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

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#
#                 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
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  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_a
#TrackingRef 'co-pmb.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H7 Co2 O6 P'
_chemical_formula_sum            'C8 H7 Co2 O6 P'
_chemical_formula_weight         347.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   Cc
_symmetry_space_group_name_Hall  'C -2yc'

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'

_cell_length_a                   7.3437(19)
_cell_length_b                   24.282(6)
_cell_length_c                   5.3533(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.061(4)
_cell_angle_gamma                90.00
_cell_volume                     953.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1194
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      28.12

_exptl_crystal_description       sheet-like
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    3.660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2366
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         2.90
_diffrn_reflns_theta_max         24.97
_reflns_number_total             1563
_reflns_number_gt                1454
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0271P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_number_reflns         1563
_refine_ls_number_parameters     154
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0705
_refine_ls_wR_factor_gt          0.0698
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.82861(10) 0.03647(4) 0.36113(13) 0.0147(2) Uani 1 1 d . . .
Co2 Co 0.23946(12) -0.00702(3) 0.97530(15) 0.0161(2) Uani 1 1 d . . .
P1 P 0.5813(2) 0.06755(7) 0.8156(3) 0.0133(4) Uani 1 1 d . . .
C1 C 0.3457(9) 0.1547(3) 0.8770(13) 0.0162(14) Uani 1 1 d . . .
C2 C 0.3592(10) 0.1904(3) 0.6759(13) 0.0241(16) Uani 1 1 d . . .
H2 H 0.4733 0.1964 0.6135 0.029 Uiso 1 1 calc R . .
C3 C 0.2131(10) 0.2167(3) 0.5670(14) 0.0297(18) Uani 1 1 d . . .
H3 H 0.2287 0.2399 0.4317 0.036 Uiso 1 1 calc R . .
C4 C 0.0407(9) 0.2094(3) 0.6546(14) 0.033(2) Uani 1 1 d . . .
H4 H -0.0598 0.2281 0.5838 0.040 Uiso 1 1 calc R . .
C5 C 0.0241(10) 0.1734(3) 0.8506(14) 0.0299(18) Uani 1 1 d . . .
H5 H -0.0910 0.1674 0.9097 0.036 Uiso 1 1 calc R . .
C6 C 0.1720(9) 0.1456(3) 0.9641(13) 0.0193(15) Uani 1 1 d . . .
C7 C 0.1306(9) 0.1044(3) 1.1614(11) 0.0168(15) Uani 1 1 d . . .
C8 C 0.5161(8) 0.1280(3) 0.9796(12) 0.0156(14) Uani 1 1 d . . .
H8A H 0.5004 0.1183 1.1529 0.019 Uiso 1 1 calc R . .
H8B H 0.6147 0.1545 0.9771 0.019 Uiso 1 1 calc R . .
O1 O 0.6715(5) 0.08308(19) 0.5784(8) 0.0176(11) Uani 1 1 d . . .
O2 O 0.7087(6) 0.03369(17) 0.9942(8) 0.0173(10) Uani 1 1 d . . .
O3 O 0.4055(6) 0.03498(19) 0.7563(8) 0.0151(10) Uani 1 1 d . . .
O4 O 0.2510(6) 0.06852(17) 1.2179(8) 0.0174(10) Uani 1 1 d . . .
O5 O -0.0262(6) 0.10413(19) 1.2446(9) 0.0223(11) Uani 1 1 d . . .
O6 O 0.0214(6) -0.0218(2) 1.1966(8) 0.0151(10) Uani 1 1 d . . .
H6D H 0.0076 -0.0565 1.2067 0.018 Uiso 1 1 d R . .


_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 2.027(4) . ?
Co1 O2 2.062(4) 2_554 ?
Co1 O5 2.073(5) 1_654 ?
Co1 O2 2.111(4) 1_554 ?
Co1 O6 2.217(5) 1_654 ?
Co1 O6 2.255(4) 2_654 ?
Co2 O3 2.004(4) 2 ?
Co2 O3 2.014(4) . ?
Co2 O4 2.037(4) 2_554 ?
Co2 O6 2.073(4) . ?
Co2 O6 2.241(5) 2_554 ?
Co2 O4 2.247(4) . ?
Co2 Co2 2.6983(7) 2 ?
Co2 Co2 2.6983(7) 2_554 ?
P1 O1 1.511(4) . ?
P1 O3 1.533(5) . ?
P1 O2 1.539(4) . ?
P1 C8 1.788(6) . ?
C1 C2 1.389(9) . ?
C1 C6 1.399(9) . ?
C1 C8 1.489(9) . ?
C2 C3 1.353(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.498(9) . ?
C7 O5 1.257(8) . ?
C7 O4 1.266(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
O2 Co1 2.062(4) 2 ?
O2 Co1 2.111(4) 1_556 ?
O3 Co2 2.004(4) 2_554 ?
O4 Co2 2.037(4) 2 ?
O5 Co1 2.073(5) 1_456 ?
O6 Co1 2.217(5) 1_456 ?
O6 Co2 2.241(5) 2 ?
O6 Co1 2.255(4) 2_455 ?
O6 H6D 0.8512 . ?

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 89.80(18) . 2_554 ?
O1 Co1 O5 92.74(19) . 1_654 ?
O2 Co1 O5 174.18(17) 2_554 1_654 ?
O1 Co1 O2 109.26(17) . 1_554 ?
O2 Co1 O2 97.49(16) 2_554 1_554 ?
O5 Co1 O2 86.62(19) 1_654 1_554 ?
O1 Co1 O6 168.39(17) . 1_654 ?
O2 Co1 O6 84.49(18) 2_554 1_654 ?
O5 Co1 O6 92.07(18) 1_654 1_654 ?
O2 Co1 O6 81.57(17) 1_554 1_654 ?
O1 Co1 O6 89.09(17) . 2_654 ?
O2 Co1 O6 81.71(18) 2_554 2_654 ?
O5 Co1 O6 93.08(18) 1_654 2_654 ?
O2 Co1 O6 161.65(15) 1_554 2_654 ?
O6 Co1 O6 80.10(14) 1_654 2_654 ?
O3 Co2 O3 104.2(2) 2 . ?
O3 Co2 O4 102.35(18) 2 2_554 ?
O3 Co2 O4 85.93(17) . 2_554 ?
O3 Co2 O6 88.29(17) 2 . ?
O3 Co2 O6 158.5(2) . . ?
O4 Co2 O6 108.74(19) 2_554 . ?
O3 Co2 O6 171.88(17) 2 2_554 ?
O3 Co2 O6 83.55(18) . 2_554 ?
O4 Co2 O6 80.35(17) 2_554 2_554 ?
O6 Co2 O6 83.59(17) . 2_554 ?
O3 Co2 O4 80.79(17) 2 . ?
O3 Co2 O4 85.28(17) . . ?
O4 Co2 O4 171.16(19) 2_554 . ?
O6 Co2 O4 79.46(17) . . ?
O6 Co2 O4 97.69(17) 2_554 . ?
O3 Co2 Co2 47.96(12) 2 2 ?
O3 Co2 Co2 123.06(13) . 2 ?
O4 Co2 Co2 140.00(14) 2_554 2 ?
O6 Co2 Co2 54.13(13) . 2 ?
O6 Co2 Co2 125.67(11) 2_554 2 ?
O4 Co2 Co2 47.57(11) . 2 ?
O3 Co2 Co2 139.05(12) 2 2_554 ?
O3 Co2 Co2 47.65(12) . 2_554 ?
O4 Co2 Co2 54.51(12) 2_554 2_554 ?
O6 Co2 Co2 129.02(12) . 2_554 ?
O6 Co2 Co2 48.55(11) 2_554 2_554 ?
O4 Co2 Co2 117.92(12) . 2_554 ?
Co2 Co2 Co2 165.47(7) 2 2_554 ?
O1 P1 O3 110.9(3) . . ?
O1 P1 O2 112.1(2) . . ?
O3 P1 O2 109.3(2) . . ?
O1 P1 C8 110.4(3) . . ?
O3 P1 C8 106.3(3) . . ?
O2 P1 C8 107.7(3) . . ?
C2 C1 C6 117.5(6) . . ?
C2 C1 C8 117.7(6) . . ?
C6 C1 C8 124.8(6) . . ?
C3 C2 C1 122.7(6) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C2 C3 C4 120.8(7) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 117.3(7) . . ?
C5 C4 H4 121.3 . . ?
C3 C4 H4 121.3 . . ?
C4 C5 C6 122.8(7) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C1 118.8(7) . . ?
C5 C6 C7 116.7(6) . . ?
C1 C6 C7 124.3(6) . . ?
O5 C7 O4 123.6(6) . . ?
O5 C7 C6 118.5(6) . . ?
O4 C7 C6 117.6(6) . . ?
C1 C8 P1 114.8(5) . . ?
C1 C8 H8A 108.6 . . ?
P1 C8 H8A 108.6 . . ?
C1 C8 H8B 108.6 . . ?
P1 C8 H8B 108.6 . . ?
H8A C8 H8B 107.5 . . ?
P1 O1 Co1 129.1(3) . . ?
P1 O2 Co1 118.9(3) . 2 ?
P1 O2 Co1 140.4(3) . 1_556 ?
Co1 O2 Co1 100.56(18) 2 1_556 ?
P1 O3 Co2 143.4(3) . 2_554 ?
P1 O3 Co2 132.1(3) . . ?
Co2 O3 Co2 84.38(17) 2_554 . ?
C7 O4 Co2 127.7(4) . 2 ?
C7 O4 Co2 114.8(4) . . ?
Co2 O4 Co2 77.93(14) 2 . ?
C7 O5 Co1 127.3(4) . 1_456 ?
Co2 O6 Co1 130.2(2) . 1_456 ?
Co2 O6 Co2 77.32(15) . 2 ?
Co1 O6 Co2 89.15(18) 1_456 2 ?
Co2 O6 Co1 92.50(17) . 2_455 ?
Co1 O6 Co1 91.73(17) 1_456 2_455 ?
Co2 O6 Co1 167.3(2) 2 2_455 ?
Co2 O6 H6D 107.8 . . ?
Co1 O6 H6D 121.7 1_456 . ?
Co2 O6 H6D 110.5 2 . ?
Co1 O6 H6D 79.7 2_455 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.2(11) . . . . ?
C8 C1 C2 C3 179.6(7) . . . . ?
C1 C2 C3 C4 0.6(12) . . . . ?
C2 C3 C4 C5 -1.9(12) . . . . ?
C3 C4 C5 C6 1.3(12) . . . . ?
C4 C5 C6 C1 0.4(11) . . . . ?
C4 C5 C6 C7 -175.3(7) . . . . ?
C2 C1 C6 C5 -1.6(10) . . . . ?
C8 C1 C6 C5 -179.9(7) . . . . ?
C2 C1 C6 C7 173.7(6) . . . . ?
C8 C1 C6 C7 -4.6(11) . . . . ?
C5 C6 C7 O5 -12.5(9) . . . . ?
C1 C6 C7 O5 172.0(7) . . . . ?
C5 C6 C7 O4 161.2(6) . . . . ?
C1 C6 C7 O4 -14.3(10) . . . . ?
C2 C1 C8 P1 -83.1(7) . . . . ?
C6 C1 C8 P1 95.1(7) . . . . ?
O1 P1 C8 C1 78.6(5) . . . . ?
O3 P1 C8 C1 -41.7(5) . . . . ?
O2 P1 C8 C1 -158.7(4) . . . . ?
O3 P1 O1 Co1 -79.4(4) . . . . ?
O2 P1 O1 Co1 43.0(4) . . . . ?
C8 P1 O1 Co1 163.1(3) . . . . ?
O2 Co1 O1 P1 24.0(3) 2_554 . . . ?
O5 Co1 O1 P1 -150.8(3) 1_654 . . . ?
O2 Co1 O1 P1 121.8(3) 1_554 . . . ?
O6 Co1 O1 P1 -36.4(11) 1_654 . . . ?
O6 Co1 O1 P1 -57.7(3) 2_654 . . . ?
O1 P1 O2 Co1 -53.7(3) . . . 2 ?
O3 P1 O2 Co1 69.7(3) . . . 2 ?
C8 P1 O2 Co1 -175.3(3) . . . 2 ?
O1 P1 O2 Co1 121.0(4) . . . 1_556 ?
O3 P1 O2 Co1 -115.6(4) . . . 1_556 ?
C8 P1 O2 Co1 -0.6(5) . . . 1_556 ?
O1 P1 O3 Co2 -3.8(6) . . . 2_554 ?
O2 P1 O3 Co2 -127.9(5) . . . 2_554 ?
C8 P1 O3 Co2 116.2(5) . . . 2_554 ?
O1 P1 O3 Co2 170.1(3) . . . . ?
O2 P1 O3 Co2 46.0(4) . . . . ?
C8 P1 O3 Co2 -69.9(4) . . . . ?
O3 Co2 O3 P1 -30.9(3) 2 . . . ?
O4 Co2 O3 P1 -132.6(4) 2_554 . . . ?
O6 Co2 O3 P1 93.1(6) . . . . ?
O6 Co2 O3 P1 146.7(4) 2_554 . . . ?
O4 Co2 O3 P1 48.4(4) . . . . ?
Co2 Co2 O3 P1 17.9(5) 2 . . . ?
Co2 Co2 O3 P1 -176.3(5) 2_554 . . . ?
O3 Co2 O3 Co2 145.4(2) 2 . . 2_554 ?
O4 Co2 O3 Co2 43.71(17) 2_554 . . 2_554 ?
O6 Co2 O3 Co2 -90.6(5) . . . 2_554 ?
O6 Co2 O3 Co2 -37.02(15) 2_554 . . 2_554 ?
O4 Co2 O3 Co2 -135.32(18) . . . 2_554 ?
Co2 Co2 O3 Co2 -165.82(8) 2 . . 2_554 ?
O5 C7 O4 Co2 -6.6(9) . . . 2 ?
C6 C7 O4 Co2 -180.0(4) . . . 2 ?
O5 C7 O4 Co2 87.1(7) . . . . ?
C6 C7 O4 Co2 -86.2(6) . . . . ?
O3 Co2 O4 C7 -165.8(5) 2 . . . ?
O3 Co2 O4 C7 89.0(4) . . . . ?
O4 Co2 O4 C7 82.7(16) 2_554 . . . ?
O6 Co2 O4 C7 -75.8(4) . . . . ?
O6 Co2 O4 C7 6.2(4) 2_554 . . . ?
Co2 Co2 O4 C7 -126.2(5) 2 . . . ?
Co2 Co2 O4 C7 53.0(4) 2_554 . . . ?
O3 Co2 O4 Co2 -39.57(15) 2 . . 2 ?
O3 Co2 O4 Co2 -144.80(17) . . . 2 ?
O4 Co2 O4 Co2 -151.1(14) 2_554 . . 2 ?
O6 Co2 O4 Co2 50.40(15) . . . 2 ?
O6 Co2 O4 Co2 132.37(15) 2_554 . . 2 ?
Co2 Co2 O4 Co2 179.17(4) 2_554 . . 2 ?
O4 C7 O5 Co1 -27.3(9) . . . 1_456 ?
C6 C7 O5 Co1 146.0(5) . . . 1_456 ?
O3 Co2 O6 Co1 114.2(3) 2 . . 1_456 ?
O3 Co2 O6 Co1 -12.2(7) . . . 1_456 ?
O4 Co2 O6 Co1 -143.3(3) 2_554 . . 1_456 ?
O6 Co2 O6 Co1 -65.8(3) 2_554 . . 1_456 ?
O4 Co2 O6 Co1 33.3(3) . . . 1_456 ?
Co2 Co2 O6 Co1 77.9(3) 2 . . 1_456 ?
Co2 Co2 O6 Co1 -84.3(3) 2_554 . . 1_456 ?
O3 Co2 O6 Co2 36.38(16) 2 . . 2 ?
O3 Co2 O6 Co2 -90.1(5) . . . 2 ?
O4 Co2 O6 Co2 138.84(17) 2_554 . . 2 ?
O6 Co2 O6 Co2 -143.6(2) 2_554 . . 2 ?
O4 Co2 O6 Co2 -44.57(14) . . . 2 ?
Co2 Co2 O6 Co2 -162.11(10) 2_554 . . 2 ?
O3 Co2 O6 Co1 -151.4(2) 2 . . 2_455 ?
O3 Co2 O6 Co1 82.2(5) . . . 2_455 ?
O4 Co2 O6 Co1 -48.9(2) 2_554 . . 2_455 ?
O6 Co2 O6 Co1 28.60(5) 2_554 . . 2_455 ?
O4 Co2 O6 Co1 127.68(19) . . . 2_455 ?
Co2 Co2 O6 Co1 172.2(2) 2 . . 2_455 ?
Co2 Co2 O6 Co1 10.1(3) 2_554 . . 2_455 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        24.97
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.102
_database_code_depnum_ccdc_archive 'CCDC 908055'
#######################################################################
#
#                 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_a2
#TrackingRef 'cu-pmb.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H14 Cu4 O12 P2'
_chemical_formula_weight         714.37

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'
Cu Cu 0.3201 1.2651 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'


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

_cell_length_a                   9.917(6)
_cell_length_b                   7.450(4)
_cell_length_c                   28.101(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2076(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3433
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      25.00

_exptl_crystal_description       sheet
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_exptl_absorpt_coefficient_mu    4.262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.180
_exptl_absorpt_correction_T_max  0.653
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9685
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3433
_reflns_number_gt                2788
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0482P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.59(3)
_refine_ls_number_reflns         3433
_refine_ls_number_parameters     308
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1038
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.955
_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
Cu1 Cu 0.27578(10) 0.15274(14) 0.43960(5) 0.0143(3) Uani 1 1 d . . .
Cu2 Cu 0.49340(10) 0.34708(14) 0.49360(6) 0.0161(3) Uani 1 1 d . . .
Cu3 Cu 0.45360(10) 0.50821(14) 0.39636(5) 0.0146(3) Uani 1 1 d . . .
Cu4 Cu 0.31478(11) -0.00776(14) 0.53689(5) 0.0137(3) Uani 1 1 d . . .
P1 P 0.7007(2) 1.2303(3) 0.39530(10) 0.0144(5) Uani 1 1 d U . .
P2 P 0.5683(2) 0.7299(4) 0.53786(12) 0.0162(6) Uani 1 1 d U . .
C1 C 0.7237(9) 0.8117(12) 0.3214(3) 0.0151(19) Uani 1 1 d U . .
C2 C 0.8048(9) 0.7054(14) 0.2927(4) 0.020(2) Uani 1 1 d . . .
H2 H 0.8027 0.5810 0.2953 0.024 Uiso 1 1 calc R . .
C3 C 0.8896(10) 0.7888(15) 0.2598(4) 0.029(2) Uani 1 1 d U . .
H3 H 0.9462 0.7186 0.2411 0.035 Uiso 1 1 calc R . .
C4 C 0.8916(11) 0.9719(16) 0.2545(4) 0.029(2) Uani 1 1 d U . .
H4 H 0.9486 1.0248 0.2323 0.035 Uiso 1 1 calc R . .
C5 C 0.8061(10) 1.0797(18) 0.2830(4) 0.026(2) Uani 1 1 d U . .
H5 H 0.8073 1.2038 0.2795 0.031 Uiso 1 1 calc R . .
C6 C 0.7194(10) 1.0008(13) 0.3166(5) 0.018(3) Uani 1 1 d . . .
C7 C 0.6332(8) 0.7177(13) 0.3561(3) 0.0149(16) Uani 1 1 d U . .
C8 C 0.6247(9) 1.1202(13) 0.3447(4) 0.020(2) Uani 1 1 d . . .
H8A H 0.5495 1.0482 0.3558 0.024 Uiso 1 1 calc R . .
H8B H 0.5888 1.2113 0.3235 0.024 Uiso 1 1 calc R . .
C9 C 0.5472(9) 0.3114(13) 0.6120(3) 0.017(2) Uani 1 1 d . . .
C10 C 0.4651(9) 0.2063(14) 0.6425(4) 0.019(2) Uani 1 1 d . . .
H14 H 0.4689 0.0818 0.6407 0.023 Uiso 1 1 calc R . .
C11 C 0.3819(9) 0.2848(15) 0.6740(4) 0.027(2) Uani 1 1 d . . .
H9 H 0.3274 0.2151 0.6936 0.032 Uiso 1 1 calc R . .
C12 C 0.3781(11) 0.4707(15) 0.6771(5) 0.032(3) Uani 1 1 d . . .
H10 H 0.3185 0.5255 0.6981 0.038 Uiso 1 1 calc R . .
C13 C 0.4601(10) 0.5729(16) 0.6498(4) 0.025(2) Uani 1 1 d . . .
H11 H 0.4578 0.6970 0.6534 0.030 Uiso 1 1 calc R . .
C14 C 0.5475(9) 0.4996(11) 0.6166(5) 0.014(3) Uani 1 1 d . . .
C15 C 0.6359(9) 0.2183(13) 0.5771(4) 0.016(2) Uani 1 1 d . . .
C16 C 0.6423(9) 0.6173(13) 0.5889(3) 0.017(2) Uani 1 1 d . . .
H16A H 0.7172 0.5444 0.5779 0.020 Uiso 1 1 calc R . .
H16B H 0.6786 0.7076 0.6102 0.020 Uiso 1 1 calc R . .
O1 O 0.6297(6) 0.7647(9) 0.3991(3) 0.0142(14) Uani 1 1 d U . .
O2 O 0.5621(6) 0.5882(9) 0.3411(2) 0.0169(14) Uani 1 1 d U . .
O3 O 0.7505(6) 1.1027(8) 0.4327(3) 0.0177(10) Uani 1 1 d U . .
O4 O 0.5894(6) 1.3435(9) 0.4194(2) 0.0181(15) Uani 1 1 d . . .
O5 O 0.8117(6) 1.3461(10) 0.3740(3) 0.0257(17) Uani 1 1 d . . .
O6 O 0.7085(6) 0.0868(9) 0.5922(2) 0.0168(15) Uani 1 1 d . . .
O7 O 0.6412(6) 0.2653(9) 0.5339(3) 0.0197(15) Uani 1 1 d . . .
O8 O 0.6795(6) 0.8433(9) 0.5138(2) 0.0171(15) Uani 1 1 d . . .
O9 O 0.4575(6) 0.8456(10) 0.5594(3) 0.0259(18) Uani 1 1 d . . .
O10 O 0.5149(6) 0.6001(8) 0.5013(3) 0.0204(10) Uani 1 1 d U . .
O11 O 0.3431(6) 0.3976(8) 0.4476(2) 0.0153(14) Uani 1 1 d . . .
H11A H 0.2751 0.4796 0.4605 0.018 Uiso 1 1 calc R . .
O12 O 0.4258(5) 0.1032(8) 0.4857(2) 0.0142(14) Uani 1 1 d . . .
H12A H 0.4938 0.0210 0.4728 0.017 Uiso 1 1 calc R . .


_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
Cu1 O3 1.929(7) 4_465 ?
Cu1 O1 1.942(7) 4_465 ?
Cu1 O11 1.955(6) . ?
Cu1 O12 2.007(6) . ?
Cu1 O8 2.293(6) 4_465 ?
Cu1 Cu4 3.009(3) . ?
Cu1 Cu2 3.0095(17) . ?
Cu2 O10 1.910(7) . ?
Cu2 O7 1.949(6) . ?
Cu2 O12 1.949(6) . ?
Cu2 O11 2.008(6) . ?
Cu2 O4 2.293(6) 1_545 ?
Cu2 Cu3 3.011(3) . ?
Cu3 O5 1.885(6) 4_475 ?
Cu3 O4 1.933(6) 1_545 ?
Cu3 O2 1.982(7) . ?
Cu3 O11 1.988(6) . ?
Cu4 O9 1.897(7) 1_545 ?
Cu4 O8 1.929(6) 4_465 ?
Cu4 O6 1.968(7) 4_455 ?
Cu4 O12 1.991(6) . ?
P1 O3 1.501(7) . ?
P1 O5 1.520(7) . ?
P1 O4 1.546(6) . ?
P1 C8 1.807(10) . ?
P2 O10 1.506(7) . ?
P2 O9 1.522(7) . ?
P2 O8 1.546(7) . ?
P2 C16 1.816(9) . ?
C1 C2 1.387(13) . ?
C1 C6 1.416(13) . ?
C1 C7 1.499(12) . ?
C2 C3 1.394(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.416(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.406(16) . ?
C5 H5 0.9300 . ?
C6 C8 1.515(15) . ?
C7 O1 1.260(12) . ?
C7 O2 1.268(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C14 1.408(12) . ?
C9 C10 1.418(13) . ?
C9 C15 1.489(13) . ?
C10 C11 1.343(13) . ?
C10 H14 0.9300 . ?
C11 C12 1.388(14) . ?
C11 H9 0.9300 . ?
C12 C13 1.353(16) . ?
C12 H10 0.9300 . ?
C13 C14 1.385(16) . ?
C13 H11 0.9300 . ?
C14 C16 1.503(14) . ?
C15 O7 1.265(12) . ?
C15 O6 1.288(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
O1 Cu1 1.942(7) 4_565 ?
O3 Cu1 1.929(6) 4_565 ?
O4 Cu3 1.933(6) 1_565 ?
O4 Cu2 2.293(6) 1_565 ?
O5 Cu3 1.885(6) 4_575 ?
O6 Cu4 1.968(7) 4 ?
O8 Cu4 1.929(6) 4_565 ?
O8 Cu1 2.293(6) 4_565 ?
O9 Cu4 1.896(7) 1_565 ?
O11 H11A 0.9800 . ?
O12 H12A 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cu1 O1 99.0(3) 4_465 4_465 ?
O3 Cu1 O11 167.4(3) 4_465 . ?
O1 Cu1 O11 91.5(3) 4_465 . ?
O3 Cu1 O12 88.8(3) 4_465 . ?
O1 Cu1 O12 171.6(3) 4_465 . ?
O11 Cu1 O12 81.0(2) . . ?
O3 Cu1 O8 92.8(3) 4_465 4_465 ?
O1 Cu1 O8 102.6(3) 4_465 4_465 ?
O11 Cu1 O8 91.5(3) . 4_465 ?
O12 Cu1 O8 74.0(2) . 4_465 ?
O3 Cu1 Cu4 73.5(2) 4_465 . ?
O1 Cu1 Cu4 138.9(2) 4_465 . ?
O11 Cu1 Cu4 102.84(19) . . ?
O12 Cu1 Cu4 40.99(17) . . ?
O8 Cu1 Cu4 39.88(15) 4_465 . ?
O3 Cu1 Cu2 128.2(2) 4_465 . ?
O1 Cu1 Cu2 132.7(2) 4_465 . ?
O11 Cu1 Cu2 41.26(18) . . ?
O12 Cu1 Cu2 39.77(17) . . ?
O8 Cu1 Cu2 80.44(16) 4_465 . ?
Cu4 Cu1 Cu2 68.95(4) . . ?
O10 Cu2 O7 99.1(3) . . ?
O10 Cu2 O12 166.3(3) . . ?
O7 Cu2 O12 91.9(3) . . ?
O10 Cu2 O11 88.3(3) . . ?
O7 Cu2 O11 171.9(3) . . ?
O12 Cu2 O11 81.1(2) . . ?
O10 Cu2 O4 93.9(3) . 1_545 ?
O7 Cu2 O4 102.3(3) . 1_545 ?
O12 Cu2 O4 91.6(3) . 1_545 ?
O11 Cu2 O4 74.0(2) . 1_545 ?
O10 Cu2 Cu1 127.8(2) . . ?
O7 Cu2 Cu1 133.0(2) . . ?
O12 Cu2 Cu1 41.18(18) . . ?
O11 Cu2 Cu1 39.95(17) . . ?
O4 Cu2 Cu1 80.42(17) 1_545 . ?
O10 Cu2 Cu3 74.0(2) . . ?
O7 Cu2 Cu3 138.6(2) . . ?
O12 Cu2 Cu3 102.9(2) . . ?
O11 Cu2 Cu3 40.87(17) . . ?
O4 Cu2 Cu3 39.95(15) 1_545 . ?
Cu1 Cu2 Cu3 68.91(5) . . ?
O5 Cu3 O4 175.6(3) 4_475 1_545 ?
O5 Cu3 O2 88.4(3) 4_475 . ?
O4 Cu3 O2 94.3(3) 1_545 . ?
O5 Cu3 O11 93.9(3) 4_475 . ?
O4 Cu3 O11 83.0(3) 1_545 . ?
O2 Cu3 O11 172.6(3) . . ?
O5 Cu3 Cu2 129.0(2) 4_475 . ?
O4 Cu3 Cu2 49.59(19) 1_545 . ?
O2 Cu3 Cu2 139.48(18) . . ?
O11 Cu3 Cu2 41.37(18) . . ?
O9 Cu4 O8 175.5(3) 1_545 4_465 ?
O9 Cu4 O6 87.9(3) 1_545 4_455 ?
O8 Cu4 O6 94.8(3) 4_465 4_455 ?
O9 Cu4 O12 93.9(3) 1_545 . ?
O8 Cu4 O12 83.0(2) 4_465 . ?
O6 Cu4 O12 172.2(3) 4_455 . ?
O9 Cu4 Cu1 128.9(2) 1_545 . ?
O8 Cu4 Cu1 49.64(19) 4_465 . ?
O6 Cu4 Cu1 140.16(18) 4_455 . ?
O12 Cu4 Cu1 41.37(17) . . ?
O3 P1 O5 113.4(4) . . ?
O3 P1 O4 105.9(4) . . ?
O5 P1 O4 112.3(4) . . ?
O3 P1 C8 113.7(4) . . ?
O5 P1 C8 104.5(4) . . ?
O4 P1 C8 107.1(4) . . ?
O10 P2 O9 112.4(4) . . ?
O10 P2 O8 107.6(4) . . ?
O9 P2 O8 112.3(4) . . ?
O10 P2 C16 112.6(4) . . ?
O9 P2 C16 103.9(4) . . ?
O8 P2 C16 108.0(4) . . ?
C2 C1 C6 122.1(10) . . ?
C2 C1 C7 117.3(8) . . ?
C6 C1 C7 120.5(9) . . ?
C1 C2 C3 118.7(10) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 121.5(10) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.6(11) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.6(11) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C1 117.4(11) . . ?
C5 C6 C8 118.9(9) . . ?
C1 C6 C8 123.7(10) . . ?
O1 C7 O2 121.0(8) . . ?
O1 C7 C1 120.8(8) . . ?
O2 C7 C1 118.2(9) . . ?
C6 C8 P1 114.7(7) . . ?
C6 C8 H8A 108.6 . . ?
P1 C8 H8A 108.6 . . ?
C6 C8 H8B 108.6 . . ?
P1 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C14 C9 C10 119.7(9) . . ?
C14 C9 C15 121.5(9) . . ?
C10 C9 C15 118.7(8) . . ?
C11 C10 C9 120.7(10) . . ?
C11 C10 H14 119.6 . . ?
C9 C10 H14 119.6 . . ?
C10 C11 C12 119.4(10) . . ?
C10 C11 H9 120.3 . . ?
C12 C11 H9 120.3 . . ?
C13 C12 C11 120.7(11) . . ?
C13 C12 H10 119.7 . . ?
C11 C12 H10 119.7 . . ?
C12 C13 C14 122.4(11) . . ?
C12 C13 H11 118.8 . . ?
C14 C13 H11 118.8 . . ?
C13 C14 C9 116.9(10) . . ?
C13 C14 C16 120.6(8) . . ?
C9 C14 C16 122.3(10) . . ?
O7 C15 O6 120.3(8) . . ?
O7 C15 C9 121.8(8) . . ?
O6 C15 C9 117.9(9) . . ?
C14 C16 P2 115.1(7) . . ?
C14 C16 H16A 108.5 . . ?
P2 C16 H16A 108.5 . . ?
C14 C16 H16B 108.5 . . ?
P2 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C7 O1 Cu1 129.0(6) . 4_565 ?
C7 O2 Cu3 105.7(6) . . ?
P1 O3 Cu1 137.5(4) . 4_565 ?
P1 O4 Cu3 134.2(4) . 1_565 ?
P1 O4 Cu2 134.5(4) . 1_565 ?
Cu3 O4 Cu2 90.5(2) 1_565 1_565 ?
P1 O5 Cu3 137.4(5) . 4_575 ?
C15 O6 Cu4 105.4(6) . 4 ?
C15 O7 Cu2 127.8(6) . . ?
P2 O8 Cu4 134.1(4) . 4_565 ?
P2 O8 Cu1 134.6(4) . 4_565 ?
Cu4 O8 Cu1 90.5(2) 4_565 4_565 ?
P2 O9 Cu4 137.1(5) . 1_565 ?
P2 O10 Cu2 138.6(4) . . ?
Cu1 O11 Cu3 119.5(3) . . ?
Cu1 O11 Cu2 98.8(3) . . ?
Cu3 O11 Cu2 97.8(2) . . ?
Cu1 O11 H11A 112.9 . . ?
Cu3 O11 H11A 112.9 . . ?
Cu2 O11 H11A 112.9 . . ?
Cu2 O12 Cu4 119.6(3) . . ?
Cu2 O12 Cu1 99.0(3) . . ?
Cu4 O12 Cu1 97.6(2) . . ?
Cu2 O12 H12A 112.8 . . ?
Cu4 O12 H12A 112.8 . . ?
Cu1 O12 H12A 112.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Cu1 Cu2 O10 -178.4(5) 4_465 . . . ?
O1 Cu1 Cu2 O10 6.0(4) 4_465 . . . ?
O11 Cu1 Cu2 O10 11.0(4) . . . . ?
O12 Cu1 Cu2 O10 -168.8(4) . . . . ?
O8 Cu1 Cu2 O10 -92.4(3) 4_465 . . . ?
Cu4 Cu1 Cu2 O10 -132.1(3) . . . . ?
O3 Cu1 Cu2 O7 -3.9(4) 4_465 . . . ?
O1 Cu1 Cu2 O7 -179.5(5) 4_465 . . . ?
O11 Cu1 Cu2 O7 -174.4(4) . . . . ?
O12 Cu1 Cu2 O7 5.8(4) . . . . ?
O8 Cu1 Cu2 O7 82.2(3) 4_465 . . . ?
Cu4 Cu1 Cu2 O7 42.5(3) . . . . ?
O3 Cu1 Cu2 O12 -9.7(4) 4_465 . . . ?
O1 Cu1 Cu2 O12 174.7(4) 4_465 . . . ?
O11 Cu1 Cu2 O12 179.8(5) . . . . ?
O8 Cu1 Cu2 O12 76.4(3) 4_465 . . . ?
Cu4 Cu1 Cu2 O12 36.7(3) . . . . ?
O3 Cu1 Cu2 O11 170.5(4) 4_465 . . . ?
O1 Cu1 Cu2 O11 -5.1(4) 4_465 . . . ?
O12 Cu1 Cu2 O11 -179.8(5) . . . . ?
O8 Cu1 Cu2 O11 -103.4(3) 4_465 . . . ?
Cu4 Cu1 Cu2 O11 -143.1(3) . . . . ?
O3 Cu1 Cu2 O4 94.0(3) 4_465 . . 1_545 ?
O1 Cu1 Cu2 O4 -81.6(3) 4_465 . . 1_545 ?
O11 Cu1 Cu2 O4 -76.5(3) . . . 1_545 ?
O12 Cu1 Cu2 O4 103.7(3) . . . 1_545 ?
O8 Cu1 Cu2 O4 -179.9(3) 4_465 . . 1_545 ?
Cu4 Cu1 Cu2 O4 140.37(17) . . . 1_545 ?
O3 Cu1 Cu2 Cu3 133.8(3) 4_465 . . . ?
O1 Cu1 Cu2 Cu3 -41.8(3) 4_465 . . . ?
O11 Cu1 Cu2 Cu3 -36.7(3) . . . . ?
O12 Cu1 Cu2 Cu3 143.5(3) . . . . ?
O8 Cu1 Cu2 Cu3 -140.09(17) 4_465 . . . ?
Cu4 Cu1 Cu2 Cu3 -179.82(6) . . . . ?
O10 Cu2 Cu3 O5 -68.5(4) . . . 4_475 ?
O7 Cu2 Cu3 O5 -154.1(4) . . . 4_475 ?
O12 Cu2 Cu3 O5 97.7(3) . . . 4_475 ?
O11 Cu2 Cu3 O5 38.1(4) . . . 4_475 ?
O4 Cu2 Cu3 O5 174.5(4) 1_545 . . 4_475 ?
Cu1 Cu2 Cu3 O5 74.0(3) . . . 4_475 ?
O10 Cu2 Cu3 O4 117.0(3) . . . 1_545 ?
O7 Cu2 Cu3 O4 31.3(4) . . . 1_545 ?
O12 Cu2 Cu3 O4 -76.8(3) . . . 1_545 ?
O11 Cu2 Cu3 O4 -136.4(4) . . . 1_545 ?
Cu1 Cu2 Cu3 O4 -100.5(3) . . . 1_545 ?
O10 Cu2 Cu3 O2 84.6(4) . . . . ?
O7 Cu2 Cu3 O2 -1.0(5) . . . . ?
O12 Cu2 Cu3 O2 -109.2(4) . . . . ?
O11 Cu2 Cu3 O2 -168.8(4) . . . . ?
O4 Cu2 Cu3 O2 -32.3(4) 1_545 . . . ?
Cu1 Cu2 Cu3 O2 -132.9(3) . . . . ?
O10 Cu2 Cu3 O11 -106.6(3) . . . . ?
O7 Cu2 Cu3 O11 167.8(4) . . . . ?
O12 Cu2 Cu3 O11 59.6(3) . . . . ?
O4 Cu2 Cu3 O11 136.4(4) 1_545 . . . ?
Cu1 Cu2 Cu3 O11 35.9(3) . . . . ?
O3 Cu1 Cu4 O9 69.7(4) 4_465 . . 1_545 ?
O1 Cu1 Cu4 O9 154.4(4) 4_465 . . 1_545 ?
O11 Cu1 Cu4 O9 -97.9(4) . . . 1_545 ?
O12 Cu1 Cu4 O9 -38.3(4) . . . 1_545 ?
O8 Cu1 Cu4 O9 -174.5(4) 4_465 . . 1_545 ?
Cu2 Cu1 Cu4 O9 -74.0(3) . . . 1_545 ?
O3 Cu1 Cu4 O8 -115.8(3) 4_465 . . 4_465 ?
O1 Cu1 Cu4 O8 -31.1(4) 4_465 . . 4_465 ?
O11 Cu1 Cu4 O8 76.6(3) . . . 4_465 ?
O12 Cu1 Cu4 O8 136.2(4) . . . 4_465 ?
Cu2 Cu1 Cu4 O8 100.5(3) . . . 4_465 ?
O3 Cu1 Cu4 O6 -83.7(4) 4_465 . . 4_455 ?
O1 Cu1 Cu4 O6 1.1(5) 4_465 . . 4_455 ?
O11 Cu1 Cu4 O6 108.7(4) . . . 4_455 ?
O12 Cu1 Cu4 O6 168.3(4) . . . 4_455 ?
O8 Cu1 Cu4 O6 32.1(4) 4_465 . . 4_455 ?
Cu2 Cu1 Cu4 O6 132.7(3) . . . 4_455 ?
O3 Cu1 Cu4 O12 108.0(3) 4_465 . . . ?
O1 Cu1 Cu4 O12 -167.2(4) 4_465 . . . ?
O11 Cu1 Cu4 O12 -59.6(3) . . . . ?
O8 Cu1 Cu4 O12 -136.2(4) 4_465 . . . ?
Cu2 Cu1 Cu4 O12 -35.6(3) . . . . ?
C6 C1 C2 C3 3.3(14) . . . . ?
C7 C1 C2 C3 179.7(9) . . . . ?
C1 C2 C3 C4 -1.8(15) . . . . ?
C2 C3 C4 C5 0.2(17) . . . . ?
C3 C4 C5 C6 -0.1(17) . . . . ?
C4 C5 C6 C1 1.5(16) . . . . ?
C4 C5 C6 C8 -177.0(11) . . . . ?
C2 C1 C6 C5 -3.1(16) . . . . ?
C7 C1 C6 C5 -179.4(9) . . . . ?
C2 C1 C6 C8 175.3(10) . . . . ?
C7 C1 C6 C8 -0.9(16) . . . . ?
C2 C1 C7 O1 130.7(9) . . . . ?
C6 C1 C7 O1 -52.9(13) . . . . ?
C2 C1 C7 O2 -48.2(11) . . . . ?
C6 C1 C7 O2 128.2(10) . . . . ?
C5 C6 C8 P1 -81.5(12) . . . . ?
C1 C6 C8 P1 100.1(11) . . . . ?
O3 P1 C8 C6 -62.9(9) . . . . ?
O5 P1 C8 C6 61.1(8) . . . . ?
O4 P1 C8 C6 -179.5(7) . . . . ?
C14 C9 C10 C11 3.7(15) . . . . ?
C15 C9 C10 C11 -178.9(9) . . . . ?
C9 C10 C11 C12 -1.0(16) . . . . ?
C10 C11 C12 C13 -2.1(18) . . . . ?
C11 C12 C13 C14 2.4(18) . . . . ?
C12 C13 C14 C9 0.3(16) . . . . ?
C12 C13 C14 C16 -176.6(11) . . . . ?
C10 C9 C14 C13 -3.3(15) . . . . ?
C15 C9 C14 C13 179.4(9) . . . . ?
C10 C9 C14 C16 173.6(10) . . . . ?
C15 C9 C14 C16 -3.7(16) . . . . ?
C14 C9 C15 O7 -50.2(13) . . . . ?
C10 C9 C15 O7 132.6(10) . . . . ?
C14 C9 C15 O6 129.7(10) . . . . ?
C10 C9 C15 O6 -47.6(12) . . . . ?
C13 C14 C16 P2 -81.1(13) . . . . ?
C9 C14 C16 P2 102.1(10) . . . . ?
O10 P2 C16 C14 -61.0(8) . . . . ?
O9 P2 C16 C14 60.8(8) . . . . ?
O8 P2 C16 C14 -179.8(7) . . . . ?
O2 C7 O1 Cu1 142.3(7) . . . 4_565 ?
C1 C7 O1 Cu1 -36.6(12) . . . 4_565 ?
O1 C7 O2 Cu3 3.2(10) . . . . ?
C1 C7 O2 Cu3 -177.9(6) . . . . ?
O5 Cu3 O2 C7 95.7(6) 4_475 . . . ?
O4 Cu3 O2 C7 -87.9(6) 1_545 . . . ?
O11 Cu3 O2 C7 -156.1(18) . . . . ?
Cu2 Cu3 O2 C7 -63.7(7) . . . . ?
O5 P1 O3 Cu1 -110.0(6) . . . 4_565 ?
O4 P1 O3 Cu1 126.4(6) . . . 4_565 ?
C8 P1 O3 Cu1 9.1(8) . . . 4_565 ?
O3 P1 O4 Cu3 -168.1(5) . . . 1_565 ?
O5 P1 O4 Cu3 67.7(6) . . . 1_565 ?
C8 P1 O4 Cu3 -46.5(7) . . . 1_565 ?
O3 P1 O4 Cu2 -1.5(6) . . . 1_565 ?
O5 P1 O4 Cu2 -125.7(5) . . . 1_565 ?
C8 P1 O4 Cu2 120.1(6) . . . 1_565 ?
O3 P1 O5 Cu3 -49.2(8) . . . 4_575 ?
O4 P1 O5 Cu3 70.8(7) . . . 4_575 ?
C8 P1 O5 Cu3 -173.5(6) . . . 4_575 ?
O7 C15 O6 Cu4 2.1(10) . . . 4 ?
C9 C15 O6 Cu4 -177.8(7) . . . 4 ?
O6 C15 O7 Cu2 142.4(7) . . . . ?
C9 C15 O7 Cu2 -37.7(12) . . . . ?
O10 Cu2 O7 C15 95.3(8) . . . . ?
O12 Cu2 O7 C15 -76.6(8) . . . . ?
O11 Cu2 O7 C15 -106.9(19) . . . . ?
O4 Cu2 O7 C15 -168.6(8) 1_545 . . . ?
Cu1 Cu2 O7 C15 -80.4(8) . . . . ?
Cu3 Cu2 O7 C15 171.4(6) . . . . ?
O10 P2 O8 Cu4 -168.4(5) . . . 4_565 ?
O9 P2 O8 Cu4 67.3(6) . . . 4_565 ?
C16 P2 O8 Cu4 -46.6(7) . . . 4_565 ?
O10 P2 O8 Cu1 -1.8(6) . . . 4_565 ?
O9 P2 O8 Cu1 -126.1(5) . . . 4_565 ?
C16 P2 O8 Cu1 119.9(5) . . . 4_565 ?
O10 P2 O9 Cu4 -50.7(8) . . . 1_565 ?
O8 P2 O9 Cu4 70.8(8) . . . 1_565 ?
C16 P2 O9 Cu4 -172.7(6) . . . 1_565 ?
O9 P2 O10 Cu2 -112.9(6) . . . . ?
O8 P2 O10 Cu2 122.9(6) . . . . ?
C16 P2 O10 Cu2 4.0(8) . . . . ?
O7 Cu2 O10 P2 -27.6(7) . . . . ?
O12 Cu2 O10 P2 115.7(12) . . . . ?
O11 Cu2 O10 P2 155.4(7) . . . . ?
O4 Cu2 O10 P2 -130.7(6) 1_545 . . . ?
Cu1 Cu2 O10 P2 148.4(5) . . . . ?
Cu3 Cu2 O10 P2 -165.7(7) . . . . ?
O3 Cu1 O11 Cu3 67.7(14) 4_465 . . . ?
O1 Cu1 O11 Cu3 -79.6(4) 4_465 . . . ?
O12 Cu1 O11 Cu3 104.3(4) . . . . ?
O8 Cu1 O11 Cu3 177.8(3) 4_465 . . . ?
Cu4 Cu1 O11 Cu3 139.2(3) . . . . ?
Cu2 Cu1 O11 Cu3 104.1(4) . . . . ?
O3 Cu1 O11 Cu2 -36.4(14) 4_465 . . . ?
O1 Cu1 O11 Cu2 176.3(3) 4_465 . . . ?
O12 Cu1 O11 Cu2 0.1(3) . . . . ?
O8 Cu1 O11 Cu2 73.7(3) 4_465 . . . ?
Cu4 Cu1 O11 Cu2 35.1(2) . . . . ?
O5 Cu3 O11 Cu1 104.0(4) 4_475 . . . ?
O4 Cu3 O11 Cu1 -72.8(4) 1_545 . . . ?
O2 Cu3 O11 Cu1 -4(2) . . . . ?
Cu2 Cu3 O11 Cu1 -104.7(4) . . . . ?
O5 Cu3 O11 Cu2 -151.3(3) 4_475 . . . ?
O4 Cu3 O11 Cu2 31.9(3) 1_545 . . . ?
O2 Cu3 O11 Cu2 101(2) . . . . ?
O10 Cu2 O11 Cu1 -171.3(3) . . . . ?
O7 Cu2 O11 Cu1 31(2) . . . . ?
O12 Cu2 O11 Cu1 -0.1(3) . . . . ?
O4 Cu2 O11 Cu1 94.1(3) 1_545 . . . ?
Cu3 Cu2 O11 Cu1 121.5(4) . . . . ?
O10 Cu2 O11 Cu3 67.2(3) . . . . ?
O7 Cu2 O11 Cu3 -90.9(19) . . . . ?
O12 Cu2 O11 Cu3 -121.7(2) . . . . ?
O4 Cu2 O11 Cu3 -27.4(2) 1_545 . . . ?
Cu1 Cu2 O11 Cu3 -121.5(4) . . . . ?
O10 Cu2 O12 Cu4 -63.7(14) . . . . ?
O7 Cu2 O12 Cu4 80.0(4) . . . . ?
O11 Cu2 O12 Cu4 -104.1(3) . . . . ?
O4 Cu2 O12 Cu4 -177.6(3) 1_545 . . . ?
Cu1 Cu2 O12 Cu4 -104.2(4) . . . . ?
Cu3 Cu2 O12 Cu4 -138.9(3) . . . . ?
O10 Cu2 O12 Cu1 40.5(13) . . . . ?
O7 Cu2 O12 Cu1 -175.8(3) . . . . ?
O11 Cu2 O12 Cu1 0.1(3) . . . . ?
O4 Cu2 O12 Cu1 -73.4(3) 1_545 . . . ?
Cu3 Cu2 O12 Cu1 -34.7(2) . . . . ?
O9 Cu4 O12 Cu2 -103.9(4) 1_545 . . . ?
O8 Cu4 O12 Cu2 72.9(3) 4_465 . . . ?
O6 Cu4 O12 Cu2 -1(2) 4_455 . . . ?
Cu1 Cu4 O12 Cu2 105.0(4) . . . . ?
O9 Cu4 O12 Cu1 151.1(3) 1_545 . . . ?
O8 Cu4 O12 Cu1 -32.1(3) 4_465 . . . ?
O6 Cu4 O12 Cu1 -105.8(18) 4_455 . . . ?
O3 Cu1 O12 Cu2 172.4(3) 4_465 . . . ?
O1 Cu1 O12 Cu2 -28(2) 4_465 . . . ?
O11 Cu1 O12 Cu2 -0.1(3) . . . . ?
O8 Cu1 O12 Cu2 -94.3(3) 4_465 . . . ?
Cu4 Cu1 O12 Cu2 -121.8(4) . . . . ?
O3 Cu1 O12 Cu4 -65.8(3) 4_465 . . . ?
O1 Cu1 O12 Cu4 94.1(19) 4_465 . . . ?
O11 Cu1 O12 Cu4 121.6(2) . . . . ?
O8 Cu1 O12 Cu4 27.5(2) 4_465 . . . ?
Cu2 Cu1 O12 Cu4 121.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.144
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.143


_database_code_depnum_ccdc_archive 'CCDC 908056'
