# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_last
_audit_block_doi                 10.5517/cc14fwn3
_database_code_depnum_ccdc_archive 'CCDC 1056035'
_audit_update_record             
;
2015-08-17 deposited with the CCDC.
2015-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H63 Co3 Fe2 N21 O6, 2(C H4 O), 14(H2 O)'
_chemical_formula_sum            'C59 H99 Co3 Fe2 N21 O22'
_chemical_formula_weight         1743.08

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'
Fe Fe 0.3463 0.8444 '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'
O O 0.0106 0.0060 '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                   26.362(5)
_cell_length_b                   16.670(3)
_cell_length_c                   19.521(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.29(3)
_cell_angle_gamma                90.00
_cell_volume                     8145(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    91674
_cell_measurement_theta_min      3.395
_cell_measurement_theta_max      27.485

_exptl_crystal_description       brick
_exptl_crystal_colour            'dark brown'
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3636
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6727
_exptl_absorpt_correction_T_max  0.8212
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'NONIUS KaooaCCD'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 0.76
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42786
_diffrn_reflns_av_R_equivalents  0.1437
_diffrn_reflns_av_sigmaI/netI    0.1536
_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       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.64
_diffrn_reflns_theta_max         25.68
_reflns_number_total             7612
_reflns_number_gt                3835
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0627P)²+0.2500P] 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_number_reflns         7612
_refine_ls_number_parameters     494
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1507
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_ref         0.1747
_refine_ls_wR_factor_gt          0.1595
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_restrained_S_all      1.203
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001

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
Fe1 Fe 0.14543(3) 0.51882(5) 0.14795(4) 0.0257(3) Uani 1 1 d . . .
Co1 Co 0.0000 0.58289(6) 0.2500 0.0266(3) Uani 1 2 d S . .
Co2 Co 0.24888(3) 0.78223(5) 0.21873(5) 0.0315(3) Uani 1 1 d . . .
C1 C 0.1066(3) 0.5514(3) 0.2143(3) 0.0261(15) Uani 1 1 d . . .
C2 C 0.1937(2) 0.6103(4) 0.1758(3) 0.0267(15) Uani 1 1 d . . .
C3 C 0.1954(3) 0.4440(4) 0.2127(3) 0.0269(15) Uani 1 1 d . . .
C4 C 0.1765(3) 0.4884(4) 0.0747(3) 0.0318(16) Uani 1 1 d . . .
C5 C 0.0977(3) 0.4280(4) 0.1247(3) 0.0309(16) Uani 1 1 d . . .
C6 C 0.0962(2) 0.5896(4) 0.0818(3) 0.0304(16) Uani 1 1 d . . .
C7 C 0.0000 0.8736(6) 0.2500 0.059(3) Uani 1 2 d S . .
H7 H 0.0000 0.9294 0.2500 0.070 Uiso 1 2 calc SR . .
C8 C 0.0199(3) 0.8319(4) 0.3149(4) 0.052(2) Uani 1 1 d . . .
H8 H 0.0332 0.8590 0.3585 0.063 Uiso 1 1 calc R . .
C9 C 0.0191(2) 0.7487(4) 0.3124(4) 0.0330(16) Uani 1 1 d . . .
C10 C 0.0379(3) 0.6966(4) 0.3760(4) 0.0380(18) Uani 1 1 d . . .
C11 C 0.0603(3) 0.7322(4) 0.4496(4) 0.066(2) Uani 1 1 d . . .
H11A H 0.0709 0.6901 0.4847 0.099 Uiso 1 1 calc R . .
H11B H 0.0336 0.7648 0.4599 0.099 Uiso 1 1 calc R . .
H11C H 0.0908 0.7647 0.4514 0.099 Uiso 1 1 calc R . .
C12 C 0.0478(3) 0.5618(4) 0.4192(3) 0.0458(19) Uani 1 1 d . . .
H12A H 0.0184 0.5522 0.4381 0.055 Uiso 1 1 calc R . .
H12B H 0.0786 0.5794 0.4584 0.055 Uiso 1 1 calc R . .
C13 C 0.0612(3) 0.4846(4) 0.3848(3) 0.0441(18) Uani 1 1 d . . .
H13A H 0.0947 0.4906 0.3746 0.053 Uiso 1 1 calc R . .
H13B H 0.0641 0.4393 0.4170 0.053 Uiso 1 1 calc R . .
C14 C 0.0235(3) 0.4013(4) 0.2836(3) 0.0427(18) Uani 1 1 d . . .
H14A H 0.0228 0.3547 0.3130 0.051 Uiso 1 1 calc R . .
H14B H 0.0567 0.4011 0.2719 0.051 Uiso 1 1 calc R . .
C15 C 0.1820(4) 0.8924(5) 0.0010(4) 0.104(4) Uani 1 1 d . . .
H15A H 0.1463 0.9039 0.0011 0.156 Uiso 1 1 calc R . .
H15B H 0.1805 0.8609 -0.0408 0.156 Uiso 1 1 calc R . .
H15C H 0.2005 0.9417 -0.0002 0.156 Uiso 1 1 calc R . .
C16 C 0.2109(4) 0.8467(4) 0.0675(4) 0.059(2) Uani 1 1 d . . .
C17 C 0.2684(4) 0.8230(4) 0.0787(4) 0.050(2) Uani 1 1 d . . .
C18 C 0.2967(5) 0.8335(5) 0.0298(5) 0.073(3) Uani 1 1 d . . .
H18 H 0.2806 0.8573 -0.0148 0.088 Uiso 1 1 calc R . .
C19 C 0.3473(5) 0.8087(6) 0.0488(6) 0.086(4) Uani 1 1 d . . .
H19 H 0.3666 0.8159 0.0166 0.104 Uiso 1 1 calc R . .
C20 C 0.3722(3) 0.7726(5) 0.1147(5) 0.066(3) Uani 1 1 d . . .
H20 H 0.4071 0.7538 0.1265 0.079 Uiso 1 1 calc R . .
C21 C 0.3426(3) 0.7655(4) 0.1633(4) 0.0424(19) Uani 1 1 d . . .
C22 C 0.3623(3) 0.7337(4) 0.2374(4) 0.0425(19) Uani 1 1 d . . .
C23 C 0.4186(3) 0.7029(4) 0.2647(4) 0.070(3) Uani 1 1 d . . .
H23A H 0.4259 0.6841 0.3134 0.105 Uiso 1 1 calc R . .
H23B H 0.4429 0.7453 0.2636 0.105 Uiso 1 1 calc R . .
H23C H 0.4229 0.6595 0.2347 0.105 Uiso 1 1 calc R . .
C24 C 0.3425(3) 0.7092(4) 0.3463(4) 0.0465(19) Uani 1 1 d . . .
H24A H 0.3798 0.7199 0.3717 0.056 Uiso 1 1 calc R . .
H24B H 0.3364 0.6520 0.3479 0.056 Uiso 1 1 calc R . .
C25 C 0.3081(3) 0.7535(4) 0.3808(4) 0.056(2) Uani 1 1 d . . .
H25A H 0.3105 0.7297 0.4270 0.067 Uiso 1 1 calc R . .
H25B H 0.3193 0.8091 0.3886 0.067 Uiso 1 1 calc R . .
C26 C 0.2167(4) 0.7860(5) 0.3606(4) 0.066(2) Uani 1 1 d . . .
H26A H 0.2254 0.8422 0.3708 0.079 Uiso 1 1 calc R . .
H26B H 0.2159 0.7598 0.4046 0.079 Uiso 1 1 calc R . .
C27 C 0.1640(4) 0.7770(5) 0.3021(5) 0.077(3) Uani 1 1 d . . .
H27A H 0.1551 0.7207 0.2926 0.092 Uiso 1 1 calc R . .
H27B H 0.1357 0.8027 0.3161 0.092 Uiso 1 1 calc R . .
C28 C 0.1268(3) 0.8049(5) 0.1757(5) 0.072(3) Uani 1 1 d . . .
H28A H 0.0943 0.8250 0.1829 0.087 Uiso 1 1 calc R . .
H28B H 0.1219 0.7484 0.1634 0.087 Uiso 1 1 calc R . .
C29 C 0.1385(3) 0.8499(5) 0.1172(5) 0.077(3) Uani 1 1 d . . .
H29A H 0.1356 0.9070 0.1244 0.093 Uiso 1 1 calc R . .
H29B H 0.1131 0.8354 0.0710 0.093 Uiso 1 1 calc R . .
C30 C 0.2321(3) 0.4452(5) 0.8767(4) 0.069(2) Uani 1 1 d . . .
N1 N 0.0775(2) 0.5718(3) 0.2431(3) 0.0302(13) Uani 1 1 d . . .
N2 N 0.2189(2) 0.6666(3) 0.1911(3) 0.0338(14) Uani 1 1 d . . .
N3 N 0.2240(2) 0.3971(3) 0.2440(3) 0.0348(14) Uani 1 1 d . . .
N4 N 0.1950(2) 0.4698(3) 0.0315(3) 0.0504(16) Uani 1 1 d . . .
N5 N 0.0722(2) 0.3707(3) 0.1151(3) 0.0449(15) Uani 1 1 d . . .
N6 N 0.0689(2) 0.6375(3) 0.0452(3) 0.0442(15) Uani 1 1 d . . .
N7 N 0.0000 0.7090(4) 0.2500 0.0292(18) Uani 1 2 d S . .
N8 N 0.03297(19) 0.6227(3) 0.3623(3) 0.0330(13) Uani 1 1 d . . .
N9 N 0.2914(2) 0.7897(3) 0.1438(3) 0.0364(14) Uani 1 1 d . . .
N10 N 0.1934(2) 0.8296(3) 0.1184(3) 0.0514(17) Uani 1 1 d . . .
N11 N 0.3291(2) 0.7358(3) 0.2717(3) 0.0339(13) Uani 1 1 d . . .
O1 O 0.01826(16) 0.4732(2) 0.3200(2) 0.0320(10) Uani 1 1 d . . .
O2 O 0.17041(19) 0.8154(3) 0.2389(3) 0.0520(13) Uani 1 1 d . . .
O3 O 0.25422(19) 0.7489(2) 0.3331(2) 0.0427(12) Uani 1 1 d . . .
O4 O 0.4703(2) 0.5617(3) 0.1763(3) 0.0786(17) Uani 1 1 d . . .
O5 O 0.0717(2) 0.0290(3) 0.0273(3) 0.0820(18) Uani 1 1 d . . .
O6 O 0.0728(6) 0.9905(9) 0.1698(7) 0.311(8) Uani 1 1 d . . .
O7 O 0.1443(2) 0.8999(3) 0.4648(3) 0.0749(17) Uani 1 1 d . . .
O8 O 0.1838(5) 0.9794(7) 0.7723(7) 0.032(5) Uani 0.306(9) 1 d PU . .
O9 O 0.1249(3) 0.0147(4) 0.8362(4) 0.063(3) Uani 0.694(9) 1 d P . .
O10 O 0.0150(2) 0.8938(3) 0.9499(3) 0.0674(16) Uani 1 1 d . . .
O11 O 0.01546(17) 0.7344(2) 0.9316(2) 0.0415(12) Uani 1 1 d . . .
O12 O 0.25148(19) 0.4063(3) 0.9473(3) 0.0602(14) 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
Fe1 C6 1.922(7) . ?
Fe1 C4 1.927(7) . ?
Fe1 C5 1.929(7) . ?
Fe1 C2 1.951(7) . ?
Fe1 C3 1.960(7) . ?
Fe1 C1 1.964(7) . ?
Co1 N1 2.096(5) . ?
Co1 N1 2.096(5) 2 ?
Co1 N7 2.103(7) . ?
Co1 N8 2.191(5) . ?
Co1 N8 2.191(5) 2 ?
Co1 O1 2.243(4) 2 ?
Co1 O1 2.243(4) . ?
Co2 N2 2.090(5) . ?
Co2 N3 2.093(5) 4 ?
Co2 N9 2.106(5) . ?
Co2 N11 2.184(5) . ?
Co2 N10 2.191(6) . ?
Co2 O3 2.262(4) . ?
Co2 O2 2.292(5) . ?
C1 N1 1.137(7) . ?
C2 N2 1.133(7) . ?
C3 N3 1.124(7) . ?
C4 N4 1.140(7) . ?
C5 N5 1.149(7) . ?
C6 N6 1.159(7) . ?
C7 C8 1.395(8) 2 ?
C7 C8 1.395(8) . ?
C8 C9 1.387(9) . ?
C9 N7 1.337(7) . ?
C9 C10 1.469(9) . ?
C10 N8 1.259(7) . ?
C10 C11 1.494(8) . ?
C12 N8 1.465(7) . ?
C12 C13 1.542(8) . ?
C13 O1 1.421(7) . ?
C14 O1 1.423(7) . ?
C14 C14 1.494(12) 2 ?
C15 C16 1.491(10) . ?
C16 N10 1.253(9) . ?
C16 C17 1.513(11) . ?
C17 N9 1.345(8) . ?
C17 C18 1.394(10) . ?
C18 C19 1.335(12) . ?
C19 C20 1.386(12) . ?
C20 C21 1.410(10) . ?
C21 N9 1.345(8) . ?
C21 C22 1.473(9) . ?
C22 N11 1.259(8) . ?
C22 C23 1.500(9) . ?
C24 N11 1.454(8) . ?
C24 C25 1.486(9) . ?
C25 O3 1.434(8) . ?
C26 O3 1.407(8) . ?
C26 C27 1.504(11) . ?
C27 O2 1.446(9) . ?
C28 O2 1.410(8) . ?
C28 C29 1.477(11) . ?
C29 N10 1.481(9) . ?
C30 O12 1.462(8) . ?
N3 Co2 2.093(5) 4_545 ?
N7 C9 1.337(7) 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
C6 Fe1 C4 91.0(3) . . ?
C6 Fe1 C5 94.1(3) . . ?
C4 Fe1 C5 91.0(3) . . ?
C6 Fe1 C2 87.2(3) . . ?
C4 Fe1 C2 91.2(2) . . ?
C5 Fe1 C2 177.5(2) . . ?
C6 Fe1 C3 178.0(2) . . ?
C4 Fe1 C3 87.4(3) . . ?
C5 Fe1 C3 84.8(2) . . ?
C2 Fe1 C3 94.0(2) . . ?
C6 Fe1 C1 83.8(2) . . ?
C4 Fe1 C1 173.9(3) . . ?
C5 Fe1 C1 86.3(2) . . ?
C2 Fe1 C1 91.7(2) . . ?
C3 Fe1 C1 97.7(2) . . ?
N1 Co1 N1 169.8(3) . 2 ?
N1 Co1 N7 95.08(13) . . ?
N1 Co1 N7 95.08(13) 2 . ?
N1 Co1 N8 90.12(19) . . ?
N1 Co1 N8 92.95(19) 2 . ?
N7 Co1 N8 72.39(14) . . ?
N1 Co1 N8 92.95(19) . 2 ?
N1 Co1 N8 90.12(19) 2 2 ?
N7 Co1 N8 72.39(14) . 2 ?
N8 Co1 N8 144.8(3) . 2 ?
N1 Co1 O1 85.18(17) . 2 ?
N1 Co1 O1 86.55(17) 2 2 ?
N7 Co1 O1 144.62(10) . 2 ?
N8 Co1 O1 142.93(18) . 2 ?
N8 Co1 O1 72.26(17) 2 2 ?
N1 Co1 O1 86.55(17) . . ?
N1 Co1 O1 85.18(17) 2 . ?
N7 Co1 O1 144.62(10) . . ?
N8 Co1 O1 72.26(17) . . ?
N8 Co1 O1 142.93(18) 2 . ?
O1 Co1 O1 70.8(2) 2 . ?
N2 Co2 N3 173.9(2) . 4 ?
N2 Co2 N9 96.69(19) . . ?
N3 Co2 N9 89.36(19) 4 . ?
N2 Co2 N11 91.59(19) . . ?
N3 Co2 N11 89.16(19) 4 . ?
N9 Co2 N11 72.7(2) . . ?
N2 Co2 N10 90.5(2) . . ?
N3 Co2 N10 92.3(2) 4 . ?
N9 Co2 N10 73.1(2) . . ?
N11 Co2 N10 145.7(2) . . ?
N2 Co2 O3 85.95(18) . . ?
N3 Co2 O3 88.47(18) 4 . ?
N9 Co2 O3 144.9(2) . . ?
N11 Co2 O3 72.21(19) . . ?
N10 Co2 O3 142.0(2) . . ?
N2 Co2 O2 88.72(18) . . ?
N3 Co2 O2 87.00(18) 4 . ?
N9 Co2 O2 144.1(2) . . ?
N11 Co2 O2 142.8(2) . . ?
N10 Co2 O2 71.4(2) . . ?
O3 Co2 O2 70.70(18) . . ?
N1 C1 Fe1 169.2(5) . . ?
N2 C2 Fe1 175.5(5) . . ?
N3 C3 Fe1 173.3(6) . . ?
N4 C4 Fe1 179.5(6) . . ?
N5 C5 Fe1 174.6(6) . . ?
N6 C6 Fe1 174.3(6) . . ?
C8 C7 C8 120.2(10) 2 . ?
C9 C8 C7 117.9(7) . . ?
N7 C9 C8 121.6(6) . . ?
N7 C9 C10 114.1(5) . . ?
C8 C9 C10 124.3(6) . . ?
N8 C10 C9 114.4(6) . . ?
N8 C10 C11 125.3(7) . . ?
C9 C10 C11 120.3(6) . . ?
N8 C12 C13 106.9(5) . . ?
O1 C13 C12 105.8(5) . . ?
O1 C14 C14 104.8(4) . 2 ?
N10 C16 C15 126.2(9) . . ?
N10 C16 C17 115.3(7) . . ?
C15 C16 C17 118.3(9) . . ?
N9 C17 C18 121.3(8) . . ?
N9 C17 C16 112.2(7) . . ?
C18 C17 C16 126.5(9) . . ?
C19 C18 C17 118.4(9) . . ?
C18 C19 C20 122.1(9) . . ?
C19 C20 C21 117.5(9) . . ?
N9 C21 C20 120.2(8) . . ?
N9 C21 C22 113.6(6) . . ?
C20 C21 C22 126.2(8) . . ?
N11 C22 C21 115.0(6) . . ?
N11 C22 C23 126.5(7) . . ?
C21 C22 C23 118.5(7) . . ?
N11 C24 C25 108.2(6) . . ?
O3 C25 C24 107.4(6) . . ?
O3 C26 C27 105.0(6) . . ?
O2 C27 C26 106.0(6) . . ?
O2 C28 C29 107.6(7) . . ?
C28 C29 N10 108.3(7) . . ?
C1 N1 Co1 151.7(5) . . ?
C2 N2 Co2 167.0(5) . . ?
C3 N3 Co2 157.3(5) . 4_545 ?
C9 N7 C9 120.7(8) . 2 ?
C9 N7 Co1 119.6(4) . . ?
C9 N7 Co1 119.6(4) 2 . ?
C10 N8 C12 122.1(6) . . ?
C10 N8 Co1 119.4(4) . . ?
C12 N8 Co1 118.5(4) . . ?
C17 N9 C21 120.4(7) . . ?
C17 N9 Co2 120.1(5) . . ?
C21 N9 Co2 119.4(5) . . ?
C16 N10 C29 122.6(7) . . ?
C16 N10 Co2 118.8(6) . . ?
C29 N10 Co2 118.1(6) . . ?
C22 N11 C24 122.3(6) . . ?
C22 N11 Co2 119.3(5) . . ?
C24 N11 Co2 118.4(4) . . ?
C13 O1 C14 112.5(4) . . ?
C13 O1 Co1 113.1(3) . . ?
C14 O1 Co1 114.7(3) . . ?
C28 O2 C27 114.2(7) . . ?
C28 O2 Co2 110.6(4) . . ?
C27 O2 Co2 113.2(4) . . ?
C26 O3 C25 113.5(6) . . ?
C26 O3 Co2 115.8(4) . . ?
C25 O3 Co2 111.7(4) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.786
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.103
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_last
_database_code_depnum_ccdc_archive 'CCDC 1056047'
_audit_update_record             
;
2015-09-05 deposited with the CCDC.
2015-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C114 H126 Co6 Fe4 N42 O12, 19(H2 O)'
_chemical_formula_sum            'C114 H164 Co6 Fe4 N42 O31'
_chemical_formula_weight         3195.85

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'
Fe Fe 0.3463 0.8444 '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   P2(1)/c

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

_cell_length_a                   17.276(4)
_cell_length_b                   29.697(6)
_cell_length_c                   31.436(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.50(3)
_cell_angle_gamma                90.00
_cell_volume                     15951(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    87797
_cell_measurement_theta_min      3.395
_cell_measurement_theta_max      25.028

_exptl_crystal_description       'stick shape'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_size_max          0.95
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6624
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4398
_exptl_absorpt_correction_T_max  0.7134
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 0.76
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            50423
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_sigmaI/netI    0.1631
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.48
_diffrn_reflns_theta_max         25.16
_reflns_number_total             26036
_reflns_number_gt                9665
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXH-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
TITL a in P2(1)/c
CELL 0.71073  17.2757  29.6968  31.4357  90.000  98.495  90.000
ZERR   4.00   0.0035   0.0059   0.0063   0.000   0.030   0.000
LATT 1
SYMM -X, 0.5+Y, 0.5-Z
SFAC C  H  N  O  Fe Co 
UNIT 456  656  168  124  16  24  
L.S. 4
ACTA 
BOND
FMAP 2
PLAN 20
dang 3.0 0.01 C90 C93
SIZE 0.95 0.35 0.35
BIND O10  Co5 
DFIX 1.40 O9 C98
DFIX 1.48 0.01 C81 C82
DFIX 1.45 0.01 N39 C94
DFIX 1.38 C86 C87
DFIX 1.45 0.01 N36 C79 N33 C64 N37 C99 C85 C86
DFIX 1.37 C28 C29 C43 C44 C88 C89 C90 C91
DFIX 1.48 C36 C37  C81 C82
DFIX 1.38 C73 C74 C87 C88 C89 C90 C86 C87
DFIX 1.48 0.01 C79 C80
DELU
SIMU 0.01 N38 C91
SIMU
ISOR 0.02
ISOR 0.01 C64 C80
ISOR C76 C90 C91 C65 C80
WGHT   0.081400   0.000000 
FVAR 0.519260 0.623810 
MOLE 1
N19    3   0.860758   0.676582   0.471805  11.000000   0.087780 = 
           0.125130   0.122800  -0.048910   0.045930  -0.043690
N3     3   0.708646   1.135258   0.695575  11.000000   0.074480 = 
           0.107420   0.079540   0.021390   0.017290  -0.013100
C1     1   0.574628   1.028200   0.782006  11.000000   0.039270 = 
           0.061180   0.052500  -0.004250   0.005640   0.001560
C2     1   0.565505   1.049594   0.696584  11.000000   0.062400 = 
           0.092190   0.051390   0.003660   0.011930  -0.002430
C3     1   0.680814   1.109236   0.715782  11.000000   0.052320 = 
           0.089770   0.051620   0.016220   0.007160  -0.005120
C4     1   0.696462   1.085598   0.799146  11.000000   0.043420 = 
           0.064820   0.053800   0.005450   0.021990  -0.003220
C5     1   0.552381   1.114521   0.755665  11.000000   0.059030 = 
           0.076290   0.074510   0.000860   0.010810   0.012820
C6     1   0.701323   1.021052   0.741152  11.000000   0.047230 = 
           0.077190   0.049680  -0.007410   0.013460   0.001630
C7     1   0.265053   0.931941   0.787866  11.000000   0.059480 = 
           0.051390   0.095810  -0.010590   0.014270  -0.007360
C8     1   0.149503   0.973682   0.729276  11.000000   0.053110 = 
           0.067200   0.135130   0.016280   0.032970   0.010580
C9     1   0.034163   0.930371   0.764148  11.000000   0.057560 = 
           0.053220   0.061970  -0.000040   0.021740   0.004520
C10    1   0.154991   0.887535   0.820298  11.000000   0.034130 = 
           0.077230   0.066890  -0.019930   0.003120   0.001660
C11    1   0.152101   0.882521   0.734029  11.000000   0.053520 = 
           0.058690   0.065300   0.005770   0.012770  -0.001020
C12    1   0.146697   0.979635   0.814411  11.000000   0.069670 = 
           0.075410   0.134910  -0.030850   0.026830  -0.021480
C13    1   0.256016   0.788145   0.448371  11.000000   0.041460 = 
           0.076080   0.071670   0.015280   0.021920   0.001650
C14    1   0.136275   0.746322   0.482016  11.000000   0.047600 = 
           0.080560   0.058620  -0.003490   0.014510  -0.008870
C15    1   0.174052   0.792500   0.555356  11.000000   0.051570 = 
           0.071360   0.067520  -0.006680   0.013940  -0.000370
C16    1   0.296336   0.833706   0.523756  11.000000   0.063450 = 
           0.080370   0.087840  -0.009300   0.023420  -0.010590
C17    1   0.286857   0.739826   0.525792  11.000000   0.039350 = 
           0.072370   0.049380  -0.003370   0.020250  -0.005890
C18    1   0.144945   0.836030   0.481353  11.000000   0.063370 = 
           0.075160   0.085750   0.005550   0.013240   0.016140
C19    1   0.799261   0.672259   0.481597  11.000000   0.065950 = 
           0.099200   0.095920  -0.027690   0.030370  -0.032890
C20    1   0.656483   0.674621   0.441586  11.000000   0.068580 = 
           0.082370   0.091410  -0.006060   0.033020  -0.014020
C21    1   0.598669   0.651448   0.516302  11.000000   0.058730 = 
           0.056150   0.071010  -0.010520   0.021360   0.003970
C22    1   0.750479   0.655479   0.556974  11.000000   0.066120 = 
           0.124100   0.107670   0.012550   0.015810  -0.035960
C23    1   0.708363   0.599916   0.487638  11.000000   0.053460 = 
           0.076710   0.124650   0.004490   0.050930  -0.005260
C24    1   0.691890   0.724962   0.511912  11.000000   0.088260 = 
           0.080460   0.115420  -0.017630   0.020400  -0.018720
C25    1   0.291586   1.095474   0.783244  11.000000   0.122370 = 
           0.125830   0.306010   0.071340   0.034800   0.048280
AFIX 33
H25A   2   0.277054   1.110333   0.808011  11.000000  -1.500000
H25B   2   0.245276   1.087443   0.763945  11.000000  -1.500000
H25C   2   0.323117   1.115350   0.768882  11.000000  -1.500000
AFIX 0
C26    1   0.339104   1.052184   0.797665  11.000000   0.053530 = 
           0.075100   0.151010   0.036900   0.024180   0.002090
C27    1   0.356169   1.043985   0.844228  11.000000   0.068700 = 
           0.072880   0.135030  -0.032600   0.046430  -0.012310
C28    1   0.326960   1.071769   0.873904  11.000000   0.119560 = 
           0.131470   0.191950  -0.055660   0.063690  -0.009530
AFIX 43
H28    2   0.294140   1.096475   0.867735  11.000000  -1.200000
AFIX 0
C29    1   0.356250   1.055465   0.914268  11.000000   0.168670 = 
           0.162010   0.148690  -0.067890   0.056420  -0.073320
AFIX 43
H29    2   0.341309   1.073779   0.935637  11.000000  -1.200000
AFIX 0
C30    1   0.398741   1.021859   0.931054  11.000000   0.168960 = 
           0.212940   0.093810  -0.013420   0.053610  -0.086190
AFIX 43
H30    2   0.411633   1.015346   0.960177  11.000000  -1.200000
AFIX 0
C31    1   0.423491   0.995009   0.893346  11.000000   0.089910 = 
           0.145740   0.084320   0.002920   0.021830  -0.059340
C32    1   0.471758   0.955032   0.897183  11.000000   0.069510 = 
           0.178390   0.100370   0.075100  -0.001670  -0.041510
C33    1   0.503547   0.935742   0.940924  11.000000   0.128730 = 
           0.348850   0.161150   0.160200  -0.040050  -0.071450
AFIX 33
H33A   2   0.487032   0.954197   0.962995  11.000000  -1.500000
H33B   2   0.559683   0.935121   0.944338  11.000000  -1.500000
H33C   2   0.484059   0.905690   0.943144  11.000000  -1.500000
AFIX 0
C34    1   0.533482   0.898260   0.862046  11.000000   0.126210 = 
           0.133970   0.286140   0.090480   0.018880   0.035490
AFIX 23
H34A   2   0.503899   0.871060   0.865417  11.000000  -1.200000
H34B   2   0.576787   0.900022   0.885445  11.000000  -1.200000
AFIX 0
C35    1   0.563289   0.898421   0.818686  11.000000   0.122320 = 
           0.106850   0.299860   0.010860   0.042340   0.052750
AFIX 23
H35A   2   0.603346   0.921304   0.818645  11.000000  -1.200000
H35B   2   0.586290   0.869422   0.813817  11.000000  -1.200000
AFIX 0
C36    1   0.514301   0.908802   0.745254  11.000000   0.222880 = 
           0.159230   0.247230  -0.116950   0.077370   0.005060
AFIX 23
H36A   2   0.525326   0.878494   0.736326  11.000000  -1.200000
H36B   2   0.560858   0.926670   0.743850  11.000000  -1.200000
AFIX 0
C37    1   0.450780   0.927180   0.713509  11.000000   0.229640 = 
           0.230550   0.165580  -0.130440   0.055240  -0.038190
AFIX 23
H37A   2   0.468383   0.932353   0.686013  11.000000  -1.200000
H37B   2   0.405998   0.907110   0.709407  11.000000  -1.200000
AFIX 0
C38    1   0.366732   0.987170   0.708403  11.000000   0.121700 = 
           0.249320   0.088880   0.000230   0.007560  -0.059400
AFIX 23
H38A   2   0.320581   0.968873   0.709569  11.000000  -1.200000
H38B   2   0.373383   0.990741   0.678484  11.000000  -1.200000
AFIX 0
C39    1   0.357001   1.030647   0.727308  11.000000   0.095410 = 
           0.178740   0.101210   0.068460  -0.016490  -0.032590
AFIX 23
H39A   2   0.395708   1.051537   0.719493  11.000000  -1.200000
H39B   2   0.305395   1.042496   0.716787  11.000000  -1.200000
AFIX 0
C40    1  -0.095436   1.041821   0.869069  11.000000   0.170730 = 
           0.174300   0.147240  -0.091890  -0.072420   0.072170
AFIX 33
H40A   2  -0.109026   1.031492   0.895945  11.000000  -1.500000
H40B   2  -0.123088   1.069224   0.860774  11.000000  -1.500000
H40C   2  -0.040106   1.047250   0.872178  11.000000  -1.500000
AFIX 0
C41    1  -0.117395   1.006749   0.835263  11.000000   0.065190 = 
           0.121430   0.102940  -0.039110  -0.021080   0.043710
C42    1  -0.156149   0.964069   0.844776  11.000000   0.075800 = 
           0.139900   0.097680  -0.000830   0.014630   0.052790
C43    1  -0.174380   0.954685   0.887979  11.000000   0.145860 = 
           0.204300   0.115040  -0.000430   0.023720   0.050010
AFIX 43
H43    2  -0.166750   0.974663   0.911000  11.000000  -1.200000
AFIX 0
C44    1  -0.203386   0.913447   0.889343  11.000000   0.121790 = 
           0.212800   0.143870   0.044390   0.061000   0.060290
AFIX 43
H44    2  -0.209590   0.902826   0.916465  11.000000  -1.200000
AFIX 0
C45    1  -0.225433   0.884435   0.855605  11.000000   0.092990 = 
           0.166970   0.190420   0.067750   0.048710   0.003990
AFIX 43
H45    2  -0.250829   0.857515   0.859705  11.000000  -1.200000
AFIX 0
C46    1  -0.208119   0.896894   0.813849  11.000000   0.056540 = 
           0.119800   0.150290   0.042080   0.045640   0.021580
C47    1  -0.224754   0.873657   0.771925  11.000000   0.046680 = 
           0.088260   0.197930   0.006420   0.020220   0.011790
C48    1  -0.260024   0.826499   0.773080  11.000000   0.094260 = 
           0.123380   0.300630   0.021030   0.028550  -0.023550
AFIX 33
H48A   2  -0.268312   0.819596   0.801899  11.000000  -1.500000
H48B   2  -0.224788   0.804845   0.763802  11.000000  -1.500000
H48C   2  -0.309106   0.825464   0.754264  11.000000  -1.500000
AFIX 0
C49    1  -0.220449   0.873025   0.700069  11.000000   0.138150 = 
           0.147490   0.188490  -0.077740  -0.008450  -0.017510
AFIX 23
H49A   2  -0.180345   0.850834   0.697198  11.000000  -1.200000
H49B   2  -0.271057   0.858231   0.695517  11.000000  -1.200000
AFIX 0
C50    1  -0.218154   0.909266   0.668982  11.000000   0.146440 = 
           0.182710   0.128970  -0.075450  -0.018670   0.030080
AFIX 23
H50A   2  -0.218167   0.896626   0.640528  11.000000  -1.200000
H50B   2  -0.264322   0.928007   0.668235  11.000000  -1.200000
AFIX 0
C51    1  -0.142064   0.970087   0.652571  11.000000   0.139960 = 
           0.204270   0.103850   0.009030   0.018480   0.076960
AFIX 23
H51A   2  -0.189934   0.987574   0.647177  11.000000  -1.200000
H51B   2  -0.130711   0.958248   0.625404  11.000000  -1.200000
AFIX 0
C52    1  -0.074514   0.999472   0.673584  11.000000   0.132010 = 
           0.172160   0.139010   0.053800   0.062490   0.050630
AFIX 23
H52A   2  -0.026378   0.982250   0.679200  11.000000  -1.200000
H52B   2  -0.066481   1.024931   0.655405  11.000000  -1.200000
AFIX 0
C53    1  -0.043071   1.039882   0.738613  11.000000   0.108480 = 
           0.092620   0.186170   0.047630   0.012580   0.002310
AFIX 23
H53A   2  -0.030695   1.066725   0.723375  11.000000  -1.200000
H53B   2   0.004668   1.022704   0.746428  11.000000  -1.200000
AFIX 0
C54    1  -0.076024   1.052304   0.777175  11.000000   0.089170 = 
           0.089350   0.201100  -0.011630   0.005810  -0.017380
AFIX 23
H54A   2  -0.118049   1.073894   0.769969  11.000000  -1.200000
H54B   2  -0.036032   1.065952   0.798124  11.000000  -1.200000
AFIX 0
C55    1  -0.092234   0.783856   0.663620  11.000000   0.127290 = 
           0.381820   0.289920   0.001270   0.120030   0.005800
AFIX 33
H55A   2  -0.105417   0.759570   0.681388  11.000000  -1.500000
H55B   2  -0.114154   0.778151   0.634243  11.000000  -1.500000
H55C   2  -0.113014   0.811525   0.672969  11.000000  -1.500000
AFIX 0
C56    1  -0.005685   0.787451   0.667120  11.000000   0.106960 = 
           0.154100   0.145930   0.007670   0.008130  -0.017400
C57    1   0.044496   0.750362   0.679655  11.000000   0.155040 = 
           0.090860   0.097260  -0.004080   0.022250  -0.020940
C58    1   0.037654   0.707318   0.697883  11.000000   0.201050 = 
           0.152490   0.201960   0.031190   0.031760  -0.020760
AFIX 43
H58    2  -0.012071   0.698751   0.702751  11.000000  -1.200000
AFIX 0
C59    1   0.095539   0.677547   0.708884  11.000000   0.211780 = 
           0.110760   0.192480   0.024970   0.033950   0.006940
AFIX 43
H59    2   0.083791   0.648994   0.718268  11.000000  -1.200000
AFIX 0
C60    1   0.159424   0.686854   0.706867  11.000000   0.212590 = 
           0.104140   0.161570   0.022210   0.029120   0.023790
AFIX 43
H60    2   0.201287   0.668095   0.716857  11.000000  -1.200000
AFIX 0
C61    1   0.168616   0.727737   0.688581  11.000000   0.183360 = 
           0.071530   0.068720  -0.019620   0.003770   0.020040
C62    1   0.252921   0.739159   0.685040  11.000000   0.151160 = 
           0.097110   0.096390  -0.034610  -0.005690   0.039610
C63    1   0.329588   0.713948   0.696329  11.000000   0.225710 = 
           0.130420   0.141560  -0.069270  -0.061710   0.120330
AFIX 33
H63A   2   0.319775   0.685089   0.708217  11.000000  -1.500000
H63B   2   0.364164   0.730955   0.717061  11.000000  -1.500000
H63C   2   0.353335   0.709848   0.670852  11.000000  -1.500000
AFIX 0
C64    1   0.323660   0.801611   0.657757  11.000000   0.126120 = 
           0.157200   0.122970  -0.048590   0.013940   0.008930
AFIX 23
H64A   2   0.363766   0.798273   0.682623  11.000000  -1.200000
H64B   2   0.340968   0.784261   0.634769  11.000000  -1.200000
AFIX 0
C65    1   0.324903   0.846755   0.645405  11.000000   0.142460 = 
           0.184780   0.124150   0.012500  -0.037130  -0.036750
AFIX 23
H65A   2   0.352827   0.864641   0.668559  11.000000  -1.200000
H65B   2   0.351315   0.849803   0.620387  11.000000  -1.200000
AFIX 0
C66    1   0.233962   0.905790   0.622403  11.000000   0.173950 = 
           0.117340   0.140260   0.001000  -0.015210  -0.060480
AFIX 23
H66A   2   0.238175   0.925778   0.647043  11.000000  -1.200000
H66B   2   0.271054   0.915546   0.603950  11.000000  -1.200000
AFIX 0
C67    1   0.158301   0.906895   0.599981  11.000000   0.175300 = 
           0.121640   0.168930   0.047870   0.016710  -0.016990
AFIX 23
H67A   2   0.158340   0.892337   0.572362  11.000000  -1.200000
H67B   2   0.143357   0.938078   0.594485  11.000000  -1.200000
AFIX 0
C68    1   0.022651   0.881865   0.600229  11.000000   0.124130 = 
           0.141030   0.159180   0.030830   0.006570   0.043870
AFIX 23
H68A   2  -0.000151   0.911305   0.593376  11.000000  -1.200000
H68B   2   0.020460   0.864685   0.573834  11.000000  -1.200000
AFIX 0
C69    1  -0.017941   0.859133   0.629862  11.000000   0.114180 = 
           0.128440   0.123190  -0.017240   0.008330   0.043290
AFIX 23
H69A   2  -0.070436   0.851950   0.616011  11.000000  -1.200000
H69B   2  -0.022315   0.878834   0.654005  11.000000  -1.200000
AFIX 0
C70    1  -0.097150   0.809613   0.384994  11.000000   0.169810 = 
           0.169810   0.252430   0.050510   0.049580  -0.004050
AFIX 33
H70A   2  -0.098226   0.804584   0.354746  11.000000  -1.500000
H70B   2  -0.058353   0.831936   0.394719  11.000000  -1.500000
H70C   2  -0.147565   0.819944   0.390202  11.000000  -1.500000
AFIX 0
C71    1  -0.078939   0.769982   0.406966  11.000000   0.095800 = 
           0.146750   0.175750   0.004330   0.008270   0.008850
C72    1  -0.064386   0.730557   0.378502  11.000000   0.041020 = 
           0.172210   0.110900   0.000850   0.011680  -0.037360
C73    1  -0.076237   0.729730   0.335955  11.000000   0.139720 = 
           0.211250   0.133880   0.017730  -0.022190   0.000080
AFIX 43
H73    2  -0.097093   0.754215   0.319712  11.000000  -1.200000
AFIX 0
C74    1  -0.054414   0.687698   0.315861  11.000000   0.095800 = 
           0.217360   0.122580  -0.024730   0.007750  -0.058040
AFIX 43
H74    2  -0.059083   0.687731   0.286007  11.000000  -1.200000
AFIX 0
C75    1  -0.030130   0.651676   0.334471  11.000000   0.098140 = 
           0.195400   0.144560  -0.065080   0.032260  -0.037960
AFIX 43
H75    2  -0.018380   0.625565   0.320393  11.000000  -1.200000
AFIX 0
C76    1  -0.023051   0.656443   0.380481  11.000000   0.049870 = 
           0.160020   0.122720  -0.057350   0.033800  -0.035630
C77    1   0.006738   0.617954   0.407660  11.000000   0.091220 = 
           0.121120   0.174350  -0.059720   0.033310  -0.043800
C78    1   0.031549   0.571938   0.395117  11.000000   0.072800 = 
           0.138860   0.238200  -0.095490   0.062420  -0.033560
AFIX 33
H78A   2   0.025724   0.569797   0.364337  11.000000  -1.500000
H78B   2  -0.000558   0.549580   0.406000  11.000000  -1.500000
H78C   2   0.085335   0.567030   0.406996  11.000000  -1.500000
AFIX 0
C79    1   0.035273   0.595217   0.479271  11.000000   0.164270 = 
           0.153520   0.225400   0.022350   0.038770  -0.022010
AFIX 23
H79A   2   0.076753   0.577343   0.470039  11.000000  -1.200000
H79B   2  -0.007869   0.575324   0.482778  11.000000  -1.200000
AFIX 0
C80    1   0.064316   0.617873   0.520738  11.000000   0.234760 = 
           0.202550   0.192140   0.025170   0.017320   0.002620
AFIX 23
H80A   2   0.116709   0.629377   0.520186  11.000000  -1.200000
H80B   2   0.066501   0.596426   0.544159  11.000000  -1.200000
AFIX 0
C81    1   0.015287   0.680047   0.566364  11.000000   0.242390 = 
           0.276640   0.118560  -0.003970   0.031380  -0.024970
AFIX 23
H81A   2   0.069826   0.686326   0.576975  11.000000  -1.200000
H81B   2  -0.005092   0.661562   0.587612  11.000000  -1.200000
AFIX 0
C82    1  -0.026968   0.721534   0.561836  11.000000   0.191650 = 
           0.273920   0.113410  -0.048740   0.073860  -0.042120
AFIX 23
H82A   2  -0.078891   0.716229   0.569048  11.000000  -1.200000
H82B   2  -0.000982   0.742715   0.582714  11.000000  -1.200000
AFIX 0
C83    1  -0.073521   0.777038   0.515896  11.000000   0.181100 = 
           0.184210   0.202330  -0.088820   0.064150  -0.006000
AFIX 23
H83A   2  -0.051231   0.799386   0.536670  11.000000  -1.200000
H83B   2  -0.126494   0.771430   0.521345  11.000000  -1.200000
AFIX 0
C84    1  -0.079155   0.797333   0.474088  11.000000   0.097550 = 
           0.149650   0.221430  -0.063000   0.044550  -0.017670
AFIX 23
H84A   2  -0.129171   0.812410   0.466827  11.000000  -1.200000
H84B   2  -0.037796   0.819334   0.473600  11.000000  -1.200000
AFIX 0
C85    1   0.120275   0.729993   0.290371  11.000000   0.153460 = 
           0.193570   0.249730   0.017250  -0.031660  -0.060060
AFIX 33
H85A   2   0.072653   0.742625   0.297470  11.000000  -1.500000
H85B   2   0.124819   0.699244   0.299833  11.000000  -1.500000
H85C   2   0.119534   0.731174   0.259796  11.000000  -1.500000
AFIX 0
C86    1   0.183883   0.754579   0.310716  11.000000   0.099260 = 
           0.112090   0.110780   0.040270  -0.031110  -0.008060
C87    1   0.264832   0.745472   0.307654  11.000000   0.103170 = 
           0.101380   0.070550   0.046100  -0.000600   0.012590
C88    1   0.294467   0.705950   0.284751  11.000000   0.188140 = 
           0.175770   0.105440   0.040930   0.052410   0.034490
AFIX 43
H88    2   0.256056   0.686037   0.272387  11.000000  -1.200000
AFIX 0
C89    1   0.364419   0.695567   0.279696  11.000000   0.197040 = 
           0.173830   0.156350   0.001320   0.074970   0.049790
AFIX 43
H89    2   0.377473   0.670646   0.264304  11.000000  -1.200000
AFIX 0
C90    1   0.421669   0.728005   0.301292  11.000000   0.196110 = 
           0.192770   0.120970   0.050980   0.080600   0.026450
AFIX 43
H90    2   0.474355   0.724320   0.299007  11.000000  -1.200000
AFIX 0
C91    1   0.399364   0.763726   0.324833  11.000000   0.075670 = 
           0.157300   0.092420   0.077510   0.037810   0.017580
C92    1   0.445969   0.798839   0.350710  11.000000   0.121830 = 
           0.156020   0.116130   0.088310   0.026800   0.022300
C93    1   0.536174   0.791604   0.347994  11.000000   0.088410 = 
           0.221260   0.164180   0.107460   0.005100  -0.009550
AFIX 137
H93A   2   0.554782   0.815886   0.332065  11.000000  -1.500000
H93B   2   0.543115   0.763601   0.333774  11.000000  -1.500000
H93C   2   0.565163   0.790951   0.376500  11.000000  -1.500000
AFIX 0
C94    1   0.463952   0.858850   0.397080  11.000000   0.176850 = 
           0.189600   0.137790   0.067900   0.018290  -0.055720
AFIX 23
H94A   2   0.485857   0.880579   0.379134  11.000000  -1.200000
H94B   2   0.506371   0.843674   0.415186  11.000000  -1.200000
AFIX 0
C95    1   0.411694   0.880641   0.422919  11.000000   0.200460 = 
           0.209100   0.193110   0.015230   0.003320  -0.054930
AFIX 23
H95A   2   0.406483   0.861939   0.447634  11.000000  -1.200000
H95B   2   0.433970   0.909253   0.433385  11.000000  -1.200000
AFIX 0
C96    1   0.285201   0.907604   0.415691  11.000000   0.228280 = 
           0.143740   0.221790  -0.025650   0.019810  -0.021520
AFIX 23
H96A   2   0.303340   0.937124   0.425952  11.000000  -1.200000
H96B   2   0.273087   0.890517   0.440168  11.000000  -1.200000
AFIX 0
C97    1   0.216985   0.912538   0.385894  11.000000   0.291710 = 
           0.099290   0.185470   0.014710   0.005690   0.034110
AFIX 23
H97A   2   0.175517   0.927330   0.398303  11.000000  -1.200000
H97B   2   0.226541   0.928545   0.360279  11.000000  -1.200000
AFIX 0
C98    1   0.127103   0.863827   0.353334  11.000000   0.147050 = 
           0.161560   0.131550   0.028900   0.077170   0.056340
AFIX 23
H98A   2   0.125519   0.880857   0.326888  11.000000  -1.200000
H98B   2   0.088007   0.876401   0.369120  11.000000  -1.200000
AFIX 0
C99    1   0.106605   0.816420   0.342489  11.000000   0.094500 = 
           0.200300   0.123430   0.044770   0.011360   0.008320
AFIX 23
H99A   2   0.092122   0.800726   0.367204  11.000000  -1.200000
H99B   2   0.063314   0.814786   0.319072  11.000000  -1.200000
AFIX 0
C100   1   0.343914   0.674334   0.390830  11.000000   0.146230 = 
           0.109000   0.077890   0.034160  -0.021220  -0.024690
AFIX 33
H10C   2   0.308399   0.651397   0.378435  11.000000  -1.500000
H10D   2   0.390703   0.673385   0.377744  11.000000  -1.500000
H10E   2   0.319635   0.703322   0.385940  11.000000  -1.500000
AFIX 0
C101   1   0.364348   0.666318   0.438542  11.000000   0.061660 = 
           0.068500   0.067000   0.013150  -0.007340   0.000600
C102   1   0.330537   0.625980   0.458257  11.000000   0.052350 = 
           0.073270   0.061460   0.005660   0.001660  -0.006940
C103   1   0.281921   0.594493   0.433711  11.000000   0.069700 = 
           0.085170   0.079900   0.011940  -0.018740  -0.013390
AFIX 43
H103   2   0.264433   0.599089   0.404614  11.000000  -1.200000
AFIX 0
C104   1   0.261374   0.556494   0.454768  11.000000   0.086970 = 
           0.075230   0.099230  -0.003810  -0.010380  -0.013950
AFIX 43
H104   2   0.230098   0.534517   0.439771  11.000000  -1.200000
AFIX 0
C105   1   0.288005   0.551124   0.499134  11.000000   0.085630 = 
           0.056880   0.093060   0.010700  -0.002060  -0.008480
AFIX 43
H105   2   0.273188   0.526326   0.514105  11.000000  -1.200000
AFIX 0
C106   1   0.336782   0.583863   0.519632  11.000000   0.046620 = 
           0.057800   0.063440   0.005200   0.010470  -0.000760
C107   1   0.369919   0.582519   0.565139  11.000000   0.058710 = 
           0.054890   0.065080   0.007040   0.018760   0.004550
C108   1   0.353636   0.542648   0.593235  11.000000   0.099310 = 
           0.070020   0.073780   0.015110   0.031350   0.001220
AFIX 33
H10F   2   0.322222   0.520831   0.575978  11.000000  -1.500000
H10G   2   0.326193   0.552959   0.615811  11.000000  -1.500000
H10H   2   0.402263   0.529102   0.605569  11.000000  -1.500000
AFIX 0
C109   1   0.445637   0.621921   0.623010  11.000000   0.080670 = 
           0.079960   0.059580   0.001390   0.015560   0.003620
AFIX 23
H10A   2   0.467174   0.593359   0.634089  11.000000  -1.200000
H10B   2   0.406260   0.631143   0.640262  11.000000  -1.200000
AFIX 0
C110   1   0.508678   0.656067   0.626604  11.000000   0.065810 = 
           0.102880   0.065350   0.001160   0.008150  -0.002720
AFIX 23
H11G   2   0.522780   0.665534   0.656269  11.000000  -1.200000
H11H   2   0.554807   0.643845   0.616558  11.000000  -1.200000
AFIX 0
C111   1   0.535325   0.729505   0.599609  11.000000   0.086760 = 
           0.086060   0.077730  -0.009790   0.002090  -0.015980
AFIX 23
H11I   2   0.584358   0.717274   0.593180  11.000000  -1.200000
H11J   2   0.544972   0.744113   0.627488  11.000000  -1.200000
AFIX 0
C112   1   0.503577   0.761917   0.566483  11.000000   0.084780 = 
           0.061340   0.104750  -0.016750   0.004390  -0.013200
AFIX 23
H11A   2   0.455112   0.774783   0.573060  11.000000  -1.200000
H11B   2   0.540624   0.786086   0.564451  11.000000  -1.200000
AFIX 0
C113   1   0.461463   0.762454   0.489522  11.000000   0.058770 = 
           0.066820   0.101910   0.025710   0.022470  -0.009890
AFIX 23
H11C   2   0.498919   0.785458   0.484477  11.000000  -1.200000
H11D   2   0.412205   0.776858   0.492610  11.000000  -1.200000
AFIX 0
C114   1   0.450407   0.728740   0.452904  11.000000   0.081840 = 
           0.069390   0.080100   0.023700   0.009230  -0.002930
AFIX 23
H11E   2   0.420695   0.742452   0.427611  11.000000  -1.200000
H11F   2   0.501010   0.719842   0.445832  11.000000  -1.200000
AFIX 0
Co1    6   0.434436   0.970153   0.803355  11.000000   0.041110 = 
           0.060560   0.077150  -0.004120   0.015290  -0.006450
Co2    6  -0.146073   0.958251   0.751070  11.000000   0.045050 = 
           0.070070   0.078810  -0.007710   0.011410   0.008410
Co3    6   0.150514   0.819722   0.650673  11.000000   0.079590 = 
           0.073820   0.054430  -0.010030   0.016840   0.015050
Co4    6  -0.026020   0.695753   0.466329  11.000000   0.067570 = 
           0.116770   0.089570  -0.034280   0.034280  -0.037870
Co5    6   0.288923   0.822399   0.357566  11.000000   0.067400 = 
           0.098720   0.071190   0.034940   0.019110  -0.006800
Co6    6   0.426172   0.670267   0.532631  11.000000   0.043790 = 
           0.057800   0.060180   0.002080   0.010800  -0.000760
Fe1    5   0.629081   1.067837   0.748216  11.000000   0.043580 = 
           0.058130   0.051820   0.006010   0.012100  -0.000180
Fe2    5   0.149876   0.930467   0.774887  11.000000   0.039550 = 
           0.057580   0.074320  -0.013140   0.014940  -0.004710
Fe3    5   0.215824   0.788750   0.502897  11.000000   0.046890 = 
           0.059070   0.056130   0.001420   0.010520   0.000350
Fe4    5   0.700354   0.662676   0.499436  11.000000   0.059100 = 
           0.067960   0.084140  -0.005520   0.033550  -0.010030
N1     3   0.537551   1.005524   0.801137  11.000000   0.042710 = 
           0.071600   0.057490   0.002290   0.009770  -0.006410
N2     3   0.529746   1.036275   0.664760  11.000000   0.091750 = 
           0.142530   0.066030  -0.007380  -0.001370  -0.006820
N4     3   0.737399   1.097186   0.830112  11.000000   0.063200 = 
           0.104730   0.072390  -0.009630   0.012440  -0.013160
N5     3   0.507789   1.140580   0.760678  11.000000   0.080920 = 
           0.093000   0.108160   0.000400   0.018930   0.034800
N6     3   0.748088   0.993382   0.737280  11.000000   0.048820 = 
           0.084840   0.080510  -0.003800   0.009580  -0.001100
N7     3   0.331057   0.933327   0.794245  11.000000   0.047100 = 
           0.079580   0.117930  -0.010930   0.016390  -0.013000
N8     3   0.148978   1.000458   0.702628  11.000000   0.089130 = 
           0.106710   0.145970   0.039850   0.028300   0.007580
N9     3  -0.031456   0.932026   0.759623  11.000000   0.040130 = 
           0.076580   0.080860   0.008200   0.023850   0.003900
N10    3   0.159520   0.861904   0.849045  11.000000   0.083290 = 
           0.097980   0.077720  -0.004350  -0.005230  -0.003220
N11    3   0.154540   0.854781   0.707980  11.000000   0.086740 = 
           0.070660   0.068770  -0.009040   0.010650   0.020450
N12    3   0.141487   1.009679   0.837640  11.000000   0.118330 = 
           0.114560   0.170490  -0.071400   0.048220  -0.017610
N13    3   0.277809   0.790791   0.415666  11.000000   0.080970 = 
           0.109680   0.076360   0.034040   0.030570   0.019410
N14    3   0.089022   0.720984   0.471707  11.000000   0.058470 = 
           0.119650   0.095600  -0.017950   0.020630  -0.027500
N15    3   0.149581   0.795748   0.587340  11.000000   0.093930 = 
           0.085730   0.062500  -0.001950   0.018420   0.006090
N16    3   0.342278   0.859498   0.533821  11.000000   0.096890 = 
           0.091530   0.163980  -0.011100   0.017500  -0.040540
N17    3   0.327721   0.710923   0.538118  11.000000   0.048220 = 
           0.073370   0.075600   0.006910   0.017050   0.009390
N18    3   0.105597   0.865076   0.468780  11.000000   0.095420 = 
           0.095400   0.141930   0.015080   0.027680   0.035320
N20    3   0.631617   0.684232   0.406191  11.000000   0.139080 = 
           0.082090   0.096410   0.004100   0.005800  -0.018640
N21    3   0.537354   0.645537   0.524614  11.000000   0.043300 = 
           0.064000   0.075710  -0.002110   0.016410   0.001230
N22    3   0.779834   0.653515   0.593500  11.000000   0.151980 = 
           0.197830   0.122970   0.048890  -0.017760  -0.075000
N23    3   0.715573   0.561789   0.480641  11.000000   0.115220 = 
           0.072850   0.146970  -0.001720   0.052890  -0.000660
N24    3   0.688736   0.762639   0.519670  11.000000   0.151770 = 
           0.085500   0.185520  -0.033780   0.036460  -0.015910
N25    3   0.366365   1.025610   0.773288  11.000000   0.048470 = 
           0.109540   0.084360   0.028200   0.006670   0.000250
N26    3   0.400793   1.008142   0.853787  11.000000   0.056560 = 
           0.086120   0.069330  -0.003910   0.014980  -0.016160
N27    3   0.483656   0.937812   0.861589  11.000000   0.048220 = 
           0.109050   0.155160   0.065680   0.018170   0.003110
N28    3  -0.206397   0.893981   0.743133  11.000000   0.042650 = 
           0.096920   0.146760  -0.033250   0.014420   0.000030
N29    3  -0.172426   0.937676   0.811262  11.000000   0.057230 = 
           0.102030   0.098670   0.010250   0.019110   0.022570
N30    3  -0.106340   1.010905   0.795234  11.000000   0.053560 = 
           0.084090   0.129050  -0.018600   0.000670   0.015040
N31    3   0.021176   0.818547   0.645291  11.000000   0.094340 = 
           0.086490   0.089010  -0.023730   0.027540   0.020700
N32    3   0.117157   0.758573   0.676851  11.000000   0.128880 = 
           0.072720   0.063030  -0.015900   0.004670   0.008100
N33    3   0.256398   0.779901   0.668045  11.000000   0.102010 = 
           0.108930   0.064380  -0.030630   0.007400   0.030690
N34    3  -0.071849   0.762238   0.444300  11.000000   0.079070 = 
           0.122900   0.153740  -0.036920   0.011380  -0.031500
N35    3  -0.041075   0.694014   0.399391  11.000000   0.057040 = 
           0.140750   0.111230  -0.029890   0.019140  -0.027470
N36    3   0.009806   0.628865   0.447828  11.000000   0.094880 = 
           0.106000   0.150500  -0.031140   0.037390  -0.038390
N37    3   0.174747   0.797584   0.330195  11.000000   0.092040 = 
           0.143750   0.072290   0.009880   0.036520  -0.009740
N38    3   0.320113   0.768045   0.322871  11.000000   0.119220 = 
           0.159780   0.092370   0.051920   0.033970   0.019480
N39    3   0.415272   0.827251   0.371443  11.000000   0.125170 = 
           0.194230   0.134690   0.074680   0.021610  -0.025310
N40    3   0.409227   0.689455   0.465318  11.000000   0.052230 = 
           0.067400   0.065780   0.010780   0.011720  -0.002610
N41    3   0.356477   0.620083   0.499016  11.000000   0.039390 = 
           0.062620   0.055150   0.005800   0.005670   0.002380
N42    3   0.409078   0.616263   0.578031  11.000000   0.049100 = 
           0.067000   0.053740   0.003800   0.013600   0.000790
O1     4   0.433635   0.965644   0.731461  11.000000   0.096570 = 
           0.188010   0.091370  -0.049180   0.038010  -0.045900
O2     4   0.502899   0.906995   0.786865  11.000000   0.094640 = 
           0.091360   0.251540  -0.048590   0.053820  -0.002860
O3     4  -0.150129   0.935762   0.680403  11.000000   0.110380 = 
           0.153280   0.091470  -0.024120   0.003020   0.036140
O4     4  -0.098626   1.013982   0.712444  11.000000   0.084200 = 
           0.101010   0.136500   0.034000   0.023820   0.028590
O5     4   0.101636   0.886104   0.620997  11.000000   0.136690 = 
           0.085110   0.090770   0.005440  -0.006190   0.006770
O6     4   0.250167   0.861144   0.636067  11.000000   0.127600 = 
           0.123970   0.117220  -0.017750   0.048780  -0.011450
O7     4  -0.034295   0.740084   0.524484  11.000000   0.143870 = 
           0.180970   0.133990  -0.072030   0.057130  -0.052400
O8     4   0.010629   0.655737   0.527686  11.000000   0.147230 = 
           0.211250   0.117110   0.018140   0.026270  -0.032250
O9     4   0.202032   0.869072   0.378217  11.000000   0.197810 = 
           0.089270   0.109980   0.011790   0.030040   0.020990
O10    4   0.340007   0.887683   0.399821  11.000000   0.199710 = 
           0.174010   0.114670   0.024050   0.036480  -0.071430
O11    4   0.489953   0.736849   0.526986  11.000000   0.058520 = 
           0.061070   0.082970  -0.000760   0.016620  -0.006190
O12    4   0.477991   0.693692   0.600038  11.000000   0.063340 = 
           0.073000   0.063720  -0.005460   0.002280  -0.002280
O13    4   0.123156   0.024193   0.003093  11.000000   0.293480 = 
           0.323480   0.358980  -0.055760   0.076810   0.034620
O14    4   0.011087   0.073987   0.581437  11.000000   0.371920 = 
           0.315490   0.387850   0.043070   0.038070   0.055580
O15    4   0.113379   0.085853   0.668444  11.000000   0.245150 = 
           0.203040   0.320700   0.121840   0.015420   0.000660
O16    4   0.105922   0.107986   0.828667  11.000000   0.122370 = 
           0.230880   0.312330   0.033150   0.015790  -0.016820
O17    4   0.121443   0.047026   0.920145  11.000000   0.293520 = 
           0.293290   0.359720  -0.092460   0.021340  -0.046260
O18    4   0.395396   0.207562   0.768273  11.000000   0.137680 = 
           0.129140   0.135280  -0.017770  -0.008480   0.052570
O19    4   0.788262   0.151604   0.907237  11.000000   0.188830 = 
           0.354950   0.228850  -0.082260   0.001830  -0.008530
O20    4   0.929825   0.643799   0.754898  11.000000   0.133070 = 
           0.212930   0.313900  -0.035580   0.040270   0.019140
O21    4   0.586361   0.657521   0.147842  11.000000   0.227160 = 
           0.234320   0.230390   0.074500  -0.020130   0.034010
O22    4   0.539952   0.703428   0.220235  11.000000   0.185540 = 
           0.175030   0.229360   0.057000   0.043170  -0.010270
O23    4   0.727169   0.785810   0.174678  11.000000   0.198120 = 
           0.234790   0.219530  -0.013950   0.026020   0.002970
O24    4   0.835976   0.779290   0.245096  11.000000   0.178670 = 
           0.209650   0.156010   0.040150   0.029570  -0.033390
O25    4   0.725528   0.794938   0.299948  11.000000   0.174810 = 
           0.180570   0.166210   0.038780   0.005130  -0.008560
O26    4   0.736338   0.877783   0.343455  11.000000   0.397260 = 
           0.258440   0.370320   0.074240   0.009380   0.042050
PART 1
O27    4   0.733972   0.753430   0.381445  21.000000   0.057010 = 
           0.147840   0.136890   0.068390   0.034020  -0.010530
PART 2
O28    4   0.715657   0.818938   0.434663 -21.000000   0.102670 = 
           0.209200   0.157150   0.041470  -0.004240   0.016440
PART 0
O29    4   0.486796   0.893127   0.572034  11.000000   0.406740 = 
           0.349360   0.530320  -0.043940   0.009550  -0.084720
O30    4   0.705976   0.796490   0.621374  11.000000   0.280950 = 
           0.234520   0.330150  -0.075860  -0.076480  -0.033220
HKLF 4
END 
HKLF 4
REM  a in P2(1)/c
REM R1=  0.0742 for   9665 Fo > 4sig(Fo)  and  0.1748 for all  26036 data
REM   1767 parameters refined using   2768 restraints

 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)+(0.0814P)²+0.0000P] 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_number_reflns         26036
_refine_ls_number_parameters     1767
_refine_ls_number_restraints     2768
_refine_ls_R_factor_all          0.1748
_refine_ls_R_factor_gt           0.0742
_refine_ls_wR_factor_ref         0.2116
_refine_ls_wR_factor_gt          0.1831
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.003
_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
N19 N 0.8608(5) 0.6766(3) 0.4718(3) 0.109(3) Uani 1 1 d U . .
N3 N 0.7086(4) 1.1353(3) 0.6956(2) 0.087(2) Uani 1 1 d U . .
C1 C 0.5746(4) 1.0282(3) 0.7820(2) 0.051(2) Uani 1 1 d U . .
C2 C 0.5655(5) 1.0496(3) 0.6966(3) 0.068(2) Uani 1 1 d U . .
C3 C 0.6808(5) 1.1092(3) 0.7158(3) 0.065(2) Uani 1 1 d U . .
C4 C 0.6965(4) 1.0856(3) 0.7991(3) 0.053(2) Uani 1 1 d U . .
C5 C 0.5524(5) 1.1145(3) 0.7557(3) 0.070(2) Uani 1 1 d U . .
C6 C 0.7013(5) 1.0211(3) 0.7412(2) 0.057(2) Uani 1 1 d U . .
C7 C 0.2651(5) 0.9319(3) 0.7879(3) 0.069(2) Uani 1 1 d U . .
C8 C 0.1495(5) 0.9737(3) 0.7293(4) 0.083(3) Uani 1 1 d U . .
C9 C 0.0342(5) 0.9304(3) 0.7641(3) 0.056(2) Uani 1 1 d U . .
C10 C 0.1550(4) 0.8875(3) 0.8203(3) 0.060(2) Uani 1 1 d U . .
C11 C 0.1521(4) 0.8825(3) 0.7340(3) 0.059(2) Uani 1 1 d U . .
C12 C 0.1467(5) 0.9796(3) 0.8144(4) 0.092(3) Uani 1 1 d U . .
C13 C 0.2560(4) 0.7881(3) 0.4484(3) 0.062(2) Uani 1 1 d U . .
C14 C 0.1363(5) 0.7463(3) 0.4820(3) 0.062(2) Uani 1 1 d U . .
C15 C 0.1741(5) 0.7925(3) 0.5554(3) 0.063(2) Uani 1 1 d U . .
C16 C 0.2963(5) 0.8337(3) 0.5238(3) 0.076(3) Uani 1 1 d U . .
C17 C 0.2869(4) 0.7398(3) 0.5258(3) 0.052(2) Uani 1 1 d U . .
C18 C 0.1449(5) 0.8360(3) 0.4814(3) 0.075(3) Uani 1 1 d U . .
C19 C 0.7993(6) 0.6723(3) 0.4816(3) 0.085(3) Uani 1 1 d U . .
C20 C 0.6565(5) 0.6746(3) 0.4416(3) 0.079(3) Uani 1 1 d U . .
C21 C 0.5987(5) 0.6514(3) 0.5163(3) 0.061(2) Uani 1 1 d U . .
C22 C 0.7505(6) 0.6555(4) 0.5570(4) 0.099(3) Uani 1 1 d U . .
C23 C 0.7084(5) 0.5999(3) 0.4876(3) 0.081(3) Uani 1 1 d U . .
C24 C 0.6919(6) 0.7250(4) 0.5119(4) 0.094(3) Uani 1 1 d U . .
C25 C 0.2916(7) 1.0955(4) 0.7832(5) 0.184(6) Uani 1 1 d U . .
H25A H 0.2771 1.1103 0.8080 0.277 Uiso 1 1 calc R . .
H25B H 0.2453 1.0874 0.7639 0.277 Uiso 1 1 calc R . .
H25C H 0.3231 1.1154 0.7689 0.277 Uiso 1 1 calc R . .
C26 C 0.3391(6) 1.0522(4) 0.7977(4) 0.092(3) Uani 1 1 d U . .
C27 C 0.3562(6) 1.0440(4) 0.8442(4) 0.089(3) Uani 1 1 d U . .
C28 C 0.3270(7) 1.0718(4) 0.8739(5) 0.144(4) Uani 1 1 d DU . .
H28 H 0.2941 1.0965 0.8677 0.172 Uiso 1 1 calc R . .
C29 C 0.3563(9) 1.0555(5) 0.9143(5) 0.156(5) Uani 1 1 d DU . .
H29 H 0.3413 1.0738 0.9356 0.188 Uiso 1 1 calc R . .
C30 C 0.3987(9) 1.0219(5) 0.9311(4) 0.155(5) Uani 1 1 d U . .
H30 H 0.4116 1.0153 0.9602 0.186 Uiso 1 1 calc R . .
C31 C 0.4235(7) 0.9950(5) 0.8933(4) 0.106(3) Uani 1 1 d U . .
C32 C 0.4718(7) 0.9550(5) 0.8972(4) 0.118(3) Uani 1 1 d U . .
C33 C 0.5035(7) 0.9357(5) 0.9409(4) 0.219(7) Uani 1 1 d U . .
H33A H 0.4870 0.9542 0.9630 0.329 Uiso 1 1 calc R . .
H33B H 0.5597 0.9351 0.9443 0.329 Uiso 1 1 calc R . .
H33C H 0.4841 0.9057 0.9431 0.329 Uiso 1 1 calc R . .
C34 C 0.5335(8) 0.8983(5) 0.8620(5) 0.183(5) Uani 1 1 d U . .
H34A H 0.5039 0.8711 0.8654 0.220 Uiso 1 1 calc R . .
H34B H 0.5768 0.9000 0.8854 0.220 Uiso 1 1 calc R . .
C35 C 0.5633(8) 0.8984(5) 0.8187(6) 0.175(5) Uani 1 1 d U . .
H35A H 0.6033 0.9213 0.8186 0.210 Uiso 1 1 calc R . .
H35B H 0.5863 0.8694 0.8138 0.210 Uiso 1 1 calc R . .
C36 C 0.5143(11) 0.9088(5) 0.7453(6) 0.205(6) Uani 1 1 d DU . .
H36A H 0.5253 0.8785 0.7363 0.247 Uiso 1 1 calc R . .
H36B H 0.5609 0.9267 0.7438 0.247 Uiso 1 1 calc R . .
C37 C 0.4508(10) 0.9272(6) 0.7135(5) 0.206(6) Uani 1 1 d DU . .
H37A H 0.4684 0.9324 0.6860 0.247 Uiso 1 1 calc R . .
H37B H 0.4060 0.9071 0.7094 0.247 Uiso 1 1 calc R . .
C38 C 0.3667(8) 0.9872(6) 0.7084(4) 0.154(4) Uani 1 1 d U . .
H38A H 0.3206 0.9689 0.7096 0.185 Uiso 1 1 calc R . .
H38B H 0.3734 0.9907 0.6785 0.185 Uiso 1 1 calc R . .
C39 C 0.3570(7) 1.0306(5) 0.7273(4) 0.128(4) Uani 1 1 d U . .
H39A H 0.3957 1.0515 0.7195 0.154 Uiso 1 1 calc R . .
H39B H 0.3054 1.0425 0.7168 0.154 Uiso 1 1 calc R . .
C40 C -0.0954(7) 1.0418(4) 0.8691(4) 0.174(5) Uani 1 1 d U . .
H40A H -0.1090 1.0315 0.8959 0.261 Uiso 1 1 calc R . .
H40B H -0.1231 1.0692 0.8608 0.261 Uiso 1 1 calc R . .
H40C H -0.0401 1.0473 0.8722 0.261 Uiso 1 1 calc R . .
C41 C -0.1174(6) 1.0067(4) 0.8353(4) 0.100(3) Uani 1 1 d U . .
C42 C -0.1561(6) 0.9641(5) 0.8448(4) 0.104(3) Uani 1 1 d U . .
C43 C -0.1744(8) 0.9547(5) 0.8880(5) 0.155(5) Uani 1 1 d DU . .
H43 H -0.1667 0.9747 0.9110 0.186 Uiso 1 1 calc R . .
C44 C -0.2034(9) 0.9134(6) 0.8893(5) 0.155(5) Uani 1 1 d DU . .
H44 H -0.2096 0.9028 0.9165 0.186 Uiso 1 1 calc R . .
C45 C -0.2254(7) 0.8844(5) 0.8556(5) 0.147(4) Uani 1 1 d U . .
H45 H -0.2508 0.8575 0.8597 0.177 Uiso 1 1 calc R . .
C46 C -0.2081(6) 0.8969(4) 0.8138(5) 0.106(3) Uani 1 1 d U . .
C47 C -0.2248(6) 0.8737(4) 0.7719(5) 0.111(3) Uani 1 1 d U . .
C48 C -0.2600(6) 0.8265(4) 0.7731(5) 0.173(5) Uani 1 1 d U . .
H48A H -0.2683 0.8196 0.8019 0.259 Uiso 1 1 calc R . .
H48B H -0.2248 0.8048 0.7638 0.259 Uiso 1 1 calc R . .
H48C H -0.3091 0.8255 0.7543 0.259 Uiso 1 1 calc R . .
C49 C -0.2204(8) 0.8730(5) 0.7001(5) 0.161(5) Uani 1 1 d U . .
H49A H -0.1803 0.8508 0.6972 0.194 Uiso 1 1 calc R . .
H49B H -0.2711 0.8582 0.6955 0.194 Uiso 1 1 calc R . .
C50 C -0.2182(9) 0.9093(5) 0.6690(4) 0.157(4) Uani 1 1 d U . .
H50A H -0.2182 0.8966 0.6405 0.188 Uiso 1 1 calc R . .
H50B H -0.2643 0.9280 0.6682 0.188 Uiso 1 1 calc R . .
C51 C -0.1421(8) 0.9701(5) 0.6526(4) 0.149(4) Uani 1 1 d U . .
H51A H -0.1899 0.9876 0.6472 0.179 Uiso 1 1 calc R . .
H51B H -0.1307 0.9582 0.6254 0.179 Uiso 1 1 calc R . .
C52 C -0.0745(7) 0.9995(4) 0.6736(4) 0.143(4) Uani 1 1 d U . .
H52A H -0.0264 0.9823 0.6792 0.172 Uiso 1 1 calc R . .
H52B H -0.0665 1.0249 0.6554 0.172 Uiso 1 1 calc R . .
C53 C -0.0431(7) 1.0399(4) 0.7386(5) 0.130(4) Uani 1 1 d U . .
H53A H -0.0307 1.0667 0.7234 0.156 Uiso 1 1 calc R . .
H53B H 0.0047 1.0227 0.7464 0.156 Uiso 1 1 calc R . .
C54 C -0.0760(6) 1.0523(4) 0.7772(4) 0.128(4) Uani 1 1 d U . .
H54A H -0.1180 1.0739 0.7700 0.154 Uiso 1 1 calc R . .
H54B H -0.0360 1.0660 0.7981 0.154 Uiso 1 1 calc R . .
C55 C -0.0922(8) 0.7839(6) 0.6636(6) 0.257(8) Uani 1 1 d U . .
H55A H -0.1054 0.7596 0.6814 0.386 Uiso 1 1 calc R . .
H55B H -0.1142 0.7782 0.6342 0.386 Uiso 1 1 calc R . .
H55C H -0.1130 0.8115 0.6730 0.386 Uiso 1 1 calc R . .
C56 C -0.0057(8) 0.7875(5) 0.6671(5) 0.137(4) Uani 1 1 d U . .
C57 C 0.0445(9) 0.7504(4) 0.6797(4) 0.114(3) Uani 1 1 d U . .
C58 C 0.0377(10) 0.7073(6) 0.6979(5) 0.185(6) Uani 1 1 d U . .
H58 H -0.0121 0.6988 0.7028 0.222 Uiso 1 1 calc R . .
C59 C 0.0955(11) 0.6775(6) 0.7089(6) 0.171(6) Uani 1 1 d U . .
H59 H 0.0838 0.6490 0.7183 0.206 Uiso 1 1 calc R . .
C60 C 0.1594(10) 0.6869(5) 0.7069(5) 0.159(5) Uani 1 1 d U . .
H60 H 0.2013 0.6681 0.7169 0.191 Uiso 1 1 calc R . .
C61 C 0.1686(9) 0.7277(4) 0.6886(4) 0.109(3) Uani 1 1 d U . .
C62 C 0.2529(8) 0.7392(4) 0.6850(4) 0.117(3) Uani 1 1 d U . .
C63 C 0.3296(8) 0.7139(4) 0.6963(4) 0.175(6) Uani 1 1 d U . .
H63A H 0.3198 0.6851 0.7082 0.262 Uiso 1 1 calc R . .
H63B H 0.3642 0.7310 0.7171 0.262 Uiso 1 1 calc R . .
H63C H 0.3533 0.7098 0.6709 0.262 Uiso 1 1 calc R . .
C64 C 0.3237(7) 0.8016(4) 0.6578(4) 0.136(4) Uani 1 1 d DU . .
H64A H 0.3638 0.7983 0.6826 0.163 Uiso 1 1 calc R . .
H64B H 0.3410 0.7843 0.6348 0.163 Uiso 1 1 calc R . .
C65 C 0.3249(8) 0.8468(5) 0.6454(4) 0.156(5) Uani 1 1 d U . .
H65A H 0.3528 0.8646 0.6686 0.187 Uiso 1 1 calc R . .
H65B H 0.3513 0.8498 0.6204 0.187 Uiso 1 1 calc R . .
C66 C 0.2340(8) 0.9058(5) 0.6224(4) 0.148(4) Uani 1 1 d U . .
H66A H 0.2382 0.9258 0.6470 0.177 Uiso 1 1 calc R . .
H66B H 0.2711 0.9155 0.6039 0.177 Uiso 1 1 calc R . .
C67 C 0.1583(9) 0.9069(4) 0.6000(5) 0.156(5) Uani 1 1 d U . .
H67A H 0.1583 0.8923 0.5724 0.187 Uiso 1 1 calc R . .
H67B H 0.1434 0.9381 0.5945 0.187 Uiso 1 1 calc R . .
C68 C 0.0227(7) 0.8819(4) 0.6002(5) 0.143(4) Uani 1 1 d U . .
H68A H -0.0002 0.9113 0.5934 0.171 Uiso 1 1 calc R . .
H68B H 0.0205 0.8647 0.5738 0.171 Uiso 1 1 calc R . .
C69 C -0.0179(7) 0.8591(4) 0.6299(4) 0.123(4) Uani 1 1 d U . .
H69A H -0.0704 0.8519 0.6160 0.147 Uiso 1 1 calc R . .
H69B H -0.0223 0.8788 0.6540 0.147 Uiso 1 1 calc R . .
C70 C -0.0972(9) 0.8096(5) 0.3850(5) 0.195(6) Uani 1 1 d U . .
H70A H -0.0982 0.8046 0.3547 0.293 Uiso 1 1 calc R . .
H70B H -0.0584 0.8319 0.3947 0.293 Uiso 1 1 calc R . .
H70C H -0.1476 0.8199 0.3902 0.293 Uiso 1 1 calc R . .
C71 C -0.0789(8) 0.7700(6) 0.4070(6) 0.141(4) Uani 1 1 d U . .
C72 C -0.0644(6) 0.7306(5) 0.3785(5) 0.108(3) Uani 1 1 d U . .
C73 C -0.0762(8) 0.7297(6) 0.3360(5) 0.166(5) Uani 1 1 d DU . .
H73 H -0.0971 0.7542 0.3197 0.199 Uiso 1 1 calc R . .
C74 C -0.0544(8) 0.6877(6) 0.3159(5) 0.146(5) Uani 1 1 d DU . .
H74 H -0.0591 0.6877 0.2860 0.175 Uiso 1 1 calc R . .
C75 C -0.0301(8) 0.6517(5) 0.3345(5) 0.145(4) Uani 1 1 d U . .
H75 H -0.0184 0.6256 0.3204 0.174 Uiso 1 1 calc R . .
C76 C -0.0231(6) 0.6564(5) 0.3805(4) 0.109(3) Uani 1 1 d U . .
C77 C 0.0067(7) 0.6180(5) 0.4077(5) 0.128(3) Uani 1 1 d U . .
C78 C 0.0315(6) 0.5719(4) 0.3951(4) 0.146(5) Uani 1 1 d U . .
H78A H 0.0257 0.5698 0.3643 0.219 Uiso 1 1 calc R . .
H78B H -0.0006 0.5496 0.4060 0.219 Uiso 1 1 calc R . .
H78C H 0.0853 0.5670 0.4070 0.219 Uiso 1 1 calc R . .
C79 C 0.0353(9) 0.5952(5) 0.4793(5) 0.180(5) Uani 1 1 d DU . .
H79A H 0.0768 0.5773 0.4700 0.216 Uiso 1 1 calc R . .
H79B H -0.0079 0.5753 0.4828 0.216 Uiso 1 1 calc R . .
C80 C 0.0643(11) 0.6179(6) 0.5207(5) 0.211(6) Uani 1 1 d DU . .
H80A H 0.1167 0.6294 0.5202 0.253 Uiso 1 1 calc R . .
H80B H 0.0665 0.5964 0.5442 0.253 Uiso 1 1 calc R . .
C81 C 0.0153(11) 0.6800(6) 0.5664(5) 0.212(6) Uani 1 1 d DU . .
H81A H 0.0698 0.6863 0.5770 0.254 Uiso 1 1 calc R . .
H81B H -0.0051 0.6616 0.5876 0.254 Uiso 1 1 calc R . .
C82 C -0.0270(10) 0.7215(6) 0.5618(5) 0.188(5) Uani 1 1 d DU . .
H82A H -0.0789 0.7162 0.5690 0.225 Uiso 1 1 calc R . .
H82B H -0.0010 0.7427 0.5827 0.225 Uiso 1 1 calc R . .
C83 C -0.0735(10) 0.7770(6) 0.5159(6) 0.186(6) Uani 1 1 d U . .
H83A H -0.0512 0.7994 0.5367 0.223 Uiso 1 1 calc R . .
H83B H -0.1265 0.7714 0.5213 0.223 Uiso 1 1 calc R . .
C84 C -0.0792(7) 0.7973(5) 0.4741(5) 0.154(4) Uani 1 1 d U . .
H84A H -0.1292 0.8124 0.4668 0.185 Uiso 1 1 calc R . .
H84B H -0.0378 0.8193 0.4736 0.185 Uiso 1 1 calc R . .
C85 C 0.1203(8) 0.7300(5) 0.2904(5) 0.205(7) Uani 1 1 d DU . .
H85A H 0.0727 0.7426 0.2975 0.308 Uiso 1 1 calc R . .
H85B H 0.1248 0.6992 0.2998 0.308 Uiso 1 1 calc R . .
H85C H 0.1195 0.7312 0.2598 0.308 Uiso 1 1 calc R . .
C86 C 0.1839(6) 0.7546(4) 0.3107(4) 0.112(3) Uani 1 1 d DU . .
C87 C 0.2648(7) 0.7455(4) 0.3077(3) 0.093(3) Uani 1 1 d DU . .
C88 C 0.2945(9) 0.7060(5) 0.2848(4) 0.153(4) Uani 1 1 d DU . .
H88 H 0.2561 0.6860 0.2724 0.184 Uiso 1 1 calc R . .
C89 C 0.3644(9) 0.6956(5) 0.2797(5) 0.171(5) Uani 1 1 d DU . .
H89 H 0.3775 0.6706 0.2643 0.205 Uiso 1 1 calc R . .
C90 C 0.4217(8) 0.7280(5) 0.3013(4) 0.164(4) Uani 1 1 d DU . .
H90 H 0.4744 0.7243 0.2990 0.197 Uiso 1 1 calc R . .
C91 C 0.3994(7) 0.7637(5) 0.3248(4) 0.106(3) Uani 1 1 d DU . .
C92 C 0.4460(8) 0.7988(6) 0.3507(5) 0.130(3) Uani 1 1 d U . .
C93 C 0.5362(6) 0.7916(4) 0.3480(4) 0.159(5) Uani 1 1 d DU . .
H93A H 0.5548 0.8159 0.3321 0.239 Uiso 1 1 calc R . .
H93B H 0.5431 0.7636 0.3338 0.239 Uiso 1 1 calc R . .
H93C H 0.5652 0.7909 0.3765 0.239 Uiso 1 1 calc R . .
C94 C 0.4639(9) 0.8588(5) 0.3971(4) 0.169(4) Uani 1 1 d DU . .
H94A H 0.4858 0.8806 0.3791 0.202 Uiso 1 1 calc R . .
H94B H 0.5064 0.8437 0.4152 0.202 Uiso 1 1 calc R . .
C95 C 0.4117(11) 0.8806(6) 0.4229(6) 0.203(6) Uani 1 1 d U . .
H95A H 0.4065 0.8619 0.4476 0.244 Uiso 1 1 calc R . .
H95B H 0.4340 0.9093 0.4334 0.244 Uiso 1 1 calc R . .
C96 C 0.2852(11) 0.9076(6) 0.4157(6) 0.199(6) Uani 1 1 d U . .
H96A H 0.3033 0.9371 0.4260 0.239 Uiso 1 1 calc R . .
H96B H 0.2731 0.8905 0.4402 0.239 Uiso 1 1 calc R . .
C97 C 0.2170(11) 0.9125(5) 0.3859(5) 0.195(5) Uani 1 1 d U . .
H97A H 0.1755 0.9273 0.3983 0.234 Uiso 1 1 calc R . .
H97B H 0.2265 0.9285 0.3603 0.234 Uiso 1 1 calc R . .
C98 C 0.1271(7) 0.8638(5) 0.3533(4) 0.141(4) Uani 1 1 d DU . .
H98A H 0.1255 0.8809 0.3269 0.169 Uiso 1 1 calc R . .
H98B H 0.0880 0.8764 0.3691 0.169 Uiso 1 1 calc R . .
C99 C 0.1066(6) 0.8164(5) 0.3425(4) 0.140(4) Uani 1 1 d DU . .
H99A H 0.0921 0.8007 0.3672 0.168 Uiso 1 1 calc R . .
H99B H 0.0633 0.8148 0.3191 0.168 Uiso 1 1 calc R . .
C100 C 0.3439(6) 0.6743(3) 0.3908(3) 0.115(4) Uani 1 1 d U . .
H10C H 0.3084 0.6514 0.3784 0.172 Uiso 1 1 calc R . .
H10D H 0.3907 0.6734 0.3777 0.172 Uiso 1 1 calc R . .
H10E H 0.3196 0.7033 0.3859 0.172 Uiso 1 1 calc R . .
C101 C 0.3643(5) 0.6663(3) 0.4385(3) 0.067(2) Uani 1 1 d U . .
C102 C 0.3305(5) 0.6260(3) 0.4583(3) 0.063(2) Uani 1 1 d U . .
C103 C 0.2819(5) 0.5945(3) 0.4337(3) 0.081(3) Uani 1 1 d U . .
H103 H 0.2644 0.5991 0.4046 0.098 Uiso 1 1 calc R . .
C104 C 0.2614(5) 0.5565(3) 0.4548(3) 0.090(3) Uani 1 1 d U . .
H104 H 0.2301 0.5345 0.4398 0.107 Uiso 1 1 calc R . .
C105 C 0.2880(5) 0.5511(3) 0.4991(3) 0.080(3) Uani 1 1 d U . .
H105 H 0.2732 0.5263 0.5141 0.096 Uiso 1 1 calc R . .
C106 C 0.3368(4) 0.5839(3) 0.5196(3) 0.056(2) Uani 1 1 d U . .
C107 C 0.3699(5) 0.5825(3) 0.5651(3) 0.059(2) Uani 1 1 d U . .
C108 C 0.3536(5) 0.5426(3) 0.5932(3) 0.079(3) Uani 1 1 d U . .
H10F H 0.3222 0.5208 0.5760 0.119 Uiso 1 1 calc R . .
H10G H 0.3262 0.5530 0.6158 0.119 Uiso 1 1 calc R . .
H10H H 0.4023 0.5291 0.6056 0.119 Uiso 1 1 calc R . .
C109 C 0.4456(5) 0.6219(3) 0.6230(3) 0.073(2) Uani 1 1 d U . .
H10A H 0.4672 0.5934 0.6341 0.087 Uiso 1 1 calc R . .
H10B H 0.4063 0.6311 0.6403 0.087 Uiso 1 1 calc R . .
C110 C 0.5087(5) 0.6561(3) 0.6266(3) 0.078(2) Uani 1 1 d U . .
H11G H 0.5228 0.6655 0.6563 0.094 Uiso 1 1 calc R . .
H11H H 0.5548 0.6438 0.6166 0.094 Uiso 1 1 calc R . .
C111 C 0.5353(5) 0.7295(3) 0.5996(3) 0.085(3) Uani 1 1 d U . .
H11I H 0.5844 0.7173 0.5932 0.101 Uiso 1 1 calc R . .
H11J H 0.5450 0.7441 0.6275 0.101 Uiso 1 1 calc R . .
C112 C 0.5036(5) 0.7619(3) 0.5665(3) 0.085(3) Uani 1 1 d U . .
H11A H 0.4551 0.7748 0.5731 0.102 Uiso 1 1 calc R . .
H11B H 0.5406 0.7861 0.5645 0.102 Uiso 1 1 calc R . .
C113 C 0.4615(5) 0.7625(3) 0.4895(3) 0.075(2) Uani 1 1 d U . .
H11C H 0.4989 0.7855 0.4845 0.090 Uiso 1 1 calc R . .
H11D H 0.4122 0.7769 0.4926 0.090 Uiso 1 1 calc R . .
C114 C 0.4504(5) 0.7287(3) 0.4529(3) 0.077(3) Uani 1 1 d U . .
H11E H 0.4207 0.7425 0.4276 0.093 Uiso 1 1 calc R . .
H11F H 0.5010 0.7198 0.4458 0.093 Uiso 1 1 calc R . .
Co1 Co 0.43444(6) 0.97015(4) 0.80336(4) 0.0589(3) Uani 1 1 d U . .
Co2 Co -0.14607(6) 0.95825(4) 0.75107(4) 0.0644(4) Uani 1 1 d U . .
Co3 Co 0.15051(7) 0.81972(4) 0.65067(4) 0.0686(4) Uani 1 1 d U . .
Co4 Co -0.02602(7) 0.69575(5) 0.46633(4) 0.0890(5) Uani 1 1 d U . .
Co5 Co 0.28892(7) 0.82240(4) 0.35757(4) 0.0782(4) Uani 1 1 d U . .
Co6 Co 0.42617(6) 0.67027(4) 0.53263(4) 0.0536(3) Uani 1 1 d U . .
Fe1 Fe 0.62908(6) 1.06784(4) 0.74822(4) 0.0507(3) Uani 1 1 d U . .
Fe2 Fe 0.14988(6) 0.93047(4) 0.77489(4) 0.0565(3) Uani 1 1 d U . .
Fe3 Fe 0.21582(6) 0.78875(4) 0.50290(4) 0.0537(3) Uani 1 1 d U . .
Fe4 Fe 0.70035(7) 0.66268(4) 0.49944(4) 0.0681(4) Uani 1 1 d U . .
N1 N 0.5376(3) 1.0055(2) 0.8011(2) 0.0570(17) Uani 1 1 d U . .
N2 N 0.5297(5) 1.0363(3) 0.6648(3) 0.101(3) Uani 1 1 d U . .
N4 N 0.7374(4) 1.0972(3) 0.8301(2) 0.080(2) Uani 1 1 d U . .
N5 N 0.5078(4) 1.1406(3) 0.7607(3) 0.094(3) Uani 1 1 d U . .
N6 N 0.7481(4) 0.9934(3) 0.7373(2) 0.071(2) Uani 1 1 d U . .
N7 N 0.3311(4) 0.9333(2) 0.7942(3) 0.081(2) Uani 1 1 d U . .
N8 N 0.1490(5) 1.0005(3) 0.7026(3) 0.113(3) Uani 1 1 d U . .
N9 N -0.0315(4) 0.9320(2) 0.7596(2) 0.0644(19) Uani 1 1 d U . .
N10 N 0.1595(4) 0.8619(3) 0.8490(3) 0.088(2) Uani 1 1 d U . .
N11 N 0.1545(4) 0.8548(2) 0.7080(2) 0.075(2) Uani 1 1 d U . .
N12 N 0.1415(5) 1.0097(3) 0.8376(3) 0.132(4) Uani 1 1 d U . .
N13 N 0.2778(4) 0.7908(3) 0.4157(2) 0.087(2) Uani 1 1 d U . .
N14 N 0.0890(4) 0.7210(3) 0.4717(3) 0.090(2) Uani 1 1 d U . .
N15 N 0.1496(4) 0.7957(2) 0.5873(2) 0.080(2) Uani 1 1 d U . .
N16 N 0.3423(5) 0.8595(3) 0.5338(3) 0.118(3) Uani 1 1 d U . .
N17 N 0.3277(4) 0.7109(2) 0.5381(2) 0.0649(19) Uani 1 1 d U . .
N18 N 0.1056(5) 0.8651(3) 0.4688(3) 0.110(3) Uani 1 1 d U . .
N20 N 0.6316(5) 0.6842(3) 0.4062(3) 0.107(3) Uani 1 1 d U . .
N21 N 0.5374(4) 0.6455(2) 0.5246(2) 0.0602(18) Uani 1 1 d U . .
N22 N 0.7798(6) 0.6535(4) 0.5935(4) 0.161(5) Uani 1 1 d U . .
N23 N 0.7156(5) 0.5618(3) 0.4806(3) 0.108(3) Uani 1 1 d U . .
N24 N 0.6887(6) 0.7626(3) 0.5197(4) 0.140(4) Uani 1 1 d U . .
N25 N 0.3664(4) 1.0256(3) 0.7733(3) 0.081(2) Uani 1 1 d U . .
N26 N 0.4008(4) 1.0081(3) 0.8538(2) 0.0701(18) Uani 1 1 d U . .
N27 N 0.4837(4) 0.9378(3) 0.8616(3) 0.104(2) Uani 1 1 d U . .
N28 N -0.2064(5) 0.8940(3) 0.7431(3) 0.095(2) Uani 1 1 d U . .
N29 N -0.1724(4) 0.9377(3) 0.8113(3) 0.085(2) Uani 1 1 d U . .
N30 N -0.1063(4) 1.0109(3) 0.7952(3) 0.090(2) Uani 1 1 d U . .
N31 N 0.0212(5) 0.8185(3) 0.6453(3) 0.089(2) Uani 1 1 d U . .
N32 N 0.1172(6) 0.7586(3) 0.6769(2) 0.089(2) Uani 1 1 d U . .
N33 N 0.2564(5) 0.7799(3) 0.6680(2) 0.092(2) Uani 1 1 d DU . .
N34 N -0.0718(6) 0.7622(4) 0.4443(4) 0.119(3) Uani 1 1 d U . .
N35 N -0.0411(5) 0.6940(4) 0.3994(3) 0.102(2) Uani 1 1 d U . .
N36 N 0.0098(5) 0.6289(3) 0.4478(4) 0.115(2) Uani 1 1 d DU . .
N37 N 0.1747(5) 0.7976(3) 0.3302(3) 0.100(2) Uani 1 1 d DU . .
N38 N 0.3201(7) 0.7680(4) 0.3229(3) 0.122(2) Uani 1 1 d U . .
N39 N 0.4153(7) 0.8272(5) 0.3714(4) 0.151(3) Uani 1 1 d DU . .
N40 N 0.4092(4) 0.6895(2) 0.4653(2) 0.0615(17) Uani 1 1 d U . .
N41 N 0.3565(3) 0.6201(2) 0.4990(2) 0.0525(15) Uani 1 1 d U . .
N42 N 0.4091(4) 0.6163(2) 0.5780(2) 0.0560(16) Uani 1 1 d U . .
O1 O 0.4336(4) 0.9656(3) 0.7315(2) 0.123(2) Uani 1 1 d U . .
O2 O 0.5029(5) 0.9070(3) 0.7869(4) 0.143(3) Uani 1 1 d U . .
O3 O -0.1501(5) 0.9358(3) 0.6804(2) 0.120(2) Uani 1 1 d U . .
O4 O -0.0986(4) 1.0140(2) 0.7124(3) 0.106(2) Uani 1 1 d U . .
O5 O 0.1016(5) 0.8861(2) 0.6210(2) 0.107(2) Uani 1 1 d U . .
O6 O 0.2502(5) 0.8611(3) 0.6361(3) 0.120(2) Uani 1 1 d U . .
O7 O -0.0343(6) 0.7401(4) 0.5245(3) 0.149(3) Uani 1 1 d U . .
O8 O 0.0106(5) 0.6557(4) 0.5277(3) 0.158(3) Uani 1 1 d U . .
O9 O 0.2020(6) 0.8691(3) 0.3782(3) 0.132(2) Uani 1 1 d DU . .
O10 O 0.3400(7) 0.8877(4) 0.3998(3) 0.161(3) Uani 1 1 d U . .
O11 O 0.4900(3) 0.73685(18) 0.5270(2) 0.0669(15) Uani 1 1 d U . .
O12 O 0.4780(3) 0.6937(2) 0.60004(17) 0.0674(15) Uani 1 1 d U . .
O13 O 0.1232(9) 0.0242(5) 0.0031(5) 0.322(7) Uani 1 1 d U . .
O14 O 0.0111(10) 0.0740(5) 0.5814(6) 0.360(9) Uani 1 1 d U . .
O15 O 0.1134(7) 0.0859(4) 0.6684(4) 0.259(6) Uani 1 1 d U . .
O16 O 0.1059(5) 0.1080(4) 0.8287(4) 0.223(5) Uani 1 1 d U . .
O17 O 0.1214(9) 0.0470(5) 0.9201(5) 0.318(7) Uani 1 1 d U . .
O18 O 0.3954(4) 0.2076(3) 0.7683(2) 0.137(3) Uani 1 1 d U . .
O19 O 0.7883(6) 0.1516(5) 0.9072(4) 0.260(6) Uani 1 1 d U . .
O20 O 0.9298(5) 0.6438(4) 0.7549(4) 0.219(5) Uani 1 1 d U . .
O21 O 0.5864(7) 0.6575(4) 0.1478(4) 0.236(5) Uani 1 1 d U . .
O22 O 0.5400(6) 0.7034(3) 0.2202(3) 0.195(4) Uani 1 1 d U . .
O23 O 0.7272(6) 0.7858(4) 0.1747(4) 0.218(5) Uani 1 1 d U . .
O24 O 0.8360(5) 0.7793(3) 0.2451(3) 0.181(4) Uani 1 1 d U . .
O25 O 0.7255(5) 0.7949(3) 0.2999(3) 0.176(4) Uani 1 1 d U . .
O26 O 0.7363(10) 0.8778(5) 0.3435(5) 0.347(8) Uani 1 1 d U . .
O27 O 0.7340(5) 0.7534(4) 0.3814(4) 0.112(5) Uani 0.624(12) 1 d PU A 1
O28 O 0.7157(12) 0.8189(8) 0.4347(7) 0.159(11) Uani 0.376(12) 1 d PU A 2
O29 O 0.4868(12) 0.8931(6) 0.5720(7) 0.435(11) Uani 1 1 d U . .
O30 O 0.7060(8) 0.7965(4) 0.6214(5) 0.294(7) Uani 1 1 d U . .


_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
N19 C19 1.156(9) . ?
N19 Co4 2.069(8) 1_655 ?
N3 C3 1.150(9) . ?
N3 Co5 2.096(8) 3_676 ?
C1 N1 1.157(8) . ?
C1 Fe1 1.922(8) . ?
C2 N2 1.165(10) . ?
C2 Fe1 1.899(10) . ?
C3 Fe1 1.902(9) . ?
C4 N4 1.167(9) . ?
C4 Fe1 1.909(9) . ?
C5 N5 1.119(9) . ?
C5 Fe1 1.956(9) . ?
C6 N6 1.171(9) . ?
C6 Fe1 1.902(8) . ?
C7 N7 1.129(9) . ?
C7 Fe2 1.972(9) . ?
C8 N8 1.154(10) . ?
C8 Fe2 1.924(11) . ?
C9 N9 1.123(8) . ?
C9 Fe2 1.978(8) . ?
C10 N10 1.175(10) . ?
C10 Fe2 1.906(10) . ?
C11 N11 1.167(9) . ?
C11 Fe2 1.922(9) . ?
C12 N12 1.165(10) . ?
C12 Fe2 1.923(10) . ?
C13 N13 1.149(9) . ?
C13 Fe3 1.942(8) . ?
C14 N14 1.122(9) . ?
C14 Fe3 1.908(9) . ?
C15 N15 1.151(8) . ?
C15 Fe3 1.898(9) . ?
C16 N16 1.115(10) . ?
C16 Fe3 1.969(10) . ?
C17 N17 1.142(9) . ?
C17 Fe3 1.968(9) . ?
C18 N18 1.133(10) . ?
C18 Fe3 1.920(9) . ?
C19 Fe4 1.897(9) . ?
C20 N20 1.167(11) . ?
C20 Fe4 1.897(11) . ?
C21 N21 1.141(8) . ?
C21 Fe4 1.937(8) . ?
C22 N22 1.186(12) . ?
C22 Fe4 1.899(12) . ?
C23 N23 1.164(10) . ?
C23 Fe4 1.909(10) . ?
C24 N24 1.148(11) . ?
C24 Fe4 1.901(11) . ?
C25 C26 1.556(13) . ?
C26 N25 1.240(12) . ?
C26 C27 1.470(14) . ?
C27 N26 1.323(11) . ?
C27 C28 1.395(13) . ?
C28 C29 1.382(14) . ?
C29 C30 1.303(18) . ?
C30 C31 1.541(16) . ?
C31 N26 1.307(12) . ?
C31 C32 1.446(16) . ?
C32 N27 1.274(14) . ?
C32 C33 1.516(14) . ?
C34 N27 1.455(14) . ?
C34 C35 1.527(18) . ?
C35 O2 1.358(15) . ?
C36 O2 1.352(17) . ?
C36 C37 1.475(15) . ?
C37 O1 1.327(15) . ?
C38 O1 1.422(14) . ?
C38 C39 1.441(16) . ?
C39 N25 1.438(12) . ?
C40 C41 1.496(13) . ?
C41 N30 1.306(12) . ?
C41 C42 1.484(15) . ?
C42 N29 1.310(13) . ?
C42 C43 1.466(16) . ?
C43 C44 1.326(14) . ?
C44 C45 1.376(17) . ?
C45 C46 1.437(15) . ?
C46 N29 1.367(12) . ?
C46 C47 1.478(16) . ?
C47 N28 1.170(13) . ?
C47 C48 1.530(14) . ?
C49 C50 1.458(16) . ?
C49 N28 1.477(14) . ?
C50 O3 1.416(14) . ?
C51 O3 1.364(13) . ?
C51 C52 1.527(16) . ?
C52 O4 1.415(12) . ?
C53 O4 1.399(13) . ?
C53 C54 1.461(15) . ?
C54 N30 1.482(12) . ?
C55 C56 1.487(16) . ?
C56 N31 1.278(14) . ?
C56 C57 1.421(16) . ?
C57 N32 1.294(13) . ?
C57 C58 1.413(16) . ?
C58 C59 1.341(19) . ?
C59 C60 1.149(18) . ?
C60 C61 1.363(16) . ?
C61 N32 1.291(12) . ?
C61 C62 1.515(15) . ?
C62 N33 1.328(13) . ?
C62 C63 1.517(14) . ?
C64 C65 1.397(15) . ?
C64 N33 1.408(8) . ?
C65 O6 1.350(13) . ?
C66 C67 1.391(15) . ?
C66 O6 1.409(13) . ?
C67 O5 1.403(12) . ?
C68 C69 1.417(14) . ?
C68 O5 1.429(12) . ?
C69 N31 1.431(12) . ?
C70 C71 1.377(16) . ?
C71 N34 1.184(16) . ?
C71 C72 1.517(18) . ?
C72 N35 1.301(14) . ?
C72 C73 1.323(15) . ?
C73 C74 1.473(14) . ?
C74 C75 1.261(17) . ?
C75 C76 1.440(16) . ?
C76 N35 1.323(13) . ?
C76 C77 1.474(16) . ?
C77 N36 1.297(14) . ?
C77 C78 1.502(14) . ?
C79 N36 1.428(9) . ?
C79 C80 1.487(9) . ?
C80 O8 1.494(16) . ?
C81 O8 1.406(16) . ?
C81 C82 1.428(9) . ?
C82 O7 1.286(16) . ?
C83 O7 1.297(16) . ?
C83 C84 1.436(18) . ?
C84 N34 1.419(14) . ?
C85 C86 1.394(9) . ?
C86 N37 1.435(13) . ?
C86 C87 1.441(10) . ?
C87 N38 1.206(12) . ?
C87 C88 1.506(13) . ?
C88 C89 1.280(13) . ?
C89 C90 1.473(13) . ?
C90 C91 1.380(13) . ?
C91 N38 1.367(12) . ?
C91 C92 1.485(17) . ?
C92 N39 1.233(16) . ?
C92 C93 1.588(15) . ?
C94 N39 1.427(9) . ?
C94 C95 1.453(18) . ?
C95 O10 1.356(16) . ?
C96 O10 1.279(16) . ?
C96 C97 1.401(18) . ?
C97 O9 1.331(14) . ?
C98 O9 1.419(12) . ?
C98 C99 1.479(15) . ?
C99 N37 1.408(8) . ?
C100 C101 1.508(11) . ?
C101 N40 1.261(10) . ?
C101 C102 1.506(11) . ?
C102 N41 1.305(9) . ?
C102 C103 1.408(11) . ?
C103 C104 1.381(11) . ?
C104 C105 1.412(11) . ?
C105 C106 1.382(11) . ?
C106 N41 1.326(9) . ?
C106 C107 1.461(11) . ?
C107 N42 1.243(9) . ?
C107 C108 1.528(10) . ?
C109 N42 1.471(9) . ?
C109 C110 1.480(10) . ?
C110 O12 1.448(9) . ?
C111 O12 1.455(9) . ?
C111 C112 1.464(11) . ?
C112 O11 1.437(9) . ?
C113 O11 1.427(9) . ?
C113 C114 1.516(11) . ?
C114 N40 1.450(9) . ?
Co1 N7 2.078(7) . ?
Co1 N1 2.078(6) . ?
Co1 N26 2.097(7) . ?
Co1 N27 2.130(9) . ?
Co1 N25 2.159(8) . ?
Co1 O1 2.262(7) . ?
Co1 O2 2.317(7) . ?
Co2 N6 2.094(7) 1_455 ?
Co2 N29 2.101(8) . ?
Co2 N9 2.108(6) . ?
Co2 N30 2.136(8) . ?
Co2 N28 2.171(9) . ?
Co2 O4 2.276(7) . ?
Co2 O3 2.311(7) . ?
Co3 N11 2.073(7) . ?
Co3 N32 2.109(9) . ?
Co3 N15 2.112(7) . ?
Co3 N33 2.179(8) . ?
Co3 N31 2.216(8) . ?
Co3 O6 2.218(8) . ?
Co3 O5 2.288(7) . ?
Co4 N19 2.069(8) 1_455 ?
Co4 N35 2.082(10) . ?
Co4 N14 2.107(7) . ?
Co4 N36 2.185(10) . ?
Co4 N34 2.201(11) . ?
Co4 O8 2.274(9) . ?
Co4 O7 2.274(8) . ?
Co5 N38 2.064(10) . ?
Co5 N13 2.087(7) . ?
Co5 N3 2.096(8) 3_676 ?
Co5 N37 2.162(9) . ?
Co5 N39 2.166(11) . ?
Co5 O9 2.210(8) . ?
Co5 O10 2.440(10) . ?
Co6 N41 2.100(6) . ?
Co6 N21 2.106(6) . ?
Co6 N17 2.114(7) . ?
Co6 N40 2.169(7) . ?
Co6 N42 2.196(6) . ?
Co6 O11 2.283(5) . ?
Co6 O12 2.284(6) . ?
N6 Co2 2.094(7) 1_655 ?

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
C19 N19 Co4 166.0(8) . 1_655 ?
C3 N3 Co5 154.5(7) . 3_676 ?
N1 C1 Fe1 175.8(7) . . ?
N2 C2 Fe1 175.8(9) . . ?
N3 C3 Fe1 176.7(8) . . ?
N4 C4 Fe1 178.9(9) . . ?
N5 C5 Fe1 178.3(9) . . ?
N6 C6 Fe1 177.4(8) . . ?
N7 C7 Fe2 178.1(9) . . ?
N8 C8 Fe2 178.3(10) . . ?
N9 C9 Fe2 176.4(8) . . ?
N10 C10 Fe2 178.1(9) . . ?
N11 C11 Fe2 177.0(8) . . ?
N12 C12 Fe2 177.1(10) . . ?
N13 C13 Fe3 175.2(8) . . ?
N14 C14 Fe3 176.7(8) . . ?
N15 C15 Fe3 178.4(8) . . ?
N16 C16 Fe3 177.1(10) . . ?
N17 C17 Fe3 178.3(8) . . ?
N18 C18 Fe3 177.3(9) . . ?
N19 C19 Fe4 177.1(10) . . ?
N20 C20 Fe4 176.3(10) . . ?
N21 C21 Fe4 177.1(8) . . ?
N22 C22 Fe4 175.9(13) . . ?
N23 C23 Fe4 178.0(9) . . ?
N24 C24 Fe4 178.3(11) . . ?
N25 C26 C27 118.1(10) . . ?
N25 C26 C25 125.3(12) . . ?
C27 C26 C25 116.5(12) . . ?
N26 C27 C28 125.5(13) . . ?
N26 C27 C26 112.6(9) . . ?
C28 C27 C26 121.9(13) . . ?
C29 C28 C27 106.7(14) . . ?
C30 C29 C28 138.4(17) . . ?
C29 C30 C31 106.8(14) . . ?
N26 C31 C32 114.4(12) . . ?
N26 C31 C30 120.0(13) . . ?
C32 C31 C30 125.7(13) . . ?
N27 C32 C31 115.0(11) . . ?
N27 C32 C33 124.1(15) . . ?
C31 C32 C33 120.9(15) . . ?
N27 C34 C35 105.4(11) . . ?
O2 C35 C34 109.5(12) . . ?
O2 C36 C37 118.0(15) . . ?
O1 C37 C36 102.8(12) . . ?
O1 C38 C39 109.1(11) . . ?
N25 C39 C38 108.6(11) . . ?
N30 C41 C42 114.2(11) . . ?
N30 C41 C40 124.1(13) . . ?
C42 C41 C40 121.7(13) . . ?
N29 C42 C43 125.6(14) . . ?
N29 C42 C41 113.5(11) . . ?
C43 C42 C41 120.9(14) . . ?
C44 C43 C42 109.8(15) . . ?
C43 C44 C45 128.0(17) . . ?
C44 C45 C46 118.1(14) . . ?
N29 C46 C45 116.0(13) . . ?
N29 C46 C47 113.0(11) . . ?
C45 C46 C47 130.9(14) . . ?
N28 C47 C46 114.2(13) . . ?
N28 C47 C48 130.2(15) . . ?
C46 C47 C48 115.6(14) . . ?
C50 C49 N28 106.6(11) . . ?
O3 C50 C49 110.1(12) . . ?
O3 C51 C52 107.1(11) . . ?
O4 C52 C51 104.1(10) . . ?
O4 C53 C54 108.0(10) . . ?
C53 C54 N30 108.2(10) . . ?
N31 C56 C57 117.0(13) . . ?
N31 C56 C55 116.9(14) . . ?
C57 C56 C55 122.0(15) . . ?
N32 C57 C58 109.8(14) . . ?
N32 C57 C56 113.1(13) . . ?
C58 C57 C56 136.9(16) . . ?
C59 C58 C57 126.7(17) . . ?
C60 C59 C58 121(2) . . ?
C59 C60 C61 114(2) . . ?
N32 C61 C60 129.3(15) . . ?
N32 C61 C62 116.7(12) . . ?
C60 C61 C62 113.8(14) . . ?
N33 C62 C61 109.6(11) . . ?
N33 C62 C63 117.0(13) . . ?
C61 C62 C63 133.4(13) . . ?
C65 C64 N33 123.4(12) . . ?
O6 C65 C64 108.1(12) . . ?
C67 C66 O6 107.8(11) . . ?
C66 C67 O5 114.8(12) . . ?
C69 C68 O5 105.9(11) . . ?
C68 C69 N31 111.7(10) . . ?
N34 C71 C70 130.2(19) . . ?
N34 C71 C72 115.6(17) . . ?
C70 C71 C72 114.2(17) . . ?
N35 C72 C73 119.0(16) . . ?
N35 C72 C71 114.3(14) . . ?
C73 C72 C71 126.6(17) . . ?
C72 C73 C74 116.0(16) . . ?
C75 C74 C73 127.5(17) . . ?
C74 C75 C76 110.8(16) . . ?
N35 C76 C75 122.9(15) . . ?
N35 C76 C77 118.6(13) . . ?
C75 C76 C77 118.5(14) . . ?
N36 C77 C76 109.3(13) . . ?
N36 C77 C78 120.7(15) . . ?
C76 C77 C78 130.0(14) . . ?
N36 C79 C80 108.6(13) . . ?
C79 C80 O8 109.4(14) . . ?
O8 C81 C82 113.2(15) . . ?
O7 C82 C81 116.1(14) . . ?
O7 C83 C84 120.6(14) . . ?
N34 C84 C83 107.2(13) . . ?
C85 C86 N37 122.2(12) . . ?
C85 C86 C87 125.3(14) . . ?
N37 C86 C87 111.4(10) . . ?
N38 C87 C86 126.0(13) . . ?
N38 C87 C88 108.5(12) . . ?
C86 C87 C88 125.4(13) . . ?
C89 C88 C87 129.9(15) . . ?
C88 C89 C90 111.5(15) . . ?
C91 C90 C89 121.9(15) . . ?
N38 C91 C90 113.9(14) . . ?
N38 C91 C92 114.7(13) . . ?
C90 C91 C92 131.4(13) . . ?
N39 C92 C91 121.9(14) . . ?
N39 C92 C93 128.6(16) . . ?
C91 C92 C93 109.4(13) . . ?
N39 C94 C95 104.2(13) . . ?
O10 C95 C94 111.3(16) . . ?
O10 C96 C97 112.7(18) . . ?
O9 C97 C96 98.1(14) . . ?
O9 C98 C99 113.5(11) . . ?
N37 C99 C98 105.1(10) . . ?
N40 C101 C102 113.4(8) . . ?
N40 C101 C100 127.5(8) . . ?
C102 C101 C100 119.1(8) . . ?
N41 C102 C103 122.6(8) . . ?
N41 C102 C101 114.4(8) . . ?
C103 C102 C101 122.6(9) . . ?
C104 C103 C102 117.0(9) . . ?
C103 C104 C105 119.8(9) . . ?
C106 C105 C104 117.9(9) . . ?
N41 C106 C105 121.7(8) . . ?
N41 C106 C107 114.1(8) . . ?
C105 C106 C107 124.1(8) . . ?
N42 C107 C106 114.4(8) . . ?
N42 C107 C108 125.0(8) . . ?
C106 C107 C108 120.5(8) . . ?
N42 C109 C110 111.0(7) . . ?
O12 C110 C109 106.4(7) . . ?
O12 C111 C112 107.7(8) . . ?
O11 C112 C111 105.7(7) . . ?
O11 C113 C114 105.3(7) . . ?
N40 C114 C113 109.8(7) . . ?
N7 Co1 N1 170.1(3) . . ?
N7 Co1 N26 93.4(3) . . ?
N1 Co1 N26 95.1(3) . . ?
N7 Co1 N27 96.1(3) . . ?
N1 Co1 N27 91.2(3) . . ?
N26 Co1 N27 73.3(4) . . ?
N7 Co1 N25 86.5(3) . . ?
N1 Co1 N25 90.8(3) . . ?
N26 Co1 N25 74.1(3) . . ?
N27 Co1 N25 147.4(4) . . ?
N7 Co1 O1 87.3(3) . . ?
N1 Co1 O1 82.8(2) . . ?
N26 Co1 O1 145.7(4) . . ?
N27 Co1 O1 140.8(4) . . ?
N25 Co1 O1 71.6(3) . . ?
N7 Co1 O2 90.0(3) . . ?
N1 Co1 O2 86.2(3) . . ?
N26 Co1 O2 144.3(4) . . ?
N27 Co1 O2 71.0(4) . . ?
N25 Co1 O2 141.5(4) . . ?
O1 Co1 O2 69.9(4) . . ?
N6 Co2 N29 91.9(3) 1_455 . ?
N6 Co2 N9 170.3(3) 1_455 . ?
N29 Co2 N9 95.9(3) . . ?
N6 Co2 N30 87.5(3) 1_455 . ?
N29 Co2 N30 73.7(4) . . ?
N9 Co2 N30 89.0(3) . . ?
N6 Co2 N28 91.4(3) 1_455 . ?
N29 Co2 N28 71.6(4) . . ?
N9 Co2 N28 96.6(3) . . ?
N30 Co2 N28 145.2(4) . . ?
N6 Co2 O4 84.2(3) 1_455 . ?
N29 Co2 O4 146.6(4) . . ?
N9 Co2 O4 86.1(2) . . ?
N30 Co2 O4 73.0(3) . . ?
N28 Co2 O4 141.5(4) . . ?
N6 Co2 O3 92.5(3) 1_455 . ?
N29 Co2 O3 143.3(4) . . ?
N9 Co2 O3 84.9(3) . . ?
N30 Co2 O3 142.9(4) . . ?
N28 Co2 O3 71.9(4) . . ?
O4 Co2 O3 70.1(3) . . ?
N11 Co3 N32 94.0(3) . . ?
N11 Co3 N15 169.4(3) . . ?
N32 Co3 N15 96.5(3) . . ?
N11 Co3 N33 97.8(3) . . ?
N32 Co3 N33 72.7(4) . . ?
N15 Co3 N33 86.7(3) . . ?
N11 Co3 N31 88.8(3) . . ?
N32 Co3 N31 71.7(4) . . ?
N15 Co3 N31 93.2(3) . . ?
N33 Co3 N31 144.1(4) . . ?
N11 Co3 O6 88.5(3) . . ?
N32 Co3 O6 145.4(4) . . ?
N15 Co3 O6 83.7(3) . . ?
N33 Co3 O6 72.8(4) . . ?
N31 Co3 O6 142.9(4) . . ?
N11 Co3 O5 83.4(3) . . ?
N32 Co3 O5 142.7(3) . . ?
N15 Co3 O5 87.4(3) . . ?
N33 Co3 O5 144.6(4) . . ?
N31 Co3 O5 71.1(3) . . ?
O6 Co3 O5 71.9(3) . . ?
N19 Co4 N35 95.7(3) 1_455 . ?
N19 Co4 N14 169.5(3) 1_455 . ?
N35 Co4 N14 93.8(3) . . ?
N19 Co4 N36 94.6(3) 1_455 . ?
N35 Co4 N36 72.9(4) . . ?
N14 Co4 N36 92.5(3) . . ?
N19 Co4 N34 88.4(4) 1_455 . ?
N35 Co4 N34 73.7(4) . . ?
N14 Co4 N34 89.9(3) . . ?
N36 Co4 N34 146.6(4) . . ?
N19 Co4 O8 86.2(3) 1_455 . ?
N35 Co4 O8 145.2(4) . . ?
N14 Co4 O8 88.7(3) . . ?
N36 Co4 O8 72.3(4) . . ?
N34 Co4 O8 141.1(4) . . ?
N19 Co4 O7 85.4(3) 1_455 . ?
N35 Co4 O7 144.4(5) . . ?
N14 Co4 O7 84.3(3) . . ?
N36 Co4 O7 142.6(5) . . ?
N34 Co4 O7 70.8(4) . . ?
O8 Co4 O7 70.3(4) . . ?
N38 Co5 N13 100.1(3) . . ?
N38 Co5 N3 90.6(3) . 3_676 ?
N13 Co5 N3 169.2(3) . 3_676 ?
N38 Co5 N37 79.5(4) . . ?
N13 Co5 N37 89.9(3) . . ?
N3 Co5 N37 90.7(3) 3_676 . ?
N38 Co5 N39 79.9(5) . . ?
N13 Co5 N39 94.2(4) . . ?
N3 Co5 N39 89.0(4) 3_676 . ?
N37 Co5 N39 159.3(5) . . ?
N38 Co5 O9 152.6(4) . . ?
N13 Co5 O9 82.6(3) . . ?
N3 Co5 O9 87.3(3) 3_676 . ?
N37 Co5 O9 73.2(4) . . ?
N39 Co5 O9 127.4(5) . . ?
N38 Co5 O10 143.8(4) . . ?
N13 Co5 O10 87.3(3) . . ?
N3 Co5 O10 84.8(3) 3_676 . ?
N37 Co5 O10 136.3(4) . . ?
N39 Co5 O10 64.2(5) . . ?
O9 Co5 O10 63.2(4) . . ?
N41 Co6 N21 99.1(2) . . ?
N41 Co6 N17 92.2(2) . . ?
N21 Co6 N17 165.5(3) . . ?
N41 Co6 N40 73.2(3) . . ?
N21 Co6 N40 88.2(2) . . ?
N17 Co6 N40 86.3(3) . . ?
N41 Co6 N42 71.7(3) . . ?
N21 Co6 N42 92.0(2) . . ?
N17 Co6 N42 100.2(2) . . ?
N40 Co6 N42 144.5(3) . . ?
N41 Co6 O11 145.4(2) . . ?
N21 Co6 O11 80.4(2) . . ?
N17 Co6 O11 85.1(2) . . ?
N40 Co6 O11 72.2(3) . . ?
N42 Co6 O11 142.7(3) . . ?
N41 Co6 O12 143.1(2) . . ?
N21 Co6 O12 88.7(2) . . ?
N17 Co6 O12 87.7(2) . . ?
N40 Co6 O12 143.4(2) . . ?
N42 Co6 O12 72.0(2) . . ?
O11 Co6 O12 71.4(2) . . ?
C2 Fe1 C3 89.1(4) . . ?
C2 Fe1 C6 89.9(4) . . ?
C3 Fe1 C6 92.4(4) . . ?
C2 Fe1 C4 177.8(3) . . ?
C3 Fe1 C4 89.7(3) . . ?
C6 Fe1 C4 88.3(3) . . ?
C2 Fe1 C1 91.7(3) . . ?
C3 Fe1 C1 177.5(4) . . ?
C6 Fe1 C1 90.0(3) . . ?
C4 Fe1 C1 89.6(3) . . ?
C2 Fe1 C5 89.3(4) . . ?
C3 Fe1 C5 89.2(4) . . ?
C6 Fe1 C5 178.2(4) . . ?
C4 Fe1 C5 92.5(4) . . ?
C1 Fe1 C5 88.4(3) . . ?
C10 Fe2 C11 90.1(3) . . ?
C10 Fe2 C12 91.5(4) . . ?
C11 Fe2 C12 178.3(4) . . ?
C10 Fe2 C8 177.6(3) . . ?
C11 Fe2 C8 89.7(4) . . ?
C12 Fe2 C8 88.7(4) . . ?
C10 Fe2 C7 85.8(3) . . ?
C11 Fe2 C7 92.0(3) . . ?
C12 Fe2 C7 88.5(4) . . ?
C8 Fe2 C7 91.8(4) . . ?
C10 Fe2 C9 93.5(3) . . ?
C11 Fe2 C9 90.2(3) . . ?
C12 Fe2 C9 89.2(4) . . ?
C8 Fe2 C9 89.0(3) . . ?
C7 Fe2 C9 177.6(3) . . ?
C15 Fe3 C14 89.5(3) . . ?
C15 Fe3 C18 87.7(4) . . ?
C14 Fe3 C18 88.4(4) . . ?
C15 Fe3 C13 176.8(4) . . ?
C14 Fe3 C13 91.3(3) . . ?
C18 Fe3 C13 89.3(4) . . ?
C15 Fe3 C17 91.3(3) . . ?
C14 Fe3 C17 91.0(3) . . ?
C18 Fe3 C17 178.8(4) . . ?
C13 Fe3 C17 91.8(3) . . ?
C15 Fe3 C16 90.7(4) . . ?
C14 Fe3 C16 178.6(4) . . ?
C18 Fe3 C16 90.2(4) . . ?
C13 Fe3 C16 88.5(4) . . ?
C17 Fe3 C16 90.4(4) . . ?
C19 Fe4 C20 86.5(4) . . ?
C19 Fe4 C22 89.7(4) . . ?
C20 Fe4 C22 174.6(4) . . ?
C19 Fe4 C24 90.9(4) . . ?
C20 Fe4 C24 89.1(5) . . ?
C22 Fe4 C24 87.2(5) . . ?
C19 Fe4 C23 89.7(4) . . ?
C20 Fe4 C23 91.5(4) . . ?
C22 Fe4 C23 92.2(5) . . ?
C24 Fe4 C23 179.2(4) . . ?
C19 Fe4 C21 178.2(4) . . ?
C20 Fe4 C21 92.6(4) . . ?
C22 Fe4 C21 91.4(4) . . ?
C24 Fe4 C21 90.6(4) . . ?
C23 Fe4 C21 88.8(3) . . ?
C1 N1 Co1 148.7(6) . . ?
C6 N6 Co2 157.3(7) . 1_655 ?
C7 N7 Co1 150.3(7) . . ?
C9 N9 Co2 160.8(7) . . ?
C11 N11 Co3 164.7(7) . . ?
C13 N13 Co5 154.0(7) . . ?
C14 N14 Co4 154.0(8) . . ?
C15 N15 Co3 154.0(8) . . ?
C17 N17 Co6 150.0(7) . . ?
C21 N21 Co6 150.2(6) . . ?
C26 N25 C39 123.9(11) . . ?
C26 N25 Co1 116.5(8) . . ?
C39 N25 Co1 119.5(8) . . ?
C31 N26 C27 122.6(11) . . ?
C31 N26 Co1 118.8(8) . . ?
C27 N26 Co1 118.6(7) . . ?
C32 N27 C34 119.2(13) . . ?
C32 N27 Co1 118.6(9) . . ?
C34 N27 Co1 122.2(10) . . ?
C47 N28 C49 117.7(13) . . ?
C47 N28 Co2 123.0(10) . . ?
C49 N28 Co2 119.1(9) . . ?
C42 N29 C46 121.8(11) . . ?
C42 N29 Co2 120.1(9) . . ?
C46 N29 Co2 118.1(8) . . ?
C41 N30 C54 123.9(11) . . ?
C41 N30 Co2 118.6(8) . . ?
C54 N30 Co2 117.1(8) . . ?
C56 N31 C69 126.9(11) . . ?
C56 N31 Co3 114.4(9) . . ?
C69 N31 Co3 115.7(7) . . ?
C61 N32 C57 118.7(12) . . ?
C61 N32 Co3 120.4(9) . . ?
C57 N32 Co3 120.8(9) . . ?
C62 N33 C64 126.7(11) . . ?
C62 N33 Co3 120.6(9) . . ?
C64 N33 Co3 112.6(8) . . ?
C71 N34 C84 120.3(16) . . ?
C71 N34 Co4 117.8(13) . . ?
C84 N34 Co4 120.9(10) . . ?
C72 N35 C76 123.5(13) . . ?
C72 N35 Co4 118.2(10) . . ?
C76 N35 Co4 118.2(10) . . ?
C77 N36 C79 117.6(13) . . ?
C77 N36 Co4 120.9(11) . . ?
C79 N36 Co4 121.5(9) . . ?
C99 N37 C86 128.3(10) . . ?
C99 N37 Co5 120.4(8) . . ?
C86 N37 Co5 108.8(7) . . ?
C87 N38 C91 134.0(13) . . ?
C87 N38 Co5 113.0(9) . . ?
C91 N38 Co5 112.8(10) . . ?
C92 N39 C94 119.0(15) . . ?
C92 N39 Co5 110.3(12) . . ?
C94 N39 Co5 130.5(11) . . ?
C101 N40 C114 122.5(8) . . ?
C101 N40 Co6 119.3(6) . . ?
C114 N40 Co6 118.2(6) . . ?
C102 N41 C106 120.9(8) . . ?
C102 N41 Co6 119.1(6) . . ?
C106 N41 Co6 119.9(6) . . ?
C107 N42 C109 122.8(8) . . ?
C107 N42 Co6 119.7(6) . . ?
C109 N42 Co6 117.5(5) . . ?
C37 O1 C38 112.7(11) . . ?
C37 O1 Co1 120.5(10) . . ?
C38 O1 Co1 111.5(7) . . ?
C36 O2 C35 120.9(12) . . ?
C36 O2 Co1 109.7(9) . . ?
C35 O2 Co1 110.4(8) . . ?
C51 O3 C50 114.4(11) . . ?
C51 O3 Co2 114.2(8) . . ?
C50 O3 Co2 108.1(7) . . ?
C53 O4 C52 114.3(10) . . ?
C53 O4 Co2 110.9(7) . . ?
C52 O4 Co2 114.5(7) . . ?
C67 O5 C68 120.6(10) . . ?
C67 O5 Co3 109.3(7) . . ?
C68 O5 Co3 112.4(7) . . ?
C65 O6 C66 120.3(11) . . ?
C65 O6 Co3 121.7(9) . . ?
C66 O6 Co3 117.4(8) . . ?
C82 O7 C83 122.0(13) . . ?
C82 O7 Co4 118.5(10) . . ?
C83 O7 Co4 114.5(11) . . ?
C81 O8 C80 123.7(13) . . ?
C81 O8 Co4 116.0(10) . . ?
C80 O8 Co4 111.7(8) . . ?
C97 O9 C98 110.1(12) . . ?
C97 O9 Co5 122.6(10) . . ?
C98 O9 Co5 111.9(7) . . ?
C96 O10 C95 122.2(16) . . ?
C96 O10 Co5 110.5(11) . . ?
C95 O10 Co5 113.4(11) . . ?
C113 O11 C112 115.4(7) . . ?
C113 O11 Co6 114.5(5) . . ?
C112 O11 Co6 113.6(5) . . ?
C110 O12 C111 112.2(6) . . ?
C110 O12 Co6 111.1(5) . . ?
C111 O12 Co6 112.8(5) . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
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
1 0.435 0.000 0.500 875.3 26.4
2 0.869 0.222 0.109 7.0 0.9
3 0.869 0.278 0.609 7.0 0.8
4 0.263 0.500 1.000 875.4 26.2
5 0.131 0.722 0.391 7.0 0.9
6 0.131 0.778 0.891 7.0 0.7
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.910
_diffrn_reflns_theta_full        25.16
_diffrn_measured_fraction_theta_full 0.910
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.102
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_last
_database_code_depnum_ccdc_archive 'CCDC 1056048'
_audit_update_record             
;
2015-09-05 deposited with the CCDC.
2015-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H63 Co3 Fe2 N21 O6, 6(H2 O)'
_chemical_formula_sum            'C57 H75 Co3 Fe2 N21 O12'
_chemical_formula_weight         1534.87

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'
Fe Fe 0.3463 0.8444 '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   P21/n

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

_cell_length_a                   10.187(2)
_cell_length_b                   42.792(9)
_cell_length_c                   17.083(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.50(3)
_cell_angle_gamma                90.00
_cell_volume                     7297(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    69710
_cell_measurement_theta_min      3.395
_cell_measurement_theta_max      25.028

_exptl_crystal_description       'long brick'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3172
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5925
_exptl_absorpt_correction_T_max  0.8495
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 0.76
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            88271
_diffrn_reflns_av_R_equivalents  0.1339
_diffrn_reflns_av_sigmaI/netI    0.1481
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.40
_diffrn_reflns_theta_max         25.01
_reflns_number_total             12556
_reflns_number_gt                5237
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
TITL a in P2(1)/n
CELL 0.71073  10.1873  42.7924  17.0826  90.000 101.499  90.000
ZERR   4.00   0.0020   0.0086   0.0034   0.000   0.030   0.000
LATT 1
SYMM 0.5-X, 0.5+Y, 0.5-Z
SFAC C  H  N  O  Fe Co 
UNIT 228  300  84  48  8  12  
OMIT 1  11   1
L.S. 4
ACTA 
BOND
FMAP 2
PLAN 100
SIZE 0.52 0.23 0.15
dang 2.60 0.01 N20 C57
dang 2.80 0.01 C55 C57
DFIX 1.40 0.01 C26 C13
DFIX 1.45 0.01 N21 C50 N14 C20 C54 C55 N20 C55
DFIX 1.48 0.01  C56 C57 C15 C16 C26 C27
DFIX 1.32 0.01 C56 N20 C55 N20 C14 C15 C15 C16
DFIX 1.38 0.01 C16 C17 C43 C44 C46 C47 C13 C14 C29 C30
DFIX 1.48 C48 C49
DELU 0.02 CO1 O1 CO2 N18 CO3 O6 FE2 C8 O1 C21
DELU 0.02 O6 C53 O6 C54 N5 C5 N6 C6 N14 C20 N16 C28 N17 C33
DELU 0.02 N18 C40 C35 C36
DELU 0.02 N20 C56 C10 C12 N19 C47
DELU 0.02 C13 C14 C29 C30 C39 C40 C43 C56 C50 C51
DELU 0.02 C16 C17 CO3 N10 FE2 C9
SIMU 0.01 C26 C27
SIMU 0.02 C48 C49
SIMU 0.02 C48 C49
SIMU 0.01 C9 N9 C10 N10 C11 N11 C12 N12
SIMU 0.01 C9' N9' C10' N10' C11' N11' C12' N12'
SIMU 0.02 C48 C49
SIMU 0.02 O4 C36 N19 C43 N21 C50 C48 C49 C56 C57
SIMU 0.02 CO3 N20
SIMU 0.02 C15 C16 C44 C45 C46 C47
SIMU 0.02 N10 C10 C43 C44
SIMU 0.02 O2 C23 C32 C33 C37 C38 C20
ISOR 0.01 N19
ISOR 0.01 C26
ISOR 0.01 C9 C10 C11 C12 C9' C10' C11' C12'
ISOR 0.01 N9 N10 N11 N12 N9' N10' N11' N12'
ISOR 0.01 C12 FE2
ISOR 0.02 C10 N11 C44 C11 C45 C9 C16 C46 C15 C43 C47
ISOR 0.02 O7 O8 O9 O10 O11 O12 C16 C56 N20
ISOR 0.02 N21 C9 C13 C15 C17 C18 C19
ISOR 0.02 C21 C33 C36 C43 C48 C57
ISOR 0.02 N3 C11 C13 C18 C20 C21 C23 C24
ISOR 0.02 C29 C38 C39 C50 C55
ISOR 0.02 O2 N13 N14 C6 C26 C28 C41 C51
ISOR 0.02 C12 C15 C16 C47 C14 C17 C43 C46 C48
WGHT   0.200000   0.000000 
FVAR 0.066490 
Co1    6   0.261135   0.337096   0.660163  11.000000   0.075750 = 
           0.058820   0.083910  -0.030940   0.051640  -0.024700
Co2    6  -0.138112   0.417157   0.899605  11.000000   0.027750 = 
           0.041780   0.070940  -0.003840   0.018830  -0.000830
Co3    6   0.438518   0.328774   1.119353  11.000000   0.059200 = 
           0.077870   0.097180   0.049200   0.034770   0.020950
Fe1    5   0.361702   0.410787   0.899659  11.000000   0.024270 = 
           0.038180   0.044130   0.001610   0.010310   0.000870
Fe2    5   0.348193   0.305089   1.391057  11.000000   0.055380 = 
           0.061860   0.068770  -0.013260   0.030080   0.001160
C1     1   0.300227   0.382231   0.811588  11.000000   0.031510 = 
           0.040910   0.063660  -0.004960   0.021070  -0.002490
C2     1   0.181653   0.412203   0.922040  11.000000   0.027680 = 
           0.042810   0.058540  -0.003980   0.008200  -0.006690
C3     1   0.408739   0.376073   0.973767  11.000000   0.036270 = 
           0.078360   0.074920   0.027920   0.027310   0.008550
C4     1   0.541310   0.411821   0.877252  11.000000   0.036550 = 
           0.038500   0.047370  -0.001840   0.005390  -0.004410
C5     1   0.425965   0.438053   0.990149  11.000000   0.025760 = 
           0.070770   0.056750  -0.001580   0.012410  -0.016450
C6     1   0.313947   0.443968   0.826864  11.000000   0.055870 = 
           0.042880   0.059480   0.002020   0.015960   0.006390
C7     1   0.385487   0.303925   1.284592  11.000000   0.073360 = 
           0.041650   0.077050   0.002670   0.018390   0.023940
C8     1   0.311290   0.308711   1.497946  11.000000   0.090080 = 
           0.074310   0.113460  -0.047520   0.064940  -0.042440
PART 1
C9     1   0.154499   0.298817   1.358777  10.500000   0.045770 = 
           0.054850   0.050650   0.013320   0.012240   0.013200
C10    1   0.543173   0.306020   1.427167  10.500000   0.057080 = 
           0.078670   0.070940  -0.010790   0.022580  -0.008980
C11    1   0.340512   0.346876   1.393649  10.500000   0.099860 = 
           0.090800   0.099840   0.009940   0.043310   0.010990
C12    1   0.361616   0.257801   1.405294  10.500000   0.034030 = 
           0.034150   0.042430  -0.012830   0.010740  -0.001210
N9     3   0.051204   0.295697   1.338237  10.500000   0.073080 = 
           0.093360   0.078880   0.017100   0.016200   0.004340
N10    3   0.651860   0.306019   1.449643  10.500000   0.084330 = 
           0.099770   0.087360  -0.021190   0.024480  -0.010040
N11    3   0.305099   0.371547   1.380684  10.500000   0.143920 = 
           0.129950   0.141400   0.010350   0.062050  -0.000240
N12    3   0.374208   0.232729   1.411817  10.500000   0.061730 = 
           0.042600   0.058010   0.002780   0.001660   0.004320
PART 2
C9'    1   0.219332   0.278784   1.342354  10.500000   0.106220 = 
           0.093270   0.088970  -0.011030   0.016420  -0.027500
C10'   1   0.484054   0.340002   1.423642  10.500000   0.133180 = 
           0.134540   0.116480   0.010480   0.019490  -0.017790
C11'   1   0.233931   0.342356   1.346345  10.500000   0.077960 = 
           0.073500   0.068900   0.006420   0.022560   0.018400
C12'   1   0.458042   0.273555   1.423517  10.500000   0.147380 = 
           0.141000   0.144860   0.002990   0.030130   0.027170
N10'   3   0.572789   0.362161   1.448257  10.500000   0.151340 = 
           0.155100   0.148140   0.019730   0.026760  -0.000950
N11'   3   0.158458   0.362505   1.324266  10.500000   0.105550 = 
           0.093940   0.088630  -0.000740   0.027460   0.024860
N12'   3   0.526508   0.261750   1.468319  10.500000   0.158010 = 
           0.154840   0.153440  -0.008010   0.033340   0.014890
N9'    3   0.152565   0.259952   1.318754  10.500000   0.134200 = 
           0.131670   0.119450   0.000670   0.014900  -0.022060
PART 0
MOLE 2
C13    1  -0.039024   0.332563   0.592279  11.000000   0.115080 = 
           0.137900   0.127890  -0.043160   0.038240  -0.035520
C14    1  -0.150610   0.313761   0.585990  11.000000   0.118250 = 
           0.160410   0.185170  -0.044730   0.028050  -0.004720
AFIX 43
H14    2  -0.220366   0.317427   0.542799  11.000000  -1.200000
AFIX 0
MOLE 0
C15    1  -0.168324   0.290788   0.635887  11.000000   0.126890 = 
           0.130950   0.176470  -0.026670   0.052140  -0.031400
AFIX 43
H15    2  -0.255326   0.283663   0.633305  11.000000  -1.200000
AFIX 0
MOLE 2
C16    1  -0.067730   0.276751   0.691062  11.000000   0.173080 = 
           0.141180   0.178900  -0.014350   0.074740  -0.043320
AFIX 43
H16    2  -0.076656   0.259584   0.722978  11.000000  -1.200000
AFIX 0
C17    1   0.048980   0.293224   0.689577  11.000000   0.111030 = 
           0.098100   0.116650  -0.061600   0.073220  -0.049770
MOLE 0
C18    1   0.165824   0.281518   0.739067  11.000000   0.150910 = 
           0.084830   0.092920  -0.036610   0.079550  -0.026650
MOLE 2
C19    1   0.165197   0.251667   0.789155  11.000000   0.231310 = 
           0.101490   0.103630  -0.046960   0.099190  -0.085050
AFIX 137
H19A   2   0.255628   0.245950   0.812567  11.000000  -1.500000
H19B   2   0.123545   0.235015   0.755469  11.000000  -1.500000
H19C   2   0.116028   0.255407   0.830688  11.000000  -1.500000
AFIX 0
MOLE 0
C20    1   0.402492   0.287232   0.786051  11.000000   0.177940 = 
           0.143760   0.166990   0.014330   0.105930   0.017230
AFIX 23
H20A   2   0.405927   0.264647   0.790872  11.000000  -1.200000
H20B   2   0.410760   0.296005   0.839169  11.000000  -1.200000
AFIX 0
C21    1   0.519484   0.298741   0.748456  11.000000   0.181150 = 
           0.110550   0.112820   0.012140   0.041570  -0.033110
AFIX 23
H21A   2   0.601461   0.300037   0.788513  11.000000  -1.200000
H21B   2   0.533846   0.284661   0.706462  11.000000  -1.200000
AFIX 0
C22    1   0.567390   0.347736   0.680864  11.000000   0.069860 = 
           0.111150   0.172430   0.001290   0.076300  -0.029260
AFIX 23
H22A   2   0.584865   0.337175   0.633746  11.000000  -1.200000
H22B   2   0.652037   0.350103   0.718171  11.000000  -1.200000
AFIX 0
C23    1   0.511270   0.378549   0.658333  11.000000   0.081580 = 
           0.096600   0.112200   0.012510   0.023680  -0.026950
AFIX 23
H23A   2   0.510435   0.390967   0.705735  11.000000  -1.200000
H23B   2   0.565182   0.389317   0.625958  11.000000  -1.200000
AFIX 0
C24    1   0.310560   0.402852   0.595582  11.000000   0.119790 = 
           0.091460   0.120220   0.004350   0.049680  -0.021430
AFIX 23
H24A   2   0.358686   0.417004   0.567000  11.000000  -1.200000
H24B   2   0.294592   0.413388   0.643087  11.000000  -1.200000
AFIX 0
C25    1   0.182392   0.393646   0.544334  11.000000   0.097690 = 
           0.094370   0.101890  -0.011430   0.022740  -0.000470
AFIX 23
H25A   2   0.121794   0.411358   0.535915  11.000000  -1.200000
H25B   2   0.197238   0.386693   0.492754  11.000000  -1.200000
AFIX 0
C26    1   0.028369   0.355033   0.558597  11.000000   0.133430 = 
           0.144000   0.147420  -0.021250   0.026200   0.007240
MOLE 2
C27    1  -0.065718   0.367946   0.491116  11.000000   0.185260 = 
           0.215610   0.231740  -0.058010   0.078590  -0.021410
AFIX 137
H27A   2  -0.043242   0.389367   0.483482  11.000000  -1.500000
H27B   2  -0.154840   0.366807   0.501439  11.000000  -1.500000
H27C   2  -0.061220   0.356193   0.443855  11.000000  -1.500000
AFIX 0
C28    1  -0.119092   0.473756   0.795677  11.000000   0.051790 = 
           0.073290   0.091010   0.028420   0.011240   0.001450
C29    1  -0.122996   0.504691   0.776805  11.000000   0.099420 = 
           0.096600   0.130000   0.029830   0.027890   0.005500
AFIX 43
H29    2  -0.112084   0.511357   0.726679  11.000000  -1.200000
AFIX 0
C30    1  -0.143631   0.525965   0.834176  11.000000   0.104150 = 
           0.071460   0.188250   0.020310   0.028110   0.013630
AFIX 43
H30    2  -0.141131   0.547060   0.821462  11.000000  -1.200000
AFIX 0
C31    1  -0.167456   0.518551   0.908198  11.000000   0.085990 = 
           0.044680   0.183370   0.007410   0.014890   0.004510
AFIX 43
H31    2  -0.185794   0.533523   0.943996  11.000000  -1.200000
AFIX 0
C32    1  -0.161638   0.485479   0.925843  11.000000   0.040370 = 
           0.083380   0.121390  -0.013010   0.010230  -0.000210
MOLE 0
C33    1  -0.177525   0.471881   1.002705  11.000000   0.035250 = 
           0.078130   0.103340  -0.035820   0.006290   0.003890
C34    1  -0.209800   0.491501   1.067565  11.000000   0.070600 = 
           0.154000   0.178850  -0.095730   0.025540   0.020330
AFIX 3
H34A   2  -0.218546   0.479871   1.114309  11.000000  -1.500000
H34B   2  -0.138354   0.506375   1.081211  11.000000  -1.500000
H34C   2  -0.292061   0.502314   1.047127  11.000000  -1.500000
AFIX 0
C35    1  -0.172414   0.424935   1.072520  11.000000   0.054260 = 
           0.123060   0.116980  -0.003890   0.027020  -0.001280
AFIX 23
H35A   2  -0.232269   0.435792   1.100917  11.000000  -1.200000
H35B   2  -0.084798   0.424047   1.107385  11.000000  -1.200000
AFIX 0
C36    1  -0.221852   0.392909   1.054950  11.000000   0.062400 = 
           0.106340   0.085920   0.019450   0.037440   0.006200
AFIX 23
H36A   2  -0.204443   0.380308   1.103112  11.000000  -1.200000
H36B   2  -0.317593   0.393058   1.033883  11.000000  -1.200000
AFIX 0
C37    1  -0.203602   0.351112   0.961702  11.000000   0.091850 = 
           0.066620   0.136250   0.024400   0.028950   0.007050
AFIX 23
H37A   2  -0.297247   0.353273   0.936421  11.000000  -1.200000
H37B   2  -0.195354   0.334982   1.002287  11.000000  -1.200000
AFIX 0
C38    1  -0.120088   0.343333   0.900958  11.000000   0.094880 = 
           0.054030   0.137630  -0.001970  -0.001570   0.015970
AFIX 23
H38A   2  -0.026067   0.342106   0.926134  11.000000  -1.200000
H38B   2  -0.147398   0.323445   0.875635  11.000000  -1.200000
AFIX 0
C39    1  -0.054212   0.366772   0.789600  11.000000   0.080000 = 
           0.105790   0.119400  -0.046010   0.031750   0.005350
AFIX 23
H39A   2  -0.066641   0.347273   0.760094  11.000000  -1.200000
H39B   2   0.037728   0.367756   0.818737  11.000000  -1.200000
AFIX 0
C40    1  -0.082883   0.393235   0.734731  11.000000   0.084560 = 
           0.129810   0.086650  -0.025310   0.050080  -0.024510
AFIX 23
H40A   2  -0.008247   0.396456   0.708152  11.000000  -1.200000
H40B   2  -0.161895   0.388750   0.694255  11.000000  -1.200000
AFIX 0
C41    1  -0.098811   0.447334   0.749466  11.000000   0.065540 = 
           0.110730   0.083920  -0.001470   0.008400   0.000790
C42    1  -0.072906   0.455070   0.666942  11.000000   0.192020 = 
           0.180540   0.128720   0.054500   0.055650  -0.019110
AFIX 33
H42A   2  -0.073335   0.477334   0.659983  11.000000  -1.500000
H42B   2  -0.141728   0.445890   0.626952  11.000000  -1.500000
H42C   2   0.012689   0.446869   0.661823  11.000000  -1.500000
AFIX 0
MOLE 2
C43    1   0.735278   0.321524   1.181003  11.000000   0.110620 = 
           0.141760   0.153510   0.065340   0.055640   0.012420
MOLE 0
C44    1   0.858870   0.305663   1.190829  11.000000   0.131210 = 
           0.170490   0.208100   0.066110   0.061400   0.003540
AFIX 43
H44    2   0.933419   0.311976   1.228255  11.000000  -1.200000
AFIX 0
MOLE 2
C45    1   0.862654   0.280488   1.142160  11.000000   0.122140 = 
           0.125850   0.187060   0.058910   0.082840   0.041230
AFIX 43
H45    2   0.944677   0.270424   1.146365  11.000000  -1.200000
AFIX 0
C46    1   0.754190   0.268309   1.086199  11.000000   0.159680 = 
           0.159350   0.206920   0.050640   0.090580   0.028120
AFIX 43
H46    2   0.763038   0.251088   1.054444  11.000000  -1.200000
AFIX 0
C47    1   0.630896   0.284095   1.081674  11.000000   0.124770 = 
           0.135470   0.156270   0.072610   0.094650   0.040140
C48    1   0.504699   0.273462   1.033398  11.000000   0.194650 = 
           0.104240   0.106410   0.042430   0.089280   0.017630
MOLE 0
C49    1   0.508867   0.244815   0.989745  11.000000   0.403610 = 
           0.156800   0.135550   0.047120   0.176190   0.120230
AFIX 3
H49A   2   0.417038   0.242177   0.963510  11.000000  -1.500000
H49B   2   0.563064   0.248038   0.950473  11.000000  -1.500000
H49C   2   0.538911   0.226448   1.020384  11.000000  -1.500000
AFIX 0
MOLE 2
C50    1   0.255019   0.282441   1.002354  11.000000   0.144810 = 
           0.098060   0.085920   0.000560   0.019160   0.051070
AFIX 23
H50A   2   0.237107   0.260319   0.993609  11.000000  -1.200000
H50B   2   0.238060   0.293019   0.951105  11.000000  -1.200000
AFIX 0
MOLE 0
C51    1   0.171980   0.295472   1.054591  11.000000   0.084110 = 
           0.071780   0.073260   0.002260   0.015190   0.009490
AFIX 23
H51A   2   0.078315   0.294637   1.028493  11.000000  -1.200000
H51B   2   0.183410   0.283477   1.103666  11.000000  -1.200000
AFIX 0
C52    1   0.139819   0.343315   1.120736  11.000000   0.057730 = 
           0.079430   0.069010   0.005810   0.024910   0.016530
AFIX 23
H52A   2   0.143882   0.332285   1.170770  11.000000  -1.200000
H52B   2   0.046658   0.345388   1.094383  11.000000  -1.200000
AFIX 0
C53    1   0.203441   0.374633   1.135436  11.000000   0.129060 = 
           0.065750   0.074180   0.006630   0.025300   0.030180
AFIX 23
H53A   2   0.199016   0.385758   1.085503  11.000000  -1.200000
H53B   2   0.158630   0.386985   1.169873  11.000000  -1.200000
AFIX 0
C54    1   0.419986   0.395893   1.203499  11.000000   0.147140 = 
           0.149550   0.148940   0.075850   0.040830  -0.064790
AFIX 23
H54A   2   0.380770   0.407078   1.242587  11.000000  -1.200000
H54B   2   0.428486   0.410094   1.160529  11.000000  -1.200000
AFIX 0
MOLE 2
C55    1   0.549997   0.382913   1.240304  11.000000   0.155560 = 
           0.176190   0.163120   0.050450  -0.015840  -0.043850
AFIX 23
H55A   2   0.617738   0.399010   1.242766  11.000000  -1.200000
H55B   2   0.547841   0.376680   1.294628  11.000000  -1.200000
AFIX 0
MOLE 0
C56    1   0.707319   0.346902   1.231370  11.000000   0.134680 = 
           0.161820   0.181570   0.074990   0.034980  -0.024560
C57    1   0.813947   0.361602   1.294519  11.000000   0.170230 = 
           0.240710   0.282080  -0.011200  -0.038810  -0.018620
AFIX 3
H57A   2   0.898881   0.351605   1.296402  11.000000  -1.500000
H57B   2   0.822531   0.383613   1.285909  11.000000  -1.500000
H57C   2   0.785490   0.358282   1.344168  11.000000  -1.500000
AFIX 0
N1     3   0.264644   0.365734   0.758359  11.000000   0.064140 = 
           0.061140   0.083050  -0.031200   0.038480  -0.020760
N2     3   0.073003   0.413824   0.932017  11.000000   0.037330 = 
           0.044220   0.070630  -0.007030   0.014970  -0.002680
N3     3   0.439579   0.357425   1.020044  11.000000   0.064420 = 
           0.098900   0.115710   0.072590   0.020990   0.015880
MOLE 2
N4     3   0.649712   0.413063   0.868032  11.000000   0.029100 = 
           0.063510   0.072530  -0.005630   0.017860  -0.006620
MOLE 0
N5     3   0.466651   0.453356   1.044169  11.000000   0.062560 = 
           0.108960   0.080720  -0.024960   0.007340  -0.010470
N6     3   0.283154   0.463771   0.778799  11.000000   0.123850 = 
           0.079290   0.086800   0.012740   0.016160   0.026360
N7     3   0.404283   0.305238   1.220697  11.000000   0.096350 = 
           0.065600   0.053850   0.009940   0.022580   0.019120
N8     3   0.292472   0.312835   1.560759  11.000000   0.173810 = 
           0.086340   0.136370  -0.059880   0.129410  -0.070610
MOLE 2
N13    3   0.057753   0.318709   0.643369  11.000000   0.126170 = 
           0.083950   0.113080  -0.060820   0.076940  -0.056540
MOLE 0
N14    3   0.275226   0.296556   0.736876  11.000000   0.125780 = 
           0.065410   0.108480  -0.019030   0.080910  -0.042480
N15    3   0.126721   0.369532   0.581797  11.000000   0.068580 = 
           0.122620   0.076490  -0.033880   0.021950  -0.026780
MOLE 2
N16    3  -0.138438   0.465700   0.871837  11.000000   0.035960 = 
           0.059400   0.115010  -0.008260   0.009840   0.001900
MOLE 0
N17    3  -0.162920   0.441723   1.005037  11.000000   0.046130 = 
           0.071350   0.080270  -0.004440   0.019040  -0.001730
N18    3  -0.105056   0.421443   0.777996  11.000000   0.053390 = 
           0.082290   0.089470   0.004560   0.027640  -0.009790
N19    3   0.627729   0.305847   1.124407  11.000000   0.134940 = 
           0.126390   0.142780   0.063220   0.061050   0.003860
MOLE 2
N20    3   0.585976   0.357228   1.199044  11.000000   0.084680 = 
           0.174690   0.128550   0.080210  -0.013480   0.001590
MOLE 0
N21    3   0.391276   0.287443   1.043682  11.000000   0.140400 = 
           0.106140   0.066960   0.021220   0.062280   0.078310
O1     4   0.480065   0.329201   0.716360  11.000000   0.097690 = 
           0.101130   0.140720   0.001390   0.072710  -0.001350
O2     4   0.387857   0.374774   0.617373  11.000000   0.061370 = 
           0.060710   0.099540  -0.011140   0.023300  -0.015620
O3     4  -0.142400   0.368370   0.842660  11.000000   0.051120 = 
           0.067130   0.110030  -0.025130   0.029980   0.001620
O4     4  -0.150592   0.380236   0.995875  11.000000   0.051530 = 
           0.068670   0.101410   0.013520   0.014730  -0.001450
O5     4   0.211693   0.327128   1.071940  11.000000   0.062040 = 
           0.067530   0.064320   0.005630   0.028610   0.011270
O6     4   0.338509   0.368974   1.172873  11.000000   0.111350 = 
           0.066860   0.122140   0.015960  -0.009870   0.010040
O7     4   0.552803   0.478646   0.196254  11.000000   0.364740 = 
           0.285040   0.176970  -0.051720   0.098660  -0.124260
O8     4   0.167642   0.430671   0.318842  11.000000   0.492680 = 
           0.322870   0.415330   0.059650   0.213270   0.118920
O9     4   0.274522   0.482929   0.635233  11.000000   0.474140 = 
           0.419050   0.389150   0.077660   0.127410  -0.065110
O10    4   0.450932   0.474815   0.329810  11.000000   0.522450 = 
           0.594370   0.523380  -0.021750   0.095480  -0.000850
O11    4   0.564559   0.466705   0.704413  11.000000   0.449120 = 
           0.469930   0.499800  -0.004210   0.116970   0.005020
HKLF 4
END 
HKLF 4
REM  a in P2(1)/n
REM R1=  0.0940 for   5237 Fo > 4sig(Fo)  and  0.1999 for all  12556 data
REM    921 parameters refined using    681 restraints
 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)+(0.2000P)²+0.0000P] 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_number_reflns         12556
_refine_ls_number_parameters     921
_refine_ls_number_restraints     681
_refine_ls_R_factor_all          0.1999
_refine_ls_R_factor_gt           0.0940
_refine_ls_wR_factor_ref         0.3198
_refine_ls_wR_factor_gt          0.2726
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.002

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 0.26113(15) 0.33710(3) 0.66016(9) 0.0679(5) Uani 1 1 d U . .
Co2 Co -0.13811(11) 0.41716(3) 0.89960(8) 0.0456(4) Uani 1 1 d U . .
Co3 Co 0.43852(15) 0.32877(4) 1.11935(10) 0.0754(6) Uani 1 1 d U A .
Fe1 Fe 0.36170(11) 0.41079(3) 0.89966(7) 0.0350(4) Uani 1 1 d . . .
Fe2 Fe 0.34819(14) 0.30509(3) 1.39106(9) 0.0596(5) Uani 1 1 d U . .
C1 C 0.3002(8) 0.3822(2) 0.8116(6) 0.044(2) Uani 1 1 d . . .
C2 C 0.1817(9) 0.4122(2) 0.9220(5) 0.043(2) Uani 1 1 d . . .
C3 C 0.4087(9) 0.3761(3) 0.9738(6) 0.061(3) Uani 1 1 d . . .
C4 C 0.5413(9) 0.41182(19) 0.8773(5) 0.041(2) Uani 1 1 d . . .
C5 C 0.4260(8) 0.4381(2) 0.9901(6) 0.051(3) Uani 1 1 d U . .
C6 C 0.3139(10) 0.4440(2) 0.8269(6) 0.052(3) Uani 1 1 d U . .
C7 C 0.3855(11) 0.3039(2) 1.2846(7) 0.064(3) Uani 1 1 d . A .
C8 C 0.3113(12) 0.3087(3) 1.4979(8) 0.086(4) Uani 1 1 d U A .
C9 C 0.154(2) 0.2988(5) 1.3588(12) 0.050(5) Uani 0.50 1 d PU A 1
C10 C 0.543(2) 0.3060(6) 1.4272(13) 0.068(6) Uani 0.50 1 d PU A 1
C11 C 0.341(3) 0.3469(7) 1.3936(17) 0.094(7) Uani 0.50 1 d PU A 1
C12 C 0.3616(17) 0.2578(4) 1.4053(10) 0.036(4) Uani 0.50 1 d PU A 1
N9 N 0.051(2) 0.2957(5) 1.3382(11) 0.082(5) Uani 0.50 1 d PU A 1
N10 N 0.652(2) 0.3060(5) 1.4496(12) 0.089(6) Uani 0.50 1 d PU A 1
N11 N 0.305(3) 0.3715(7) 1.3807(16) 0.134(8) Uani 0.50 1 d PU A 1
N12 N 0.3742(15) 0.2327(4) 1.4118(9) 0.056(4) Uani 0.50 1 d PU A 1
C9' C 0.219(3) 0.2788(7) 1.3424(16) 0.097(7) Uani 0.50 1 d PU A 2
C10' C 0.484(4) 0.3400(8) 1.4236(19) 0.129(9) Uani 0.50 1 d PU A 2
C11' C 0.234(3) 0.3424(6) 1.3463(14) 0.072(6) Uani 0.50 1 d PU A 2
C12' C 0.458(4) 0.2736(9) 1.424(2) 0.144(11) Uani 0.50 1 d PU A 2
N10' N 0.573(3) 0.3622(7) 1.4483(17) 0.152(9) Uani 0.50 1 d PU A 2
N11' N 0.158(2) 0.3625(5) 1.3243(12) 0.095(6) Uani 0.50 1 d PU A 2
N12' N 0.527(3) 0.2618(7) 1.4683(18) 0.155(10) Uani 0.50 1 d PU A 2
N9' N 0.153(3) 0.2600(6) 1.3188(15) 0.130(8) Uani 0.50 1 d PU A 2
C13 C -0.0390(19) 0.3326(5) 0.5923(12) 0.125(6) Uani 1 1 d DU . .
C14 C -0.1506(17) 0.3138(4) 0.5860(11) 0.155(7) Uani 1 1 d DU . .
H14 H -0.2204 0.3174 0.5428 0.186 Uiso 1 1 calc R . .
C15 C -0.1683(18) 0.2908(4) 0.6359(11) 0.142(6) Uani 1 1 d DU . .
H15 H -0.2553 0.2837 0.6333 0.170 Uiso 1 1 calc R . .
C16 C -0.0677(16) 0.2768(4) 0.6911(11) 0.159(6) Uani 1 1 d DU . .
H16 H -0.0767 0.2596 0.7230 0.191 Uiso 1 1 calc R . .
C17 C 0.0490(16) 0.2932(4) 0.6896(10) 0.102(5) Uani 1 1 d DU . .
C18 C 0.1658(19) 0.2815(3) 0.7391(9) 0.102(4) Uani 1 1 d U . .
C19 C 0.1652(16) 0.2517(3) 0.7892(8) 0.136(6) Uani 1 1 d U . .
H19A H 0.2556 0.2460 0.8126 0.205 Uiso 1 1 calc R . .
H19B H 0.1235 0.2350 0.7555 0.205 Uiso 1 1 calc R . .
H19C H 0.1160 0.2554 0.8307 0.205 Uiso 1 1 calc R . .
C20 C 0.4025(16) 0.2872(4) 0.7861(10) 0.153(7) Uani 1 1 d DU . .
H20A H 0.4059 0.2646 0.7909 0.184 Uiso 1 1 calc R . .
H20B H 0.4108 0.2960 0.8392 0.184 Uiso 1 1 calc R . .
C21 C 0.5195(18) 0.2987(4) 0.7485(10) 0.133(5) Uani 1 1 d U . .
H21A H 0.6015 0.3000 0.7885 0.160 Uiso 1 1 calc R . .
H21B H 0.5338 0.2847 0.7065 0.160 Uiso 1 1 calc R . .
C22 C 0.5674(13) 0.3477(3) 0.6809(9) 0.111(5) Uani 1 1 d . . .
H22A H 0.5849 0.3372 0.6337 0.133 Uiso 1 1 calc R . .
H22B H 0.6520 0.3501 0.7182 0.133 Uiso 1 1 calc R . .
C23 C 0.5113(13) 0.3785(3) 0.6583(8) 0.096(4) Uani 1 1 d U . .
H23A H 0.5104 0.3910 0.7057 0.115 Uiso 1 1 calc R . .
H23B H 0.5652 0.3893 0.6260 0.115 Uiso 1 1 calc R . .
C24 C 0.3106(15) 0.4029(3) 0.5956(9) 0.107(5) Uani 1 1 d U . .
H24A H 0.3587 0.4170 0.5670 0.128 Uiso 1 1 calc R . .
H24B H 0.2946 0.4134 0.6431 0.128 Uiso 1 1 calc R . .
C25 C 0.1824(15) 0.3936(3) 0.5443(8) 0.098(4) Uani 1 1 d . . .
H25A H 0.1218 0.4114 0.5359 0.117 Uiso 1 1 calc R . .
H25B H 0.1972 0.3867 0.4928 0.117 Uiso 1 1 calc R . .
C26 C 0.028(2) 0.3550(4) 0.5586(12) 0.142(6) Uani 1 1 d DU . .
C27 C -0.066(2) 0.3679(5) 0.4911(13) 0.206(8) Uani 1 1 d DU . .
H27A H -0.0432 0.3894 0.4835 0.309 Uiso 1 1 calc R . .
H27B H -0.1548 0.3668 0.5014 0.309 Uiso 1 1 calc R . .
H27C H -0.0612 0.3562 0.4439 0.309 Uiso 1 1 calc R . .
C28 C -0.1191(11) 0.4738(3) 0.7957(8) 0.072(3) Uani 1 1 d U . .
C29 C -0.1230(13) 0.5047(3) 0.7768(9) 0.108(5) Uani 1 1 d DU . .
H29 H -0.1121 0.5114 0.7267 0.130 Uiso 1 1 calc R . .
C30 C -0.1436(15) 0.5260(4) 0.8342(12) 0.121(6) Uani 1 1 d DU . .
H30 H -0.1411 0.5471 0.8215 0.146 Uiso 1 1 calc R . .
C31 C -0.1675(13) 0.5186(3) 0.9082(11) 0.106(5) Uani 1 1 d . . .
H31 H -0.1858 0.5335 0.9440 0.128 Uiso 1 1 calc R . .
C32 C -0.1616(11) 0.4855(3) 0.9258(9) 0.083(3) Uani 1 1 d U . .
C33 C -0.1775(10) 0.4719(3) 1.0027(8) 0.073(3) Uani 1 1 d U . .
C34 C -0.2098(12) 0.4915(3) 1.0676(9) 0.134(6) Uani 1 1 d . . .
H34A H -0.2185 0.4799 1.1143 0.202 Uiso 1 1 d R . .
H34B H -0.1384 0.5064 1.0812 0.202 Uiso 1 1 d R . .
H34C H -0.2921 0.5023 1.0471 0.202 Uiso 1 1 d R . .
C35 C -0.1724(12) 0.4249(3) 1.0725(9) 0.097(4) Uani 1 1 d U . .
H35A H -0.2323 0.4358 1.1009 0.116 Uiso 1 1 calc R . .
H35B H -0.0848 0.4240 1.1074 0.116 Uiso 1 1 calc R . .
C36 C -0.2219(12) 0.3929(3) 1.0550(7) 0.082(3) Uani 1 1 d U . .
H36A H -0.2044 0.3803 1.1031 0.098 Uiso 1 1 calc R . .
H36B H -0.3176 0.3931 1.0339 0.098 Uiso 1 1 calc R . .
C37 C -0.2036(14) 0.3511(3) 0.9617(9) 0.097(4) Uani 1 1 d U . .
H37A H -0.2972 0.3533 0.9364 0.117 Uiso 1 1 calc R . .
H37B H -0.1954 0.3350 1.0023 0.117 Uiso 1 1 calc R . .
C38 C -0.1201(13) 0.3433(3) 0.9010(8) 0.099(4) Uani 1 1 d U . .
H38A H -0.0261 0.3421 0.9261 0.119 Uiso 1 1 calc R . .
H38B H -0.1474 0.3234 0.8756 0.119 Uiso 1 1 calc R . .
C39 C -0.0542(13) 0.3668(3) 0.7896(9) 0.100(4) Uani 1 1 d U . .
H39A H -0.0666 0.3473 0.7601 0.120 Uiso 1 1 calc R . .
H39B H 0.0377 0.3678 0.8187 0.120 Uiso 1 1 calc R . .
C40 C -0.0829(13) 0.3932(3) 0.7347(8) 0.096(4) Uani 1 1 d U . .
H40A H -0.0082 0.3965 0.7082 0.115 Uiso 1 1 calc R . .
H40B H -0.1619 0.3888 0.6943 0.115 Uiso 1 1 calc R . .
C41 C -0.0988(12) 0.4473(4) 0.7495(8) 0.088(4) Uani 1 1 d U . .
C42 C -0.0729(18) 0.4551(4) 0.6669(10) 0.164(8) Uani 1 1 d . . .
H42A H -0.0733 0.4773 0.6600 0.246 Uiso 1 1 calc R . .
H42B H -0.1417 0.4459 0.6270 0.246 Uiso 1 1 calc R . .
H42C H 0.0127 0.4469 0.6618 0.246 Uiso 1 1 calc R . .
C43 C 0.7353(18) 0.3215(5) 1.1810(12) 0.131(5) Uani 1 1 d DU A .
C44 C 0.8589(18) 0.3057(5) 1.1908(13) 0.166(6) Uani 1 1 d DU . .
H44 H 0.9334 0.3120 1.2283 0.199 Uiso 1 1 calc R . .
C45 C 0.8627(19) 0.2805(4) 1.1422(12) 0.138(5) Uani 1 1 d U . .
H45 H 0.9447 0.2704 1.1464 0.165 Uiso 1 1 calc R . .
C46 C 0.7542(19) 0.2683(5) 1.0862(13) 0.168(6) Uani 1 1 d DU . .
H46 H 0.7630 0.2511 1.0544 0.201 Uiso 1 1 calc R . .
C47 C 0.6309(19) 0.2841(5) 1.0817(13) 0.130(5) Uani 1 1 d DU A .
C48 C 0.505(2) 0.2735(4) 1.0334(10) 0.127(5) Uani 1 1 d DU A .
C49 C 0.509(2) 0.2448(4) 0.9897(10) 0.215(9) Uani 1 1 d DU . .
H49A H 0.4170 0.2422 0.9635 0.323 Uiso 1 1 d R . .
H49B H 0.5631 0.2480 0.9505 0.323 Uiso 1 1 d R . .
H49C H 0.5389 0.2264 1.0204 0.323 Uiso 1 1 d R . .
C50 C 0.2550(13) 0.2824(3) 1.0024(8) 0.110(5) Uani 1 1 d DU A .
H50A H 0.2371 0.2603 0.9936 0.132 Uiso 1 1 calc R . .
H50B H 0.2381 0.2930 0.9511 0.132 Uiso 1 1 calc R . .
C51 C 0.1720(12) 0.2955(3) 1.0546(7) 0.076(3) Uani 1 1 d U A .
H51A H 0.0783 0.2946 1.0285 0.092 Uiso 1 1 calc R . .
H51B H 0.1834 0.2835 1.1037 0.092 Uiso 1 1 calc R . .
C52 C 0.1398(10) 0.3433(3) 1.1207(6) 0.067(3) Uani 1 1 d . A .
H52A H 0.1439 0.3323 1.1708 0.080 Uiso 1 1 calc R . .
H52B H 0.0467 0.3454 1.0944 0.080 Uiso 1 1 calc R . .
C53 C 0.2034(14) 0.3746(3) 1.1354(7) 0.089(4) Uani 1 1 d U A .
H53A H 0.1990 0.3858 1.0855 0.107 Uiso 1 1 calc R . .
H53B H 0.1586 0.3870 1.1699 0.107 Uiso 1 1 calc R . .
C54 C 0.4200(14) 0.3959(4) 1.2035(10) 0.147(7) Uani 1 1 d DU A .
H54A H 0.3808 0.4071 1.2426 0.176 Uiso 1 1 calc R . .
H54B H 0.4285 0.4101 1.1605 0.176 Uiso 1 1 calc R . .
C55 C 0.5500(14) 0.3829(4) 1.2403(11) 0.172(9) Uani 1 1 d DU A .
H55A H 0.6177 0.3990 1.2428 0.206 Uiso 1 1 calc R . .
H55B H 0.5478 0.3767 1.2946 0.206 Uiso 1 1 calc R . .
C56 C 0.7073(15) 0.3469(4) 1.2314(11) 0.159(6) Uani 1 1 d DU A .
C57 C 0.8139(14) 0.3616(5) 1.2945(13) 0.243(10) Uani 1 1 d DU . .
H57A H 0.8989 0.3516 1.2964 0.364 Uiso 1 1 d R . .
H57B H 0.8225 0.3836 1.2859 0.364 Uiso 1 1 d R . .
H57C H 0.7855 0.3583 1.3442 0.364 Uiso 1 1 d R . .
N1 N 0.2646(8) 0.36573(19) 0.7584(5) 0.066(3) Uani 1 1 d . . .
N2 N 0.0730(8) 0.41382(16) 0.9320(5) 0.050(2) Uani 1 1 d . . .
N3 N 0.4396(9) 0.3574(2) 1.0200(6) 0.093(3) Uani 1 1 d U . .
N4 N 0.6497(7) 0.41306(18) 0.8680(5) 0.054(2) Uani 1 1 d . . .
N5 N 0.4667(9) 0.4534(2) 1.0442(6) 0.085(3) Uani 1 1 d U . .
N6 N 0.2832(11) 0.4638(2) 0.7788(6) 0.097(3) Uani 1 1 d U . .
N7 N 0.4043(10) 0.3052(2) 1.2207(5) 0.071(3) Uani 1 1 d . . .
N8 N 0.2925(13) 0.3128(2) 1.5608(8) 0.119(5) Uani 1 1 d . . .
N13 N 0.0578(13) 0.3187(3) 0.6434(8) 0.100(4) Uani 1 1 d U . .
N14 N 0.2752(13) 0.2966(2) 0.7369(6) 0.092(3) Uani 1 1 d DU . .
N15 N 0.1267(10) 0.3695(3) 0.5818(6) 0.088(3) Uani 1 1 d . . .
N16 N -0.1384(8) 0.4657(2) 0.8718(7) 0.071(3) Uani 1 1 d U . .
N17 N -0.1629(8) 0.4417(2) 1.0050(6) 0.065(2) Uani 1 1 d U . .
N18 N -0.1051(9) 0.4214(3) 0.7780(6) 0.073(3) Uani 1 1 d U . .
N19 N 0.6277(15) 0.3058(4) 1.1244(10) 0.130(5) Uani 1 1 d U . .
N20 N 0.5860(12) 0.3572(4) 1.1990(7) 0.134(5) Uani 1 1 d DU . .
N21 N 0.3913(12) 0.2874(2) 1.0437(6) 0.099(3) Uani 1 1 d DU . .
O1 O 0.4801(9) 0.3292(2) 0.7164(6) 0.106(3) Uani 1 1 d U . .
O2 O 0.3879(7) 0.37477(17) 0.6174(5) 0.073(2) Uani 1 1 d U . .
O3 O -0.1424(7) 0.36837(17) 0.8427(5) 0.074(2) Uani 1 1 d . . .
O4 O -0.1506(7) 0.38024(17) 0.9959(5) 0.074(2) Uani 1 1 d U . .
O5 O 0.2117(7) 0.32713(16) 1.0719(4) 0.0624(19) Uani 1 1 d . . .
O6 O 0.3385(10) 0.36897(19) 1.1729(5) 0.105(3) Uani 1 1 d U . .
O7 O 0.553(2) 0.4786(4) 0.1963(9) 0.269(8) Uani 1 1 d U . .
O8 O 0.168(3) 0.4307(6) 0.3188(16) 0.393(13) Uani 1 1 d U . .
O9 O 0.275(3) 0.4829(7) 0.6352(16) 0.422(14) Uani 1 1 d U . .
O10 O 0.451(4) 0.4748(10) 0.330(2) 0.55(2) Uani 1 1 d U . .
O11 O 0.565(3) 0.4667(8) 0.704(2) 0.470(17) Uani 1 1 d U . .


_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 N8 2.069(10) 1_554 ?
Co1 N1 2.072(8) . ?
Co1 N14 2.162(10) . ?
Co1 N13 2.181(11) . ?
Co1 N15 2.205(12) . ?
Co1 O1 2.271(10) . ?
Co1 O2 2.275(7) . ?
Co2 N2 2.116(8) . ?
Co2 N4 2.128(8) 1_455 ?
Co2 N16 2.131(9) . ?
Co2 N17 2.143(9) . ?
Co2 N18 2.177(10) . ?
Co2 O3 2.300(7) . ?
Co2 O4 2.302(7) . ?
Co3 N7 2.091(9) . ?
Co3 N3 2.095(9) . ?
Co3 N19 2.149(15) . ?
Co3 N20 2.186(12) . ?
Co3 N21 2.187(11) . ?
Co3 O6 2.281(9) . ?
Co3 O5 2.292(7) . ?
Fe1 C6 1.886(10) . ?
Fe1 C1 1.942(10) . ?
Fe1 C4 1.943(9) . ?
Fe1 C5 1.943(11) . ?
Fe1 C2 1.948(9) . ?
Fe1 C3 1.949(11) . ?
Fe2 C12' 1.77(4) . ?
Fe2 C11 1.79(3) . ?
Fe2 C9' 1.80(3) . ?
Fe2 C7 1.931(12) . ?
Fe2 C8 1.942(13) . ?
Fe2 C9 1.96(2) . ?
Fe2 C10 1.96(2) . ?
Fe2 C11' 2.03(2) . ?
Fe2 C10' 2.04(4) . ?
Fe2 C12 2.039(18) . ?
C1 N1 1.151(11) . ?
C2 N2 1.155(10) . ?
C3 N3 1.123(11) . ?
C4 N4 1.147(10) . ?
C5 N5 1.140(11) . ?
C6 N6 1.178(12) . ?
C7 N7 1.147(12) . ?
C8 N8 1.141(13) . ?
C9 N9 1.05(2) . ?
C10 N10 1.10(3) . ?
C11 N11 1.12(3) . ?
C12 N12 1.08(2) . ?
C9' N9' 1.08(3) . ?
C10' N10' 1.32(4) . ?
C11' N11' 1.17(3) . ?
C12' N12' 1.06(4) . ?
C13 N13 1.320(19) . ?
C13 C26 1.373(10) . ?
C13 C14 1.379(10) . ?
C14 C15 1.337(10) . ?
C15 C16 1.384(7) . ?
C16 C17 1.387(9) . ?
C17 N13 1.360(18) . ?
C17 C18 1.408(19) . ?
C18 N14 1.294(16) . ?
C18 C19 1.538(19) . ?
C20 N14 1.453(9) . ?
C20 C21 1.543(19) . ?
C21 O1 1.440(15) . ?
C22 O1 1.415(13) . ?
C22 C23 1.458(16) . ?
C23 O2 1.321(13) . ?
C24 O2 1.444(15) . ?
C24 C25 1.473(17) . ?
C25 N15 1.393(15) . ?
C26 N15 1.178(19) . ?
C26 C27 1.453(10) . ?
C28 C29 1.361(16) . ?
C28 N16 1.397(14) . ?
C28 C41 1.417(17) . ?
C29 C30 1.384(9) . ?
C30 C31 1.371(19) . ?
C31 C32 1.446(17) . ?
C32 N16 1.308(15) . ?
C32 C33 1.474(17) . ?
C33 N17 1.299(13) . ?
C33 C34 1.478(15) . ?
C35 N17 1.378(14) . ?
C35 C36 1.470(16) . ?
C36 O4 1.460(12) . ?
C37 O4 1.435(13) . ?
C37 C38 1.504(16) . ?
C38 O3 1.449(13) . ?
C39 O3 1.399(13) . ?
C39 C40 1.462(17) . ?
C40 N18 1.456(15) . ?
C41 N18 1.217(15) . ?
C41 C42 1.521(18) . ?
C43 C44 1.411(10) . ?
C43 C56 1.45(2) . ?
C43 N19 1.47(2) . ?
C44 C45 1.37(2) . ?
C45 C46 1.41(2) . ?
C46 C47 1.415(10) . ?
C47 N19 1.19(2) . ?
C47 C48 1.46(2) . ?
C48 N21 1.34(2) . ?
C48 C49 1.440(15) . ?
C50 N21 1.442(9) . ?
C50 C51 1.457(15) . ?
C51 O5 1.428(12) . ?
C52 O5 1.398(11) . ?
C52 C53 1.488(15) . ?
C53 O6 1.418(14) . ?
C54 O6 1.455(16) . ?
C54 C55 1.458(9) . ?
C55 N20 1.394(7) . ?
C56 N20 1.325(10) . ?
C56 C57 1.507(10) . ?
N4 Co2 2.128(8) 1_655 ?
N8 Co1 2.069(10) 1_556 ?

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
N8 Co1 N1 168.8(4) 1_554 . ?
N8 Co1 N14 95.3(4) 1_554 . ?
N1 Co1 N14 89.7(4) . . ?
N8 Co1 N13 90.5(4) 1_554 . ?
N1 Co1 N13 100.5(3) . . ?
N14 Co1 N13 74.7(5) . . ?
N8 Co1 N15 89.8(5) 1_554 . ?
N1 Co1 N15 91.6(4) . . ?
N14 Co1 N15 146.2(5) . . ?
N13 Co1 N15 71.9(5) . . ?
N8 Co1 O1 88.5(5) 1_554 . ?
N1 Co1 O1 83.6(3) . . ?
N14 Co1 O1 71.5(4) . . ?
N13 Co1 O1 146.0(5) . . ?
N15 Co1 O1 142.1(4) . . ?
N8 Co1 O2 84.4(3) 1_554 . ?
N1 Co1 O2 85.5(3) . . ?
N14 Co1 O2 142.2(4) . . ?
N13 Co1 O2 143.0(5) . . ?
N15 Co1 O2 71.5(4) . . ?
O1 Co1 O2 70.7(3) . . ?
N2 Co2 N4 171.4(3) . 1_455 ?
N2 Co2 N16 94.6(3) . . ?
N4 Co2 N16 93.9(3) 1_455 . ?
N2 Co2 N17 95.6(3) . . ?
N4 Co2 N17 88.2(3) 1_455 . ?
N16 Co2 N17 73.4(4) . . ?
N2 Co2 N18 85.0(3) . . ?
N4 Co2 N18 96.2(3) 1_455 . ?
N16 Co2 N18 72.5(4) . . ?
N17 Co2 N18 145.8(4) . . ?
N2 Co2 O3 89.0(3) . . ?
N4 Co2 O3 83.4(3) 1_455 . ?
N16 Co2 O3 142.4(4) . . ?
N17 Co2 O3 143.6(3) . . ?
N18 Co2 O3 70.5(4) . . ?
N2 Co2 O4 88.0(3) . . ?
N4 Co2 O4 85.8(3) 1_455 . ?
N16 Co2 O4 146.1(4) . . ?
N17 Co2 O4 72.8(3) . . ?
N18 Co2 O4 141.3(4) . . ?
O3 Co2 O4 71.3(3) . . ?
N7 Co3 N3 168.8(4) . . ?
N7 Co3 N19 92.5(4) . . ?
N3 Co3 N19 98.6(4) . . ?
N7 Co3 N20 87.7(4) . . ?
N3 Co3 N20 93.7(4) . . ?
N19 Co3 N20 74.3(7) . . ?
N7 Co3 N21 92.7(4) . . ?
N3 Co3 N21 91.8(4) . . ?
N19 Co3 N21 75.2(6) . . ?
N20 Co3 N21 149.5(5) . . ?
N7 Co3 O6 82.5(3) . . ?
N3 Co3 O6 87.6(4) . . ?
N19 Co3 O6 142.8(6) . . ?
N20 Co3 O6 68.7(5) . . ?
N21 Co3 O6 141.6(4) . . ?
N7 Co3 O5 87.4(3) . . ?
N3 Co3 O5 84.2(3) . . ?
N19 Co3 O5 146.4(5) . . ?
N20 Co3 O5 139.2(5) . . ?
N21 Co3 O5 71.3(3) . . ?
O6 Co3 O5 70.5(3) . . ?
C6 Fe1 C1 87.8(4) . . ?
C6 Fe1 C4 89.0(4) . . ?
C1 Fe1 C4 91.9(3) . . ?
C6 Fe1 C5 94.3(4) . . ?
C1 Fe1 C5 177.9(4) . . ?
C4 Fe1 C5 87.8(4) . . ?
C6 Fe1 C2 88.7(4) . . ?
C1 Fe1 C2 90.0(4) . . ?
C4 Fe1 C2 176.9(4) . . ?
C5 Fe1 C2 90.4(4) . . ?
C6 Fe1 C3 179.0(4) . . ?
C1 Fe1 C3 91.3(4) . . ?
C4 Fe1 C3 91.5(4) . . ?
C5 Fe1 C3 86.6(4) . . ?
C2 Fe1 C3 90.9(4) . . ?
C12' Fe2 C11 141.4(18) . . ?
C12' Fe2 C9' 91.4(18) . . ?
C11 Fe2 C9' 127.1(15) . . ?
C12' Fe2 C7 92.6(12) . . ?
C11 Fe2 C7 93.8(9) . . ?
C9' Fe2 C7 79.1(9) . . ?
C12' Fe2 C8 89.7(13) . . ?
C11 Fe2 C8 83.1(9) . . ?
C9' Fe2 C8 103.0(9) . . ?
C7 Fe2 C8 176.9(5) . . ?
C12' Fe2 C9 121.5(16) . . ?
C11 Fe2 C9 95.6(12) . . ?
C9' Fe2 C9 35.3(10) . . ?
C7 Fe2 C9 96.2(7) . . ?
C8 Fe2 C9 84.4(7) . . ?
C12' Fe2 C10 51.6(15) . . ?
C11 Fe2 C10 91.1(12) . . ?
C9' Fe2 C10 139.2(12) . . ?
C7 Fe2 C10 85.4(7) . . ?
C8 Fe2 C10 94.4(7) . . ?
C9 Fe2 C10 173.1(9) . . ?
C12' Fe2 C11' 174.4(15) . . ?
C11 Fe2 C11' 37.0(11) . . ?
C9' Fe2 C11' 90.4(13) . . ?
C7 Fe2 C11' 82.6(7) . . ?
C8 Fe2 C11' 95.0(7) . . ?
C9 Fe2 C11' 62.1(9) . . ?
C10 Fe2 C11' 124.8(10) . . ?
C12' Fe2 C10' 96.9(18) . . ?
C11 Fe2 C10' 44.9(12) . . ?
C9' Fe2 C10' 167.7(13) . . ?
C7 Fe2 C10' 91.5(10) . . ?
C8 Fe2 C10' 86.2(10) . . ?
C9 Fe2 C10' 140.3(12) . . ?
C10 Fe2 C10' 46.2(11) . . ?
C11' Fe2 C10' 80.5(13) . . ?
C12' Fe2 C12 35.2(14) . . ?
C11 Fe2 C12 171.9(10) . . ?
C9' Fe2 C12 57.4(11) . . ?
C7 Fe2 C12 93.8(5) . . ?
C8 Fe2 C12 89.3(6) . . ?
C9 Fe2 C12 86.4(8) . . ?
C10 Fe2 C12 86.7(8) . . ?
C11' Fe2 C12 147.5(9) . . ?
C10' Fe2 C12 132.0(12) . . ?
N1 C1 Fe1 178.6(9) . . ?
N2 C2 Fe1 176.8(9) . . ?
N3 C3 Fe1 175.5(11) . . ?
N4 C4 Fe1 176.3(8) . . ?
N5 C5 Fe1 177.8(10) . . ?
N6 C6 Fe1 177.1(9) . . ?
N7 C7 Fe2 175.4(9) . . ?
N8 C8 Fe2 175.5(10) . . ?
N9 C9 Fe2 177(2) . . ?
N10 C10 Fe2 178(2) . . ?
N11 C11 Fe2 161(3) . . ?
N12 C12 Fe2 176.7(17) . . ?
N9' C9' Fe2 170(3) . . ?
N10' C10' Fe2 177(3) . . ?
N11' C11' Fe2 173(2) . . ?
N12' C12' Fe2 151(4) . . ?
N13 C13 C26 102.8(16) . . ?
N13 C13 C14 106.6(17) . . ?
C26 C13 C14 148(2) . . ?
C15 C14 C13 126(2) . . ?
C14 C15 C16 125.3(18) . . ?
C15 C16 C17 106.7(17) . . ?
N13 C17 C16 125.0(18) . . ?
N13 C17 C18 119.2(13) . . ?
C16 C17 C18 115.7(18) . . ?
N14 C18 C17 115.8(14) . . ?
N14 C18 C19 121.9(16) . . ?
C17 C18 C19 122.2(15) . . ?
N14 C20 C21 110.2(13) . . ?
O1 C21 C20 105.5(14) . . ?
O1 C22 C23 111.9(11) . . ?
O2 C23 C22 108.1(11) . . ?
O2 C24 C25 107.7(11) . . ?
N15 C25 C24 108.6(12) . . ?
N15 C26 C13 134(2) . . ?
N15 C26 C27 116.7(18) . . ?
C13 C26 C27 107(2) . . ?
C29 C28 N16 117.2(13) . . ?
C29 C28 C41 130.1(14) . . ?
N16 C28 C41 112.6(11) . . ?
C28 C29 C30 118.3(14) . . ?
C31 C30 C29 125.5(15) . . ?
C30 C31 C32 114.3(15) . . ?
N16 C32 C31 119.5(14) . . ?
N16 C32 C33 116.1(12) . . ?
C31 C32 C33 124.4(14) . . ?
N17 C33 C32 112.8(11) . . ?
N17 C33 C34 125.6(14) . . ?
C32 C33 C34 121.6(13) . . ?
N17 C35 C36 113.2(12) . . ?
O4 C36 C35 106.9(9) . . ?
O4 C37 C38 104.7(10) . . ?
O3 C38 C37 106.1(9) . . ?
O3 C39 C40 107.8(11) . . ?
N18 C40 C39 110.4(11) . . ?
N18 C41 C28 118.6(13) . . ?
N18 C41 C42 127.0(15) . . ?
C28 C41 C42 114.4(14) . . ?
C44 C43 C56 125(2) . . ?
C44 C43 N19 113(2) . . ?
C56 C43 N19 121.6(16) . . ?
C45 C44 C43 116(2) . . ?
C44 C45 C46 126.2(18) . . ?
C45 C46 C47 115(2) . . ?
N19 C47 C46 118(2) . . ?
N19 C47 C48 117.7(17) . . ?
C46 C47 C48 124(2) . . ?
N21 C48 C49 124.2(19) . . ?
N21 C48 C47 118.2(16) . . ?
C49 C48 C47 116(2) . . ?
N21 C50 C51 105.2(10) . . ?
O5 C51 C50 108.4(10) . . ?
O5 C52 C53 106.5(9) . . ?
O6 C53 C52 105.9(9) . . ?
O6 C54 C55 104.9(13) . . ?
N20 C55 C54 113.0(15) . . ?
N20 C56 C43 106.3(16) . . ?
N20 C56 C57 129.7(14) . . ?
C43 C56 C57 122.6(16) . . ?
C1 N1 Co1 162.6(8) . . ?
C2 N2 Co2 156.8(8) . . ?
C3 N3 Co3 160.0(9) . . ?
C4 N4 Co2 157.8(8) . 1_655 ?
C7 N7 Co3 154.0(9) . . ?
C8 N8 Co1 158.8(11) . 1_556 ?
C13 N13 C17 128.1(14) . . ?
C13 N13 Co1 119.3(11) . . ?
C17 N13 Co1 112.6(11) . . ?
C18 N14 C20 121.4(14) . . ?
C18 N14 Co1 117.6(11) . . ?
C20 N14 Co1 121.0(10) . . ?
C26 N15 C25 129.2(15) . . ?
C26 N15 Co1 104.9(13) . . ?
C25 N15 Co1 119.0(8) . . ?
C32 N16 C28 125.2(11) . . ?
C32 N16 Co2 117.8(10) . . ?
C28 N16 Co2 117.0(8) . . ?
C33 N17 C35 121.1(12) . . ?
C33 N17 Co2 119.6(9) . . ?
C35 N17 Co2 119.1(8) . . ?
C41 N18 C40 121.7(12) . . ?
C41 N18 Co2 119.3(10) . . ?
C40 N18 Co2 118.9(8) . . ?
C47 N19 C43 130.8(19) . . ?
C47 N19 Co3 117.9(16) . . ?
C43 N19 Co3 111.3(13) . . ?
C56 N20 C55 111.7(11) . . ?
C56 N20 Co3 122.8(12) . . ?
C55 N20 Co3 122.5(10) . . ?
C48 N21 C50 129.7(13) . . ?
C48 N21 Co3 110.1(11) . . ?
C50 N21 Co3 119.1(8) . . ?
C22 O1 C21 121.3(11) . . ?
C22 O1 Co1 112.6(9) . . ?
C21 O1 Co1 118.1(9) . . ?
C23 O2 C24 116.6(10) . . ?
C23 O2 Co1 117.2(7) . . ?
C24 O2 Co1 110.9(7) . . ?
C39 O3 C38 112.1(10) . . ?
C39 O3 Co2 111.0(7) . . ?
C38 O3 Co2 113.2(7) . . ?
C37 O4 C36 113.9(9) . . ?
C37 O4 Co2 112.0(7) . . ?
C36 O4 Co2 110.2(6) . . ?
C52 O5 C51 115.7(8) . . ?
C52 O5 Co3 112.6(6) . . ?
C51 O5 Co3 109.1(6) . . ?
C53 O6 C54 117.4(10) . . ?
C53 O6 Co3 114.8(7) . . ?
C54 O6 Co3 118.2(9) . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
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
1 -0.016 0.000 0.000 648.2 19.0
2 0.043 0.500 0.500 648.2 19.1
_platon_squeeze_details          
;
The 38 electrons were removed from the unit-cell contents, corresponding to 1 water molecule.
;


_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.131
