# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Prof Giovanni De Munno'
_publ_contact_author_email       DEMUNNO@UNICAL.IT

_publ_section_title              
;
Spin Canting in a Unprecedented Three-Dimensional
Pyrophosphate- and 2,2'-Bipyrimidine-Bridged Cobalt(II) Framework
;
loop_
_publ_author_name
'G. De Munno'
'Donatella Armentano'
'Robert Doyle'
'Miguel Julve'
'Francesc Lloret'
'Nadia Marino'
;
T.F.Mastropietro
;

# Attachment 'compound1.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 689770'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H36 Co2 N8 O19 P2'
_chemical_formula_weight         824.32

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   c2/c

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

_cell_length_a                   11.4271(10)
_cell_length_b                   16.4123(10)
_cell_length_c                   16.3599(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.629(3)
_cell_angle_gamma                90.00
_cell_volume                     3025.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7524
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      31.00

_exptl_crystal_description       prismatic
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1696
_exptl_absorpt_coefficient_mu    1.299
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_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  'X8APEXII 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            21657
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         31.25
_reflns_number_total             4771
_reflns_number_gt                3838
_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 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^)+(0.0707P)^2^+16.8195P] 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    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4771
_refine_ls_number_parameters     207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1560
_refine_ls_wR_factor_gt          0.1444
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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 0.92282(4) 0.36329(2) 0.58682(2) 0.02320(13) Uani 1 1 d . . .
P1 P 0.87882(6) 0.30336(5) 0.76441(4) 0.02056(16) Uani 1 1 d . . .
O1 O 0.8384(2) 0.35547(14) 0.68794(13) 0.0266(4) Uani 1 1 d . . .
O2 O 1.0000 0.25793(17) 0.7500 0.0217(5) Uani 1 2 d S . .
O3 O 0.9130(2) 0.35596(13) 0.84157(13) 0.0261(4) Uani 1 1 d . . .
O4 O 0.7973(2) 0.23511(14) 0.77759(16) 0.0322(5) Uani 1 1 d . . .
N1 N 0.9120(5) 0.4947(3) 0.5838(3) 0.0184(10) Uiso 0.612(7) 1 d P . .
N1A N 0.9450(7) 0.4912(4) 0.5938(4) 0.0137(13) Uiso 0.388(7) 1 d P . .
N2 N 0.9740(4) 0.6086(2) 0.5113(2) 0.0175(8) Uiso 0.612(7) 1 d P . .
N2A N 1.0190(6) 0.6049(4) 0.5269(4) 0.0155(12) Uiso 0.388(7) 1 d P . .
C1 C 0.8639(5) 0.5450(3) 0.6325(3) 0.0226(10) Uiso 0.612(7) 1 d P . .
C1A C 0.9181(8) 0.5393(5) 0.6549(5) 0.0232(16) Uiso 0.388(7) 1 d P . .
C2 C 0.8631(5) 0.6291(3) 0.6203(3) 0.0282(11) Uiso 0.612(7) 1 d P . .
C2A C 0.9448(8) 0.6223(6) 0.6560(6) 0.0315(19) Uiso 0.388(7) 1 d P . .
C3 C 0.9217(5) 0.6592(3) 0.5578(3) 0.0273(11) Uiso 0.612(7) 1 d P . .
C3A C 0.9923(7) 0.6537(5) 0.5888(5) 0.0269(17) Uiso 0.388(7) 1 d P . .
C4 C 0.9641(5) 0.5288(3) 0.5255(3) 0.0159(10) Uiso 0.612(7) 1 d P . .
C4A C 0.9970(8) 0.5261(5) 0.5337(5) 0.0144(16) Uiso 0.388(7) 1 d P . .
N3 N 0.7490(3) 0.35900(14) 0.50866(15) 0.0267(5) Uani 1 1 d . . .
N4 N 0.6019(2) 0.26504(15) 0.44592(15) 0.0246(5) Uani 1 1 d . . .
C5 C 0.6743(4) 0.42072(19) 0.4851(2) 0.0374(8) Uani 1 1 d . . .
H5 H 0.6992 0.4739 0.4977 0.045 Uiso 1 1 calc R . .
C6 C 0.5614(4) 0.4070(2) 0.4426(2) 0.0426(9) Uani 1 1 d . . .
H6 H 0.5095 0.4500 0.4269 0.051 Uiso 1 1 calc R . .
C7 C 0.5276(3) 0.3275(2) 0.4242(2) 0.0328(7) Uani 1 1 d . . .
H7 H 0.4515 0.3169 0.3961 0.039 Uiso 1 1 calc R . .
C8 C 0.7087(3) 0.28403(17) 0.48742(16) 0.0232(6) Uani 1 1 d . . .
O1W O 0.8763(3) 0.07889(15) 0.75199(18) 0.0405(6) Uani 1 1 d . . .
O2W O 0.8624(6) 0.7019(4) 0.8451(4) 0.0517(15) Uiso 0.50 1 d P . .
O3W O 0.7652(6) 0.7547(4) 0.5621(4) 0.0557(16) Uiso 0.50 1 d P . .
O4W O 0.9020(11) 0.9298(8) 0.8388(8) 0.079(3) Uiso 0.40 1 d P . .
O4WA O 0.8579(5) 0.9470(4) 0.8456(3) 0.0471(12) Uiso 0.60 1 d P . .
O5W O 0.7238(4) 0.9843(3) 0.6334(3) 0.0351(10) Uiso 0.50 1 d P . .
O5WA O 0.6720(4) 1.0243(3) 0.6623(3) 0.0341(10) Uiso 0.50 1 d P . .
O6W O 0.8788(6) 0.8952(4) 0.5634(4) 0.0554(15) Uiso 0.50 1 d P . .
O6WA O 0.7762(6) 0.8668(4) 0.5579(5) 0.0573(16) Uiso 0.50 1 d P . .
O7W O 1.0171(8) 0.8264(6) 0.8318(6) 0.048(2) Uiso 0.33 1 d P . .
O7WA O 0.9493(10) 0.7829(7) 0.7646(7) 0.065(3) Uiso 0.33 1 d P . .
O7WB O 0.9218(12) 0.8337(9) 0.8485(9) 0.081(4) Uiso 0.33 1 d P . .

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 0.0407(3) 0.01504(19) 0.01497(18) -0.00100(13) 0.00799(15) -0.00410(15)
P1 0.0230(3) 0.0191(3) 0.0222(3) 0.0032(2) 0.0114(3) 0.0013(3)
O1 0.0295(10) 0.0297(11) 0.0221(10) 0.0045(8) 0.0089(8) 0.0043(9)
O2 0.0226(13) 0.0191(13) 0.0260(13) 0.000 0.0119(11) 0.000
O3 0.0310(11) 0.0258(11) 0.0233(10) 0.0024(8) 0.0103(8) 0.0081(9)
O4 0.0269(11) 0.0247(11) 0.0493(14) 0.0050(10) 0.0189(10) -0.0009(9)
N3 0.0488(16) 0.0126(10) 0.0156(10) 0.0004(8) -0.0033(10) 0.0012(10)
N4 0.0383(14) 0.0171(11) 0.0181(10) -0.0002(9) 0.0036(10) 0.0031(10)
C5 0.066(2) 0.0140(13) 0.0270(15) -0.0021(11) -0.0088(15) 0.0065(14)
C6 0.065(3) 0.0227(16) 0.0341(17) -0.0058(13) -0.0109(17) 0.0150(16)
C7 0.0431(18) 0.0258(16) 0.0269(15) -0.0057(12) -0.0013(13) 0.0075(14)
C8 0.0414(16) 0.0148(12) 0.0136(11) 0.0009(9) 0.0049(10) 0.0009(11)
O1W 0.0506(15) 0.0218(11) 0.0520(16) 0.0005(11) 0.0164(13) -0.0029(11)

_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 O3 2.042(2) 2_756 ?
Co1 O1 2.053(2) . ?
Co1 N1A 2.115(6) . ?
Co1 N2A 2.142(6) 5_766 ?
Co1 N1 2.161(5) . ?
Co1 N3 2.176(3) . ?
Co1 N4 2.180(3) 7_656 ?
Co1 N2 2.194(4) 5_766 ?
P1 O4 1.495(2) . ?
P1 O1 1.522(2) . ?
P1 O3 1.525(2) . ?
P1 O2 1.6243(15) . ?
O2 P1 1.6243(15) 2_756 ?
O3 Co1 2.042(2) 2_756 ?
N1 C1 1.328(6) . ?
N1 C4 1.330(6) . ?
N1 C1A 1.365(9) . ?
N1 C4A 1.465(9) . ?
N1A C4 1.327(8) . ?
N1A C1A 1.349(10) . ?
N1A C4A 1.358(9) . ?
N1A C1 1.496(8) . ?
N2 N2A 0.538(6) . ?
N2 C3 1.333(6) . ?
N2 C4 1.338(6) . ?
N2 C4A 1.417(9) . ?
N2 C3A 1.453(9) . ?
N2 Co1 2.194(4) 5_766 ?
N2A C4A 1.326(9) . ?
N2A C3A 1.365(10) . ?
N2A C4 1.396(8) . ?
N2A C3 1.573(8) . ?
N2A Co1 2.142(6) 5_766 ?
C1 C1A 0.672(8) . ?
C1 C2 1.394(7) . ?
C1 C2A 1.581(10) . ?
C1A C2A 1.396(12) . ?
C1A C2 1.663(10) . ?
C2 C2A 1.021(10) . ?
C2 C3 1.404(7) . ?
C2 C3A 1.693(10) . ?
C2A C3A 1.403(12) . ?
C2A C3 1.696(10) . ?
C3 C3A 0.883(9) . ?
C4 C4A 1.445(7) 5_766 ?
C4 C4 1.579(10) 5_766 ?
C4A C4A 1.405(14) 5_766 ?
C4A C4 1.445(7) 5_766 ?
N3 C5 1.339(4) . ?
N3 C8 1.339(4) . ?
N4 C8 1.331(4) . ?
N4 C7 1.340(4) . ?
N4 Co1 2.180(3) 7_656 ?
C5 C6 1.379(6) . ?
C6 C7 1.381(5) . ?
C8 C8 1.475(6) 7_656 ?
O4W O4WA 0.605(12) . ?
O4W O7WB 1.598(19) . ?
O5W O5WA 1.049(7) . ?
O6W O6WA 1.251(9) . ?
O7W O7WB 1.172(16) . ?
O7W O7WA 1.426(15) . ?
O7WA O7WA 1.32(2) 2_756 ?
O7WA O7WB 1.680(18) . ?

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 Co1 O1 92.53(9) 2_756 . ?
O3 Co1 N1A 86.4(2) 2_756 . ?
O1 Co1 N1A 94.97(18) . . ?
O3 Co1 N2A 97.1(2) 2_756 5_766 ?
O1 Co1 N2A 166.06(19) . 5_766 ?
N1A Co1 N2A 75.7(2) . 5_766 ?
O3 Co1 N1 96.62(15) 2_756 . ?
O1 Co1 N1 92.75(13) . . ?
N1A Co1 N1 10.4(2) . . ?
N2A Co1 N1 76.2(2) 5_766 . ?
O3 Co1 N3 174.69(9) 2_756 . ?
O1 Co1 N3 88.05(10) . . ?
N1A Co1 N3 98.8(2) . . ?
N2A Co1 N3 83.3(2) 5_766 . ?
N1 Co1 N3 88.63(15) . . ?
O3 Co1 N4 98.80(9) 2_756 7_656 ?
O1 Co1 N4 94.50(9) . 7_656 ?
N1A Co1 N4 168.98(18) . 7_656 ?
N2A Co1 N4 93.93(17) 5_766 7_656 ?
N1 Co1 N4 162.63(15) . 7_656 ?
N3 Co1 N4 75.89(9) . 7_656 ?
O3 Co1 N2 82.97(14) 2_756 5_766 ?
O1 Co1 N2 170.02(13) . 5_766 ?
N1A Co1 N2 75.9(2) . 5_766 ?
N2A Co1 N2 14.20(16) 5_766 5_766 ?
N1 Co1 N2 79.00(16) . 5_766 ?
N3 Co1 N2 97.25(15) . 5_766 ?
N4 Co1 N2 94.98(12) 7_656 5_766 ?
O4 P1 O1 115.41(14) . . ?
O4 P1 O3 112.59(14) . . ?
O1 P1 O3 111.27(13) . . ?
O4 P1 O2 104.11(13) . . ?
O1 P1 O2 106.69(10) . . ?
O3 P1 O2 105.86(10) . . ?
P1 O1 Co1 125.36(13) . . ?
P1 O2 P1 125.35(19) 2_756 . ?
P1 O3 Co1 126.28(13) . 2_756 ?
C1 N1 C4 116.7(4) . . ?
C1 N1 C1A 28.8(3) . . ?
C4 N1 C1A 114.9(5) . . ?
C1 N1 C4A 119.9(5) . . ?
C4 N1 C4A 14.6(3) . . ?
C1A N1 C4A 110.2(5) . . ?
C1 N1 Co1 129.3(3) . . ?
C4 N1 Co1 113.9(3) . . ?
C1A N1 Co1 121.4(4) . . ?
C4A N1 Co1 108.8(4) . . ?
C4 N1A C1A 116.2(6) . . ?
C4 N1A C4A 16.2(4) . . ?
C1A N1A C4A 118.1(6) . . ?
C4 N1A C1 106.4(5) . . ?
C1A N1A C1 26.7(4) . . ?
C4A N1A C1 115.8(6) . . ?
C4 N1A Co1 116.8(4) . . ?
C1A N1A Co1 125.5(5) . . ?
C4A N1A Co1 116.2(5) . . ?
C1 N1A Co1 122.1(4) . . ?
N2A N2 C3 106.5(9) . . ?
N2A N2 C4 84.7(9) . . ?
C3 N2 C4 116.9(4) . . ?
N2A N2 C4A 69.4(9) . . ?
C3 N2 C4A 122.0(5) . . ?
C4 N2 C4A 15.5(3) . . ?
N2A N2 C3A 69.9(9) . . ?
C3 N2 C3A 36.7(4) . . ?
C4 N2 C3A 110.5(5) . . ?
C4A N2 C3A 105.5(5) . . ?
N2A N2 Co1 77.4(8) . 5_766 ?
C3 N2 Co1 129.3(3) . 5_766 ?
C4 N2 Co1 113.8(3) . 5_766 ?
C4A N2 Co1 106.9(4) . 5_766 ?
C3A N2 Co1 121.0(4) . 5_766 ?
N2 N2A C4A 88.3(10) . . ?
N2 N2A C3A 88.3(9) . . ?
C4A N2A C3A 116.2(6) . . ?
N2 N2A C4 72.7(9) . . ?
C4A N2A C4 15.8(4) . . ?
C3A N2A C4 112.4(6) . . ?
N2 N2A C3 54.3(8) . . ?
C4A N2A C3 111.8(6) . . ?
C3A N2A C3 34.1(4) . . ?
C4 N2A C3 99.9(5) . . ?
N2 N2A Co1 88.4(8) . 5_766 ?
C4A N2A Co1 113.7(5) . 5_766 ?
C3A N2A Co1 129.9(5) . 5_766 ?
C4 N2A Co1 114.1(4) . 5_766 ?
C3 N2A Co1 118.6(4) . 5_766 ?
C1A C1 N1 78.7(8) . . ?
C1A C1 C2 101.4(9) . . ?
N1 C1 C2 121.5(5) . . ?
C1A C1 N1A 64.4(8) . . ?
N1 C1 N1A 14.3(3) . . ?
C2 C1 N1A 120.9(5) . . ?
C1A C1 C2A 61.9(9) . . ?
N1 C1 C2A 111.1(5) . . ?
C2 C1 C2A 39.5(4) . . ?
N1A C1 C2A 101.4(5) . . ?
C1 C1A N1A 88.9(9) . . ?
C1 C1A N1 72.5(8) . . ?
N1A C1A N1 16.5(3) . . ?
C1 C1A C2A 93.0(10) . . ?
N1A C1A C2A 120.4(7) . . ?
N1 C1A C2A 121.0(7) . . ?
C1 C1A C2 55.3(8) . . ?
N1A C1A C2 112.8(6) . . ?
N1 C1A C2 102.9(6) . . ?
C2A C1A C2 37.8(5) . . ?
C2A C2 C1 80.1(7) . . ?
C2A C2 C3 87.3(7) . . ?
C1 C2 C3 117.4(5) . . ?
C2A C2 C1A 56.8(6) . . ?
C1 C2 C1A 23.3(3) . . ?
C3 C2 C1A 111.1(5) . . ?
C2A C2 C3A 55.9(6) . . ?
C1 C2 C3A 107.1(5) . . ?
C3 C2 C3A 31.4(3) . . ?
C1A C2 C3A 90.9(5) . . ?
C2 C2A C1A 85.5(8) . . ?
C2 C2A C3A 87.1(8) . . ?
C1A C2A C3A 117.4(8) . . ?
C2 C2A C1 60.4(6) . . ?
C1A C2A C1 25.1(4) . . ?
C3A C2A C1 113.0(7) . . ?
C2 C2A C3 55.7(5) . . ?
C1A C2A C3 109.7(7) . . ?
C3A C2A C3 31.3(4) . . ?
C1 C2A C3 93.7(5) . . ?
C3A C3 N2 79.1(7) . . ?
C3A C3 C2 92.7(7) . . ?
N2 C3 C2 120.7(5) . . ?
C3A C3 N2A 60.0(6) . . ?
N2 C3 N2A 19.2(2) . . ?
C2 C3 N2A 118.9(5) . . ?
C3A C3 C2A 55.7(7) . . ?
N2 C3 C2A 107.7(5) . . ?
C2 C3 C2A 37.0(4) . . ?
N2A C3 C2A 95.5(5) . . ?
C3 C3A N2A 86.0(8) . . ?
C3 C3A C2A 93.0(8) . . ?
N2A C3A C2A 122.0(8) . . ?
C3 C3A N2 64.3(6) . . ?
N2A C3A N2 21.7(3) . . ?
C2A C3A N2 118.6(7) . . ?
C3 C3A C2 55.9(6) . . ?
N2A C3A C2 113.6(6) . . ?
C2A C3A C2 37.1(5) . . ?
N2 C3A C2 98.0(5) . . ?
N1A C4 N1 16.9(3) . . ?
N1A C4 N2 129.2(5) . . ?
N1 C4 N2 126.7(5) . . ?
N1A C4 N2A 122.6(5) . . ?
N1 C4 N2A 128.2(5) . . ?
N2 C4 N2A 22.6(3) . . ?
N1A C4 C4A 112.7(5) . 5_766 ?
N1 C4 C4A 116.3(4) . 5_766 ?
N2 C4 C4A 116.7(4) . 5_766 ?
N2A C4 C4A 112.4(5) . 5_766 ?
N1A C4 C4 109.8(6) . 5_766 ?
N1 C4 C4 117.5(5) . 5_766 ?
N2 C4 C4 115.4(5) . 5_766 ?
N2A C4 C4 105.8(5) . 5_766 ?
C4A C4 C4 13.5(4) 5_766 5_766 ?
N2A C4A N1A 125.7(7) . . ?
N2A C4A C4A 119.6(8) . 5_766 ?
N1A C4A C4A 113.3(8) . 5_766 ?
N2A C4A N2 22.3(3) . . ?
N1A C4A N2 120.4(6) . . ?
C4A C4A N2 114.3(8) 5_766 . ?
N2A C4A C4 117.9(5) . 5_766 ?
N1A C4A C4 116.3(5) . 5_766 ?
C4A C4A C4 15.2(4) 5_766 5_766 ?
N2 C4A C4 119.2(5) . 5_766 ?
N2A C4A N1 122.8(6) . . ?
N1A C4A N1 15.3(3) . . ?
C4A C4A N1 110.4(8) 5_766 . ?
N2 C4A N1 111.6(6) . . ?
C4 C4A N1 117.6(5) 5_766 . ?
C5 N3 C8 116.5(3) . . ?
C5 N3 Co1 128.3(2) . . ?
C8 N3 Co1 115.0(2) . . ?
C8 N4 C7 116.3(3) . . ?
C8 N4 Co1 114.95(19) . 7_656 ?
C7 N4 Co1 128.5(2) . 7_656 ?
N3 C5 C6 121.3(3) . . ?
C5 C6 C7 117.9(3) . . ?
N4 C7 C6 121.6(3) . . ?
N4 C8 N3 126.4(3) . . ?
N4 C8 C8 117.0(3) . 7_656 ?
N3 C8 C8 116.6(3) . 7_656 ?
O4WA O4W O7WB 123.5(18) . . ?
O7WB O7W O7WA 79.9(10) . . ?
O7WA O7WA O7W 83.3(10) 2_756 . ?
O7WA O7WA O7WB 126.1(12) 2_756 . ?
O7W O7WA O7WB 43.4(7) . . ?
O7W O7WB O4W 101.4(12) . . ?
O7W O7WB O7WA 56.7(9) . . ?
O4W O7WB O7WA 116.8(10) . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        31.25
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.118