) -0.0112(15) 0.0053(16) 
O9 0.020(2) 0.019(2) 0.053(3) 0.0015(18) 0.0017(18) 0.0024(16) 
O10 0.0136(18) 0.023(2) 0.038(2) -0.0079(17) -0.0054(16) -0.0011(15) 
O11 0.0167(19) 0.0157(18) 0.039(2) -0.0062(16) -0.0037(16) -0.0018(15) 
O12 0.024(2) 0.022(2) 0.036(2) 0.0146(17) 0.0034(17) 0.0042(16) 
O13 0.044(2) 0.0171(19) 0.0170(19) 0.0004(15) -0.0120(16) 0.0025(17) 
O14 0.045(3) 0.025(2) 0.026(2) 0.0082(17) -0.0046(18) -0.0035(19) 
O15 0.034(2) 0.0172(19) 0.0165(18) -0.0008(14) -0.0030(15) 0.0050(16) 
O16 0.032(2) 0.0197(19) 0.0186(19) -0.0059(15) 0.0033(16) -0.0010(16) 
O17 0.034(3) 0.083(5) 0.121(6) -0.002(4) -0.006(3) -0.001(3) 
O100 0.050(3) 0.041(3) 0.052(3) 0.002(2) 0.002(2) -0.008(2) 

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

loop_ 
_geom_bond_atom_site_label_1 
_geom_bond_atom_site_label_2 
_geom_bond_distance 
_geom_bond_site_symmetry_2 
_geom_bond_publ_flag 
C1 C1A 1.29(3) . ? 
C1 C2 1.30(3) . ? 
C1 N1 1.51(3) . ? 
C1A N1 1.13(2) . ? 
C1A C1A 1.50(4) 3_366 ? 
C1A N1 1.52(3) 3_366 ? 
C1A C2 1.55(2) . ? 
C2 C3 1.356(18) . ? 
C3 C4 1.676(19) . ? 
C4 N2 1.35(2) . ? 
N1 C1A 1.52(3) 3_366 ? 
N1 N2 1.77(2) 3_366 ? 
N1A N2 1.76(3) 3_366 ? 
N2 N1A 1.76(3) 3_366 ? 
N2 N1 1.77(2) 3_366 ? 
Zn1 O1 1.920(4) . ? 
Zn1 O2 1.951(3) . ? 
Zn1 O3 1.952(3) . ? 
Zn1 O4 1.969(4) . ? 
Zn2 O5 1.923(4) . ? 
Zn2 O7 1.939(4) . ? 
Zn2 O6 1.939(4) . ? 
Zn2 O3 2.014(3) 4_465 ? 
Zn3 O9 1.904(4) . ? 
Zn3 O8 1.904(4) . ? 
Zn3 O2 1.990(3) 1_455 ? 
Zn3 O4 1.996(4) . ? 
Zn4 O10 1.929(4) . ? 
Zn4 O11 1.929(4) . ? 
Zn4 O12 1.948(4) . ? 
Zn4 O13 1.965(4) . ? 
Zn5 Zn5A 1.318(4) . ? 
Zn5 O14 1.920(4) . ? 
Zn5 O15 1.927(4) . ? 
Zn5 O16 1.930(4) . ? 
Zn5 O17 1.977(5) . ? 
Zn5A O14 1.768(5) . ? 
Zn5A O17 1.873(7) 1_655 ? 
Zn5A O16 1.927(5) . ? 
Zn5A O15 1.997(5) . ? 
Zn5A O18 2.263(12) . ? 
P1 O15 1.518(4) . ? 
P1 O9 1.519(4) 1_655 ? 
P1 O6 1.520(4) 1_655 ? 
P1 O4 1.568(4) . ? 
P2 O12 1.503(4) 4_565 ? 
P2 O7 1.526(4) 4_666 ? 
P2 O1 1.528(4) . ? 
P2 O2 1.580(4) 1_455 ? 
P3 O14 1.511(4) 4_565 ? 
P3 O5 1.517(4) . ? 
P3 O8 1.521(4) . ? 
P3 O3 1.576(4) 4_565 ? 
P4 O11 1.532(4) 3_667 ? 
P4 O13 1.537(4) . ? 
P4 O16 1.538(4) . ? 
P4 O10 1.539(4) 3_567 ? 
O2 P2 1.580(4) 1_655 ? 
O2 Zn3 1.990(3) 1_655 ? 
O3 P3 1.576(4) 4_666 ? 
O3 Zn2 2.014(3) 4_766 ? 
O6 P1 1.520(4) 1_455 ? 
O7 P2 1.526(4) 4_565 ? 
O9 P1 1.519(4) 1_455 ? 
O10 P4 1.539(4) 3_567 ? 
O11 P4 1.532(4) 3_667 ? 
O12 P2 1.503(4) 4_666 ? 
O14 P3 1.511(4) 4_666 ? 
O17 Zn5A 1.873(7) 1_455 ? 

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 
C1A C1 C2 73.5(16) . . ? 
C1A C1 N1 46.7(13) . . ? 
C2 C1 N1 117.8(19) . . ? 
N1 C1A C1 76.8(18) . . ? 
N1 C1A C1A 68.7(18) . 3_366 ? 
C1 C1A C1A 126(2) . 3_366 ? 
N1 C1A N1 112.5(18) . 3_366 ? 
C1 C1A N1 139(2) . 3_366 ? 
C1A C1A N1 43.8(12) 3_366 3_366 ? 
N1 C1A C2 127.4(19) . . ? 
C1 C1A C2 53.7(13) . . ? 
C1A C1A C2 155(2) 3_366 . ? 
N1 C1A C2 116.4(17) 3_366 . ? 
C1 C2 C3 163.4(19) . . ? 
C1 C2 C1A 52.8(14) . . ? 
C3 C2 C1A 120.3(14) . . ? 
C2 C3 C4 121.3(13) . . ? 
N2 C4 C3 105.8(14) . . ? 
C1A N1 C1 56.5(15) . . ? 
C1A N1 C1A 67.5(18) . 3_366 ? 
C1 N1 C1A 111.3(17) . 3_366 ? 
C1A N1 N2 159.5(19) . 3_366 ? 
C1 N1 N2 113.3(14) . 3_366 ? 
C1A N1 N2 105.3(14) 3_366 3_366 ? 
C4 N2 N1A 154(2) . 3_366 ? 
C4 N2 N1 113.8(15) . 3_366 ? 
N1A N2 N1 91.6(16) 3_366 3_366 ? 
O1 Zn1 O2 108.97(15) . . ? 
O1 Zn1 O3 114.62(16) . . ? 
O2 Zn1 O3 104.21(15) . . ? 
O1 Zn1 O4 101.09(15) . . ? 
O2 Zn1 O4 109.23(15) . . ? 
O3 Zn1 O4 118.55(16) . . ? 
O5 Zn2 O7 115.88(17) . . ? 
O5 Zn2 O6 119.93(18) . . ? 
O7 Zn2 O6 101.15(16) . . ? 
O5 Zn2 O3 109.73(16) . 4_465 ? 
O7 Zn2 O3 101.39(16) . 4_465 ? 
O6 Zn2 O3 106.82(16) . 4_465 ? 
O9 Zn3 O8 123.86(18) . . ? 
O9 Zn3 O2 103.24(16) . 1_455 ? 
O8 Zn3 O2 107.60(15) . 1_455 ? 
O9 Zn3 O4 109.75(16) . . ? 
O8 Zn3 O4 105.56(15) . . ? 
O2 Zn3 O4 105.52(15) 1_455 . ? 
O10 Zn4 O11 112.95(15) . . ? 
O10 Zn4 O12 109.17(17) . . ? 
O11 Zn4 O12 109.64(16) . . ? 
O10 Zn4 O13 116.63(16) . . ? 
O11 Zn4 O13 104.06(17) . . ? 
O12 Zn4 O13 103.85(17) . . ? 
Zn5A Zn5 O14 63.0(2) . . ? 
Zn5A Zn5 O15 73.2(2) . . ? 
O14 Zn5 O15 107.26(17) . . ? 
Zn5A Zn5 O16 69.9(2) . . ? 
O14 Zn5 O16 107.16(18) . . ? 
O15 Zn5 O16 108.29(16) . . ? 
Zn5A Zn5 O17 173.2(3) . . ? 
O14 Zn5 O17 114.6(3) . . ? 
O15 Zn5 O17 113.5(2) . . ? 
O16 Zn5 O17 105.8(2) . . ? 
Zn5 Zn5A O14 75.4(2) . . ? 
Zn5 Zn5A O17 177.6(4) . 1_655 ? 
O14 Zn5A O17 106.9(3) . 1_655 ? 
Zn5 Zn5A O16 70.1(2) . . ? 
O14 Zn5A O16 113.9(3) . . ? 
O17 Zn5A O16 109.2(3) 1_655 . ? 
Zn5 Zn5A O15 67.6(2) . . ? 
O14 Zn5A O15 110.6(3) . . ? 
O17 Zn5A O15 110.7(3) 1_655 . ? 
O16 Zn5A O15 105.6(2) . . ? 
Zn5 Zn5A O18 126.0(4) . . ? 
O14 Zn5A O18 140.8(4) . . ? 
O17 Zn5A O18 52.6(4) 1_655 . ? 
O16 Zn5A O18 59.1(3) . . ? 
O15 Zn5A O18 108.2(4) . . ? 
O15 P1 O9 110.5(2) . 1_655 ? 
O15 P1 O6 109.0(2) . 1_655 ? 
O9 P1 O6 112.2(2) 1_655 1_655 ? 
O15 P1 O4 109.5(2) . . ? 
O9 P1 O4 108.9(2) 1_655 . ? 
O6 P1 O4 106.7(2) 1_655 . ? 
O12 P2 O7 110.6(2) 4_565 4_666 ? 
O12 P2 O1 112.0(2) 4_565 . ? 
O7 P2 O1 111.4(2) 4_666 . ? 
O12 P2 O2 109.1(2) 4_565 1_455 ? 
O7 P2 O2 106.8(2) 4_666 1_455 ? 
O1 P2 O2 106.7(2) . 1_455 ? 
O14 P3 O5 111.9(2) 4_565 . ? 
O14 P3 O8 109.4(2) 4_565 . ? 
O5 P3 O8 112.5(2) . . ? 
O14 P3 O3 107.4(2) 4_565 4_565 ? 
O5 P3 O3 110.1(2) . 4_565 ? 
O8 P3 O3 105.2(2) . 4_565 ? 
O11 P4 O13 111.1(2) 3_667 . ? 
O11 P4 O16 109.8(2) 3_667 . ? 
O13 P4 O16 109.2(2) . . ? 
O11 P4 O10 110.1(2) 3_667 3_567 ? 
O13 P4 O10 108.0(2) . 3_567 ? 
O16 P4 O10 108.7(2) . 3_567 ? 
P2 O1 Zn1 124.1(2) . . ? 
P2 O2 Zn1 120.3(2) 1_655 . ? 
P2 O2 Zn3 122.7(2) 1_655 1_655 ? 
Zn1 O2 Zn3 116.92(17) . 1_655 ? 
P3 O3 Zn1 122.1(2) 4_666 . ? 
P3 O3 Zn2 115.72(19) 4_666 4_766 ? 
Zn1 O3 Zn2 113.22(16) . 4_766 ? 
P1 O4 Zn1 129.5(2) . . ? 
P1 O4 Zn3 115.8(2) . . ? 
Zn1 O4 Zn3 112.04(18) . . ? 
P3 O5 Zn2 136.2(3) . . ? 
P1 O6 Zn2 131.2(2) 1_455 . ? 
P2 O7 Zn2 129.7(2) 4_565 . ? 
P3 O8 Zn3 129.6(2) . . ? 
P1 O9 Zn3 138.0(2) 1_455 . ? 
P4 O10 Zn4 128.0(2) 3_567 . ? 
P4 O11 Zn4 126.5(2) 3_667 . ? 
P2 O12 Zn4 140.1(2) 4_666 . ? 
P4 O13 Zn4 122.9(2) . . ? 
P3 O14 Zn5A 175.1(3) 4_666 . ? 
P3 O14 Zn5 141.4(3) 4_666 . ? 
Zn5A O14 Zn5 41.61(16) . . ? 
P1 O15 Zn5 129.9(2) . . ? 
P1 O15 Zn5A 120.3(2) . . ? 
Zn5 O15 Zn5A 39.19(13) . . ? 
P4 O16 Zn5A 137.0(3) . . ? 
P4 O16 Zn5 121.4(2) . . ? 
Zn5A O16 Zn5 39.95(14) . . ? 
Zn5A O17 Zn5 174.2(5) 1_455 . ? 

_diffrn_measured_fraction_theta_max    0.918 
_diffrn_reflns_theta_full              28.34 
_diffrn_measured_fraction_theta_full   0.918 
_refine_diff_density_max    1.385 
_refine_diff_density_min   -1.132 
_refine_diff_density_rms    0.199 

# COMPOUND II END OF CIF
#-----------------------------------------------------------------

data_211nm_(Compound_IV)
_database_code_CSD                168262
_audit_creation_method            SHELXL-97 
_chemical_name_systematic         
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C2 H7 Co N O6 P1.50' 
_chemical_formula_weight          246.47 

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            ? 
_symmetry_space_group_name_H-M    ? 

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                    13.444(5) 
_cell_length_b                    12.874(5) 
_cell_length_c                    8.224(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  94.64(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      1418.8(8) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     293(2)K
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        Thick Needle 
_exptl_crystal_colour             Deep Blue 
_exptl_crystal_size_max           0.4mm 
_exptl_crystal_size_mid           0.08mm 
_exptl_crystal_size_min           0.06mm 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     2.308 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              988 
_exptl_absorpt_coefficient_mu     2.744 
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       293(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   Siemen's SMART-CCD 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             4153 
_diffrn_reflns_av_R_equivalents   0.1167 
_diffrn_reflns_av_sigmaI/netI     0.0859 
_diffrn_reflns_limit_h_min        -17 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -10 
_diffrn_reflns_limit_l_max        10 
_diffrn_reflns_theta_min          2.19 
_diffrn_reflns_theta_max          28.27 
_reflns_number_total              1644 
_reflns_number_gt                 1291 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 

_refine_special_details 
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ 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/[\s^2^(Fo^2^)+(0.0770P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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          1644 
_refine_ls_number_parameters      105 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0591 
_refine_ls_R_factor_gt            0.0471 
_refine_ls_wR_factor_ref          0.1397 
_refine_ls_wR_factor_gt           0.1328 
_refine_ls_goodness_of_fit_ref    1.033 
_refine_ls_restrained_S_all       1.033 
_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 0.37875(4) 0.87839(4) 0.04032(7) 0.0145(2) Uani 1 1 d . . . 
P1 P 0.35914(7) 0.62882(8) 0.10009(14) 0.0158(3) Uani 1 1 d . . . 
P2 P 0.5000 0.95818(11) -0.2500 0.0133(3) Uani 1 2 d S . . 
O1 O 0.4061(2) 0.9757(2) 0.2189(4) 0.0248(7) Uani 1 1 d . . . 
O2 O 0.2493(2) 0.8967(3) -0.0782(5) 0.0371(10) Uani 1 1 d . . . 
O3 O 0.4871(2) 0.8872(2) -0.1023(4) 0.0170(6) Uani 1 1 d . . . 
O4 O 0.3810(2) 0.7403(2) 0.1490(4) 0.0230(7) Uani 1 1 d . . . 
O5 O 0.4080(2) 0.5550(2) 0.2297(4) 0.0257(7) Uani 1 1 d . . . 
O6 O 0.4124(3) 0.6131(2) -0.0620(5) 0.0392(10) Uani 1 1 d . . . 
H6A H 0.3989 0.5553 -0.0997 0.059 Uiso 1 1 calc R . . 
N1 N 0.2574(3) 0.8604(4) 0.4635(5) 0.0374(11) Uani 1 1 d . . . 
H10A H 0.2644 0.9110 0.3898 0.045 Uiso 1 1 calc R . . 
H10B H 0.2517 0.8904 0.5611 0.045 Uiso 1 1 calc R . . 
C1 C 0.3468(3) 0.7916(3) 0.4727(4) 0.0118(7) Uani 1 1 d . . . 
H1A H 0.4052 0.8316 0.5107 0.014 Uiso 1 1 calc R . . 
H1B H 0.3569 0.7656 0.3646 0.014 Uiso 1 1 calc R . . 
C2 C 0.1645(3) 0.7980(4) 0.4148(6) 0.0300(10) Uani 1 1 d . . . 
H2A H 0.1065 0.8427 0.4159 0.036 Uiso 1 1 calc R . . 
H2B H 0.1678 0.7723 0.3045 0.036 Uiso 1 1 calc R . . 

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 0.0116(3) 0.0125(3) 0.0195(3) -0.0008(2) 0.0028(2) -0.00144(19) 
P1 0.0130(5) 0.0115(5) 0.0228(6) -0.0003(4) 0.0011(4) -0.0007(4) 
P2 0.0126(6) 0.0116(7) 0.0162(7) 0.000 0.0047(5) 0.000 
O1 0.0271(15) 0.0235(16) 0.0252(16) -0.0103(14) 0.0108(12) -0.0110(13) 
O2 0.0156(16) 0.032(2) 0.061(3) 0.0137(18) -0.0111(15) -0.0057(13) 
O3 0.0161(13) 0.0184(15) 0.0172(14) 0.0065(11) 0.0058(11) 0.0027(11) 
O4 0.0347(18) 0.0128(15) 0.0217(15) 0.0018(12) 0.0031(13) -0.0032(12) 
O5 0.0175(14) 0.0211(16) 0.0376(18) 0.0125(15) -0.0032(13) -0.0013(12) 
O6 0.063(3) 0.0231(19) 0.035(2) -0.0077(15) 0.0241(18) -0.0051(16) 
N1 0.041(3) 0.029(2) 0.044(3) 0.001(2) 0.016(2) -0.0041(18) 
C1 0.0104(16) 0.0106(18) 0.0150(17) -0.0052(15) 0.0044(13) -0.0083(14) 
C2 0.022(2) 0.038(3) 0.030(2) 0.004(2) 0.0018(17) 0.001(2) 

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

loop_ 
_geom_bond_atom_site_label_1 
_geom_bond_atom_site_label_2 
_geom_bond_distance 
_geom_bond_site_symmetry_2 
_geom_bond_publ_flag 
Co1 O2 1.940(3) . ? 
Co1 O1 1.942(3) . ? 
Co1 O3 1.946(3) . ? 
Co1 O4 1.989(3) . ? 
P1 O2 1.491(3) 7_565 ? 
P1 O4 1.513(3) . ? 
P1 O5 1.535(3) . ? 
P1 O6 1.577(4) . ? 
P2 O1 1.527(3) 5_675 ? 
P2 O1 1.527(3) 6_575 ? 
P2 O3 1.541(3) 2_654 ? 
P2 O3 1.541(3) . ? 
O1 P2 1.527(3) 5_675 ? 
O2 P1 1.491(3) 7_565 ? 
O6 H6A 0.8200 . ? 
N1 C1 1.490(5) . ? 
N1 C2 1.511(6) . ? 
N1 H10A 0.9000 . ? 
N1 H10B 0.9000 . ? 
C1 C2 1.494(6) 7_566 ? 
C1 H1A 0.9700 . ? 
C1 H1B 0.9700 . ? 
C2 C1 1.494(6) 7_566 ? 
C2 H2A 0.9700 . ? 
C2 H2B 0.9700 . ? 

loop_ 
_geom_angle_atom_site_label_1 
_geom_angle_atom_site_label_2 
_geom_angle_atom_site_label_3 
_geom_angle 
_geom_angle_site_symmetry_1 
_geom_angle_site_symmetry_3 
_geom_angle_publ_flag 
O2 Co1 O1 114.14(15) . . ? 
O2 Co1 O3 112.04(15) . . ? 
O1 Co1 O3 108.24(12) . . ? 
O2 Co1 O4 108.37(14) . . ? 
O1 Co1 O4 103.97(13) . . ? 
O3 Co1 O4 109.74(12) . . ? 
O2 P1 O4 114.11(19) 7_565 . ? 
O2 P1 O5 107.86(19) 7_565 . ? 
O4 P1 O5 109.84(18) . . ? 
O2 P1 O6 112.1(2) 7_565 . ? 
O4 P1 O6 104.77(18) . . ? 
O5 P1 O6 108.0(2) . . ? 
O1 P2 O1 112.2(3) 5_675 6_575 ? 
O1 P2 O3 108.59(15) 5_675 2_654 ? 
O1 P2 O3 110.05(16) 6_575 2_654 ? 
O1 P2 O3 110.05(16) 5_675 . ? 
O1 P2 O3 108.59(15) 6_575 . ? 
O3 P2 O3 107.2(2) 2_654 . ? 
P2 O1 Co1 126.13(17) 5_675 . ? 
P1 O2 Co1 149.6(2) 7_565 . ? 
P2 O3 Co1 130.30(16) . . ? 
P1 O4 Co1 137.1(2) . . ? 
P1 O6 H6A 109.5 . . ? 
C1 N1 C2 110.1(4) . . ? 
C1 N1 H10A 109.6 . . ? 
C2 N1 H10A 109.6 . . ? 
C1 N1 H10B 109.6 . . ? 
C2 N1 H10B 109.6 . . ? 
H10A N1 H10B 108.2 . . ? 
N1 C1 C2 111.6(3) . 7_566 ? 
N1 C1 H1A 109.3 . . ? 
C2 C1 H1A 109.3 7_566 . ? 
N1 C1 H1B 109.3 . . ? 
C2 C1 H1B 109.3 7_566 . ? 
H1A C1 H1B 108.0 . . ? 
C1 C2 N1 111.7(4) 7_566 . ? 
C1 C2 H2A 109.3 7_566 . ? 
N1 C2 H2A 109.3 . . ? 
C1 C2 H2B 109.3 7_566 . ? 
N1 C2 H2B 109.3 . . ? 
H2A C2 H2B 107.9 . . ? 

_diffrn_measured_fraction_theta_max    0.934 
_diffrn_reflns_theta_full              28.27 
_diffrn_measured_fraction_theta_full   0.934 
_refine_diff_density_max    0.852 
_refine_diff_density_min   -1.281 
_refine_diff_density_rms    0.179 

# COMPOUND IV END OF CIF
#-----------------------------------------------------------------

data_sad_(Compound_V)
_database_code_CSD                168263
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C4 H12 Co2 N2 O8 P2' 
_chemical_formula_weight          395.96 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0033   0.0016 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'H'  'H'   0.0000   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'N'  'N'   0.0061   0.0033 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'   0.0106   0.0060 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'P'  'P'   0.1023   0.0942 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Co'  'Co'   0.3494   0.9721 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            ? 
_symmetry_space_group_name_H-M    ? 

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

_cell_length_a                    5.1534(7) 
_cell_length_b                    10.7578(13) 
_cell_length_c                    10.8329(14) 
_cell_angle_alpha                 66.381(2) 
_cell_angle_beta                  89.058(2) 
_cell_angle_gamma                 81.674(2) 
_cell_volume                      543.89(12) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        Plate 
_exptl_crystal_colour             Deep blue 
_exptl_crystal_size_max           0.3mm
_exptl_crystal_size_mid           0.1mm 
_exptl_crystal_size_min           0.02mm 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     2.418 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              396 
_exptl_absorpt_coefficient_mu     3.380 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       293(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   Siemen's SMART-CCD 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             3240 
_diffrn_reflns_av_R_equivalents   0.0373 
_diffrn_reflns_av_sigmaI/netI     0.0415 
_diffrn_reflns_limit_h_min        -6 
_diffrn_reflns_limit_h_max        6 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        8 
_diffrn_reflns_limit_l_min        -14 
_diffrn_reflns_limit_l_max        14 
_diffrn_reflns_theta_min          2.05 
_diffrn_reflns_theta_max          28.20 
_reflns_number_total              2350 
_reflns_number_gt                 1890 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 

_refine_special_details 
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ 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/[\s^2^(Fo^2^)+(0.1076P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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          2350 
_refine_ls_number_parameters      163 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0643 
_refine_ls_R_factor_gt            0.0536 
_refine_ls_wR_factor_ref          0.1470 
_refine_ls_wR_factor_gt           0.1388 
_refine_ls_goodness_of_fit_ref    1.012 
_refine_ls_restrained_S_all       1.012 
_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 0.20135(11) 0.50095(6) 0.64221(6) 0.0152(2) Uani 1 1 d . . . 
Co2 Co -0.29692(11) 0.49275(6) 0.85898(6) 0.0148(2) Uani 1 1 d . . . 
P1 P -0.2244(2) 0.32401(11) 0.67307(11) 0.0131(3) Uani 1 1 d . . . 
P2 P 0.1741(2) 0.67021(11) 0.82456(11) 0.0128(3) Uani 1 1 d . . . 
O1 O 0.1140(7) 0.6462(4) 0.4659(3) 0.0240(8) Uani 1 1 d . . . 
O2 O 0.4753(6) 0.3468(4) 0.6686(4) 0.0254(8) Uani 1 1 d . . . 
O3 O -0.1202(6) 0.4249(3) 0.7260(3) 0.0187(7) Uani 1 1 d . . . 
O4 O 0.3389(6) 0.5648(4) 0.7757(3) 0.0196(7) Uani 1 1 d . . . 
O5 O -0.2958(7) 0.3536(3) 1.0391(3) 0.0227(7) Uani 1 1 d . . . 
O6 O -0.1108(6) 0.6453(4) 0.8320(4) 0.0260(8) Uani 1 1 d . . . 
O7 O -0.1328(7) 0.1757(3) 0.7704(3) 0.0223(7) Uani 1 1 d . . . 
O8 O 0.1843(7) 0.8157(3) 0.7224(3) 0.0232(7) Uani 1 1 d . . . 
N1 N 0.3372(8) 0.0961(4) 0.8872(4) 0.0241(9) Uani 1 1 d . . . 
H10A H 0.4588 0.1328 0.8286 0.029 Uiso 1 1 calc R . . 
H10B H 0.1777 0.1360 0.8469 0.029 Uiso 1 1 calc R . . 
N2 N -0.3627(9) 0.8899(4) 0.6106(4) 0.0275(10) Uani 1 1 d . . . 
H20A H -0.4966 0.8604 0.6635 0.033 Uiso 1 1 calc R . . 
H20B H -0.2131 0.8367 0.6538 0.033 Uiso 1 1 calc R . . 
C1 C 0.3666(10) 0.1248(5) 1.0088(5) 0.0244(10) Uani 1 1 d . . . 
H1A H 0.2290 0.0910 1.0699 0.029 Uiso 1 1 calc R . . 
H1B H 0.3519 0.2230 0.9832 0.029 Uiso 1 1 calc R . . 
C2 C 0.3677(9) -0.0545(5) 0.9222(5) 0.0229(10) Uani 1 1 d . . . 
H2B H 0.3492 -0.0700 0.8408 0.027 Uiso 1 1 calc R . . 
H2C H 0.2307 -0.0934 0.9815 0.027 Uiso 1 1 calc R . . 
C3 C -0.3505(10) 1.0331(5) 0.5891(5) 0.0239(10) Uani 1 1 d . . . 
H3A H -0.2025 1.0644 0.5349 0.029 Uiso 1 1 calc R . . 
H3B H -0.3246 1.0383 0.6753 0.029 Uiso 1 1 calc R . . 
C4 C -0.3997(11) 0.8757(6) 0.4810(6) 0.0280(11) Uani 1 1 d . . . 
H4A H -0.4114 0.7810 0.4983 0.034 Uiso 1 1 calc R . . 
H4B H -0.2520 0.9027 0.4249 0.034 Uiso 1 1 calc R . . 

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 0.0137(3) 0.0185(4) 0.0126(3) -0.0059(3) -0.0004(2) -0.0009(2) 
Co2 0.0149(3) 0.0171(4) 0.0120(3) -0.0054(3) -0.0016(2) -0.0020(2) 
P1 0.0124(5) 0.0148(6) 0.0125(6) -0.0065(5) -0.0012(4) 0.0000(4) 
P2 0.0127(5) 0.0138(6) 0.0116(6) -0.0051(4) -0.0018(4) -0.0012(4) 
O1 0.0326(19) 0.0230(18) 0.0126(16) -0.0051(14) 0.0036(13) 0.0009(15) 
O2 0.0117(15) 0.0269(19) 0.043(2) -0.0203(18) -0.0013(14) -0.0003(13) 
O3 0.0153(14) 0.0239(17) 0.0240(17) -0.0159(15) 0.0033(12) -0.0068(13) 
O4 0.0126(14) 0.0269(18) 0.0236(17) -0.0164(15) -0.0041(12) 0.0034(13) 
O5 0.0369(19) 0.0180(17) 0.0112(16) -0.0027(13) -0.0067(14) -0.0065(14) 
O6 0.0105(15) 0.0274(19) 0.045(2) -0.0190(17) 0.0018(14) -0.0034(13) 
O7 0.0254(17) 0.0172(17) 0.0187(17) -0.0026(14) -0.0050(13) 0.0008(13) 
O8 0.0302(18) 0.0172(17) 0.0179(17) -0.0027(14) -0.0022(14) -0.0027(14) 
N1 0.021(2) 0.026(2) 0.023(2) -0.0064(18) -0.0057(16) -0.0071(17) 
N2 0.027(2) 0.025(2) 0.023(2) -0.0029(18) -0.0050(17) 0.0016(18) 
C1 0.021(2) 0.021(2) 0.032(3) -0.013(2) 0.000(2) -0.0010(19) 
C2 0.019(2) 0.029(3) 0.021(2) -0.010(2) -0.0033(18) -0.0053(19) 
C3 0.023(2) 0.034(3) 0.021(2) -0.015(2) -0.0020(18) -0.009(2) 
C4 0.032(3) 0.022(3) 0.031(3) -0.014(2) 0.000(2) 0.002(2) 

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

loop_ 
_geom_bond_atom_site_label_1 
_geom_bond_atom_site_label_2 
_geom_bond_distance 
_geom_bond_site_symmetry_2 
_geom_bond_publ_flag 
Co1 O1 1.930(3) . ? 
Co1 O2 1.945(3) . ? 
Co1 O3 1.997(3) . ? 
Co1 O4 2.009(3) . ? 
Co2 O5 1.925(3) . ? 
Co2 O6 1.940(4) . ? 
Co2 O4 2.003(3) 1_455 ? 
Co2 O3 2.011(3) . ? 
P1 O1 1.527(3) 2_566 ? 
P1 O7 1.527(3) . ? 
P1 O2 1.530(3) 1_455 ? 
P1 O3 1.572(3) . ? 
P2 O8 1.520(4) . ? 
P2 O5 1.524(3) 2_567 ? 
P2 O6 1.525(3) . ? 
P2 O4 1.573(3) . ? 
O1 P1 1.527(3) 2_566 ? 
O2 P1 1.530(3) 1_655 ? 
O4 Co2 2.003(3) 1_655 ? 
O5 P2 1.524(3) 2_567 ? 
N1 C1 1.482(6) . ? 
N1 C2 1.493(6) . ? 
N1 H10A 0.9000 . ? 
N1 H10B 0.9000 . ? 
N2 C3 1.474(7) . ? 
N2 C4 1.490(7) . ? 
N2 H20A 0.9000 . ? 
N2 H20B 0.9000 . ? 
C1 C2 1.512(6) 2_657 ? 
C1 H1A 0.9700 . ? 
C1 H1B 0.9700 . ? 
C2 C1 1.512(6) 2_657 ? 
C2 H2B 0.9700 . ? 
C2 H2C 0.9700 . ? 
C3 C4 1.506(7) 2_476 ? 
C3 H3A 0.9700 . ? 
C3 H3B 0.9700 . ? 
C4 C3 1.506(7) 2_476 ? 
C4 H4A 0.9700 . ? 
C4 H4B 0.9700 . ? 

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 
O1 Co1 O2 121.18(16) . . ? 
O1 Co1 O3 110.47(15) . . ? 
O2 Co1 O3 107.64(15) . . ? 
O1 Co1 O4 113.49(15) . . ? 
O2 Co1 O4 98.85(13) . . ? 
O3 Co1 O4 103.35(13) . . ? 
O5 Co2 O6 117.75(16) . . ? 
O5 Co2 O4 111.89(16) . 1_455 ? 
O6 Co2 O4 109.43(14) . 1_455 ? 
O5 Co2 O3 114.24(14) . . ? 
O6 Co2 O3 100.01(14) . . ? 
O4 Co2 O3 101.84(13) 1_455 . ? 
O1 P1 O7 111.2(2) 2_566 . ? 
O1 P1 O2 112.6(2) 2_566 1_455 ? 
O7 P1 O2 107.2(2) . 1_455 ? 
O1 P1 O3 106.55(19) 2_566 . ? 
O7 P1 O3 109.93(19) . . ? 
O2 P1 O3 109.36(18) 1_455 . ? 
O8 P2 O5 111.1(2) . 2_567 ? 
O8 P2 O6 108.2(2) . . ? 
O5 P2 O6 112.9(2) 2_567 . ? 
O8 P2 O4 109.7(2) . . ? 
O5 P2 O4 106.84(18) 2_567 . ? 
O6 P2 O4 108.07(19) . . ? 
P1 O1 Co1 133.6(2) 2_566 . ? 
P1 O2 Co1 135.8(2) 1_655 . ? 
P1 O3 Co1 116.13(17) . . ? 
P1 O3 Co2 125.60(19) . . ? 
Co1 O3 Co2 118.11(16) . . ? 
P2 O4 Co2 115.23(17) . 1_655 ? 
P2 O4 Co1 123.90(18) . . ? 
Co2 O4 Co1 120.87(15) 1_655 . ? 
P2 O5 Co2 134.8(2) 2_567 . ? 
P2 O6 Co2 137.0(2) . . ? 
C1 N1 C2 111.4(4) . . ? 
C1 N1 H10A 109.3 . . ? 
C2 N1 H10A 109.3 . . ? 
C1 N1 H10B 109.3 . . ? 
C2 N1 H10B 109.3 . . ? 
H10A N1 H10B 108.0 . . ? 
C3 N2 C4 111.9(4) . . ? 
C3 N2 H20A 109.2 . . ? 
C4 N2 H20A 109.2 . . ? 
C3 N2 H20B 109.2 . . ? 
C4 N2 H20B 109.2 . . ? 
H20A N2 H20B 107.9 . . ? 
N1 C1 C2 109.0(4) . 2_657 ? 
N1 C1 H1A 109.9 . . ? 
C2 C1 H1A 109.9 2_657 . ? 
N1 C1 H1B 109.9 . . ? 
C2 C1 H1B 109.9 2_657 . ? 
H1A C1 H1B 108.3 . . ? 
N1 C2 C1 110.6(4) . 2_657 ? 
N1 C2 H2B 109.5 . . ? 
C1 C2 H2B 109.5 2_657 . ? 
N1 C2 H2C 109.5 . . ? 
C1 C2 H2C 109.5 2_657 . ? 
H2B C2 H2C 108.1 . . ? 
N2 C3 C4 110.4(4) . 2_476 ? 
N2 C3 H3A 109.6 . . ? 
C4 C3 H3A 109.6 2_476 . ? 
N2 C3 H3B 109.6 . . ? 
C4 C3 H3B 109.6 2_476 . ? 
H3A C3 H3B 108.1 . . ? 
N2 C4 C3 107.9(4) . 2_476 ? 
N2 C4 H4A 110.1 . . ? 
C3 C4 H4A 110.1 2_476 . ? 
N2 C4 H4B 110.1 . . ? 
C3 C4 H4B 110.1 2_476 . ? 
H4A C4 H4B 108.4 . . ? 

_diffrn_measured_fraction_theta_max    0.878 
_diffrn_reflns_theta_full              28.20 
_diffrn_measured_fraction_theta_full   0.878 
_refine_diff_density_max    1.137 
_refine_diff_density_min   -1.369 
_refine_diff_density_rms    0.211 

# COMPOUND V END OF CIF
#------------------------------------------------------------

data_315nm_(Compound_VI)
_database_code_CSD                168264
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C1.71 H0 Co N0.71 O3.43 P0.86' 
_chemical_formula_weight          170.93 

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            ? 
_symmetry_space_group_name_H-M    ? 

loop_ 
_symmetry_equiv_pos_as_xyz 
'x, y, z' 
'-y, x-y, z' 
'-x+y, -x, z' 
'x+2/3, y+1/3, z+1/3' 
'-y+2/3, x-y+1/3, z+1/3' 
'-x+y+2/3, -x+1/3, z+1/3' 
'x+1/3, y+2/3, z+2/3' 
'-y+1/3, x-y+2/3, z+2/3' 
'-x+y+1/3, -x+2/3, z+2/3' 
'-x, -y, -z' 
'y, -x+y, -z' 
'x-y, x, -z' 
'-x+2/3, -y+1/3, -z+1/3' 
'y+2/3, -x+y+1/3, -z+1/3' 
'x-y+2/3, x+1/3, -z+1/3' 
'-x+1/3, -y+2/3, -z+2/3' 
'y+1/3, -x+y+2/3, -z+2/3' 
'x-y+1/3, x+2/3, -z+2/3' 

_cell_length_a                    13.4892(18) 
_cell_length_b                    13.4892(18) 
_cell_length_c                    14.984(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 120.00 
_cell_volume                      2361.2(6) 
_cell_formula_units_Z             21 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        Rhombus shaped 
_exptl_crystal_colour             Deep purple blue 
_exptl_crystal_size_max           0.2mm 
_exptl_crystal_size_mid           0.08mm 
_exptl_crystal_size_min           0.08mm 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     2.524 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1734 
_exptl_absorpt_coefficient_mu     4.008 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       293(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   Siemen's SMART-CCD 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             4707 
_diffrn_reflns_av_R_equivalents   0.0991 
_diffrn_reflns_av_sigmaI/netI     0.0680 
_diffrn_reflns_limit_h_min        -9 
_diffrn_reflns_limit_h_max        17 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -17 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          2.21 
_diffrn_reflns_theta_max          28.31 
_reflns_number_total              1234 
_reflns_number_gt                 841 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 

_refine_special_details 
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ 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/[\s^2^(Fo^2^)+(0.0783P)^2^+34.0005P] where P=(Fo^2^+2Fc^2^)/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          1234 
_refine_ls_number_parameters      101 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1037 
_refine_ls_R_factor_gt            0.0664 
_refine_ls_wR_factor_ref          0.1796 
_refine_ls_wR_factor_gt           0.1592 
_refine_ls_goodness_of_fit_ref    1.032 
_refine_ls_restrained_S_all       1.032 
_refine_ls_shift/su_max           0.020 
_refine_ls_shift/su_mean          0.002 

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 
C2 C 0.124(5) -0.066(5) 0.894(3) 0.37(3) Uiso 1 1 d . . . 
C1 C 0.111(9) 0.016(10) 0.841(8) 0.53(5) Uiso 1 1 d . . . 
Co1 Co 0.24863(8) 0.03935(10) 0.59137(7) 0.0414(4) Uani 0.962(10) 1 d P . . 
Co2 Co 0.0000 0.0000 0.47577(19) 0.0330(11) Uani 0.50 3 d SP . . 
P1 P 0.20068(17) 0.2291(2) 0.60752(13) 0.0516(9) Uani 0.993(12) 1 d P . . 
O1 O 0.2869(10) 0.2886(17) 0.6865(7) 0.068(6) Uani 0.53(2) 1 d P . . 
O1A O 0.2795(9) 0.2026(13) 0.6695(10) 0.051(5) Uani 0.47(2) 1 d P . . 
O4 O 0.1513(10) 0.1099(12) 0.594(3) 0.042(6) Uani 0.64(7) 1 d P . . 
O3 O 0.3066(5) 0.0439(7) 0.4697(4) 0.075(2) Uani 1 1 d . . . 
O2 O 0.159(4) -0.1105(15) 0.633(3) 0.048(7) Uani 0.54(12) 1 d P . . 
O4A O 0.1376(16) 0.0980(14) 0.548(3) 0.030(7) Uani 0.36(7) 1 d P . . 
O2A O 0.119(6) -0.107(2) 0.657(3) 0.057(12) Uani 0.46(12) 1 d P . . 
N2 N 0.1667 -0.1667 0.8333 0.144(7) Uiso 1 2 d S . . 
N1 N 0.0000 0.0000 0.81(2) 1.0(3) Uiso 1 3 d S . . 

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 0.0280(6) 0.0536(7) 0.0456(7) 0.0050(5) -0.0001(4) 0.0226(5) 
Co2 0.0258(10) 0.0258(10) 0.047(3) 0.000 0.000 0.0129(5) 
P1 0.0330(12) 0.0805(19) 0.0319(12) -0.0024(10) -0.0018(8) 0.0212(11) 
O1 0.045(7) 0.110(15) 0.047(7) -0.032(7) -0.026(5) 0.037(7) 
O1A 0.035(6) 0.052(10) 0.057(8) 0.011(7) -0.011(5) 0.015(5) 
O4 0.025(4) 0.034(5) 0.061(17) -0.009(6) -0.015(6) 0.011(4) 
O3 0.056(4) 0.141(7) 0.048(4) -0.002(4) -0.002(3) 0.064(4) 
O2 0.044(11) 0.051(7) 0.053(11) 0.019(7) -0.002(11) 0.027(7) 
O4A 0.018(7) 0.036(7) 0.030(18) -0.024(7) -0.019(7) 0.009(5) 
O2A 0.05(2) 0.063(10) 0.044(13) -0.004(9) -0.019(12) 0.016(9) 

_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 
C2 C1 1.44(11) . ? 
C2 N2 1.95(5) . ? 
C1 N1 1.48(17) . ? 
Co1 O2 1.87(2) . ? 
Co1 O1 1.923(11) 13_556 ? 
Co1 O4 1.970(9) . ? 
Co1 O1A 1.972(12) 13_556 ? 
Co1 O3 1.973(6) . ? 
Co1 O4A 2.11(3) . ? 
Co1 O2A 2.12(5) . ? 
Co1 O1A 2.340(19) . ? 
Co2 Co2 0.726(6) 10_556 ? 
Co2 O4A 1.69(3) 10_556 ? 
Co2 O4A 1.69(3) 12_556 ? 
Co2 O4A 1.69(3) 11_556 ? 
Co2 O4A 1.98(4) . ? 
Co2 O4A 1.98(4) 2 ? 
Co2 O4A 1.98(4) 3 ? 
Co2 O4 2.11(3) 10_556 ? 
Co2 O4 2.11(3) 11_556 ? 
Co2 O4 2.11(3) 12_556 ? 
P1 O4 1.413(18) . ? 
P1 O2A 1.45(2) 2 ? 
P1 O3 1.502(6) 12_556 ? 
P1 O1 1.569(10) . ? 
P1 O1A 1.581(11) . ? 
P1 O2 1.61(3) 2 ? 
P1 O4A 1.77(3) . ? 
O1 O1A 1.143(17) . ? 
O1 Co1 1.923(11) 13_556 ? 
O1A Co1 1.972(12) 13_556 ? 
O4 O4A 0.710(14) . ? 
O4 Co2 2.11(3) 10_556 ? 
O3 P1 1.502(6) 11_556 ? 
O2 O2A 0.67(4) . ? 
O2 P1 1.61(3) 3 ? 
O4A Co2 1.69(3) 10_556 ? 
O2A P1 1.45(2) 3 ? 
N2 C2 1.95(5) 16_546 ? 
N1 C1 1.48(17) 3 ? 
N1 C1 1.48(17) 2 ? 

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 
C1 C2 N2 118(6) . . ? 
C2 C1 N1 125(10) . . ? 
O2 Co1 O1 88.7(11) . 13_556 ? 
O2 Co1 O4 106.9(16) . . ? 
O1 Co1 O4 142.6(12) 13_556 . ? 
O2 Co1 O1A 112.8(6) . 13_556 ? 
O1 Co1 O1A 34.1(5) 13_556 13_556 ? 
O4 Co1 O1A 109.7(11) . 13_556 ? 
O2 Co1 O3 112.0(17) . . ? 
O1 Co1 O3 93.2(4) 13_556 . ? 
O4 Co1 O3 110.8(11) . . ? 
O1A Co1 O3 104.6(5) 13_556 . ? 
O2 Co1 O4A 108.3(13) . . ? 
O1 Co1 O4A 158.1(10) 13_556 . ? 
O4 Co1 O4A 19.6(4) . . ? 
O1A Co1 O4A 124.1(10) 13_556 . ? 
O3 Co1 O4A 92.9(12) . . ? 
O2 Co1 O2A 18.0(8) . . ? 
O1 Co1 O2A 98.5(16) 13_556 . ? 
O4 Co1 O2A 90(2) . . ? 
O1A Co1 O2A 114.1(7) 13_556 . ? 
O3 Co1 O2A 126.0(17) . . ? 
O4A Co1 O2A 95(2) . . ? 
O2 Co1 O1A 124.4(17) . . ? 
O1 Co1 O1A 91.2(6) 13_556 . ? 
O4 Co1 O1A 51.9(10) . . ? 
O1A Co1 O1A 57.9(7) 13_556 . ? 
O3 Co1 O1A 123.5(4) . . ? 
O4A Co1 O1A 68.0(11) . . ? 
O2A Co1 O1A 109(2) . . ? 
Co2 Co2 O4A 102.3(16) 10_556 10_556 ? 
Co2 Co2 O4A 102.3(16) 10_556 12_556 ? 
O4A Co2 O4A 115.6(11) 10_556 12_556 ? 
Co2 Co2 O4A 102.3(16) 10_556 11_556 ? 
O4A Co2 O4A 115.6(11) 10_556 11_556 ? 
O4A Co2 O4A 115.6(11) 12_556 11_556 ? 
Co2 Co2 O4A 56.7(11) 10_556 . ? 
O4A Co2 O4A 159.0(6) 10_556 . ? 
O4A Co2 O4A 73.1(15) 12_556 . ? 
O4A Co2 O4A 73.1(15) 11_556 . ? 
Co2 Co2 O4A 56.7(11) 10_556 2 ? 
O4A Co2 O4A 73.1(15) 10_556 2 ? 
O4A Co2 O4A 73.1(15) 12_556 2 ? 
O4A Co2 O4A 159.0(6) 11_556 2 ? 
O4A Co2 O4A 92.7(15) . 2 ? 
Co2 Co2 O4A 56.7(11) 10_556 3 ? 
O4A Co2 O4A 73.1(15) 10_556 3 ? 
O4A Co2 O4A 159.0(6) 12_556 3 ? 
O4A Co2 O4A 73.1(15) 11_556 3 ? 
O4A Co2 O4A 92.7(15) . 3 ? 
O4A Co2 O4A 92.7(15) 2 3 ? 
Co2 Co2 O4 119.9(8) 10_556 10_556 ? 
O4A Co2 O4 17.6(9) 10_556 10_556 ? 
O4A Co2 O4 109.1(12) 12_556 10_556 ? 
O4A Co2 O4 107.8(17) 11_556 10_556 ? 
O4A Co2 O4 176.5(6) . 10_556 ? 
O4A Co2 O4 85.5(15) 2 10_556 ? 
O4A Co2 O4 84.4(11) 3 10_556 ? 
Co2 Co2 O4 119.9(8) 10_556 11_556 ? 
O4A Co2 O4 109.1(12) 10_556 11_556 ? 
O4A Co2 O4 107.8(17) 12_556 11_556 ? 
O4A Co2 O4 17.6(9) 11_556 11_556 ? 
O4A Co2 O4 84.4(11) . 11_556 ? 
O4A Co2 O4 176.5(6) 2 11_556 ? 
O4A Co2 O4 85.5(15) 3 11_556 ? 
O4 Co2 O4 97.3(11) 10_556 11_556 ? 
Co2 Co2 O4 119.9(8) 10_556 12_556 ? 
O4A Co2 O4 107.8(16) 10_556 12_556 ? 
O4A Co2 O4 17.6(9) 12_556 12_556 ? 
O4A Co2 O4 109.1(12) 11_556 12_556 ? 
O4A Co2 O4 85.5(15) . 12_556 ? 
O4A Co2 O4 84.4(11) 2 12_556 ? 
O4A Co2 O4 176.5(6) 3 12_556 ? 
O4 Co2 O4 97.3(11) 10_556 12_556 ? 
O4 Co2 O4 97.3(11) 11_556 12_556 ? 
O4 P1 O2A 98(3) . 2 ? 
O4 P1 O3 117.8(15) . 12_556 ? 
O2A P1 O3 126(4) 2 12_556 ? 
O4 P1 O1 119.7(16) . . ? 
O2A P1 O1 92.1(11) 2 . ? 
O3 P1 O1 102.2(6) 12_556 . ? 
O4 P1 O1A 79.2(13) . . ? 
O2A P1 O1A 112(3) 2 . ? 
O3 P1 O1A 113.9(5) 12_556 . ? 
O1 P1 O1A 42.5(6) . . ? 
O4 P1 O2 114.5(13) . 2 ? 
O2A P1 O2 24.5(19) 2 2 ? 
O3 P1 O2 101(2) 12_556 2 ? 
O1 P1 O2 97.9(10) . 2 ? 
O1A P1 O2 130.1(18) . 2 ? 
O4 P1 O4A 22.4(6) . . ? 
O2A P1 O4A 105(2) 2 . ? 
O3 P1 O4A 97.6(13) 12_556 . ? 
O1 P1 O4A 138.8(14) . . ? 
O1A P1 O4A 96.3(14) . . ? 
O2 P1 O4A 113.2(8) 2 . ? 
O1A O1 P1 69.3(8) . . ? 
O1A O1 Co1 75.3(10) . 13_556 ? 
P1 O1 Co1 141.0(11) . 13_556 ? 
O1 O1A P1 68.2(8) . . ? 
O1 O1A Co1 70.6(9) . 13_556 ? 
P1 O1A Co1 135.7(10) . 13_556 ? 
O1 O1A Co1 162.0(11) . . ? 
P1 O1A Co1 95.5(7) . . ? 
Co1 O1A Co1 122.1(7) 13_556 . ? 
O4A O4 P1 108(2) . . ? 
O4A O4 Co1 92(3) . . ? 
P1 O4 Co1 120.2(9) . . ? 
O4A O4 Co2 46.1(17) . 10_556 ? 
P1 O4 Co2 127.6(11) . 10_556 ? 
Co1 O4 Co2 107.1(12) . 10_556 ? 
P1 O3 Co1 118.0(4) 11_556 . ? 
O2A O2 P1 64(3) . 3 ? 
O2A O2 Co1 102(3) . . ? 
P1 O2 Co1 127.2(10) 3 . ? 
O4 O4A Co2 116(2) . 10_556 ? 
O4 O4A P1 49.4(15) . . ? 
Co2 O4A P1 132.8(10) 10_556 . ? 
O4 O4A Co2 137(2) . . ? 
Co2 O4A Co2 21.0(6) 10_556 . ? 
P1 O4A Co2 139.9(12) . . ? 
O4 O4A Co1 69(3) . . ? 
Co2 O4A Co1 118.5(9) 10_556 . ? 
P1 O4A Co1 98.3(18) . . ? 
Co2 O4A Co1 121.3(9) . . ? 
O2 O2A P1 92(4) . 3 ? 
O2 O2A Co1 60(3) . . ? 
P1 O2A Co1 121(3) 3 . ? 
C2 N2 C2 180.000(14) . 16_546 ? 
C1 N1 C1 110(10) 3 . ? 
C1 N1 C1 110(10) 3 2 ? 
C1 N1 C1 110(10) . 2 ? 

_diffrn_measured_fraction_theta_max    0.944 
_diffrn_reflns_theta_full              28.31 
_diffrn_measured_fraction_theta_full   0.944 
_refine_diff_density_max    1.805 
_refine_diff_density_min   -0.752 
_refine_diff_density_rms    0.158 

# COMPOUND VI END OF CIF
#----------------------------------------------------------------