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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sg0412

# =======================================================================

_audit_creation_method           'SHELXL-97, manual editing plus enCIFer'
_audit_creation_date             '31 january 2013'

# =======================================================================

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C12 H30 Co N8), 3(O4 S), 10(H2 O)'
_chemical_formula_sum            'C24 H80 Co2 N16 O22 S3'
_chemical_formula_weight         1159.08

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'
S S 0.1246 0.1234 '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   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-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                   13.7348(10)
_cell_length_b                   11.2507(7)
_cell_length_c                   34.837(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.443(4)
_cell_angle_gamma                90.00
_cell_volume                     5381.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4832
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      28.94

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2456
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8099
_exptl_absorpt_correction_T_max  0.9229
_exptl_absorpt_process_details   
;
 SADABS (Sheldrick, 1997)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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 X8 Kappa CCD APEX II'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24177
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         3.67
_diffrn_reflns_theta_max         26.37
_reflns_number_total             5462
_reflns_number_gt                4533
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_cell_refinement       'APEX2 '
_computing_data_reduction        'SAINT+ (Bruker, 1997-2005)'
_computing_structure_solution    'SHELXTL (Bruker 2001)'
_computing_structure_refinement  'SHELXTL '
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_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. 
;

_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)+(0.0423P)²+20.7938P] where P=(Fo²+2Fc²)/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         5462
_refine_ls_number_parameters     351
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          0.1116
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.054
_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 0.40797(3) 0.70672(3) 0.113740(11) 0.01208(12) Uani 1 1 d . . .
S1 S 0.63738(5) 1.00352(6) 0.04906(2) 0.01617(17) Uani 1 1 d . . .
S2 S 0.0000 0.17921(12) 0.2500 0.0318(3) Uani 1 2 d S . .
N1 N 0.3713(2) 0.8326(2) 0.07607(7) 0.0183(5) Uani 1 1 d D . .
H1 H 0.4227(19) 0.870(3) 0.0689(10) 0.028 Uiso 1 1 d D . .
N2 N 0.40249(19) 0.5958(2) 0.06914(7) 0.0183(5) Uani 1 1 d D . .
H2 H 0.3461(17) 0.561(3) 0.0706(10) 0.027 Uiso 1 1 d D . .
N3 N 0.54903(19) 0.7308(2) 0.10725(7) 0.0190(6) Uani 1 1 d D . .
H3 H 0.559(3) 0.777(3) 0.0881(8) 0.029 Uiso 1 1 d D . .
N4 N 0.55089(19) 0.5128(2) 0.10026(7) 0.0179(5) Uani 1 1 d . . .
N5 N 0.4359(2) 0.5737(2) 0.14950(7) 0.0197(6) Uani 1 1 d D . .
H5 H 0.454(3) 0.598(3) 0.1716(7) 0.030 Uiso 1 1 d D . .
N6 N 0.2685(2) 0.6809(2) 0.12534(8) 0.0202(6) Uani 1 1 d D . .
H6 H 0.240(3) 0.639(3) 0.1075(8) 0.030 Uiso 1 1 d D . .
N7 N 0.4182(2) 0.8258(2) 0.15509(8) 0.0206(6) Uani 1 1 d D . .
H7 H 0.418(3) 0.785(3) 0.1759(7) 0.031 Uiso 1 1 d D . .
N8 N 0.26331(19) 0.8997(2) 0.12666(8) 0.0196(6) Uani 1 1 d . . .
O2 O 0.67400(16) 0.9847(2) 0.01025(6) 0.0243(5) Uani 1 1 d . . .
O1 O 0.71687(16) 0.9748(2) 0.07765(6) 0.0237(5) Uani 1 1 d . . .
O3 O 0.55420(16) 0.9243(2) 0.05526(6) 0.0230(5) Uani 1 1 d . . .
O4 O 0.60938(17) 1.1283(2) 0.05435(7) 0.0275(5) Uani 1 1 d . . .
C10 C 0.2666(2) 0.6114(3) 0.16208(9) 0.0207(7) Uani 1 1 d . . .
H10A H 0.2015 0.5760 0.1655 0.025 Uiso 1 1 calc R . .
H10B H 0.2818 0.6638 0.1843 0.025 Uiso 1 1 calc R . .
C4 C 0.6072(2) 0.6195(3) 0.09918(10) 0.0227(7) Uani 1 1 d . . .
H4A H 0.6360 0.6269 0.0735 0.027 Uiso 1 1 calc R . .
H4B H 0.6614 0.6135 0.1183 0.027 Uiso 1 1 calc R . .
C9 C 0.2069(2) 0.7923(3) 0.12694(10) 0.0259(7) Uani 1 1 d . . .
H9A H 0.1607 0.7928 0.1047 0.031 Uiso 1 1 calc R . .
H9B H 0.1683 0.7903 0.1505 0.031 Uiso 1 1 calc R . .
C3 C 0.4809(2) 0.5019(3) 0.06869(9) 0.0220(7) Uani 1 1 d . . .
H3A H 0.4500 0.4225 0.0698 0.026 Uiso 1 1 calc R . .
H3B H 0.5156 0.5074 0.0442 0.026 Uiso 1 1 calc R . .
C11 C 0.3425(2) 0.5153(3) 0.15918(9) 0.0203(7) Uani 1 1 d . . .
H11A H 0.3497 0.4723 0.1839 0.024 Uiso 1 1 calc R . .
H11B H 0.3232 0.4575 0.1389 0.024 Uiso 1 1 calc R . .
O6 O 0.0411(2) 0.1065(3) 0.21981(7) 0.0484(8) Uani 1 1 d . . .
C5 C 0.5871(2) 0.7974(3) 0.14182(9) 0.0202(7) Uani 1 1 d . . .
H5A H 0.6503 0.8352 0.1363 0.024 Uiso 1 1 calc R . .
H5B H 0.5966 0.7427 0.1638 0.024 Uiso 1 1 calc R . .
C8 C 0.3036(2) 0.9270(3) 0.08996(10) 0.0238(7) Uani 1 1 d . . .
H8A H 0.3394 1.0033 0.0919 0.029 Uiso 1 1 calc R . .
H8B H 0.2498 0.9374 0.0708 0.029 Uiso 1 1 calc R . .
C1 C 0.3329(2) 0.7713(3) 0.04069(9) 0.0189(7) Uani 1 1 d . . .
H1A H 0.3318 0.8265 0.0186 0.023 Uiso 1 1 calc R . .
H1B H 0.2659 0.7420 0.0446 0.023 Uiso 1 1 calc R . .
C6 C 0.5126(2) 0.8904(3) 0.15088(9) 0.0199(7) Uani 1 1 d . . .
H6A H 0.5309 0.9323 0.1750 0.024 Uiso 1 1 calc R . .
H6B H 0.5072 0.9494 0.1299 0.024 Uiso 1 1 calc R . .
C12 C 0.5118(3) 0.4862(3) 0.13689(9) 0.0244(7) Uani 1 1 d . . .
H12A H 0.5657 0.4847 0.1563 0.029 Uiso 1 1 calc R . .
H12B H 0.4825 0.4058 0.1359 0.029 Uiso 1 1 calc R . .
C2 C 0.4003(2) 0.6694(3) 0.03360(8) 0.0193(7) Uani 1 1 d . . .
H2A H 0.3764 0.6218 0.0114 0.023 Uiso 1 1 calc R . .
H2B H 0.4664 0.6990 0.0281 0.023 Uiso 1 1 calc R . .
O5 O -0.0759(3) 0.2539(3) 0.23258(9) 0.0622(10) Uani 1 1 d . . .
C7 C 0.3326(3) 0.9096(3) 0.15827(10) 0.0257(7) Uani 1 1 d . . .
H7A H 0.2991 0.8930 0.1825 0.031 Uiso 1 1 calc R . .
H7B H 0.3572 0.9923 0.1595 0.031 Uiso 1 1 calc R . .
O1W O 0.4193(2) 1.1830(2) 0.03449(8) 0.0352(6) Uani 1 1 d D . .
H1W H 0.391(3) 1.126(3) 0.0207(11) 0.053 Uiso 1 1 d D . .
H2W H 0.4813(15) 1.168(4) 0.0401(12) 0.053 Uiso 1 1 d D . .
O2W O 0.85898(19) 0.8949(2) -0.00452(8) 0.0361(6) Uani 1 1 d D . .
H3W H 0.7996(18) 0.917(4) 0.0019(12) 0.054 Uiso 1 1 d D . .
H4W H 0.879(3) 0.833(3) 0.0096(12) 0.054 Uiso 1 1 d D . .
O3W O 0.8075(2) 0.7624(2) 0.09240(8) 0.0378(6) Uani 1 1 d D . .
H5W H 0.769(3) 0.820(3) 0.0812(11) 0.057 Uiso 1 1 d D . .
H6W H 0.846(3) 0.736(4) 0.0735(10) 0.057 Uiso 1 1 d D . .
O4W O 0.3552(3) 1.2044(3) 0.16543(12) 0.0774(12) Uani 1 1 d D . .
H7W H 0.344(4) 1.235(6) 0.1420(9) 0.116 Uiso 1 1 d D . .
H8W H 0.307(4) 1.220(7) 0.1813(14) 0.116 Uiso 1 1 d D . .
O5W O 0.0376(3) 0.6947(4) 0.19486(13) 0.0864(13) Uani 1 1 d D . .
H9W H 0.048(5) 0.775(2) 0.199(2) 0.130 Uiso 1 1 d D . .
H10W H -0.026(2) 0.687(6) 0.189(2) 0.130 Uiso 1 1 d 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
Co1 N7 1.969(3) . ?
Co1 N3 1.975(3) . ?
Co1 N5 1.978(3) . ?
Co1 N1 1.987(3) . ?
Co1 N6 1.989(3) . ?
Co1 N2 1.993(3) . ?
S1 O4 1.468(2) . ?
S1 O3 1.469(2) . ?
S1 O2 1.470(2) . ?
S1 O1 1.495(2) . ?
S2 O6 1.457(3) . ?
S2 O6 1.457(3) 2 ?
S2 O5 1.459(3) 2 ?
S2 O5 1.459(3) . ?
N1 C1 1.497(4) . ?
N1 C8 1.500(4) . ?
N1 H1 0.864(18) . ?
N2 C2 1.489(4) . ?
N2 C3 1.508(4) . ?
N2 H2 0.872(18) . ?
N3 C5 1.501(4) . ?
N3 C4 1.515(4) . ?
N3 H3 0.858(18) . ?
N4 C12 1.428(4) . ?
N4 C4 1.430(4) . ?
N4 C3 1.448(4) . ?
N5 C11 1.488(4) . ?
N5 C12 1.508(4) . ?
N5 H5 0.846(18) . ?
N6 C10 1.501(4) . ?
N6 C9 1.513(4) . ?
N6 H6 0.867(18) . ?
N7 C6 1.496(4) . ?
N7 C7 1.514(4) . ?
N7 H7 0.859(18) . ?
N8 C9 1.436(4) . ?
N8 C8 1.439(4) . ?
N8 C7 1.442(4) . ?
C10 C11 1.507(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C5 C6 1.502(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C1 C2 1.498(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
O1W H1W 0.890(18) . ?
O1W H2W 0.887(18) . ?
O2W H3W 0.885(18) . ?
O2W H4W 0.894(18) . ?
O3W H5W 0.913(18) . ?
O3W H6W 0.904(18) . ?
O4W H7W 0.893(19) . ?
O4W H8W 0.889(19) . ?
O5W H9W 0.93(2) . ?
O5W H10W 0.90(2) . ?

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
N7 Co1 N3 86.45(11) . . ?
N7 Co1 N5 92.56(11) . . ?
N3 Co1 N5 90.03(11) . . ?
N7 Co1 N1 90.62(11) . . ?
N3 Co1 N1 93.40(11) . . ?
N5 Co1 N1 175.47(11) . . ?
N7 Co1 N6 90.13(11) . . ?
N3 Co1 N6 174.82(11) . . ?
N5 Co1 N6 86.24(11) . . ?
N1 Co1 N6 90.52(11) . . ?
N7 Co1 N2 175.40(11) . . ?
N3 Co1 N2 90.83(11) . . ?
N5 Co1 N2 91.16(11) . . ?
N1 Co1 N2 85.83(11) . . ?
N6 Co1 N2 92.82(11) . . ?
O4 S1 O3 110.77(14) . . ?
O4 S1 O2 110.46(14) . . ?
O3 S1 O2 109.47(13) . . ?
O4 S1 O1 108.22(14) . . ?
O3 S1 O1 109.17(13) . . ?
O2 S1 O1 108.70(13) . . ?
O6 S2 O6 111.7(3) . 2 ?
O6 S2 O5 109.72(18) . 2 ?
O6 S2 O5 107.99(17) 2 2 ?
O6 S2 O5 107.99(17) . . ?
O6 S2 O5 109.72(18) 2 . ?
O5 S2 O5 109.7(3) 2 . ?
C1 N1 C8 112.5(2) . . ?
C1 N1 Co1 107.07(18) . . ?
C8 N1 Co1 116.12(19) . . ?
C1 N1 H1 105(3) . . ?
C8 N1 H1 105(2) . . ?
Co1 N1 H1 110(3) . . ?
C2 N2 C3 112.3(2) . . ?
C2 N2 Co1 107.43(19) . . ?
C3 N2 Co1 115.70(19) . . ?
C2 N2 H2 108(2) . . ?
C3 N2 H2 109(2) . . ?
Co1 N2 H2 105(2) . . ?
C5 N3 C4 112.7(2) . . ?
C5 N3 Co1 107.42(19) . . ?
C4 N3 Co1 115.54(19) . . ?
C5 N3 H3 105(3) . . ?
C4 N3 H3 105(3) . . ?
Co1 N3 H3 110(3) . . ?
C12 N4 C4 114.5(3) . . ?
C12 N4 C3 113.8(3) . . ?
C4 N4 C3 113.6(3) . . ?
C11 N5 C12 112.6(2) . . ?
C11 N5 Co1 108.79(19) . . ?
C12 N5 Co1 115.81(19) . . ?
C11 N5 H5 100(3) . . ?
C12 N5 H5 106(3) . . ?
Co1 N5 H5 112(3) . . ?
C10 N6 C9 112.2(2) . . ?
C10 N6 Co1 106.67(19) . . ?
C9 N6 Co1 115.4(2) . . ?
C10 N6 H6 108(3) . . ?
C9 N6 H6 104(3) . . ?
Co1 N6 H6 111(3) . . ?
C6 N7 C7 112.4(2) . . ?
C6 N7 Co1 107.75(19) . . ?
C7 N7 Co1 115.9(2) . . ?
C6 N7 H7 112(3) . . ?
C7 N7 H7 105(3) . . ?
Co1 N7 H7 104(3) . . ?
C9 N8 C8 113.9(3) . . ?
C9 N8 C7 113.9(3) . . ?
C8 N8 C7 113.6(3) . . ?
N6 C10 C11 106.8(2) . . ?
N6 C10 H10A 110.4 . . ?
C11 C10 H10A 110.4 . . ?
N6 C10 H10B 110.4 . . ?
C11 C10 H10B 110.4 . . ?
H10A C10 H10B 108.6 . . ?
N4 C4 N3 113.7(2) . . ?
N4 C4 H4A 108.8 . . ?
N3 C4 H4A 108.8 . . ?
N4 C4 H4B 108.8 . . ?
N3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
N8 C9 N6 113.3(3) . . ?
N8 C9 H9A 108.9 . . ?
N6 C9 H9A 108.9 . . ?
N8 C9 H9B 108.9 . . ?
N6 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
N4 C3 N2 113.2(2) . . ?
N4 C3 H3A 108.9 . . ?
N2 C3 H3A 108.9 . . ?
N4 C3 H3B 108.9 . . ?
N2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.8 . . ?
N5 C11 C10 107.5(2) . . ?
N5 C11 H11A 110.2 . . ?
C10 C11 H11A 110.2 . . ?
N5 C11 H11B 110.2 . . ?
C10 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
N3 C5 C6 106.9(2) . . ?
N3 C5 H5A 110.3 . . ?
C6 C5 H5A 110.3 . . ?
N3 C5 H5B 110.3 . . ?
C6 C5 H5B 110.3 . . ?
H5A C5 H5B 108.6 . . ?
N8 C8 N1 113.0(2) . . ?
N8 C8 H8A 109.0 . . ?
N1 C8 H8A 109.0 . . ?
N8 C8 H8B 109.0 . . ?
N1 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N1 C1 C2 106.3(2) . . ?
N1 C1 H1A 110.5 . . ?
C2 C1 H1A 110.5 . . ?
N1 C1 H1B 110.5 . . ?
C2 C1 H1B 110.5 . . ?
H1A C1 H1B 108.7 . . ?
N7 C6 C5 106.2(2) . . ?
N7 C6 H6A 110.5 . . ?
C5 C6 H6A 110.5 . . ?
N7 C6 H6B 110.5 . . ?
C5 C6 H6B 110.5 . . ?
H6A C6 H6B 108.7 . . ?
N4 C12 N5 113.7(3) . . ?
N4 C12 H12A 108.8 . . ?
N5 C12 H12A 108.8 . . ?
N4 C12 H12B 108.8 . . ?
N5 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
N2 C2 C1 106.7(2) . . ?
N2 C2 H2A 110.4 . . ?
C1 C2 H2A 110.4 . . ?
N2 C2 H2B 110.4 . . ?
C1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
N8 C7 N7 113.3(3) . . ?
N8 C7 H7A 108.9 . . ?
N7 C7 H7A 108.9 . . ?
N8 C7 H7B 108.9 . . ?
N7 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
H1W O1W H2W 113(3) . . ?
H3W O2W H4W 110(3) . . ?
H5W O3W H6W 105(3) . . ?
H7W O4W H8W 112(3) . . ?
H9W O5W H10W 106(3) . . ?

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
N7 Co1 N1 C1 -166.6(2) . . . . ?
N3 Co1 N1 C1 107.0(2) . . . . ?
N6 Co1 N1 C1 -76.4(2) . . . . ?
N2 Co1 N1 C1 16.4(2) . . . . ?
N7 Co1 N1 C8 -39.9(2) . . . . ?
N3 Co1 N1 C8 -126.4(2) . . . . ?
N6 Co1 N1 C8 50.2(2) . . . . ?
N2 Co1 N1 C8 143.0(2) . . . . ?
N3 Co1 N2 C2 -79.3(2) . . . . ?
N5 Co1 N2 C2 -169.4(2) . . . . ?
N1 Co1 N2 C2 14.0(2) . . . . ?
N6 Co1 N2 C2 104.3(2) . . . . ?
N3 Co1 N2 C3 47.1(2) . . . . ?
N5 Co1 N2 C3 -43.0(2) . . . . ?
N1 Co1 N2 C3 140.4(2) . . . . ?
N6 Co1 N2 C3 -129.3(2) . . . . ?
N7 Co1 N3 C5 13.8(2) . . . . ?
N5 Co1 N3 C5 -78.8(2) . . . . ?
N1 Co1 N3 C5 104.2(2) . . . . ?
N2 Co1 N3 C5 -169.9(2) . . . . ?
N7 Co1 N3 C4 140.6(2) . . . . ?
N5 Co1 N3 C4 48.0(2) . . . . ?
N1 Co1 N3 C4 -129.0(2) . . . . ?
N2 Co1 N3 C4 -43.1(2) . . . . ?
N7 Co1 N5 C11 100.1(2) . . . . ?
N3 Co1 N5 C11 -173.4(2) . . . . ?
N6 Co1 N5 C11 10.2(2) . . . . ?
N2 Co1 N5 C11 -82.6(2) . . . . ?
N7 Co1 N5 C12 -131.9(2) . . . . ?
N3 Co1 N5 C12 -45.5(2) . . . . ?
N6 Co1 N5 C12 138.1(2) . . . . ?
N2 Co1 N5 C12 45.4(2) . . . . ?
N7 Co1 N6 C10 -73.8(2) . . . . ?
N5 Co1 N6 C10 18.79(19) . . . . ?
N1 Co1 N6 C10 -164.4(2) . . . . ?
N2 Co1 N6 C10 109.8(2) . . . . ?
N7 Co1 N6 C9 51.6(2) . . . . ?
N5 Co1 N6 C9 144.2(2) . . . . ?
N1 Co1 N6 C9 -39.0(2) . . . . ?
N2 Co1 N6 C9 -124.9(2) . . . . ?
N3 Co1 N7 C6 16.0(2) . . . . ?
N5 Co1 N7 C6 105.9(2) . . . . ?
N1 Co1 N7 C6 -77.4(2) . . . . ?
N6 Co1 N7 C6 -167.9(2) . . . . ?
N3 Co1 N7 C7 142.8(2) . . . . ?
N5 Co1 N7 C7 -127.3(2) . . . . ?
N1 Co1 N7 C7 49.5(2) . . . . ?
N6 Co1 N7 C7 -41.1(2) . . . . ?
C9 N6 C10 C11 -170.9(3) . . . . ?
Co1 N6 C10 C11 -43.7(3) . . . . ?
C12 N4 C4 N3 -63.6(3) . . . . ?
C3 N4 C4 N3 69.6(3) . . . . ?
C5 N3 C4 N4 119.9(3) . . . . ?
Co1 N3 C4 N4 -4.2(3) . . . . ?
C8 N8 C9 N6 73.1(3) . . . . ?
C7 N8 C9 N6 -59.4(4) . . . . ?
C10 N6 C9 N8 111.8(3) . . . . ?
Co1 N6 C9 N8 -10.6(3) . . . . ?
C12 N4 C3 N2 68.7(3) . . . . ?
C4 N4 C3 N2 -64.8(3) . . . . ?
C2 N2 C3 N4 120.7(3) . . . . ?
Co1 N2 C3 N4 -3.1(3) . . . . ?
C12 N5 C11 C10 -166.8(3) . . . . ?
Co1 N5 C11 C10 -37.1(3) . . . . ?
N6 C10 C11 N5 53.4(3) . . . . ?
C4 N3 C5 C6 -169.2(2) . . . . ?
Co1 N3 C5 C6 -40.8(3) . . . . ?
C9 N8 C8 N1 -60.5(4) . . . . ?
C7 N8 C8 N1 72.1(3) . . . . ?
C1 N1 C8 N8 114.1(3) . . . . ?
Co1 N1 C8 N8 -9.8(3) . . . . ?
C8 N1 C1 C2 -172.2(2) . . . . ?
Co1 N1 C1 C2 -43.4(3) . . . . ?
C7 N7 C6 C5 -171.2(3) . . . . ?
Co1 N7 C6 C5 -42.4(3) . . . . ?
N3 C5 C6 N7 54.8(3) . . . . ?
C4 N4 C12 N5 66.7(4) . . . . ?
C3 N4 C12 N5 -66.3(4) . . . . ?
C11 N5 C12 N4 125.1(3) . . . . ?
Co1 N5 C12 N4 -0.9(4) . . . . ?
C3 N2 C2 C1 -170.0(2) . . . . ?
Co1 N2 C2 C1 -41.7(3) . . . . ?
N1 C1 C2 N2 56.4(3) . . . . ?
C9 N8 C7 N7 71.6(3) . . . . ?
C8 N8 C7 N7 -61.0(4) . . . . ?
C6 N7 C7 N8 115.8(3) . . . . ?
Co1 N7 C7 N8 -8.7(4) . . . . ?

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 H1W O2 0.890(18) 1.856(18) 2.744(3) 176(4) 5_675
O1W H2W O4 0.887(18) 1.869(19) 2.754(4) 176(5) .
O2W H3W O2 0.885(18) 1.917(18) 2.794(3) 171(4) .
O2W H4W O1W 0.894(18) 1.968(19) 2.857(4) 172(4) 3_545
O3W H5W O1 0.913(18) 1.89(2) 2.737(3) 153(4) .
O3W H6W O1W 0.904(18) 1.813(19) 2.717(4) 178(4) 3_545
O4W H7W O3W 0.893(19) 1.82(3) 2.691(5) 166(7) 3_455
O5W H10W O4W 0.90(2) 1.81(3) 2.686(6) 163(7) 3_445
N1 H1 O3 0.864(18) 1.98(2) 2.827(3) 168(4) .
N2 H2 O1 0.872(18) 2.042(19) 2.912(3) 176(4) 3_445
N3 H3 O3 0.858(18) 2.01(2) 2.834(3) 159(4) .
N5 H5 O6 0.846(18) 2.04(2) 2.836(4) 157(4) 3
N6 H6 O1 0.867(18) 2.14(2) 2.930(4) 151(3) 3_445
N6 H6 O4 0.867(18) 2.55(3) 3.312(4) 148(3) 3_445
N7 H7 O5 0.859(18) 2.01(2) 2.817(4) 157(4) 3

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.473 0.031 0.250 342 96 ' '
2 0.463 -0.087 0.750 342 96 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.080

#============================================================================#
#      Luis Cunha-Silva @ DQB/FCUP & REQUIMTE  *  31/01/2013  *   END        #
#============================================================================#  
_database_code_depnum_ccdc_archive 'CCDC 981278'
