# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Avinash S Kumbhar'
_publ_contact_author_email       ASKUM@CHEM.UNIPUNE.ERNET.IN

_publ_section_title              
;
Hydrogen bond directed Open-Framework of
Bis(Bipyridine-glycoluril) Phosphatocobalt(III) with Solvent Accessible
Void Space
;
loop_
_publ_author_name
'Avinash S Kumbhar'
'R Butcher'
'Megha S Deshpande'

# Attachment 'ask1crystengcomm_Jul_2008.cif'

data_ask1
_database_code_depnum_ccdc_archive 'CCDC 666141'

_audit_update_record             
;
2008-06-24 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
'phosphatocobalt(iii) Bipyridine-glycoluril complex'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H24 Co N12 O10 P'
_chemical_formula_weight         778.49

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           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'

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

_cell_length_a                   21.8959(6)
_cell_length_b                   13.8979(3)
_cell_length_c                   13.7164(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4174.00(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7800
_cell_measurement_theta_min      4.5477
_cell_measurement_theta_max      32.4671

_exptl_crystal_description       chunk
_exptl_crystal_colour            'dark pink'
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.34
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1592
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80923
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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  'Oxford Diffraction Gemini'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.5081
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        <2%
_diffrn_reflns_number            28020
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.1149
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.64
_diffrn_reflns_theta_max         32.51
_reflns_number_total             12296
_reflns_number_gt                6115
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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. The water H's are restrained
otherwise they tend to drift into chemically unfeasible positions during the
extended refinement needed to converge the structure. These were lose restraints
were: O-H distance constrained to 0.82 Ang.H-H distance constrained so the H-O-H angle
was close to 104.5 deg.
;

_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)+(0.0859P)²] 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   -0.004(15)
_refine_ls_number_reflns         12296
_refine_ls_number_parameters     469
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1580
_refine_ls_wR_factor_gt          0.1390
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_restrained_S_all      0.950
_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
Co Co 0.734790(19) 0.55375(3) 0.66798(3) 0.03482(12) Uani 1 1 d . . .
P P 0.77638(5) 0.72398(6) 0.67027(9) 0.0492(2) Uani 1 1 d . . .
O1A O 0.95419(19) 0.3659(3) 0.2869(3) 0.0981(13) Uani 1 1 d . . .
O2A O 0.8287(2) 0.0625(3) 0.5088(3) 0.0860(12) Uani 1 1 d . . .
O1B O 0.48766(16) 0.5861(3) 1.0548(2) 0.0764(10) Uani 1 1 d . . .
O2B O 0.42613(19) 0.3272(3) 0.7327(2) 0.0818(11) Uani 1 1 d . . .
O11 O 0.76212(13) 0.6532(2) 0.5837(2) 0.0469(8) Uani 1 1 d . . .
O12 O 0.76021(13) 0.65311(19) 0.75554(19) 0.0408(7) Uani 1 1 d . . .
O13 O 0.73420(15) 0.81110(18) 0.6722(4) 0.0701(8) Uani 1 1 d . . .
O14 O 0.84293(14) 0.7502(2) 0.6740(3) 0.0672(8) Uani 1 1 d . . .
O1W O 0.93064(15) 0.7369(3) 0.8200(3) 0.0749(9) Uani 1 1 d D . .
H1W1 H 0.9019 0.7513 0.7775 0.112 Uiso 1 1 d RD . .
H1W2 H 0.9640 0.6827 0.8138 0.112 Uiso 1 1 d RD . .
O2W O 0.88540(16) 0.9258(2) 0.6298(2) 0.0683(9) Uani 1 1 d D . .
H2W1 H 0.8805 0.8691 0.6253 0.102 Uiso 1 1 d RD . .
H2W2 H 0.8595 0.9625 0.6065 0.102 Uiso 1 1 d RD . .
N1A N 0.65200(12) 0.60124(17) 0.6657(2) 0.0350(5) Uani 1 1 d . . .
N2A N 0.70407(16) 0.4682(2) 0.7676(2) 0.0393(7) Uani 1 1 d . . .
N3A N 0.49773(16) 0.5889(3) 0.8882(2) 0.0515(8) Uani 1 1 d . . .
H3AB H 0.4863 0.6474 0.8790 0.062 Uiso 1 1 calc R . .
N4A N 0.52826(17) 0.4601(3) 0.9672(2) 0.0594(10) Uani 1 1 d . . .
H4AA H 0.5348 0.4209 1.0146 0.071 Uiso 1 1 calc R . .
N5A N 0.46036(15) 0.4819(3) 0.7658(2) 0.0477(8) Uani 1 1 d . . .
H5AA H 0.4309 0.5133 0.7392 0.057 Uiso 1 1 calc R . .
N6A N 0.50999(17) 0.3574(3) 0.8277(3) 0.0624(10) Uani 1 1 d . . .
H6AA H 0.5190 0.2988 0.8416 0.075 Uiso 1 1 calc R . .
N1B N 0.81479(11) 0.49548(19) 0.6679(3) 0.0378(6) Uani 1 1 d . . .
N2B N 0.71829(16) 0.4647(3) 0.5613(2) 0.0422(8) Uani 1 1 d . . .
N3B N 0.93189(17) 0.3166(3) 0.4440(3) 0.0656(11) Uani 1 1 d . . .
H3BB H 0.9688 0.3086 0.4638 0.079 Uiso 1 1 calc R . .
N4B N 0.85597(18) 0.3414(3) 0.3415(3) 0.0665(11) Uani 1 1 d . . .
H4BA H 0.8363 0.3616 0.2913 0.080 Uiso 1 1 calc R . .
N5B N 0.87481(17) 0.2061(3) 0.5457(3) 0.0586(9) Uani 1 1 d . . .
H5BA H 0.8928 0.1881 0.5983 0.070 Uiso 1 1 calc R . .
N6B N 0.81486(19) 0.1968(3) 0.4198(3) 0.0612(11) Uani 1 1 d . . .
H6BA H 0.7941 0.1712 0.3733 0.073 Uiso 1 1 calc R . .
C1A C 0.63036(19) 0.6698(3) 0.6085(3) 0.0450(9) Uani 1 1 d . . .
H1AA H 0.6565 0.7024 0.5664 0.054 Uiso 1 1 calc R . .
C2A C 0.5669(2) 0.6941(3) 0.6109(3) 0.0528(10) Uani 1 1 d . . .
H2AA H 0.5515 0.7411 0.5694 0.063 Uiso 1 1 calc R . .
C3A C 0.52956(17) 0.6484(2) 0.6740(3) 0.0456(8) Uani 1 1 d . . .
H3AA H 0.4883 0.6639 0.6765 0.055 Uiso 1 1 calc R . .
C4A C 0.55340(18) 0.5779(3) 0.7355(3) 0.0400(8) Uani 1 1 d . . .
C5A C 0.51329(17) 0.5267(3) 0.8113(2) 0.0397(8) Uani 1 1 d . . .
C6A C 0.54419(19) 0.4383(3) 0.8643(3) 0.0444(9) Uani 1 1 d . . .
C7A C 0.61079(18) 0.4238(2) 0.8518(3) 0.0379(8) Uani 1 1 d . . .
C8A C 0.6426(2) 0.3536(3) 0.9030(3) 0.0524(11) Uani 1 1 d . . .
H8AA H 0.6223 0.3147 0.9477 0.063 Uiso 1 1 calc R . .
C9A C 0.7056(2) 0.3416(3) 0.8870(4) 0.0558(11) Uani 1 1 d . . .
H9AA H 0.7278 0.2961 0.9218 0.067 Uiso 1 1 calc R . .
C10A C 0.7334(2) 0.3989(3) 0.8187(3) 0.0530(10) Uani 1 1 d . . .
H10A H 0.7748 0.3895 0.8068 0.064 Uiso 1 1 calc R . .
C11A C 0.64287(17) 0.4795(2) 0.7856(2) 0.0357(7) Uani 1 1 d . . .
C12A C 0.61335(17) 0.5552(2) 0.7279(2) 0.0358(8) Uani 1 1 d . . .
C13A C 0.50227(19) 0.5485(4) 0.9790(3) 0.0524(11) Uani 1 1 d . . .
C14A C 0.4633(2) 0.3811(4) 0.7707(3) 0.0600(12) Uani 1 1 d . . .
C1B C 0.8614(2) 0.5145(3) 0.7272(3) 0.0497(10) Uani 1 1 d . . .
H1BA H 0.8569 0.5621 0.7744 0.060 Uiso 1 1 calc R . .
C2B C 0.9162(2) 0.4656(3) 0.7206(3) 0.0578(11) Uani 1 1 d . . .
H2BA H 0.9477 0.4787 0.7641 0.069 Uiso 1 1 calc R . .
C3B C 0.92358(19) 0.3964(3) 0.6484(3) 0.0573(11) Uani 1 1 d . . .
H3BA H 0.9599 0.3621 0.6432 0.069 Uiso 1 1 calc R . .
C4B C 0.87555(18) 0.3792(3) 0.5836(3) 0.0423(8) Uani 1 1 d . . .
C5B C 0.88015(18) 0.3023(3) 0.5051(3) 0.0496(10) Uani 1 1 d . . .
C6B C 0.8278(2) 0.3001(4) 0.4276(3) 0.0566(12) Uani 1 1 d . . .
C7B C 0.76919(18) 0.3554(3) 0.4540(3) 0.0484(10) Uani 1 1 d . . .
C8B C 0.7166(2) 0.3476(4) 0.3985(4) 0.0815(19) Uani 1 1 d . . .
H8BA H 0.7157 0.3086 0.3434 0.098 Uiso 1 1 calc R . .
C9B C 0.6658(3) 0.3987(5) 0.4266(5) 0.101(2) Uani 1 1 d . . .
H9BA H 0.6302 0.3953 0.3896 0.121 Uiso 1 1 calc R . .
C10B C 0.66740(19) 0.4557(3) 0.5104(3) 0.0581(12) Uani 1 1 d . . .
H10B H 0.6323 0.4877 0.5305 0.070 Uiso 1 1 calc R . .
C11B C 0.76866(16) 0.4149(3) 0.5340(3) 0.0348(7) Uani 1 1 d . . .
C12B C 0.82242(17) 0.4302(3) 0.5960(2) 0.0367(8) Uani 1 1 d . . .
C13B C 0.9179(3) 0.3441(4) 0.3511(4) 0.0729(14) Uani 1 1 d . . .
C14B C 0.8388(2) 0.1482(4) 0.4924(4) 0.0631(13) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co O11 1.899(3) . ?
Co O12 1.913(3) . ?
Co N1A 1.929(3) . ?
Co N1B 1.930(3) . ?
Co N2A 1.932(3) . ?
Co N2B 1.950(3) . ?
Co P 2.5352(9) . ?
P O14 1.503(3) . ?
P O13 1.523(3) . ?
P O12 1.570(3) . ?
P O11 1.574(3) . ?
O1A C13B 1.225(6) . ?
O2A C14B 1.232(6) . ?
O1B C13A 1.207(5) . ?
O2B C14A 1.222(5) . ?
O1W H1W1 0.8810 . ?
O1W H1W2 1.0530 . ?
O2W H2W1 0.7977 . ?
O2W H2W2 0.8273 . ?
N1A C1A 1.323(5) . ?
N1A C12A 1.361(4) . ?
N2A C10A 1.354(5) . ?
N2A C11A 1.372(5) . ?
N3A C13A 1.370(5) . ?
N3A C5A 1.405(5) . ?
N3A H3AB 0.8600 . ?
N4A C13A 1.364(6) . ?
N4A C6A 1.484(5) . ?
N4A H4AA 0.8600 . ?
N5A C14A 1.404(6) . ?
N5A C5A 1.457(5) . ?
N5A H5AA 0.8600 . ?
N6A C14A 1.329(6) . ?
N6A C6A 1.441(5) . ?
N6A H6AA 0.8600 . ?
N1B C1B 1.331(5) . ?
N1B C12B 1.350(5) . ?
N2B C10B 1.321(5) . ?
N2B C11B 1.355(5) . ?
N3B C13B 1.365(7) . ?
N3B C5B 1.424(6) . ?
N3B H3BB 0.8600 . ?
N4B C13B 1.362(7) . ?
N4B C6B 1.450(6) . ?
N4B H4BA 0.8600 . ?
N5B C14B 1.342(5) . ?
N5B C5B 1.453(6) . ?
N5B H5BA 0.8600 . ?
N6B C14B 1.313(6) . ?
N6B C6B 1.467(6) . ?
N6B H6BA 0.8600 . ?
C1A C2A 1.430(6) . ?
C1A H1AA 0.9300 . ?
C2A C3A 1.349(6) . ?
C2A H2AA 0.9300 . ?
C3A C4A 1.395(6) . ?
C3A H3AA 0.9300 . ?
C4A C12A 1.354(5) . ?
C4A C5A 1.535(5) . ?
C5A C6A 1.581(5) . ?
C6A C7A 1.482(6) . ?
C7A C11A 1.386(5) . ?
C7A C8A 1.389(6) . ?
C8A C9A 1.406(6) . ?
C8A H8AA 0.9300 . ?
C9A C10A 1.372(6) . ?
C9A H9AA 0.9300 . ?
C10A H10A 0.9300 . ?
C11A C12A 1.467(5) . ?
C1B C2B 1.382(6) . ?
C1B H1BA 0.9300 . ?
C2B C3B 1.391(6) . ?
C2B H2BA 0.9300 . ?
C3B C4B 1.397(5) . ?
C3B H3BA 0.9300 . ?
C4B C12B 1.373(5) . ?
C4B C5B 1.521(5) . ?
C5B C6B 1.563(6) . ?
C6B C7B 1.540(5) . ?
C7B C11B 1.373(5) . ?
C7B C8B 1.385(6) . ?
C8B C9B 1.376(7) . ?
C8B H8BA 0.9300 . ?
C9B C10B 1.397(7) . ?
C9B H9BA 0.9300 . ?
C10B H10B 0.9300 . ?
C11B C12B 1.468(5) . ?

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
O11 Co O12 76.43(9) . . ?
O11 Co N1A 92.14(12) . . ?
O12 Co N1A 92.10(12) . . ?
O11 Co N1B 91.08(13) . . ?
O12 Co N1B 92.26(12) . . ?
N1A Co N1B 175.10(11) . . ?
O11 Co N2A 171.24(13) . . ?
O12 Co N2A 95.83(13) . . ?
N1A Co N2A 83.97(14) . . ?
N1B Co N2A 93.35(14) . . ?
O11 Co N2B 93.63(15) . . ?
O12 Co N2B 169.46(14) . . ?
N1A Co N2B 91.77(14) . . ?
N1B Co N2B 84.33(14) . . ?
N2A Co N2B 94.33(12) . . ?
O11 Co P 38.29(10) . . ?
O12 Co P 38.19(9) . . ?
N1A Co P 91.06(8) . . ?
N1B Co P 93.76(8) . . ?
N2A Co P 133.67(10) . . ?
N2B Co P 131.92(12) . . ?
O14 P O13 113.23(18) . . ?
O14 P O12 110.24(18) . . ?
O13 P O12 110.4(2) . . ?
O14 P O11 111.69(18) . . ?
O13 P O11 112.9(2) . . ?
O12 P O11 97.21(12) . . ?
O14 P Co 125.11(14) . . ?
O13 P Co 121.62(13) . . ?
O12 P Co 48.90(10) . . ?
O11 P Co 48.39(11) . . ?
P O11 Co 93.31(15) . . ?
P O12 Co 92.91(13) . . ?
H1W1 O1W H1W2 127.3 . . ?
H2W1 O2W H2W2 119.1 . . ?
C1A N1A C12A 119.2(3) . . ?
C1A N1A Co 126.3(3) . . ?
C12A N1A Co 114.4(2) . . ?
C10A N2A C11A 116.9(3) . . ?
C10A N2A Co 129.7(3) . . ?
C11A N2A Co 113.4(3) . . ?
C13A N3A C5A 114.4(4) . . ?
C13A N3A H3AB 122.8 . . ?
C5A N3A H3AB 122.8 . . ?
C13A N4A C6A 113.3(3) . . ?
C13A N4A H4AA 123.3 . . ?
C6A N4A H4AA 123.3 . . ?
C14A N5A C5A 111.7(3) . . ?
C14A N5A H5AA 124.1 . . ?
C5A N5A H5AA 124.1 . . ?
C14A N6A C6A 114.4(4) . . ?
C14A N6A H6AA 122.8 . . ?
C6A N6A H6AA 122.8 . . ?
C1B N1B C12B 119.0(3) . . ?
C1B N1B Co 127.7(3) . . ?
C12B N1B Co 113.2(2) . . ?
C10B N2B C11B 119.5(3) . . ?
C10B N2B Co 127.8(3) . . ?
C11B N2B Co 112.4(3) . . ?
C13B N3B C5B 114.2(4) . . ?
C13B N3B H3BB 122.9 . . ?
C5B N3B H3BB 122.9 . . ?
C13B N4B C6B 110.8(4) . . ?
C13B N4B H4BA 124.6 . . ?
C6B N4B H4BA 124.6 . . ?
C14B N5B C5B 113.0(4) . . ?
C14B N5B H5BA 123.5 . . ?
C5B N5B H5BA 123.5 . . ?
C14B N6B C6B 111.7(4) . . ?
C14B N6B H6BA 124.1 . . ?
C6B N6B H6BA 124.1 . . ?
N1A C1A C2A 120.3(3) . . ?
N1A C1A H1AA 119.9 . . ?
C2A C1A H1AA 119.9 . . ?
C3A C2A C1A 119.5(4) . . ?
C3A C2A H2AA 120.2 . . ?
C1A C2A H2AA 120.2 . . ?
C2A C3A C4A 119.5(4) . . ?
C2A C3A H3AA 120.3 . . ?
C4A C3A H3AA 120.3 . . ?
C12A C4A C3A 118.6(3) . . ?
C12A C4A C5A 120.0(3) . . ?
C3A C4A C5A 121.4(3) . . ?
N3A C5A N5A 113.1(3) . . ?
N3A C5A C4A 111.2(3) . . ?
N5A C5A C4A 111.3(3) . . ?
N3A C5A C6A 103.7(3) . . ?
N5A C5A C6A 101.8(3) . . ?
C4A C5A C6A 115.3(3) . . ?
N6A C6A C7A 111.4(3) . . ?
N6A C6A N4A 111.6(3) . . ?
C7A C6A N4A 111.7(3) . . ?
N6A C6A C5A 102.9(3) . . ?
C7A C6A C5A 118.3(3) . . ?
N4A C6A C5A 100.2(3) . . ?
C11A C7A C8A 118.0(4) . . ?
C11A C7A C6A 119.9(3) . . ?
C8A C7A C6A 122.0(4) . . ?
C7A C8A C9A 119.7(4) . . ?
C7A C8A H8AA 120.1 . . ?
C9A C8A H8AA 120.1 . . ?
C10A C9A C8A 118.3(4) . . ?
C10A C9A H9AA 120.8 . . ?
C8A C9A H9AA 120.8 . . ?
N2A C10A C9A 123.7(4) . . ?
N2A C10A H10A 118.2 . . ?
C9A C10A H10A 118.2 . . ?
N2A C11A C7A 123.3(3) . . ?
N2A C11A C12A 114.6(3) . . ?
C7A C11A C12A 122.1(3) . . ?
C4A C12A N1A 122.9(3) . . ?
C4A C12A C11A 123.5(3) . . ?
N1A C12A C11A 113.7(3) . . ?
O1B C13A N4A 127.2(4) . . ?
O1B C13A N3A 125.9(5) . . ?
N4A C13A N3A 106.9(4) . . ?
O2B C14A N6A 127.7(5) . . ?
O2B C14A N5A 124.1(5) . . ?
N6A C14A N5A 108.1(4) . . ?
N1B C1B C2B 121.8(3) . . ?
N1B C1B H1BA 119.1 . . ?
C2B C1B H1BA 119.1 . . ?
C1B C2B C3B 119.2(4) . . ?
C1B C2B H2BA 120.4 . . ?
C3B C2B H2BA 120.4 . . ?
C2B C3B C4B 118.9(4) . . ?
C2B C3B H3BA 120.5 . . ?
C4B C3B H3BA 120.5 . . ?
C12B C4B C3B 118.1(3) . . ?
C12B C4B C5B 120.4(3) . . ?
C3B C4B C5B 121.4(3) . . ?
N3B C5B N5B 114.7(4) . . ?
N3B C5B C4B 111.8(4) . . ?
N5B C5B C4B 111.8(3) . . ?
N3B C5B C6B 100.7(3) . . ?
N5B C5B C6B 100.6(3) . . ?
C4B C5B C6B 116.5(3) . . ?
N4B C6B N6B 114.2(3) . . ?
N4B C6B C7B 110.4(4) . . ?
N6B C6B C7B 110.1(4) . . ?
N4B C6B C5B 103.6(4) . . ?
N6B C6B C5B 102.2(3) . . ?
C7B C6B C5B 116.2(3) . . ?
C11B C7B C8B 118.7(4) . . ?
C11B C7B C6B 119.7(3) . . ?
C8B C7B C6B 121.6(4) . . ?
C9B C8B C7B 118.5(4) . . ?
C9B C8B H8BA 120.7 . . ?
C7B C8B H8BA 120.7 . . ?
C8B C9B C10B 120.2(5) . . ?
C8B C9B H9BA 119.9 . . ?
C10B C9B H9BA 119.9 . . ?
N2B C10B C9B 120.7(4) . . ?
N2B C10B H10B 119.7 . . ?
C9B C10B H10B 119.7 . . ?
N2B C11B C7B 122.4(3) . . ?
N2B C11B C12B 114.7(3) . . ?
C7B C11B C12B 122.9(3) . . ?
N1B C12B C4B 122.8(3) . . ?
N1B C12B C11B 114.9(3) . . ?
C4B C12B C11B 122.2(3) . . ?
O1A C13B N4B 125.7(5) . . ?
O1A C13B N3B 126.4(5) . . ?
N4B C13B N3B 107.9(5) . . ?
O2A C14B N6B 124.3(4) . . ?
O2A C14B N5B 125.8(5) . . ?
N6B C14B N5B 109.9(4) . . ?

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
O11 Co P O14 -88.8(2) . . . . ?
O12 Co P O14 87.0(2) . . . . ?
N1A Co P O14 179.0(2) . . . . ?
N1B Co P O14 -1.9(2) . . . . ?
N2A Co P O14 96.4(2) . . . . ?
N2B Co P O14 -87.6(2) . . . . ?
O11 Co P O13 93.8(3) . . . . ?
O12 Co P O13 -90.4(3) . . . . ?
N1A Co P O13 1.6(2) . . . . ?
N1B Co P O13 -179.3(2) . . . . ?
N2A Co P O13 -81.0(3) . . . . ?
N2B Co P O13 95.0(3) . . . . ?
O11 Co P O12 -175.85(18) . . . . ?
N1A Co P O12 92.04(17) . . . . ?
N1B Co P O12 -88.87(18) . . . . ?
N2A Co P O12 9.4(2) . . . . ?
N2B Co P O12 -174.6(2) . . . . ?
O12 Co P O11 175.85(18) . . . . ?
N1A Co P O11 -92.11(18) . . . . ?
N1B Co P O11 86.97(18) . . . . ?
N2A Co P O11 -174.8(2) . . . . ?
N2B Co P O11 1.2(2) . . . . ?
O14 P O11 Co 118.34(17) . . . . ?
O13 P O11 Co -112.67(19) . . . . ?
O12 P O11 Co 3.15(14) . . . . ?
O12 Co O11 P -2.64(11) . . . . ?
N1A Co O11 P 89.00(15) . . . . ?
N1B Co O11 P -94.70(15) . . . . ?
N2A Co O11 P 25.6(10) . . . . ?
N2B Co O11 P -179.09(16) . . . . ?
O14 P O12 Co -119.47(17) . . . . ?
O13 P O12 Co 114.67(18) . . . . ?
O11 P O12 Co -3.13(13) . . . . ?
O11 Co O12 P 2.65(11) . . . . ?
N1A Co O12 P -89.05(15) . . . . ?
N1B Co O12 P 93.21(15) . . . . ?
N2A Co O12 P -173.19(15) . . . . ?
N2B Co O12 P 22.4(9) . . . . ?
O11 Co N1A C1A 8.9(3) . . . . ?
O12 Co N1A C1A 85.4(3) . . . . ?
N1B Co N1A C1A -122.0(17) . . . . ?
N2A Co N1A C1A -179.0(3) . . . . ?
N2B Co N1A C1A -84.8(3) . . . . ?
P Co N1A C1A 47.2(3) . . . . ?
O11 Co N1A C12A -173.5(3) . . . . ?
O12 Co N1A C12A -97.0(2) . . . . ?
N1B Co N1A C12A 55.6(18) . . . . ?
N2A Co N1A C12A -1.4(2) . . . . ?
N2B Co N1A C12A 92.8(3) . . . . ?
P Co N1A C12A -135.2(2) . . . . ?
O11 Co N2A C10A -116.5(9) . . . . ?
O12 Co N2A C10A -88.9(4) . . . . ?
N1A Co N2A C10A 179.6(4) . . . . ?
N1B Co N2A C10A 3.7(4) . . . . ?
N2B Co N2A C10A 88.2(4) . . . . ?
P Co N2A C10A -94.8(4) . . . . ?
O11 Co N2A C11A 65.5(10) . . . . ?
O12 Co N2A C11A 93.0(3) . . . . ?
N1A Co N2A C11A 1.5(3) . . . . ?
N1B Co N2A C11A -174.4(3) . . . . ?
N2B Co N2A C11A -89.8(3) . . . . ?
P Co N2A C11A 87.2(3) . . . . ?
O11 Co N1B C1B 88.2(3) . . . . ?
O12 Co N1B C1B 11.7(3) . . . . ?
N1A Co N1B C1B -140.9(16) . . . . ?
N2A Co N1B C1B -84.3(3) . . . . ?
N2B Co N1B C1B -178.3(4) . . . . ?
P Co N1B C1B 49.9(3) . . . . ?
O11 Co N1B C12B -89.8(3) . . . . ?
O12 Co N1B C12B -166.3(2) . . . . ?
N1A Co N1B C12B 41.1(18) . . . . ?
N2A Co N1B C12B 97.7(3) . . . . ?
N2B Co N1B C12B 3.7(3) . . . . ?
P Co N1B C12B -128.1(2) . . . . ?
O11 Co N2B C10B -88.1(4) . . . . ?
O12 Co N2B C10B -107.3(8) . . . . ?
N1A Co N2B C10B 4.2(4) . . . . ?
N1B Co N2B C10B -178.8(4) . . . . ?
N2A Co N2B C10B 88.2(4) . . . . ?
P Co N2B C10B -88.8(4) . . . . ?
O11 Co N2B C11B 85.2(3) . . . . ?
O12 Co N2B C11B 66.0(9) . . . . ?
N1A Co N2B C11B 177.5(3) . . . . ?
N1B Co N2B C11B -5.5(3) . . . . ?
N2A Co N2B C11B -98.5(3) . . . . ?
P Co N2B C11B 84.4(3) . . . . ?
C12A N1A C1A C2A -1.0(5) . . . . ?
Co N1A C1A C2A 176.5(3) . . . . ?
N1A C1A C2A C3A 1.8(6) . . . . ?
C1A C2A C3A C4A -0.3(6) . . . . ?
C2A C3A C4A C12A -2.0(6) . . . . ?
C2A C3A C4A C5A 177.5(4) . . . . ?
C13A N3A C5A N5A 97.6(4) . . . . ?
C13A N3A C5A C4A -136.4(4) . . . . ?
C13A N3A C5A C6A -11.9(4) . . . . ?
C14A N5A C5A N3A -121.3(4) . . . . ?
C14A N5A C5A C4A 112.7(4) . . . . ?
C14A N5A C5A C6A -10.7(4) . . . . ?
C12A C4A C5A N3A 108.4(4) . . . . ?
C3A C4A C5A N3A -71.1(4) . . . . ?
C12A C4A C5A N5A -124.5(4) . . . . ?
C3A C4A C5A N5A 56.0(5) . . . . ?
C12A C4A C5A C6A -9.2(5) . . . . ?
C3A C4A C5A C6A 171.2(3) . . . . ?
C14A N6A C6A C7A -132.4(4) . . . . ?
C14A N6A C6A N4A 102.0(4) . . . . ?
C14A N6A C6A C5A -4.7(5) . . . . ?
C13A N4A C6A N6A -116.5(4) . . . . ?
C13A N4A C6A C7A 118.0(4) . . . . ?
C13A N4A C6A C5A -8.1(4) . . . . ?
N3A C5A C6A N6A 126.4(3) . . . . ?
N5A C5A C6A N6A 8.8(4) . . . . ?
C4A C5A C6A N6A -111.8(3) . . . . ?
N3A C5A C6A C7A -110.3(4) . . . . ?
N5A C5A C6A C7A 132.1(3) . . . . ?
C4A C5A C6A C7A 11.5(4) . . . . ?
N3A C5A C6A N4A 11.2(4) . . . . ?
N5A C5A C6A N4A -106.4(3) . . . . ?
C4A C5A C6A N4A 133.1(3) . . . . ?
N6A C6A C7A C11A 111.0(4) . . . . ?
N4A C6A C7A C11A -123.4(4) . . . . ?
C5A C6A C7A C11A -7.9(5) . . . . ?
N6A C6A C7A C8A -67.3(4) . . . . ?
N4A C6A C7A C8A 58.2(5) . . . . ?
C5A C6A C7A C8A 173.7(3) . . . . ?
C11A C7A C8A C9A 0.4(6) . . . . ?
C6A C7A C8A C9A 178.8(4) . . . . ?
C7A C8A C9A C10A -1.6(6) . . . . ?
C11A N2A C10A C9A -0.9(6) . . . . ?
Co N2A C10A C9A -178.9(3) . . . . ?
C8A C9A C10A N2A 1.9(7) . . . . ?
C10A N2A C11A C7A -0.4(5) . . . . ?
Co N2A C11A C7A 177.9(3) . . . . ?
C10A N2A C11A C12A -179.7(3) . . . . ?
Co N2A C11A C12A -1.4(4) . . . . ?
C8A C7A C11A N2A 0.6(5) . . . . ?
C6A C7A C11A N2A -177.8(3) . . . . ?
C8A C7A C11A C12A 179.9(3) . . . . ?
C6A C7A C11A C12A 1.5(5) . . . . ?
C3A C4A C12A N1A 2.9(5) . . . . ?
C5A C4A C12A N1A -176.6(3) . . . . ?
C3A C4A C12A C11A -177.3(3) . . . . ?
C5A C4A C12A C11A 3.2(5) . . . . ?
C1A N1A C12A C4A -1.4(5) . . . . ?
Co N1A C12A C4A -179.2(3) . . . . ?
C1A N1A C12A C11A 178.8(3) . . . . ?
Co N1A C12A C11A 1.0(4) . . . . ?
N2A C11A C12A C4A -179.5(3) . . . . ?
C7A C11A C12A C4A 1.2(5) . . . . ?
N2A C11A C12A N1A 0.3(4) . . . . ?
C7A C11A C12A N1A -179.0(3) . . . . ?
C6A N4A C13A O1B -176.2(4) . . . . ?
C6A N4A C13A N3A 1.6(5) . . . . ?
C5A N3A C13A O1B -175.1(4) . . . . ?
C5A N3A C13A N4A 7.1(5) . . . . ?
C6A N6A C14A O2B -177.7(5) . . . . ?
C6A N6A C14A N5A -1.9(5) . . . . ?
C5A N5A C14A O2B -175.6(4) . . . . ?
C5A N5A C14A N6A 8.4(5) . . . . ?
C12B N1B C1B C2B -3.6(6) . . . . ?
Co N1B C1B C2B 178.4(3) . . . . ?
N1B C1B C2B C3B 1.9(7) . . . . ?
C1B C2B C3B C4B 0.7(7) . . . . ?
C2B C3B C4B C12B -1.5(6) . . . . ?
C2B C3B C4B C5B -178.0(4) . . . . ?
C13B N3B C5B N5B 120.9(4) . . . . ?
C13B N3B C5B C4B -110.5(4) . . . . ?
C13B N3B C5B C6B 13.9(5) . . . . ?
C14B N5B C5B N3B -94.6(4) . . . . ?
C14B N5B C5B C4B 136.7(4) . . . . ?
C14B N5B C5B C6B 12.4(5) . . . . ?
C12B C4B C5B N3B 127.4(4) . . . . ?
C3B C4B C5B N3B -56.1(5) . . . . ?
C12B C4B C5B N5B -102.4(4) . . . . ?
C3B C4B C5B N5B 74.0(5) . . . . ?
C12B C4B C5B C6B 12.4(6) . . . . ?
C3B C4B C5B C6B -171.1(4) . . . . ?
C13B N4B C6B N6B -95.4(5) . . . . ?
C13B N4B C6B C7B 139.9(4) . . . . ?
C13B N4B C6B C5B 14.9(5) . . . . ?
C14B N6B C6B N4B 126.2(4) . . . . ?
C14B N6B C6B C7B -109.0(4) . . . . ?
C14B N6B C6B C5B 15.0(5) . . . . ?
N3B C5B C6B N4B -16.4(4) . . . . ?
N5B C5B C6B N4B -134.3(3) . . . . ?
C4B C5B C6B N4B 104.7(4) . . . . ?
N3B C5B C6B N6B 102.6(4) . . . . ?
N5B C5B C6B N6B -15.3(4) . . . . ?
C4B C5B C6B N6B -136.3(4) . . . . ?
N3B C5B C6B C7B -137.6(4) . . . . ?
N5B C5B C6B C7B 104.5(4) . . . . ?
C4B C5B C6B C7B -16.4(6) . . . . ?
N4B C6B C7B C11B -107.3(4) . . . . ?
N6B C6B C7B C11B 125.6(4) . . . . ?
C5B C6B C7B C11B 10.1(6) . . . . ?
N4B C6B C7B C8B 72.0(6) . . . . ?
N6B C6B C7B C8B -55.0(6) . . . . ?
C5B C6B C7B C8B -170.5(5) . . . . ?
C11B C7B C8B C9B -0.9(9) . . . . ?
C6B C7B C8B C9B 179.7(6) . . . . ?
C7B C8B C9B C10B -1.1(11) . . . . ?
C11B N2B C10B C9B -2.7(8) . . . . ?
Co N2B C10B C9B 170.2(5) . . . . ?
C8B C9B C10B N2B 3.0(11) . . . . ?
C10B N2B C11B C7B 0.6(6) . . . . ?
Co N2B C11B C7B -173.3(3) . . . . ?
C10B N2B C11B C12B -179.9(4) . . . . ?
Co N2B C11B C12B 6.2(4) . . . . ?
C8B C7B C11B N2B 1.2(7) . . . . ?
C6B C7B C11B N2B -179.4(4) . . . . ?
C8B C7B C11B C12B -178.3(5) . . . . ?
C6B C7B C11B C12B 1.1(6) . . . . ?
C1B N1B C12B C4B 2.9(5) . . . . ?
Co N1B C12B C4B -178.9(3) . . . . ?
C1B N1B C12B C11B -179.5(3) . . . . ?
Co N1B C12B C11B -1.3(4) . . . . ?
C3B C4B C12B N1B -0.3(6) . . . . ?
C5B C4B C12B N1B 176.3(3) . . . . ?
C3B C4B C12B C11B -177.8(4) . . . . ?
C5B C4B C12B C11B -1.2(6) . . . . ?
N2B C11B C12B N1B -3.4(5) . . . . ?
C7B C11B C12B N1B 176.2(4) . . . . ?
N2B C11B C12B C4B 174.3(4) . . . . ?
C7B C11B C12B C4B -6.2(6) . . . . ?
C6B N4B C13B O1A 172.1(5) . . . . ?
C6B N4B C13B N3B -6.8(6) . . . . ?
C5B N3B C13B O1A 175.6(5) . . . . ?
C5B N3B C13B N4B -5.4(6) . . . . ?
C6B N6B C14B O2A 171.3(5) . . . . ?
C6B N6B C14B N5B -8.0(6) . . . . ?
C5B N5B C14B O2A 177.0(5) . . . . ?
C5B N5B C14B N6B -3.7(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W1 O14 0.88 1.92 2.781(5) 165.6 .
O1W H1W2 O1A 1.05 1.95 2.934(6) 154.3 2_765
O2W H2W1 O14 0.80 1.96 2.681(4) 149.6 .
O2W H2W2 O2A 0.83 2.05 2.812(5) 153.9 1_565
N3A H3AB O1W 0.86 2.17 2.982(5) 156.5 4_465
N4A H4AA O2W 0.86 2.36 2.962(5) 127.7 3_645
N5A H5AA O2W 0.86 1.99 2.797(5) 155.7 4_465
N4B H4BA O13 0.86 2.35 3.077(6) 142.0 3_644
N5B H5BA O2B 0.86 1.99 2.839(5) 167.2 4
N6B H6BA O12 0.86 2.02 2.854(4) 162.7 3_644
C3A H3AA O2W 0.93 2.65 3.376(5) 135.1 4_465
C8B H8BA O12 0.93 2.53 3.377(5) 151.6 3_644

_diffrn_measured_fraction_theta_max 0.928
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.075


