# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
'Duraisamy Senthil Raja'
'Nattamai S.P. Bhuvanesh'
'Karuppannan Natarajan'
_publ_contact_author_email       k_natraj6@yahoo.co.in
_publ_contact_author_name        'Karuppannan Natarajan'

data_knb
_database_code_depnum_ccdc_archive 'CCDC 855273'
#TrackingRef '8341_web_deposit_cif_file_0_DuraisamySenthilRaja_1322023156.Complex-CIF.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H22 Co N6 O13'
_chemical_formula_weight         565.33

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'
Co Co -2.3653 3.6143 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   8.6003(6)
_cell_length_b                   21.8706(16)
_cell_length_c                   13.4565(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 121.437(4)
_cell_angle_gamma                90.00
_cell_volume                     2159.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    2137
_cell_measurement_theta_min      4.04
_cell_measurement_theta_max      60.72

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1164
_exptl_absorpt_coefficient_mu    7.009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4297
_exptl_absorpt_correction_T_max  0.6397
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      110(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 GADDS D8 Discover'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16811
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.04
_diffrn_reflns_theta_max         59.99
_reflns_number_total             3185
_reflns_number_gt                2669
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'FRAMBO (BRUKER-NONIUS, 2003)'
_computing_cell_refinement       
;
CELL-NOW (Sheldrick, 2003) and SAINT (BRUKER-NONIUS, 2003)
;
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    'FLIPPER in PLATON (Spek, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_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^)+(0.0398P)^2^+1.1171P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3185
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0849
_refine_ls_wR_factor_gt          0.0811
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
O40 O 0.2539(3) 0.47918(10) 0.46484(18) 0.0212(5) Uani 1 1 d . . .
Co1 Co 0.61377(6) 0.86107(2) 0.75973(4) 0.01085(15) Uani 1 1 d . . .
C1 C 0.3970(4) 0.96875(14) 0.6024(3) 0.0141(7) Uani 1 1 d . . .
H1A H 0.2855 0.9851 0.5412 0.017 Uiso 1 1 calc R . .
C2 C 0.5548(4) 1.00867(13) 0.6588(3) 0.0135(7) Uani 1 1 d . . .
C3 C 0.7348(4) 0.98914(13) 0.7527(3) 0.0122(7) Uani 1 1 d . . .
C4 C 0.8472(4) 1.09229(14) 0.7573(3) 0.0136(7) Uani 1 1 d . . .
C5 C 0.6724(4) 1.11186(13) 0.6711(2) 0.0130(7) Uani 1 1 d . . .
C6 C 0.5297(4) 1.06830(13) 0.6225(3) 0.0138(7) Uani 1 1 d . . .
H6A H 0.4119 1.0809 0.5623 0.017 Uiso 1 1 calc R . .
C7 C 0.9939(4) 1.13279(14) 0.8050(3) 0.0172(7) Uani 1 1 d . . .
H7A H 1.1128 1.1190 0.8611 0.021 Uiso 1 1 calc R . .
C8 C 0.9647(4) 1.19279(14) 0.7702(3) 0.0179(7) Uani 1 1 d . . .
H8A H 1.0645 1.2205 0.8029 0.021 Uiso 1 1 calc R . .
C9 C 0.7889(4) 1.21415(14) 0.6865(3) 0.0170(7) Uani 1 1 d . . .
H9A H 0.7701 1.2560 0.6644 0.020 Uiso 1 1 calc R . .
C10 C 0.6468(4) 1.17416(13) 0.6378(3) 0.0154(7) Uani 1 1 d . . .
H10A H 0.5287 1.1883 0.5807 0.018 Uiso 1 1 calc R . .
C11 C 0.2549(4) 0.81874(13) 0.5973(3) 0.0126(7) Uani 1 1 d . . .
C12 C 0.0976(4) 0.77813(13) 0.5243(2) 0.0118(7) Uani 1 1 d . . .
C13 C -0.0814(4) 0.79819(14) 0.4556(2) 0.0148(7) Uani 1 1 d . . .
H13A H -0.1112 0.8400 0.4555 0.018 Uiso 1 1 calc R . .
C14 C -0.2145(4) 0.75638(13) 0.3877(3) 0.0140(7) Uani 1 1 d . . .
H14A H -0.3368 0.7702 0.3414 0.017 Uiso 1 1 calc R . .
C15 C -0.0060(4) 0.67769(13) 0.4520(2) 0.0140(7) Uani 1 1 d . . .
H15A H 0.0206 0.6356 0.4508 0.017 Uiso 1 1 calc R . .
C16 C 0.1349(4) 0.71652(13) 0.5234(2) 0.0133(7) Uani 1 1 d . . .
H16A H 0.2554 0.7013 0.5711 0.016 Uiso 1 1 calc R . .
N1 N 0.4001(3) 0.91243(11) 0.6306(2) 0.0113(5) Uani 1 1 d . . .
N2 N 0.2422(3) 0.87846(11) 0.5663(2) 0.0121(5) Uani 1 1 d . . .
H2N H 0.1439 0.8962 0.5058 0.015 Uiso 1 1 d R . .
N3 N 0.8686(3) 1.03174(11) 0.7929(2) 0.0132(6) Uani 1 1 d . . .
H3N H 0.9825 1.0202 0.8472 0.016 Uiso 1 1 d R . .
N4 N -0.1794(3) 0.69654(11) 0.3839(2) 0.0118(5) Uani 1 1 d . . .
O1 O 0.7760(3) 0.93655(9) 0.79793(17) 0.0140(5) Uani 1 1 d . . .
O2 O 0.3979(3) 0.79837(9) 0.68176(16) 0.0134(5) Uani 1 1 d . . .
O3 O 0.5381(3) 0.88526(9) 0.88380(17) 0.0169(5) Uani 1 1 d . . .
H3O H 0.5898 0.9190 0.9145 0.025 Uiso 1 1 d R . .
H3P H 0.4315 0.8989 0.8371 0.025 Uiso 1 1 d R . .
O4 O 0.6793(3) 0.82979(9) 0.63823(17) 0.0176(5) Uani 1 1 d . . .
H4O H 0.6685 0.7929 0.6157 0.026 Uiso 1 1 d R . .
H4P H 0.7762 0.8346 0.6369 0.026 Uiso 1 1 d R . .
N20 N 0.5152(4) 0.91204(12) 0.1593(2) 0.0212(6) Uani 1 1 d . . .
O21 O 0.6027(3) 0.96096(11) 0.1827(2) 0.0302(6) Uani 1 1 d . . .
O22 O 0.5934(3) 0.86447(11) 0.2161(2) 0.0328(6) Uani 1 1 d . . .
O23 O 0.3511(3) 0.91054(11) 0.0810(2) 0.0321(6) Uani 1 1 d . . .
N30 N 0.0478(3) 0.59327(12) 0.2022(2) 0.0164(6) Uani 1 1 d . . .
O31 O 0.0394(3) 0.64931(9) 0.22028(19) 0.0214(5) Uani 1 1 d . . .
O32 O 0.1921(3) 0.56423(10) 0.2652(2) 0.0264(6) Uani 1 1 d . . .
O33 O -0.0867(3) 0.56654(10) 0.12055(18) 0.0228(5) Uani 1 1 d . . .
H40O H 0.2718 0.5139 0.4971 0.034 Uiso 1 1 d R . .
H40P H 0.2930 0.4953 0.4247 0.034 Uiso 1 1 d R . .
O50 O 0.5784(3) 0.78601(10) 0.04754(19) 0.0261(6) Uani 1 1 d . . .
H50O H 0.5704 0.8093 -0.0055 0.039 Uiso 1 1 d R . .
H50P H 0.5481 0.8107 0.0833 0.039 Uiso 1 1 d R . .
O60 O 0.9566(3) 0.94651(10) 0.39421(18) 0.0235(5) Uani 1 1 d . . .
H60O H 0.9738 0.9825 0.3781 0.035 Uiso 1 1 d R . .
H60P H 0.8707 0.9452 0.3232 0.035 Uiso 1 1 d 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
O40 0.0221(13) 0.0186(12) 0.0206(12) 0.0019(10) 0.0095(10) -0.0021(10)
Co1 0.0082(3) 0.0088(2) 0.0114(3) 0.0008(2) 0.0023(2) -0.0001(2)
C1 0.0095(16) 0.0155(17) 0.0129(16) 0.0007(14) 0.0028(13) -0.0007(13)
C2 0.0124(16) 0.0131(16) 0.0145(16) -0.0008(13) 0.0067(14) -0.0016(13)
C3 0.0107(16) 0.0135(16) 0.0127(16) -0.0006(13) 0.0063(13) 0.0004(13)
C4 0.0148(17) 0.0141(16) 0.0146(16) 0.0015(13) 0.0097(14) 0.0007(14)
C5 0.0142(16) 0.0140(15) 0.0097(15) -0.0010(13) 0.0055(13) -0.0020(13)
C6 0.0119(16) 0.0159(16) 0.0110(16) -0.0003(13) 0.0041(13) 0.0000(14)
C7 0.0127(16) 0.0175(17) 0.0225(17) -0.0030(14) 0.0101(14) -0.0027(14)
C8 0.0164(17) 0.0177(17) 0.0196(17) -0.0067(14) 0.0094(15) -0.0081(14)
C9 0.0256(19) 0.0096(16) 0.0202(17) -0.0008(14) 0.0149(16) -0.0027(14)
C10 0.0157(17) 0.0142(16) 0.0146(16) 0.0000(14) 0.0067(14) 0.0011(14)
C11 0.0117(17) 0.0129(16) 0.0171(17) -0.0010(13) 0.0102(15) -0.0004(13)
C12 0.0124(16) 0.0134(16) 0.0108(15) -0.0001(13) 0.0069(13) -0.0025(13)
C13 0.0130(16) 0.0127(15) 0.0161(16) 0.0004(14) 0.0058(14) 0.0002(14)
C14 0.0089(15) 0.0131(16) 0.0167(16) 0.0010(14) 0.0043(13) 0.0011(13)
C15 0.0153(17) 0.0090(15) 0.0153(16) 0.0031(13) 0.0062(14) 0.0036(14)
C16 0.0084(16) 0.0163(18) 0.0105(15) 0.0025(13) 0.0017(13) 0.0020(13)
N1 0.0088(13) 0.0103(13) 0.0141(13) -0.0037(11) 0.0055(11) -0.0040(11)
N2 0.0069(12) 0.0110(13) 0.0125(13) -0.0005(11) 0.0009(11) -0.0013(11)
N3 0.0081(13) 0.0108(13) 0.0159(14) 0.0021(11) 0.0029(11) 0.0012(11)
N4 0.0122(13) 0.0120(13) 0.0107(13) 0.0009(11) 0.0056(11) -0.0022(11)
O1 0.0113(11) 0.0108(11) 0.0149(11) 0.0008(9) 0.0033(9) -0.0009(9)
O2 0.0098(11) 0.0127(11) 0.0113(11) 0.0016(9) 0.0010(10) 0.0004(9)
O3 0.0132(11) 0.0156(11) 0.0184(11) -0.0011(9) 0.0058(9) 0.0017(9)
O4 0.0172(12) 0.0155(11) 0.0213(12) -0.0009(10) 0.0108(10) 0.0009(10)
N20 0.0213(16) 0.0224(16) 0.0202(15) -0.0047(13) 0.0110(14) -0.0025(14)
O21 0.0292(14) 0.0304(14) 0.0289(13) -0.0068(12) 0.0138(11) -0.0162(12)
O22 0.0396(15) 0.0292(14) 0.0257(13) 0.0086(12) 0.0142(12) 0.0190(12)
O23 0.0191(14) 0.0264(13) 0.0304(14) 0.0044(12) -0.0013(12) -0.0057(11)
N30 0.0158(15) 0.0185(15) 0.0190(15) 0.0036(13) 0.0120(13) -0.0011(13)
O31 0.0205(12) 0.0121(12) 0.0313(13) -0.0027(10) 0.0132(11) -0.0011(10)
O32 0.0147(12) 0.0240(13) 0.0323(14) 0.0101(11) 0.0065(11) 0.0055(11)
O33 0.0168(12) 0.0257(13) 0.0193(12) -0.0081(11) 0.0048(10) -0.0043(11)
O50 0.0316(14) 0.0205(12) 0.0274(13) 0.0016(10) 0.0162(11) 0.0015(11)
O60 0.0212(12) 0.0209(12) 0.0174(12) 0.0071(10) 0.0024(10) 0.0015(10)

_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
O40 H40O 0.8484 . ?
O40 H40P 0.8490 . ?
Co1 O1 2.046(2) . ?
Co1 N1 2.080(2) . ?
Co1 O2 2.097(2) . ?
Co1 O4 2.102(2) . ?
Co1 N4 2.108(2) 4_676 ?
Co1 O3 2.151(2) . ?
C1 N1 1.285(4) . ?
C1 C2 1.451(4) . ?
C1 H1A 0.9500 . ?
C2 C6 1.370(4) . ?
C2 C3 1.461(4) . ?
C3 O1 1.263(3) . ?
C3 N3 1.355(4) . ?
C4 N3 1.387(4) . ?
C4 C7 1.394(4) . ?
C4 C5 1.404(4) . ?
C5 C10 1.415(4) . ?
C5 C6 1.416(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.372(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.413(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.361(4) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 O2 1.243(3) . ?
C11 N2 1.358(4) . ?
C11 C12 1.482(4) . ?
C12 C16 1.387(4) . ?
C12 C13 1.390(4) . ?
C13 C14 1.375(4) . ?
C13 H13A 0.9500 . ?
C14 N4 1.350(4) . ?
C14 H14A 0.9500 . ?
C15 N4 1.344(4) . ?
C15 C16 1.378(4) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
N1 N2 1.386(3) . ?
N2 H2N 0.9001 . ?
N3 H3N 0.9000 . ?
N4 Co1 2.108(2) 4_475 ?
O3 H3O 0.8500 . ?
O3 H3P 0.8499 . ?
O4 H4O 0.8501 . ?
O4 H4P 0.8499 . ?
N20 O23 1.246(3) . ?
N20 O21 1.250(3) . ?
N20 O22 1.258(3) . ?
N30 O33 1.249(3) . ?
N30 O32 1.251(3) . ?
N30 O31 1.259(3) . ?
O50 H50O 0.8499 . ?
O50 H50P 0.8499 . ?
O60 H60O 0.8500 . ?
O60 H60P 0.8500 . ?

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
H40O O40 H40P 85.8 . . ?
O1 Co1 N1 87.92(8) . . ?
O1 Co1 O2 164.37(8) . . ?
N1 Co1 O2 76.67(8) . . ?
O1 Co1 O4 91.94(8) . . ?
N1 Co1 O4 90.26(9) . . ?
O2 Co1 O4 85.67(8) . . ?
O1 Co1 N4 95.75(9) . 4_676 ?
N1 Co1 N4 175.97(9) . 4_676 ?
O2 Co1 N4 99.59(9) . 4_676 ?
O4 Co1 N4 87.95(9) . 4_676 ?
O1 Co1 O3 92.82(8) . . ?
N1 Co1 O3 91.28(9) . . ?
O2 Co1 O3 90.10(8) . . ?
O4 Co1 O3 175.04(8) . . ?
N4 Co1 O3 90.22(8) 4_676 . ?
N1 C1 C2 123.5(3) . . ?
N1 C1 H1A 118.2 . . ?
C2 C1 H1A 118.2 . . ?
C6 C2 C1 117.1(3) . . ?
C6 C2 C3 119.0(3) . . ?
C1 C2 C3 123.8(3) . . ?
O1 C3 N3 117.9(3) . . ?
O1 C3 C2 126.0(3) . . ?
N3 C3 C2 116.2(3) . . ?
N3 C4 C7 121.5(3) . . ?
N3 C4 C5 117.9(3) . . ?
C7 C4 C5 120.6(3) . . ?
C4 C5 C10 118.6(3) . . ?
C4 C5 C6 118.2(3) . . ?
C10 C5 C6 123.2(3) . . ?
C2 C6 C5 122.6(3) . . ?
C2 C6 H6A 118.7 . . ?
C5 C6 H6A 118.7 . . ?
C8 C7 C4 119.4(3) . . ?
C8 C7 H7A 120.3 . . ?
C4 C7 H7A 120.3 . . ?
C7 C8 C9 121.1(3) . . ?
C7 C8 H8A 119.4 . . ?
C9 C8 H8A 119.4 . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H9A 120.3 . . ?
C8 C9 H9A 120.3 . . ?
C9 C10 C5 120.9(3) . . ?
C9 C10 H10A 119.5 . . ?
C5 C10 H10A 119.5 . . ?
O2 C11 N2 120.6(3) . . ?
O2 C11 C12 121.1(3) . . ?
N2 C11 C12 118.3(3) . . ?
C16 C12 C13 118.8(3) . . ?
C16 C12 C11 116.9(3) . . ?
C13 C12 C11 124.3(3) . . ?
C14 C13 C12 118.8(3) . . ?
C14 C13 H13A 120.6 . . ?
C12 C13 H13A 120.6 . . ?
N4 C14 C13 123.0(3) . . ?
N4 C14 H14A 118.5 . . ?
C13 C14 H14A 118.5 . . ?
N4 C15 C16 123.1(3) . . ?
N4 C15 H15A 118.5 . . ?
C16 C15 H15A 118.5 . . ?
C15 C16 C12 118.8(3) . . ?
C15 C16 H16A 120.6 . . ?
C12 C16 H16A 120.6 . . ?
C1 N1 N2 117.8(2) . . ?
C1 N1 Co1 129.6(2) . . ?
N2 N1 Co1 112.53(17) . . ?
C11 N2 N1 115.4(2) . . ?
C11 N2 H2N 125.4 . . ?
N1 N2 H2N 119.1 . . ?
C3 N3 C4 125.9(3) . . ?
C3 N3 H3N 118.1 . . ?
C4 N3 H3N 116.0 . . ?
C15 N4 C14 117.5(3) . . ?
C15 N4 Co1 122.31(19) . 4_475 ?
C14 N4 Co1 119.8(2) . 4_475 ?
C3 O1 Co1 129.09(18) . . ?
C11 O2 Co1 114.75(18) . . ?
Co1 O3 H3O 107.3 . . ?
Co1 O3 H3P 99.1 . . ?
H3O O3 H3P 98.3 . . ?
Co1 O4 H4O 124.2 . . ?
Co1 O4 H4P 129.8 . . ?
H4O O4 H4P 92.1 . . ?
O23 N20 O21 120.2(3) . . ?
O23 N20 O22 120.2(3) . . ?
O21 N20 O22 119.6(3) . . ?
O33 N30 O32 119.7(3) . . ?
O33 N30 O31 120.4(3) . . ?
O32 N30 O31 120.0(3) . . ?
H50O O50 H50P 100.3 . . ?
H60O O60 H60P 84.7 . . ?

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
N1 C1 C2 C6 -177.6(3) . . . . ?
N1 C1 C2 C3 0.9(5) . . . . ?
C6 C2 C3 O1 177.1(3) . . . . ?
C1 C2 C3 O1 -1.5(5) . . . . ?
C6 C2 C3 N3 -3.7(4) . . . . ?
C1 C2 C3 N3 177.8(3) . . . . ?
N3 C4 C5 C10 177.1(3) . . . . ?
C7 C4 C5 C10 -3.0(4) . . . . ?
N3 C4 C5 C6 -2.3(4) . . . . ?
C7 C4 C5 C6 177.7(3) . . . . ?
C1 C2 C6 C5 179.7(3) . . . . ?
C3 C2 C6 C5 1.0(4) . . . . ?
C4 C5 C6 C2 2.0(4) . . . . ?
C10 C5 C6 C2 -177.3(3) . . . . ?
N3 C4 C7 C8 -177.5(3) . . . . ?
C5 C4 C7 C8 2.5(4) . . . . ?
C4 C7 C8 C9 -0.3(5) . . . . ?
C7 C8 C9 C10 -1.4(5) . . . . ?
C8 C9 C10 C5 0.9(5) . . . . ?
C4 C5 C10 C9 1.3(4) . . . . ?
C6 C5 C10 C9 -179.4(3) . . . . ?
O2 C11 C12 C16 -24.0(4) . . . . ?
N2 C11 C12 C16 153.0(3) . . . . ?
O2 C11 C12 C13 157.7(3) . . . . ?
N2 C11 C12 C13 -25.3(4) . . . . ?
C16 C12 C13 C14 -1.1(4) . . . . ?
C11 C12 C13 C14 177.2(3) . . . . ?
C12 C13 C14 N4 -0.5(5) . . . . ?
N4 C15 C16 C12 -1.0(5) . . . . ?
C13 C12 C16 C15 1.8(4) . . . . ?
C11 C12 C16 C15 -176.6(3) . . . . ?
C2 C1 N1 N2 -177.1(3) . . . . ?
C2 C1 N1 Co1 1.1(4) . . . . ?
O1 Co1 N1 C1 -1.9(3) . . . . ?
O2 Co1 N1 C1 -179.3(3) . . . . ?
O4 Co1 N1 C1 -93.8(3) . . . . ?
N4 Co1 N1 C1 -157.3(13) 4_676 . . . ?
O3 Co1 N1 C1 90.9(3) . . . . ?
O1 Co1 N1 N2 176.42(18) . . . . ?
O2 Co1 N1 N2 -1.00(17) . . . . ?
O4 Co1 N1 N2 84.49(18) . . . . ?
N4 Co1 N1 N2 21.0(15) 4_676 . . . ?
O3 Co1 N1 N2 -90.80(18) . . . . ?
O2 C11 N2 N1 3.5(4) . . . . ?
C12 C11 N2 N1 -173.5(2) . . . . ?
C1 N1 N2 C11 177.8(3) . . . . ?
Co1 N1 N2 C11 -0.7(3) . . . . ?
O1 C3 N3 C4 -177.1(3) . . . . ?
C2 C3 N3 C4 3.6(4) . . . . ?
C7 C4 N3 C3 179.4(3) . . . . ?
C5 C4 N3 C3 -0.6(4) . . . . ?
C16 C15 N4 C14 -0.6(4) . . . . ?
C16 C15 N4 Co1 171.9(2) . . . 4_475 ?
C13 C14 N4 C15 1.3(4) . . . . ?
C13 C14 N4 Co1 -171.4(2) . . . 4_475 ?
N3 C3 O1 Co1 -179.39(18) . . . . ?
C2 C3 O1 Co1 -0.1(4) . . . . ?
N1 Co1 O1 C3 1.4(2) . . . . ?
O2 Co1 O1 C3 10.7(5) . . . . ?
O4 Co1 O1 C3 91.6(2) . . . . ?
N4 Co1 O1 C3 179.7(2) 4_676 . . . ?
O3 Co1 O1 C3 -89.8(2) . . . . ?
N2 C11 O2 Co1 -4.3(3) . . . . ?
C12 C11 O2 Co1 172.5(2) . . . . ?
O1 Co1 O2 C11 -6.8(4) . . . . ?
N1 Co1 O2 C11 2.8(2) . . . . ?
O4 Co1 O2 C11 -88.5(2) . . . . ?
N4 Co1 O2 C11 -175.6(2) 4_676 . . . ?
O3 Co1 O2 C11 94.1(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        59.99
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.062