# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013


#######################################################################
#
#                 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_sch103
_database_code_depnum_ccdc_archive 'CCDC 834663'
#TrackingRef '13525_web_deposit_cif_file_0_RobertPodgajny_1345915616.archive-WCo22bpdo.cif'


_audit_creation_date             2011-07-11T19:44:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_name_common            'Compound X'
_chemical_formula_moiety         'C40 H30 Mn3 N20 O10 W3'
_chemical_formula_sum            'C28 H28 Co1.50 N12 O10 W'
_chemical_formula_weight         964.87

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/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                   10.45700(10)
_cell_length_b                   19.0970(2)
_cell_length_c                   17.7070(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.2120(10)
_cell_angle_gamma                90
_cell_volume                     3535.25(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15637
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1898
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.03
0 1 0 0.04
0 0 1 0.18
0 0 -1 0.2
-1 0 0 0.1
1 0 0 0.1

_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.018
_exptl_absorpt_correction_T_min  0.2650
_exptl_absorpt_correction_T_max  0.6894
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      -0.0905815
_diffrn_orient_matrix_ub_12      -0.0152413
_diffrn_orient_matrix_ub_13      0.0065596
_diffrn_orient_matrix_ub_21      0.0140736
_diffrn_orient_matrix_ub_22      -0.0402932
_diffrn_orient_matrix_ub_23      -0.0349244
_diffrn_orient_matrix_ub_31      0.0273268
_diffrn_orient_matrix_ub_32      -0.0297697
_diffrn_orient_matrix_ub_33      0.0439117
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_number            29931
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             8100
_reflns_number_gt                6838
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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)+(0.0448P)²+1.8888P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8100
_refine_ls_number_parameters     475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.028
_refine_ls_wR_factor_ref         0.0751
_refine_ls_wR_factor_gt          0.0718
_refine_ls_goodness_of_fit_gt    69.706
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.111

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.849 6.8722 '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'

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
W1 W 0.207135(11) -0.019652(6) -0.273484(7) 0.02085(5) Uani 1 1 d . . .
Co2 Co -0.08959(4) 0.20460(2) -0.25833(3) 0.02706(11) Uani 1 1 d . . .
Co3 Co 0 0 0 0.02998(15) Uani 1 2 d S . .
C11 C 0.0736(3) -0.05393(18) -0.3603(2) 0.0314(8) Uani 1 1 d . . .
N11 N 0.0023(4) -0.0725(2) -0.4069(2) 0.0506(9) Uani 1 1 d . . .
C12 C 0.0492(3) 0.05370(17) -0.26830(19) 0.0266(7) Uani 1 1 d . . .
N12 N -0.0261(3) 0.09741(15) -0.26587(18) 0.0333(7) Uani 1 1 d . . .
C13 C 0.1370(3) -0.02161(16) -0.1597(2) 0.0274(7) Uani 1 1 d . . .
N13 N 0.0991(3) -0.02048(16) -0.09964(18) 0.0355(7) Uani 1 1 d . . .
C14 C -0.1616(3) 0.37050(17) -0.24645(19) 0.0257(7) Uani 1 1 d . . .
N14 N -0.1350(3) 0.31291(15) -0.25335(18) 0.0337(7) Uani 1 1 d . . .
C15 C 0.2354(3) 0.05256(18) -0.3659(2) 0.0304(7) Uani 1 1 d . . .
N15 N 0.2517(3) 0.09134(18) -0.4145(2) 0.0450(8) Uani 1 1 d . . .
C16 C 0.2972(4) 0.0728(2) -0.2265(2) 0.0403(9) Uani 1 1 d . . .
N16 N 0.3404(5) 0.1230(2) -0.2015(3) 0.0785(15) Uani 1 1 d . . .
C17 C 0.3668(4) -0.0554(2) -0.2043(2) 0.0359(8) Uani 1 1 d . . .
N17 N 0.4511(3) -0.0732(2) -0.1665(2) 0.0534(10) Uani 1 1 d . . .
C18 C 0.3398(4) -0.06880(19) -0.3489(2) 0.0355(8) Uani 1 1 d . . .
N18 N 0.4121(4) -0.0947(2) -0.3886(2) 0.0547(10) Uani 1 1 d . . .
C201 C -0.4123(3) 0.19044(18) -0.3248(2) 0.0305(7) Uani 1 1 d . . .
C202 C -0.5214(3) 0.2233(2) -0.3514(2) 0.0387(9) Uani 1 1 d . . .
H202 H -0.5553 0.212 -0.3988 0.046 Uiso 1 1 calc R . .
C203 C -0.5803(4) 0.2730(2) -0.3078(3) 0.0488(11) Uani 1 1 d . . .
H203 H -0.6518 0.2968 -0.3264 0.059 Uiso 1 1 calc R . .
C204 C -0.5324(4) 0.2870(2) -0.2366(3) 0.0501(11) Uani 1 1 d . . .
H204 H -0.5729 0.3195 -0.2062 0.06 Uiso 1 1 calc R . .
C205 C -0.4245(4) 0.2528(2) -0.2102(2) 0.0398(9) Uani 1 1 d . . .
H205 H -0.3914 0.2625 -0.1622 0.048 Uiso 1 1 calc R . .
N206 N -0.3670(3) 0.20525(15) -0.25419(17) 0.0306(6) Uani 1 1 d . . .
O207 O -0.2655(2) 0.17055(12) -0.22660(14) 0.0324(5) Uani 1 1 d . . .
C208 C -0.3465(3) 0.13657(18) -0.3694(2) 0.0308(7) Uani 1 1 d . . .
C209 C -0.4086(4) 0.07744(19) -0.3964(2) 0.0386(9) Uani 1 1 d . . .
H209 H -0.494 0.0699 -0.3851 0.046 Uiso 1 1 calc R . .
C210 C -0.3444(4) 0.0296(2) -0.4401(3) 0.0439(10) Uani 1 1 d . . .
H210 H -0.3862 -0.01 -0.4588 0.053 Uiso 1 1 calc R . .
C211 C -0.2185(4) 0.0411(2) -0.4555(2) 0.0445(10) Uani 1 1 d . . .
H211 H -0.1733 0.0085 -0.4834 0.053 Uiso 1 1 calc R . .
C212 C -0.1593(4) 0.1005(2) -0.4298(2) 0.0413(9) Uani 1 1 d . . .
H212 H -0.0742 0.1085 -0.4413 0.05 Uiso 1 1 calc R . .
N213 N -0.2224(3) 0.14732(15) -0.38817(16) 0.0311(6) Uani 1 1 d . . .
O214 O -0.1644(2) 0.20620(13) -0.36657(15) 0.0346(6) Uani 1 1 d . . .
O21 O -0.0184(3) 0.20221(14) -0.14926(16) 0.0461(7) Uani 1 1 d . . .
H21A H 0.03 0.2321 -0.1274 0.069 Uiso 1 1 d R . .
H21B H -0.0347 0.1704 -0.1173 0.069 Uiso 1 1 d R . .
O22 O 0.0957(3) 0.22989(15) -0.29672(19) 0.0504(7) Uani 1 1 d . . .
H22A H 0.1648 0.2455 -0.277 0.076 Uiso 1 1 d R . .
H22B H 0.101 0.2373 -0.3439 0.076 Uiso 1 1 d R . .
C301 C 0.2928(4) -0.0609(2) 0.0822(2) 0.0418(9) Uani 1 1 d . . .
C302 C 0.4190(5) -0.0770(3) 0.0694(3) 0.0648(14) Uani 1 1 d . . .
H302 H 0.4845 -0.053 0.0947 0.078 Uiso 1 1 calc R . .
C303 C 0.4468(6) -0.1296(4) 0.0185(4) 0.089(2) Uani 1 1 d . . .
H303 H 0.5313 -0.1407 0.0083 0.107 Uiso 1 1 calc R . .
C304 C 0.3497(7) -0.1645(3) -0.0163(3) 0.0847(19) Uani 1 1 d . . .
H304 H 0.3686 -0.2 -0.0504 0.102 Uiso 1 1 calc R . .
C305 C 0.2265(5) -0.1494(2) -0.0030(3) 0.0566(12) Uani 1 1 d . . .
H305 H 0.1611 -0.174 -0.0276 0.068 Uiso 1 1 calc R . .
N306 N 0.1990(3) -0.09796(17) 0.04660(18) 0.0388(7) Uani 1 1 d . . .
O307 O 0.0772(2) -0.08429(13) 0.06095(15) 0.0363(6) Uani 1 1 d . . .
C308 C 0.2558(4) -0.0057(2) 0.1363(2) 0.0353(8) Uani 1 1 d . . .
C309 C 0.2924(4) -0.0073(2) 0.2115(2) 0.0450(10) Uani 1 1 d . . .
H309 H 0.3428 -0.0438 0.23 0.054 Uiso 1 1 calc R . .
C310 C 0.2540(5) 0.0458(2) 0.2599(2) 0.0478(10) Uani 1 1 d . . .
H310 H 0.2786 0.0449 0.3107 0.057 Uiso 1 1 calc R . .
C311 C 0.1803(4) 0.0989(2) 0.2323(2) 0.0472(10) Uani 1 1 d . . .
H311 H 0.1521 0.134 0.2643 0.057 Uiso 1 1 calc R . .
C312 C 0.1479(4) 0.1002(2) 0.1568(2) 0.0433(9) Uani 1 1 d . . .
H312 H 0.0986 0.1369 0.1376 0.052 Uiso 1 1 calc R . .
N313 N 0.1864(3) 0.04940(16) 0.11064(17) 0.0345(7) Uani 1 1 d . . .
O314 O 0.1579(3) 0.05399(15) 0.03657(14) 0.0418(6) Uani 1 1 d . . .
O1 O 0.6142(4) -0.1686(2) -0.4639(2) 0.0902(13) Uani 1 1 d . . .
H1A H 0.5548 -0.1471 -0.4415 0.135 Uiso 1 1 d R . .
H1B H 0.6526 -0.1466 -0.4985 0.135 Uiso 1 1 d R . .
O2 O 0.1474(6) 0.3032(3) -0.1017(4) 0.164(3) Uani 1 1 d . . .
H2A H 0.2199 0.3121 -0.0812 0.246 Uiso 1 1 d R . .
H2B H 0.1027 0.3403 -0.099 0.246 Uiso 1 1 d R . .
O3 O 0.2446(6) 0.1666(3) -0.0385(4) 0.163(3) Uani 1 1 d . . .
H3A H 0.2557 0.1549 -0.0842 0.245 Uiso 1 1 d R . .
H3B H 0.2265 0.1297 -0.014 0.245 Uiso 1 1 d R . .
O4 O 0.1126(10) 0.2537(6) -0.4480(4) 0.240(5) Uani 1 1 d . . .
H4A H 0.1569 0.2788 -0.4772 0.361 Uiso 1 1 d R . .
H4B H 0.145 0.2137 -0.4389 0.361 Uiso 1 1 d R . .



#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
W1 C11 2.156(4) . ?
W1 C13 2.159(4) . ?
W1 C16 2.159(4) . ?
W1 C17 2.161(4) . ?
W1 C18 2.161(4) . ?
W1 C15 2.166(4) . ?
W1 C12 2.169(3) . ?
W1 C14 2.181(3) 2_544 ?
Co2 O207 2.041(2) . ?
Co2 O214 2.055(3) . ?
Co2 O21 2.056(3) . ?
Co2 O22 2.123(3) . ?
Co2 N14 2.125(3) . ?
Co2 N12 2.157(3) . ?
Co3 O314 2.040(3) 3 ?
Co3 O314 2.040(3) . ?
Co3 O307 2.091(2) 3 ?
Co3 O307 2.091(2) . ?
Co3 N13 2.102(3) 3 ?
Co3 N13 2.102(3) . ?
C11 N11 1.155(5) . ?
C12 N12 1.149(4) . ?
C13 N13 1.143(5) . ?
C14 N14 1.142(4) . ?
C14 W1 2.181(3) 2_554 ?
C15 N15 1.150(5) . ?
C16 N16 1.144(5) . ?
C17 N17 1.147(5) . ?
C18 N18 1.155(5) . ?
C201 N206 1.358(5) . ?
C201 C202 1.377(5) . ?
C201 C208 1.476(5) . ?
C202 C203 1.376(6) . ?
C202 H202 0.93 . ?
C203 C204 1.374(7) . ?
C203 H203 0.93 . ?
C204 C205 1.377(6) . ?
C204 H204 0.93 . ?
C205 N206 1.346(5) . ?
C205 H205 0.93 . ?
N206 O207 1.335(4) . ?
C208 N213 1.362(4) . ?
C208 C209 1.383(5) . ?
C209 C210 1.381(6) . ?
C209 H209 0.93 . ?
C210 C211 1.368(6) . ?
C210 H210 0.93 . ?
C211 C212 1.365(6) . ?
C211 H211 0.93 . ?
C212 N213 1.341(5) . ?
C212 H212 0.93 . ?
N213 O214 1.330(4) . ?
O21 H21A 0.8499 . ?
O21 H21B 0.85 . ?
O22 H22A 0.85 . ?
O22 H22B 0.85 . ?
C301 N306 1.355(5) . ?
C301 C302 1.379(6) . ?
C301 C308 1.481(6) . ?
C302 C303 1.384(8) . ?
C302 H302 0.93 . ?
C303 C304 1.354(9) . ?
C303 H303 0.93 . ?
C304 C305 1.346(8) . ?
C304 H304 0.93 . ?
C305 N306 1.353(5) . ?
C305 H305 0.93 . ?
N306 O307 1.329(4) . ?
C308 N313 1.352(5) . ?
C308 C309 1.378(6) . ?
C309 C310 1.391(6) . ?
C309 H309 0.93 . ?
C310 C311 1.359(7) . ?
C310 H310 0.93 . ?
C311 C312 1.373(6) . ?
C311 H311 0.93 . ?
C312 N313 1.336(5) . ?
C312 H312 0.93 . ?
N313 O314 1.342(4) . ?
O1 H1A 0.85 . ?
O1 H1B 0.85 . ?
O2 H2A 0.85 . ?
O2 H2B 0.85 . ?
O3 H3A 0.8499 . ?
O3 H3B 0.85 . ?
O4 H4A 0.85 . ?
O4 H4B 0.85 . ?

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
C11 W1 C13 115.63(13) . . ?
C11 W1 C16 142.49(14) . . ?
C13 W1 C16 78.98(14) . . ?
C11 W1 C17 142.09(14) . . ?
C13 W1 C17 74.89(13) . . ?
C16 W1 C17 73.43(15) . . ?
C11 W1 C18 80.89(14) . . ?
C13 W1 C18 143.58(13) . . ?
C16 W1 C18 108.23(15) . . ?
C17 W1 C18 73.40(14) . . ?
C11 W1 C15 75.59(13) . . ?
C13 W1 C15 140.45(12) . . ?
C16 W1 C15 72.84(14) . . ?
C17 W1 C15 120.89(14) . . ?
C18 W1 C15 73.11(13) . . ?
C11 W1 C12 75.18(13) . . ?
C13 W1 C12 72.41(12) . . ?
C16 W1 C12 77.41(14) . . ?
C17 W1 C12 139.49(13) . . ?
C18 W1 C12 143.71(13) . . ?
C15 W1 C12 74.75(12) . . ?
C11 W1 C14 71.52(13) . 2_544 ?
C13 W1 C14 75.68(12) . 2_544 ?
C16 W1 C14 144.98(13) . 2_544 ?
C17 W1 C14 76.89(14) . 2_544 ?
C18 W1 C14 80.07(13) . 2_544 ?
C15 W1 C14 140.21(13) . 2_544 ?
C12 W1 C14 116.43(12) . 2_544 ?
O207 Co2 O214 86.20(10) . . ?
O207 Co2 O21 92.57(11) . . ?
O214 Co2 O21 178.77(11) . . ?
O207 Co2 O22 174.14(11) . . ?
O214 Co2 O22 91.73(11) . . ?
O21 Co2 O22 89.48(12) . . ?
O207 Co2 N14 95.46(11) . . ?
O214 Co2 N14 86.74(11) . . ?
O21 Co2 N14 93.41(12) . . ?
O22 Co2 N14 89.89(12) . . ?
O207 Co2 N12 89.71(11) . . ?
O214 Co2 N12 93.90(11) . . ?
O21 Co2 N12 86.06(11) . . ?
O22 Co2 N12 84.96(11) . . ?
N14 Co2 N12 174.82(12) . . ?
O314 Co3 O314 180.0(2) 3 . ?
O314 Co3 O307 85.64(10) 3 3 ?
O314 Co3 O307 94.36(10) . 3 ?
O314 Co3 O307 94.36(10) 3 . ?
O314 Co3 O307 85.64(10) . . ?
O307 Co3 O307 180.00(19) 3 . ?
O314 Co3 N13 87.16(12) 3 3 ?
O314 Co3 N13 92.84(12) . 3 ?
O307 Co3 N13 95.63(11) 3 3 ?
O307 Co3 N13 84.37(11) . 3 ?
O314 Co3 N13 92.84(12) 3 . ?
O314 Co3 N13 87.16(12) . . ?
O307 Co3 N13 84.37(11) 3 . ?
O307 Co3 N13 95.63(11) . . ?
N13 Co3 N13 180.00(9) 3 . ?
N11 C11 W1 179.8(4) . . ?
N12 C12 W1 173.7(3) . . ?
C12 N12 Co2 154.6(3) . . ?
N13 C13 W1 177.9(3) . . ?
C13 N13 Co3 166.3(3) . . ?
N14 C14 W1 176.6(3) . 2_554 ?
C14 N14 Co2 176.0(3) . . ?
N15 C15 W1 179.1(3) . . ?
N16 C16 W1 177.4(4) . . ?
N17 C17 W1 178.4(4) . . ?
N18 C18 W1 179.1(4) . . ?
N206 C201 C202 119.3(3) . . ?
N206 C201 C208 118.7(3) . . ?
C202 C201 C208 121.8(3) . . ?
C203 C202 C201 120.0(4) . . ?
C203 C202 H202 120 . . ?
C201 C202 H202 120 . . ?
C204 C203 C202 119.4(4) . . ?
C204 C203 H203 120.3 . . ?
C202 C203 H203 120.3 . . ?
C203 C204 C205 119.9(4) . . ?
C203 C204 H204 120 . . ?
C205 C204 H204 120 . . ?
N206 C205 C204 119.8(4) . . ?
N206 C205 H205 120.1 . . ?
C204 C205 H205 120.1 . . ?
O207 N206 C205 119.0(3) . . ?
O207 N206 C201 119.5(3) . . ?
C205 N206 C201 121.5(3) . . ?
N206 O207 Co2 117.09(19) . . ?
N213 C208 C209 118.8(3) . . ?
N213 C208 C201 118.9(3) . . ?
C209 C208 C201 122.2(3) . . ?
C210 C209 C208 120.2(4) . . ?
C210 C209 H209 119.9 . . ?
C208 C209 H209 119.9 . . ?
C211 C210 C209 119.1(4) . . ?
C211 C210 H210 120.4 . . ?
C209 C210 H210 120.4 . . ?
C212 C211 C210 119.9(4) . . ?
C212 C211 H211 120 . . ?
C210 C211 H211 120 . . ?
N213 C212 C211 120.8(4) . . ?
N213 C212 H212 119.6 . . ?
C211 C212 H212 119.6 . . ?
O214 N213 C212 119.7(3) . . ?
O214 N213 C208 119.2(3) . . ?
C212 N213 C208 121.1(3) . . ?
N213 O214 Co2 114.7(2) . . ?
Co2 O21 H21A 127.7 . . ?
Co2 O21 H21B 124.5 . . ?
H21A O21 H21B 107.7 . . ?
Co2 O22 H22A 136.2 . . ?
Co2 O22 H22B 115.5 . . ?
H22A O22 H22B 105.8 . . ?
N306 C301 C302 119.5(4) . . ?
N306 C301 C308 118.4(3) . . ?
C302 C301 C308 122.0(4) . . ?
C301 C302 C303 118.9(5) . . ?
C301 C302 H302 120.5 . . ?
C303 C302 H302 120.5 . . ?
C304 C303 C302 119.3(5) . . ?
C304 C303 H303 120.4 . . ?
C302 C303 H303 120.4 . . ?
C305 C304 C303 121.8(5) . . ?
C305 C304 H304 119.1 . . ?
C303 C304 H304 119.1 . . ?
C304 C305 N306 119.1(5) . . ?
C304 C305 H305 120.4 . . ?
N306 C305 H305 120.4 . . ?
O307 N306 C305 118.9(4) . . ?
O307 N306 C301 119.7(3) . . ?
C305 N306 C301 121.4(4) . . ?
N306 O307 Co3 114.4(2) . . ?
N313 C308 C309 118.6(4) . . ?
N313 C308 C301 118.8(3) . . ?
C309 C308 C301 122.6(4) . . ?
C308 C309 C310 120.1(4) . . ?
C308 C309 H309 119.9 . . ?
C310 C309 H309 119.9 . . ?
C311 C310 C309 119.4(4) . . ?
C311 C310 H310 120.3 . . ?
C309 C310 H310 120.3 . . ?
C310 C311 C312 119.4(4) . . ?
C310 C311 H311 120.3 . . ?
C312 C311 H311 120.3 . . ?
N313 C312 C311 120.7(4) . . ?
N313 C312 H312 119.6 . . ?
C311 C312 H312 119.6 . . ?
C312 N313 O314 119.2(3) . . ?
C312 N313 C308 121.7(3) . . ?
O314 N313 C308 119.1(3) . . ?
N313 O314 Co3 116.0(2) . . ?
H1A O1 H1B 117.3 . . ?
H2A O2 H2B 107.3 . . ?
H3A O3 H3B 107.7 . . ?
H4A O4 H4B 113.6 . . ?

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
N206 C201 C202 C203 2.9(5) . . . . ?
C208 C201 C202 C203 179.6(4) . . . . ?
C201 C202 C203 C204 -2.9(6) . . . . ?
C202 C203 C204 C205 1.7(6) . . . . ?
C203 C204 C205 N206 -0.6(6) . . . . ?
C204 C205 N206 O207 -177.3(3) . . . . ?
C204 C205 N206 C201 0.7(6) . . . . ?
C202 C201 N206 O207 176.2(3) . . . . ?
C208 C201 N206 O207 -0.6(5) . . . . ?
C202 C201 N206 C205 -1.8(5) . . . . ?
C208 C201 N206 C205 -178.6(3) . . . . ?
C205 N206 O207 Co2 -100.3(3) . . . . ?
C201 N206 O207 Co2 81.6(3) . . . . ?
O214 Co2 O207 N206 -47.3(2) . . . . ?
N14 Co2 O207 N206 39.1(2) . . . . ?
N12 Co2 O207 N206 -141.2(2) . . . . ?
N206 C201 C208 N213 -62.6(4) . . . . ?
C202 C201 C208 N213 120.8(4) . . . . ?
N206 C201 C208 C209 121.2(4) . . . . ?
C202 C201 C208 C209 -55.5(5) . . . . ?
N213 C208 C209 C210 1.5(6) . . . . ?
C201 C208 C209 C210 177.8(4) . . . . ?
C208 C209 C210 C211 0.7(6) . . . . ?
C209 C210 C211 C212 -2.1(6) . . . . ?
C210 C211 C212 N213 1.3(6) . . . . ?
C211 C212 N213 O214 -177.1(3) . . . . ?
C211 C212 N213 C208 1.0(6) . . . . ?
C209 C208 N213 O214 175.7(3) . . . . ?
C201 C208 N213 O214 -0.7(5) . . . . ?
C209 C208 N213 C212 -2.4(5) . . . . ?
C201 C208 N213 C212 -178.8(3) . . . . ?
C212 N213 O214 Co2 -98.2(3) . . . . ?
C208 N213 O214 Co2 83.7(3) . . . . ?
O207 Co2 O214 N213 -51.0(2) . . . . ?
O22 Co2 O214 N213 123.5(2) . . . . ?
N14 Co2 O214 N213 -146.7(2) . . . . ?
N12 Co2 O214 N213 38.4(2) . . . . ?
N306 C301 C302 C303 2.0(8) . . . . ?
C308 C301 C302 C303 179.5(5) . . . . ?
C301 C302 C303 C304 -1.2(10) . . . . ?
C302 C303 C304 C305 0.3(11) . . . . ?
C303 C304 C305 N306 -0.1(9) . . . . ?
C304 C305 N306 O307 -178.4(5) . . . . ?
C304 C305 N306 C301 0.9(7) . . . . ?
C302 C301 N306 O307 177.5(4) . . . . ?
C308 C301 N306 O307 -0.2(5) . . . . ?
C302 C301 N306 C305 -1.9(6) . . . . ?
C308 C301 N306 C305 -179.5(4) . . . . ?
C305 N306 O307 Co3 -97.8(4) . . . . ?
C301 N306 O307 Co3 82.8(4) . . . . ?
N13 Co3 O307 N306 -143.5(2) 3 . . . ?
N13 Co3 O307 N306 36.5(2) . . . . ?
N306 C301 C308 N313 -62.3(5) . . . . ?
C302 C301 C308 N313 120.1(5) . . . . ?
N306 C301 C308 C309 119.6(4) . . . . ?
C302 C301 C308 C309 -58.0(6) . . . . ?
N313 C308 C309 C310 2.3(6) . . . . ?
C301 C308 C309 C310 -179.6(4) . . . . ?
C308 C309 C310 C311 0.0(7) . . . . ?
C309 C310 C311 C312 -1.7(6) . . . . ?
C310 C311 C312 N313 1.0(6) . . . . ?
C311 C312 N313 O314 -177.0(4) . . . . ?
C311 C312 N313 C308 1.5(6) . . . . ?
C309 C308 N313 C312 -3.1(6) . . . . ?
C301 C308 N313 C312 178.7(4) . . . . ?
C309 C308 N313 O314 175.3(3) . . . . ?
C301 C308 N313 O314 -2.8(5) . . . . ?
C312 N313 O314 Co3 -97.0(3) . . . . ?
C308 N313 O314 Co3 84.5(4) . . . . ?
O307 Co3 O314 N313 131.8(2) 3 . . . ?
O307 Co3 O314 N313 -48.2(2) . . . . ?
N13 Co3 O314 N313 35.9(3) 3 . . . ?
N13 Co3 O314 N313 -144.1(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
O21 H21A O2 0.85 1.88 2.716(6) 167 .
O21 H21B O307 0.85 1.98 2.817(4) 168.6 3
O21 H21B N306 0.85 2.55 3.314(4) 149.3 3
O22 H22B O4 0.85 1.88 2.726(8) 179.9 .
O1 H1A N18 0.85 2.04 2.890(5) 179.4 .
O1 H1B N15 0.85 2.13 2.984(5) 179.8 3_654
O2 H2A O1 0.85 1.93 2.781(7) 179 2_654
O2 H2B N11 0.85 2 2.849(7) 179.7 2_554
O3 H3A N16 0.85 2.36 3.187(9) 165.8 .
O3 H3B O314 0.85 1.85 2.695(7) 170 .
O4 H4A O3 0.85 1.77 2.623(11) 177.8 4_565
O4 H4B N15 0.85 2.62 3.471(12) 177.9 .

# END of CIF



