# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       montag@mit.edu
_publ_contact_author_name        'Michael Montag'
loop_
_publ_author_name
M.Montag
'Christopher R. Clough'
'Peter Muller'
'Christopher C. Cummins'

data_d09077
_database_code_depnum_ccdc_archive 'CCDC 782518'
#TrackingRef '1602_web_deposit_cif_file_0_MichaelMontag_1277431083.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H23 Co Li N3 O16 P4'
_chemical_formula_weight         583.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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                   7.7646(2)
_cell_length_b                   32.3379(9)
_cell_length_c                   8.6387(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.3960(10)
_cell_angle_gamma                90.00
_cell_volume                     1975.42(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9797
_cell_measurement_theta_min      4.10
_cell_measurement_theta_max      68.62

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_absorpt_coefficient_mu    10.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1750
_exptl_absorpt_correction_T_max  0.7395
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'

_exptl_special_details           
;
'Bruker D8 three-circle diffractometer, Bruker APEX CCD'
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            37835
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         5.79
_diffrn_reflns_theta_max         67.73
_reflns_number_total             3494
_reflns_number_gt                3435
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 v2009.9.0 (Bruker-AXS, 2009)'
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0306P)^2^+2.6750P] 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         3494
_refine_ls_number_parameters     313
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0669
_refine_ls_wR_factor_gt          0.0666
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.104
_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 0.31953(5) 0.164144(10) 0.23992(4) 0.00663(10) Uani 1 1 d . . .
P1 P 0.54397(7) 0.110312(16) 0.56965(7) 0.00860(12) Uani 1 1 d . . .
P2 P 0.44430(7) 0.194889(16) 0.60057(7) 0.00877(12) Uani 1 1 d . . .
P3 P 0.06036(8) 0.159082(16) 0.44411(7) 0.00885(12) Uani 1 1 d . . .
P4 P 0.17387(8) 0.072703(16) 0.51267(7) 0.01000(13) Uani 1 1 d . . .
O1 O 0.4670(2) 0.11898(4) 0.38288(19) 0.0105(3) Uani 1 1 d . . .
O2 O 0.4226(2) 0.20388(4) 0.42227(18) 0.0094(3) Uani 1 1 d . . .
O3 O 0.1004(2) 0.15531(5) 0.28905(19) 0.0107(3) Uani 1 1 d . . .
O4 O 0.5715(2) 0.15370(4) 0.66866(19) 0.0106(3) Uani 1 1 d . . .
O5 O 0.5231(2) 0.22748(5) 0.72851(19) 0.0133(3) Uani 1 1 d . . .
O6 O 0.2434(2) 0.17976(5) 0.59425(19) 0.0120(3) Uani 1 1 d . . .
O7 O -0.1108(2) 0.18032(5) 0.4341(2) 0.0144(3) Uani 1 1 d . . .
O8 O 0.0581(2) 0.11368(5) 0.5170(2) 0.0122(3) Uani 1 1 d . . .
O9 O 0.1370(2) 0.04165(5) 0.6212(2) 0.0154(3) Uani 1 1 d . . .
O10 O 0.1419(2) 0.06227(5) 0.3358(2) 0.0143(3) Uani 1 1 d . . .
O11 O 0.3883(2) 0.08850(5) 0.61761(19) 0.0127(3) Uani 1 1 d . . .
O12 O 0.7192(2) 0.08575(5) 0.6482(2) 0.0130(3) Uani 1 1 d . . .
Li1 Li 0.7896(6) 0.04712(12) 0.8405(5) 0.0166(8) Uani 1 1 d . . .
O1W O 1.0552(2) 0.04204(5) 0.8985(2) 0.0158(3) Uani 1 1 d D . .
H1WA H 1.138(3) 0.0300(8) 0.979(3) 0.019 Uiso 1 1 d D . .
H1WB H 1.078(4) 0.0408(9) 0.813(3) 0.019 Uiso 1 1 d D . .
O2W O 0.6800(2) -0.00769(5) 0.7863(2) 0.0161(3) Uani 1 1 d D . .
H2WA H 0.568(3) -0.0144(9) 0.752(3) 0.019 Uiso 1 1 d D . .
H2WB H 0.726(4) -0.0235(8) 0.736(3) 0.019 Uiso 1 1 d D . .
O3W O 0.7938(2) 0.06301(5) 1.0621(2) 0.0187(4) Uani 1 1 d D . .
H3WA H 0.733(4) 0.0546(9) 1.116(3) 0.022 Uiso 1 1 d D . .
H3WB H 0.903(3) 0.0640(9) 1.139(3) 0.022 Uiso 1 1 d D . .
O4W O 0.6927(2) 0.03480(5) 0.3359(2) 0.0184(4) Uani 1 1 d D . .
H4WA H 0.765(4) 0.0143(7) 0.370(3) 0.022 Uiso 1 1 d D . .
H4WB H 0.729(4) 0.0495(8) 0.423(3) 0.022 Uiso 1 1 d D . .
N1 N 0.1794(3) 0.20664(5) 0.0840(2) 0.0097(4) Uani 1 1 d D . .
H1 H 0.140(4) 0.2247(7) 0.140(3) 0.012 Uiso 1 1 d D . .
C1 C 0.0092(3) 0.18611(7) -0.0476(3) 0.0141(5) Uani 1 1 d . . .
H1A H -0.0526 0.2047 -0.1463 0.017 Uiso 1 1 calc R . .
H1B H -0.0833 0.1793 0.0002 0.017 Uiso 1 1 calc R . .
C2 C 0.0770(3) 0.14704(7) -0.1016(3) 0.0146(5) Uani 1 1 d . . .
H2A H -0.0309 0.1282 -0.1596 0.018 Uiso 1 1 calc R . .
H2B H 0.1340 0.1539 -0.1820 0.018 Uiso 1 1 calc R . .
N2 N 0.2211(3) 0.12642(5) 0.0532(2) 0.0098(4) Uani 1 1 d D . .
H2 H 0.168(3) 0.1053(7) 0.086(3) 0.012 Uiso 1 1 d D . .
C3 C 0.3872(3) 0.10967(7) 0.0277(3) 0.0140(5) Uani 1 1 d . . .
H3A H 0.3444 0.0957 -0.0841 0.017 Uiso 1 1 calc R . .
H3B H 0.4564 0.0893 0.1176 0.017 Uiso 1 1 calc R . .
C4 C 0.5140(3) 0.14590(7) 0.0356(3) 0.0141(5) Uani 1 1 d . . .
H4A H 0.6427 0.1358 0.0587 0.017 Uiso 1 1 calc R . .
H4B H 0.4640 0.1606 -0.0749 0.017 Uiso 1 1 calc R . .
N3 N 0.5218(3) 0.17490(5) 0.1738(2) 0.0091(4) Uani 1 1 d D . .
H3 H 0.626(3) 0.1716(8) 0.270(3) 0.011 Uiso 1 1 d D . .
C5 C 0.5054(3) 0.21923(7) 0.1211(3) 0.0132(5) Uani 1 1 d . . .
H5A H 0.5837 0.2246 0.0574 0.016 Uiso 1 1 calc R . .
H5B H 0.5503 0.2373 0.2226 0.016 Uiso 1 1 calc R . .
C6 C 0.2998(3) 0.22810(7) 0.0101(3) 0.0134(5) Uani 1 1 d . . .
H6A H 0.2765 0.2583 0.0048 0.016 Uiso 1 1 calc R . .
H6B H 0.2675 0.2180 -0.1068 0.016 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 0.00917(18) 0.00552(17) 0.00564(19) 0.00018(12) 0.00350(14) 0.00017(12)
P1 0.0099(3) 0.0077(2) 0.0083(3) 0.00103(18) 0.0038(2) 0.00041(19)
P2 0.0112(3) 0.0079(2) 0.0076(3) -0.00052(19) 0.0042(2) -0.00083(19)
P3 0.0099(3) 0.0080(2) 0.0093(3) -0.00017(19) 0.0046(2) 0.00026(19)
P4 0.0119(3) 0.0082(3) 0.0109(3) -0.00035(19) 0.0058(2) -0.00080(19)
O1 0.0140(7) 0.0072(7) 0.0106(8) 0.0009(6) 0.0055(6) 0.0011(6)
O2 0.0126(7) 0.0081(7) 0.0081(8) -0.0007(5) 0.0049(6) -0.0009(6)
O3 0.0114(7) 0.0111(7) 0.0102(8) -0.0005(6) 0.0050(6) -0.0015(6)
O4 0.0130(7) 0.0097(7) 0.0074(8) 0.0004(6) 0.0025(6) 0.0010(6)
O5 0.0173(8) 0.0113(7) 0.0110(8) -0.0023(6) 0.0057(6) -0.0031(6)
O6 0.0134(8) 0.0142(8) 0.0096(8) -0.0018(6) 0.0060(6) -0.0018(6)
O7 0.0145(8) 0.0131(8) 0.0167(9) -0.0017(6) 0.0075(7) 0.0011(6)
O8 0.0156(8) 0.0096(7) 0.0150(8) 0.0006(6) 0.0098(6) 0.0007(6)
O9 0.0196(8) 0.0114(8) 0.0188(9) 0.0023(6) 0.0115(7) -0.0004(6)
O10 0.0147(8) 0.0138(8) 0.0149(9) -0.0036(6) 0.0065(6) -0.0013(6)
O11 0.0149(8) 0.0146(8) 0.0095(8) 0.0013(6) 0.0058(6) -0.0023(6)
O12 0.0138(8) 0.0121(7) 0.0124(8) 0.0031(6) 0.0048(6) 0.0027(6)
Li1 0.019(2) 0.0125(18) 0.019(2) 0.0009(15) 0.0078(16) 0.0008(15)
O1W 0.0173(8) 0.0169(8) 0.0128(9) 0.0038(6) 0.0060(7) 0.0028(6)
O2W 0.0158(8) 0.0135(8) 0.0196(9) -0.0029(6) 0.0081(7) 0.0000(6)
O3W 0.0165(9) 0.0245(9) 0.0155(9) -0.0007(7) 0.0072(7) 0.0005(7)
O4W 0.0186(9) 0.0149(8) 0.0216(10) -0.0004(7) 0.0082(7) 0.0024(7)
N1 0.0136(9) 0.0076(8) 0.0083(10) 0.0002(7) 0.0048(7) 0.0006(7)
C1 0.0135(11) 0.0151(11) 0.0096(12) 0.0010(8) 0.0007(9) 0.0004(9)
C2 0.0160(11) 0.0130(11) 0.0102(12) -0.0004(8) 0.0008(9) -0.0011(9)
N2 0.0128(9) 0.0077(8) 0.0093(10) -0.0002(7) 0.0049(7) -0.0011(7)
C3 0.0168(11) 0.0133(11) 0.0141(12) -0.0035(8) 0.0085(9) 0.0013(9)
C4 0.0181(11) 0.0150(11) 0.0131(12) -0.0029(9) 0.0102(9) 0.0002(9)
N3 0.0104(9) 0.0094(9) 0.0075(10) 0.0000(7) 0.0035(7) -0.0004(7)
C5 0.0167(11) 0.0097(10) 0.0143(12) 0.0014(8) 0.0074(9) -0.0023(8)
C6 0.0177(11) 0.0091(10) 0.0150(12) 0.0040(8) 0.0082(9) 0.0000(8)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N2 1.9117(18) . ?
Co1 N3 1.9119(18) . ?
Co1 N1 1.9170(18) . ?
Co1 O2 1.9317(15) . ?
Co1 O3 1.9373(15) . ?
Co1 O1 1.9498(15) . ?
P1 O12 1.4761(16) . ?
P1 O1 1.4975(16) . ?
P1 O11 1.5949(15) . ?
P1 O4 1.6107(15) . ?
P1 Li1 3.098(4) . ?
P2 O5 1.4657(15) . ?
P2 O2 1.5070(15) . ?
P2 O6 1.6140(15) . ?
P2 O4 1.6176(15) . ?
P3 O7 1.4668(16) . ?
P3 O3 1.5000(16) . ?
P3 O8 1.6005(15) . ?
P3 O6 1.6207(16) . ?
P4 O9 1.4801(16) . ?
P4 O10 1.4822(17) . ?
P4 O8 1.6104(15) . ?
P4 O11 1.6150(16) . ?
O12 Li1 1.967(4) . ?
Li1 O1W 1.918(4) . ?
Li1 O2W 1.938(4) . ?
Li1 O3W 1.969(4) . ?
O1W H1WA 0.822(17) . ?
O1W H1WB 0.825(17) . ?
O2W H2WA 0.823(17) . ?
O2W H2WB 0.842(17) . ?
O3W H3WA 0.837(17) . ?
O3W H3WB 0.835(17) . ?
O4W H4WA 0.839(17) . ?
O4W H4WB 0.832(17) . ?
N1 C1 1.496(3) . ?
N1 C6 1.503(3) . ?
N1 H1 0.887(17) . ?
C1 C2 1.515(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.500(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N2 C3 1.497(3) . ?
N2 H2 0.904(17) . ?
C3 C4 1.514(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N3 1.500(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N3 C5 1.494(3) . ?
N3 H3 0.894(17) . ?
C5 C6 1.512(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?

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
N2 Co1 N3 87.45(8) . . ?
N2 Co1 N1 87.23(8) . . ?
N3 Co1 N1 87.58(8) . . ?
N2 Co1 O2 177.39(7) . . ?
N3 Co1 O2 90.45(7) . . ?
N1 Co1 O2 91.14(7) . . ?
N2 Co1 O3 90.55(7) . . ?
N3 Co1 O3 175.20(7) . . ?
N1 Co1 O3 87.97(7) . . ?
O2 Co1 O3 91.43(6) . . ?
N2 Co1 O1 88.96(7) . . ?
N3 Co1 O1 89.16(7) . . ?
N1 Co1 O1 175.09(7) . . ?
O2 Co1 O1 92.56(6) . . ?
O3 Co1 O1 95.16(6) . . ?
O12 P1 O1 118.54(9) . . ?
O12 P1 O11 107.22(9) . . ?
O1 P1 O11 110.77(8) . . ?
O12 P1 O4 109.24(9) . . ?
O1 P1 O4 108.39(8) . . ?
O11 P1 O4 101.31(8) . . ?
O12 P1 Li1 30.14(10) . . ?
O1 P1 Li1 141.65(10) . . ?
O11 P1 Li1 78.94(9) . . ?
O4 P1 Li1 105.56(9) . . ?
O5 P2 O2 117.88(9) . . ?
O5 P2 O6 109.89(9) . . ?
O2 P2 O6 108.99(8) . . ?
O5 P2 O4 108.42(9) . . ?
O2 P2 O4 108.92(8) . . ?
O6 P2 O4 101.49(8) . . ?
O7 P3 O3 120.18(9) . . ?
O7 P3 O8 107.19(9) . . ?
O3 P3 O8 108.48(8) . . ?
O7 P3 O6 109.14(9) . . ?
O3 P3 O6 108.14(8) . . ?
O8 P3 O6 102.23(8) . . ?
O9 P4 O10 120.31(9) . . ?
O9 P4 O8 106.71(9) . . ?
O10 P4 O8 110.74(9) . . ?
O9 P4 O11 106.45(9) . . ?
O10 P4 O11 110.21(9) . . ?
O8 P4 O11 100.52(8) . . ?
P1 O1 Co1 133.73(9) . . ?
P2 O2 Co1 122.61(9) . . ?
P3 O3 Co1 135.11(10) . . ?
P1 O4 P2 126.65(10) . . ?
P2 O6 P3 131.91(10) . . ?
P3 O8 P4 130.44(10) . . ?
P1 O11 P4 135.26(10) . . ?
P1 O12 Li1 127.72(15) . . ?
O1W Li1 O2W 107.6(2) . . ?
O1W Li1 O12 99.73(19) . . ?
O2W Li1 O12 115.9(2) . . ?
O1W Li1 O3W 100.6(2) . . ?
O2W Li1 O3W 107.6(2) . . ?
O12 Li1 O3W 122.8(2) . . ?
O1W Li1 P1 120.93(17) . . ?
O2W Li1 P1 110.44(17) . . ?
O12 Li1 P1 22.14(7) . . ?
O3W Li1 P1 108.65(16) . . ?
Li1 O1W H1WA 130(2) . . ?
Li1 O1W H1WB 112(2) . . ?
H1WA O1W H1WB 110(3) . . ?
Li1 O2W H2WA 128(2) . . ?
Li1 O2W H2WB 116.2(19) . . ?
H2WA O2W H2WB 105(2) . . ?
Li1 O3W H3WA 132(2) . . ?
Li1 O3W H3WB 113(2) . . ?
H3WA O3W H3WB 101(3) . . ?
H4WA O4W H4WB 102(2) . . ?
C1 N1 C6 113.03(17) . . ?
C1 N1 Co1 106.43(13) . . ?
C6 N1 Co1 110.95(13) . . ?
C1 N1 H1 108.1(17) . . ?
C6 N1 H1 109.9(17) . . ?
Co1 N1 H1 108.3(17) . . ?
N1 C1 C2 107.07(18) . . ?
N1 C1 H1A 110.3 . . ?
C2 C1 H1A 110.3 . . ?
N1 C1 H1B 110.3 . . ?
C2 C1 H1B 110.3 . . ?
H1A C1 H1B 108.6 . . ?
N2 C2 C1 108.79(18) . . ?
N2 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C3 N2 C2 113.57(17) . . ?
C3 N2 Co1 106.68(13) . . ?
C2 N2 Co1 111.09(13) . . ?
C3 N2 H2 108.0(17) . . ?
C2 N2 H2 110.2(17) . . ?
Co1 N2 H2 106.9(17) . . ?
N2 C3 C4 107.29(17) . . ?
N2 C3 H3A 110.3 . . ?
C4 C3 H3A 110.3 . . ?
N2 C3 H3B 110.3 . . ?
C4 C3 H3B 110.3 . . ?
H3A C3 H3B 108.5 . . ?
N3 C4 C3 109.36(17) . . ?
N3 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
N3 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
C5 N3 C4 112.79(17) . . ?
C5 N3 Co1 106.75(13) . . ?
C4 N3 Co1 110.86(13) . . ?
C5 N3 H3 109.0(17) . . ?
C4 N3 H3 112.7(17) . . ?
Co1 N3 H3 104.1(17) . . ?
N3 C5 C6 108.08(17) . . ?
N3 C5 H5A 110.1 . . ?
C6 C5 H5A 110.1 . . ?
N3 C5 H5B 110.1 . . ?
C6 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
N1 C6 C5 108.76(18) . . ?
N1 C6 H6A 109.9 . . ?
C5 C6 H6A 109.9 . . ?
N1 C6 H6B 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O2W 0.822(17) 2.067(18) 2.872(2) 166(3) 3_757
O1W H1WB O9 0.825(17) 1.897(17) 2.721(2) 176(3) 1_655
O2W H2WA O4W 0.823(17) 1.960(18) 2.781(2) 175(3) 3_656
O2W H2WB O10 0.842(17) 1.878(18) 2.710(2) 170(3) 3_656
O3W H3WA O4W 0.837(17) 2.15(2) 2.929(2) 156(3) 1_556
O3W H3WB O10 0.835(17) 1.930(18) 2.760(2) 173(3) 1_656
O4W H4WA O9 0.839(17) 1.953(18) 2.755(2) 160(3) 3_656
O4W H4WB O12 0.832(17) 2.300(19) 3.095(2) 160(3) .
N1 H1 O5 0.887(17) 2.093(18) 2.970(2) 170(2) 4_565
N2 H2 O1W 0.904(17) 2.53(2) 3.077(2) 119(2) 1_454
N2 H2 O10 0.904(17) 2.64(2) 3.447(2) 149(2) .
N3 H3 O7 0.894(17) 1.968(19) 2.815(2) 158(2) 1_655

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        67.73
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.063

# Attachment '1603_web_deposit_cif_file_1_MichaelMontag_1277431083.cif'

data_09048
_database_code_depnum_ccdc_archive 'CCDC 782519'
#TrackingRef '1603_web_deposit_cif_file_1_MichaelMontag_1277431083.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H27 Co N3 O15 P3'
_chemical_formula_weight         533.15

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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                   12.0751(10)
_cell_length_b                   10.6607(8)
_cell_length_c                   15.4913(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.0780(10)
_cell_angle_gamma                90.00
_cell_volume                     1884.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9834
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.40

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1104
_exptl_absorpt_coefficient_mu    1.246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6912
_exptl_absorpt_correction_T_max  0.9290
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'

_exptl_special_details           
;
'Siemens three-circle diffractometer, Bruker APEX CCD'
;

_diffrn_ambient_temperature      100(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  'Bruker Smart APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            41610
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         27.43
_reflns_number_total             4294
_reflns_number_gt                3565
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 v2009.9.0 (Bruker-AXS, 2009)'
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0300P)^2^+2.2584P] 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         4294
_refine_ls_number_parameters     298
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0761
_refine_ls_wR_factor_gt          0.0700
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.048
_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 0.37766(2) 0.22745(3) 0.181821(19) 0.00958(8) Uani 1 1 d . . .
N1 N 0.25077(16) 0.24549(16) 0.06933(12) 0.0113(4) Uani 1 1 d D . .
H1 H 0.1828(17) 0.243(2) 0.0791(17) 0.014 Uiso 1 1 d D . .
N2 N 0.45887(16) 0.13575(17) 0.11328(12) 0.0119(4) Uani 1 1 d D . .
H2 H 0.475(2) 0.0587(17) 0.1380(16) 0.014 Uiso 1 1 d D . .
N3 N 0.44369(16) 0.37649(17) 0.14887(12) 0.0120(4) Uani 1 1 d D . .
H3 H 0.484(2) 0.415(2) 0.2019(13) 0.014 Uiso 1 1 d D . .
C1 C 0.25471(19) 0.1348(2) 0.01142(14) 0.0134(4) Uani 1 1 d . . .
H1A H 0.2040 0.1490 -0.0524 0.016 Uiso 1 1 calc R . .
H1B H 0.2272 0.0586 0.0348 0.016 Uiso 1 1 calc R . .
C2 C 0.38098(19) 0.1195(2) 0.01593(14) 0.0125(4) Uani 1 1 d . . .
H2A H 0.3928 0.0352 -0.0064 0.015 Uiso 1 1 calc R . .
H2B H 0.4008 0.1829 -0.0234 0.015 Uiso 1 1 calc R . .
C3 C 0.56713(19) 0.2086(2) 0.12047(15) 0.0133(4) Uani 1 1 d . . .
H3A H 0.6033 0.1773 0.0758 0.016 Uiso 1 1 calc R . .
H3B H 0.6248 0.2005 0.1826 0.016 Uiso 1 1 calc R . .
C4 C 0.52985(19) 0.3447(2) 0.10051(15) 0.0138(4) Uani 1 1 d . . .
H4A H 0.5991 0.4004 0.1222 0.017 Uiso 1 1 calc R . .
H4B H 0.4931 0.3571 0.0339 0.017 Uiso 1 1 calc R . .
C5 C 0.34341(19) 0.4551(2) 0.09290(14) 0.0131(4) Uani 1 1 d . . .
H5A H 0.3718 0.5216 0.0607 0.016 Uiso 1 1 calc R . .
H5B H 0.3041 0.4955 0.1326 0.016 Uiso 1 1 calc R . .
C6 C 0.25793(19) 0.3691(2) 0.02396(14) 0.0137(4) Uani 1 1 d . . .
H6A H 0.1795 0.4086 0.0017 0.016 Uiso 1 1 calc R . .
H6B H 0.2851 0.3551 -0.0290 0.016 Uiso 1 1 calc R . .
P1 P 0.38865(5) 0.25251(5) 0.47817(4) 0.01109(12) Uani 1 1 d . . .
P2 P 0.46176(5) 0.10667(5) 0.64472(4) 0.01071(12) Uani 1 1 d . . .
P3 P 0.46950(5) 0.37620(5) 0.65144(4) 0.01079(12) Uani 1 1 d . . .
O1 O 0.27663(13) 0.25404(14) 0.40081(10) 0.0146(3) Uani 1 1 d . . .
O2 O 0.50027(14) 0.25598(14) 0.45782(10) 0.0143(3) Uani 1 1 d . . .
O3 O 0.38483(13) 0.13120(14) 0.53996(10) 0.0122(3) Uani 1 1 d . . .
O4 O 0.40011(13) 0.01167(14) 0.68270(10) 0.0145(3) Uani 1 1 d . . .
O5 O 0.58573(13) 0.08057(14) 0.65130(10) 0.0138(3) Uani 1 1 d . . .
O6 O 0.45133(14) 0.23914(13) 0.69008(10) 0.0125(3) Uani 1 1 d . . .
O7 O 0.59178(13) 0.38860(15) 0.65295(11) 0.0160(3) Uani 1 1 d . . .
O8 O 0.41860(13) 0.46770(14) 0.70038(10) 0.0137(3) Uani 1 1 d . . .
O9 O 0.38372(13) 0.36428(14) 0.54756(10) 0.0118(3) Uani 1 1 d . . .
O1W O 0.51152(13) 0.21561(15) 0.29299(10) 0.0119(3) Uani 1 1 d D . .
H1WB H 0.541(2) 0.1428(17) 0.3016(16) 0.014 Uiso 1 1 d D . .
H1WA H 0.500(2) 0.232(2) 0.3419(13) 0.014 Uiso 1 1 d D . .
O2W O 0.29552(13) 0.32683(14) 0.24575(10) 0.0124(3) Uani 1 1 d D . .
H2WB H 0.2282(16) 0.346(2) 0.2150(15) 0.015 Uiso 1 1 d D . .
H2WA H 0.297(2) 0.300(2) 0.2960(12) 0.015 Uiso 1 1 d D . .
O3W O 0.31186(14) 0.07331(15) 0.20835(10) 0.0133(3) Uani 1 1 d D . .
H3WB H 0.347(2) 0.038(2) 0.2564(13) 0.016 Uiso 1 1 d D . .
H3WA H 0.2423(14) 0.081(2) 0.1983(16) 0.016 Uiso 1 1 d D . .
O4W O 0.12059(16) 0.83602(17) 0.64850(11) 0.0202(4) Uani 1 1 d D . .
H4WA H 0.162(2) 0.773(2) 0.6704(18) 0.024 Uiso 1 1 d D . .
H4WB H 0.114(2) 0.876(2) 0.6933(15) 0.024 Uiso 1 1 d D . .
O5W O 0.06354(15) 0.36100(16) 0.39496(12) 0.0198(4) Uani 1 1 d D . .
H5WA H 0.1283(16) 0.333(2) 0.3953(19) 0.024 Uiso 1 1 d D . .
H5WB H 0.0163(19) 0.304(2) 0.3755(18) 0.024 Uiso 1 1 d D . .
O6W O 0.22496(17) 0.60772(18) 0.70645(13) 0.0278(4) Uani 1 1 d D . .
H6WA H 0.276(2) 0.560(2) 0.701(2) 0.033 Uiso 1 1 d D . .
H6WB H 0.193(2) 0.568(3) 0.7382(19) 0.033 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.01013(15) 0.00956(15) 0.00903(14) 0.00030(10) 0.00312(11) 0.00023(11)
N1 0.0125(9) 0.0112(9) 0.0101(8) 0.0004(7) 0.0036(7) 0.0010(7)
N2 0.0130(9) 0.0100(9) 0.0127(9) 0.0006(7) 0.0042(7) -0.0003(7)
N3 0.0135(9) 0.0118(9) 0.0104(9) -0.0005(7) 0.0033(7) -0.0008(7)
C1 0.0142(11) 0.0132(11) 0.0110(10) -0.0037(8) 0.0017(8) -0.0016(8)
C2 0.0152(11) 0.0106(10) 0.0104(10) -0.0026(8) 0.0025(8) -0.0009(8)
C3 0.0103(10) 0.0166(11) 0.0140(10) -0.0014(8) 0.0053(8) -0.0015(8)
C4 0.0145(11) 0.0145(11) 0.0148(10) -0.0007(8) 0.0080(9) -0.0026(9)
C5 0.0145(11) 0.0109(10) 0.0141(10) 0.0032(8) 0.0048(8) 0.0017(8)
C6 0.0148(11) 0.0138(11) 0.0116(10) 0.0033(8) 0.0034(8) 0.0002(8)
P1 0.0110(3) 0.0125(3) 0.0092(2) 0.0001(2) 0.0024(2) 0.0009(2)
P2 0.0117(3) 0.0099(3) 0.0100(3) 0.00023(19) 0.0029(2) 0.0005(2)
P3 0.0109(3) 0.0105(3) 0.0104(3) -0.0008(2) 0.0028(2) 0.0005(2)
O1 0.0130(8) 0.0194(8) 0.0100(7) 0.0002(6) 0.0017(6) 0.0009(6)
O2 0.0132(8) 0.0180(8) 0.0119(7) -0.0012(6) 0.0044(6) 0.0004(6)
O3 0.0140(8) 0.0106(7) 0.0104(7) -0.0002(6) 0.0017(6) -0.0002(6)
O4 0.0166(8) 0.0124(8) 0.0158(8) 0.0007(6) 0.0072(6) 0.0013(6)
O5 0.0131(8) 0.0132(8) 0.0142(7) 0.0003(6) 0.0034(6) 0.0010(6)
O6 0.0172(8) 0.0106(7) 0.0096(7) -0.0008(6) 0.0043(6) 0.0021(6)
O7 0.0114(8) 0.0180(8) 0.0190(8) -0.0036(6) 0.0053(6) -0.0015(6)
O8 0.0153(8) 0.0127(8) 0.0135(7) -0.0011(6) 0.0052(6) 0.0014(6)
O9 0.0126(7) 0.0117(7) 0.0104(7) 0.0005(6) 0.0028(6) 0.0016(6)
O1W 0.0132(8) 0.0125(8) 0.0102(7) 0.0004(6) 0.0041(6) 0.0023(6)
O2W 0.0124(8) 0.0135(8) 0.0111(7) 0.0005(6) 0.0033(6) 0.0027(6)
O3W 0.0107(8) 0.0136(8) 0.0148(8) 0.0034(6) 0.0032(6) 0.0012(6)
O4W 0.0271(10) 0.0195(9) 0.0165(8) -0.0019(7) 0.0107(7) -0.0006(7)
O5W 0.0143(8) 0.0184(9) 0.0272(9) -0.0059(7) 0.0077(7) -0.0013(7)
O6W 0.0275(10) 0.0316(11) 0.0318(10) 0.0146(8) 0.0199(8) 0.0132(8)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.9173(18) . ?
Co1 N3 1.9201(18) . ?
Co1 O3W 1.9272(16) . ?
Co1 N2 1.9301(19) . ?
Co1 O2W 1.9311(15) . ?
Co1 O1W 1.9428(15) . ?
N1 C1 1.492(3) . ?
N1 C6 1.509(3) . ?
N1 H1 0.883(17) . ?
N2 C3 1.493(3) . ?
N2 C2 1.504(3) . ?
N2 H2 0.900(16) . ?
N3 C5 1.495(3) . ?
N3 C4 1.506(3) . ?
N3 H3 0.905(16) . ?
C1 C2 1.512(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.521(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.525(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
P1 O2 1.4816(17) . ?
P1 O1 1.4855(16) . ?
P1 O3 1.6185(15) . ?
P1 O9 1.6188(15) . ?
P2 O4 1.4873(16) . ?
P2 O5 1.4929(16) . ?
P2 O6 1.6006(15) . ?
P2 O3 1.6062(15) . ?
P3 O7 1.4749(16) . ?
P3 O8 1.4863(16) . ?
P3 O9 1.6090(15) . ?
P3 O6 1.6209(16) . ?
O1W H1WB 0.848(16) . ?
O1W H1WA 0.830(16) . ?
O2W H2WB 0.823(16) . ?
O2W H2WA 0.825(16) . ?
O3W H3WB 0.820(16) . ?
O3W H3WA 0.807(16) . ?
O4W H4WA 0.836(17) . ?
O4W H4WB 0.839(16) . ?
O5W H5WA 0.835(16) . ?
O5W H5WB 0.822(17) . ?
O6W H6WA 0.831(17) . ?
O6W H6WB 0.830(17) . ?

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
N1 Co1 N3 87.32(8) . . ?
N1 Co1 O3W 90.95(7) . . ?
N3 Co1 O3W 176.61(7) . . ?
N1 Co1 N2 87.11(8) . . ?
N3 Co1 N2 86.74(8) . . ?
O3W Co1 N2 90.26(7) . . ?
N1 Co1 O2W 91.10(7) . . ?
N3 Co1 O2W 90.57(7) . . ?
O3W Co1 O2W 92.39(7) . . ?
N2 Co1 O2W 176.83(7) . . ?
N1 Co1 O1W 176.70(7) . . ?
N3 Co1 O1W 89.54(7) . . ?
O3W Co1 O1W 92.13(7) . . ?
N2 Co1 O1W 91.70(7) . . ?
O2W Co1 O1W 89.94(7) . . ?
C1 N1 C6 113.10(17) . . ?
C1 N1 Co1 107.10(13) . . ?
C6 N1 Co1 111.13(13) . . ?
C1 N1 H1 107.1(16) . . ?
C6 N1 H1 107.6(16) . . ?
Co1 N1 H1 110.7(16) . . ?
C3 N2 C2 112.34(16) . . ?
C3 N2 Co1 106.57(13) . . ?
C2 N2 Co1 110.26(13) . . ?
C3 N2 H2 112.7(16) . . ?
C2 N2 H2 107.3(16) . . ?
Co1 N2 H2 107.6(16) . . ?
C5 N3 C4 113.44(17) . . ?
C5 N3 Co1 106.87(13) . . ?
C4 N3 Co1 111.14(13) . . ?
C5 N3 H3 111.0(16) . . ?
C4 N3 H3 107.8(16) . . ?
Co1 N3 H3 106.3(16) . . ?
N1 C1 C2 106.70(17) . . ?
N1 C1 H1A 110.4 . . ?
C2 C1 H1A 110.4 . . ?
N1 C1 H1B 110.4 . . ?
C2 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
N2 C2 C1 108.94(17) . . ?
N2 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N2 C3 C4 106.71(17) . . ?
N2 C3 H3A 110.4 . . ?
C4 C3 H3A 110.4 . . ?
N2 C3 H3B 110.4 . . ?
C4 C3 H3B 110.4 . . ?
H3A C3 H3B 108.6 . . ?
N3 C4 C3 108.66(17) . . ?
N3 C4 H4A 110.0 . . ?
C3 C4 H4A 110.0 . . ?
N3 C4 H4B 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.3 . . ?
N3 C5 C6 107.65(17) . . ?
N3 C5 H5A 110.2 . . ?
C6 C5 H5A 110.2 . . ?
N3 C5 H5B 110.2 . . ?
C6 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
N1 C6 C5 109.13(17) . . ?
N1 C6 H6A 109.9 . . ?
C5 C6 H6A 109.9 . . ?
N1 C6 H6B 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
O2 P1 O1 118.68(9) . . ?
O2 P1 O3 110.46(9) . . ?
O1 P1 O3 106.94(9) . . ?
O2 P1 O9 110.88(9) . . ?
O1 P1 O9 107.83(9) . . ?
O3 P1 O9 100.43(8) . . ?
O4 P2 O5 117.81(9) . . ?
O4 P2 O6 107.80(9) . . ?
O5 P2 O6 110.82(9) . . ?
O4 P2 O3 108.16(8) . . ?
O5 P2 O3 109.58(8) . . ?
O6 P2 O3 101.38(8) . . ?
O7 P3 O8 120.78(9) . . ?
O7 P3 O9 109.69(9) . . ?
O8 P3 O9 108.88(8) . . ?
O7 P3 O6 109.31(9) . . ?
O8 P3 O6 105.94(8) . . ?
O9 P3 O6 100.23(8) . . ?
P2 O3 P1 127.50(10) . . ?
P2 O6 P3 126.41(10) . . ?
P3 O9 P1 124.81(10) . . ?
Co1 O1W H1WB 112.8(17) . . ?
Co1 O1W H1WA 117.3(18) . . ?
H1WB O1W H1WA 104(2) . . ?
Co1 O2W H2WB 114.6(18) . . ?
Co1 O2W H2WA 116.1(18) . . ?
H2WB O2W H2WA 110(2) . . ?
Co1 O3W H3WB 117.3(18) . . ?
Co1 O3W H3WA 110.0(19) . . ?
H3WB O3W H3WA 115(2) . . ?
H4WA O4W H4WB 106(2) . . ?
H5WA O5W H5WB 106(2) . . ?
H6WA O6W H6WB 105(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O7 0.883(17) 2.30(2) 3.006(2) 136(2) 4_565
N1 H1 O2 0.883(17) 2.38(2) 2.953(2) 122(2) 4_565
N1 H1 O5 0.883(17) 2.65(2) 3.268(2) 128.1(19) 4_565
N2 H2 O5W 0.900(16) 2.18(2) 2.940(2) 142(2) 2_545
N3 H3 O8 0.905(16) 2.018(17) 2.905(2) 166(2) 3_666
O1W H1WB O4 0.848(16) 1.777(16) 2.625(2) 178(3) 3_656
O1W H1WA O2 0.830(16) 1.814(17) 2.636(2) 170(3) .
O2W H2WB O5 0.823(16) 1.853(17) 2.666(2) 170(3) 4_565
O2W H2WA O1 0.825(16) 1.786(17) 2.604(2) 171(3) .
O3W H3WB O5 0.820(16) 1.880(17) 2.681(2) 165(3) 3_656
O3W H3WA O7 0.807(16) 1.750(16) 2.544(2) 167(3) 4_565
O4W H4WA O6W 0.836(17) 1.932(17) 2.753(3) 167(3) .
O4W H4WB O8 0.839(16) 2.062(17) 2.898(2) 174(3) 2_556
O4W H4WB O6 0.839(16) 2.64(3) 3.081(2) 115(2) 2_556
O5W H5WA O1 0.835(16) 1.955(17) 2.789(2) 175(3) .
O5W H5WB O4W 0.822(17) 2.165(17) 2.972(2) 167(3) 3_566
O6W H6WA O8 0.831(17) 1.980(18) 2.801(2) 170(3) .
O6W H6WB O4 0.830(17) 2.010(17) 2.824(2) 167(3) 2_556

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.43
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.083