# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_p21n
_database_code_depnum_ccdc_archive 'CCDC 1050210'
_audit_update_record             
;
2015-02-18 deposited with the CCDC.
2015-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'FeII(DMIP)2(NCS)2] '
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H44 Cl2 Fe N16 S2'
_chemical_formula_weight         939.78

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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)/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                   11.530(2)
_cell_length_b                   15.840(3)
_cell_length_c                   12.190(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.79(3)
_cell_angle_gamma                90.00
_cell_volume                     2162.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_monochromator  silicon
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'scans in phi'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35608
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         28.85
_reflns_number_total             5373
_reflns_number_gt                4625
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Blu-Ice (McPhillips et al, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'

_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)+(0.0784P)²+9.1193P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5373
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0825
_refine_ls_wR_factor_ref         0.2052
_refine_ls_wR_factor_gt          0.1984
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_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
Fe1 Fe 0.0000 0.0000 0.0000 0.01942(19) Uani 1 2 d S . .
Cl1 Cl -0.26817(10) 0.18591(7) 0.41454(10) 0.0380(3) Uani 1 1 d . . .
S1 S -0.30529(11) 0.21047(7) 0.02233(9) 0.0370(3) Uani 1 1 d . . .
N1 N -0.1220(3) 0.0976(2) 0.0064(3) 0.0266(7) Uani 1 1 d . . .
C1 C -0.1986(4) 0.1447(2) 0.0127(3) 0.0261(7) Uani 1 1 d . . .
N2 N -0.0100(3) -0.04396(19) 0.1691(2) 0.0218(6) Uani 1 1 d . . .
C2 C -0.0379(4) -0.1247(2) 0.1853(3) 0.0266(7) Uani 1 1 d . . .
H2 H -0.0602 -0.1608 0.1214 0.032 Uiso 1 1 calc R . .
N3 N 0.1523(3) 0.0756(2) 0.0941(3) 0.0230(6) Uani 1 1 d . . .
C3 C -0.0355(4) -0.1578(2) 0.2915(3) 0.0273(8) Uani 1 1 d . . .
H3 H -0.0614 -0.2139 0.2996 0.033 Uiso 1 1 calc R . .
N4 N 0.0520(3) 0.09079(19) 0.2402(2) 0.0208(6) Uani 1 1 d . . .
C4 C 0.0053(4) -0.1073(2) 0.3843(3) 0.0270(8) Uani 1 1 d . . .
H4 H 0.0112 -0.1287 0.4582 0.032 Uiso 1 1 calc R . .
N5 N -0.1005(3) 0.13620(19) 0.3202(3) 0.0228(6) Uani 1 1 d . . .
C5 C 0.0377(4) -0.0247(3) 0.3687(3) 0.0260(7) Uani 1 1 d . . .
H5 H 0.0682 0.0108 0.4317 0.031 Uiso 1 1 calc R . .
N6 N 0.0059(3) 0.23221(19) 0.2290(3) 0.0226(6) Uani 1 1 d . . .
C6 C 0.0247(3) 0.0049(2) 0.2596(3) 0.0206(6) Uani 1 1 d . . .
N7 N -0.1491(3) 0.2825(2) 0.3128(3) 0.0305(7) Uani 1 1 d . . .
C7 C 0.1524(3) 0.1085(2) 0.1949(3) 0.0213(7) Uani 1 1 d . . .
N8 N -0.0545(4) 0.3725(2) 0.2141(3) 0.0374(9) Uani 1 1 d . . .
C8 C 0.2462(3) 0.1558(3) 0.2587(3) 0.0289(8) Uani 1 1 d . . .
H8 H 0.2432 0.1775 0.3306 0.035 Uiso 1 1 calc R . .
C9 C 0.3443(4) 0.1704(3) 0.2141(4) 0.0341(9) Uani 1 1 d . . .
H9 H 0.4095 0.2033 0.2545 0.041 Uiso 1 1 calc R . .
C10 C 0.3459(4) 0.1366(3) 0.1101(4) 0.0330(9) Uani 1 1 d . . .
H10 H 0.4121 0.1460 0.0779 0.040 Uiso 1 1 calc R . .
C11 C 0.2501(3) 0.0889(3) 0.0534(3) 0.0289(8) Uani 1 1 d . . .
H11 H 0.2529 0.0644 -0.0170 0.035 Uiso 1 1 calc R . .
C12 C -0.0166(3) 0.1564(2) 0.2643(3) 0.0201(6) Uani 1 1 d . . .
C13 C -0.1593(4) 0.2043(2) 0.3396(3) 0.0259(7) Uani 1 1 d . . .
C14 C -0.0647(4) 0.2947(2) 0.2525(3) 0.0266(8) Uani 1 1 d . . .
C15 C 0.0315(5) 0.3918(3) 0.1449(4) 0.0416(11) Uani 1 1 d . . .
H15 H 0.0154 0.4525 0.1242 0.050 Uiso 1 1 calc R . .
C16 C 0.0020(5) 0.3482(4) 0.0349(4) 0.0542(14) Uani 1 1 d . . .
H16A H 0.0360 0.2912 0.0436 0.081 Uiso 1 1 calc R . .
H16B H 0.0353 0.3799 -0.0195 0.081 Uiso 1 1 calc R . .
H16C H -0.0850 0.3446 0.0074 0.081 Uiso 1 1 calc R . .
C17 C 0.1552(5) 0.3925(4) 0.2140(5) 0.0542(14) Uani 1 1 d . . .
H17B H 0.1566 0.4160 0.2887 0.081 Uiso 1 1 calc R . .
H17A H 0.2049 0.4273 0.1769 0.081 Uiso 1 1 calc R . .
H17C H 0.1864 0.3347 0.2224 0.081 Uiso 1 1 calc R . .
C18 C -0.1533(7) 0.4394(3) 0.2211(5) 0.0547(16) Uani 1 1 d . . .
H18 H -0.2081 0.4124 0.2631 0.066 Uiso 1 1 calc R . .
C19 C -0.0933(6) 0.5126(4) 0.2919(5) 0.0554(14) Uani 1 1 d . . .
H19C H -0.0398 0.5414 0.2526 0.083 Uiso 1 1 calc R . .
H19A H -0.0471 0.4915 0.3649 0.083 Uiso 1 1 calc R . .
H19B H -0.1542 0.5523 0.3043 0.083 Uiso 1 1 calc R . .
C20 C -0.2258(5) 0.4616(3) 0.1079(5) 0.0472(12) Uani 1 1 d . . .
H20A H -0.2869 0.5028 0.1152 0.071 Uiso 1 1 calc R . .
H20C H -0.2645 0.4107 0.0705 0.071 Uiso 1 1 calc R . .
H20B H -0.1742 0.4859 0.0629 0.071 Uiso 1 1 calc R . .


_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 N1 2.105(3) . ?
Fe1 N1 2.105(3) 3 ?
Fe1 N2 2.205(3) . ?
Fe1 N2 2.205(3) 3 ?
Fe1 N3 2.208(3) 3 ?
Fe1 N3 2.208(3) . ?
Cl1 C13 1.744(4) . ?
S1 C1 1.637(4) . ?
N1 C1 1.172(5) . ?
N2 C6 1.329(5) . ?
N2 C2 1.345(5) . ?
C2 C3 1.390(5) . ?
C2 H2 0.9500 . ?
N3 C7 1.333(5) . ?
N3 C11 1.352(4) . ?
C3 C4 1.374(6) . ?
C3 H3 0.9500 . ?
N4 C12 1.379(4) . ?
N4 C7 1.424(4) . ?
N4 C6 1.429(4) . ?
C4 C5 1.385(6) . ?
C4 H4 0.9500 . ?
N5 C13 1.324(5) . ?
N5 C12 1.348(4) . ?
C5 C6 1.384(5) . ?
C5 H5 0.9500 . ?
N6 C12 1.322(4) . ?
N6 C14 1.355(5) . ?
N7 C13 1.294(5) . ?
N7 C14 1.366(5) . ?
C7 C8 1.392(5) . ?
N8 C14 1.332(5) . ?
N8 C15 1.479(6) . ?
N8 C18 1.573(7) . ?
C8 C9 1.386(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(6) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C15 C16 1.474(7) . ?
C15 C17 1.474(7) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.475(8) . ?
C18 C19 1.511(8) . ?
C18 H18 1.0000 . ?
C19 H19C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20C 0.9800 . ?
C20 H20B 0.9800 . ?

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
N1 Fe1 N1 180.0(2) . 3 ?
N1 Fe1 N2 90.75(12) . . ?
N1 Fe1 N2 89.25(12) 3 . ?
N1 Fe1 N2 89.25(12) . 3 ?
N1 Fe1 N2 90.75(12) 3 3 ?
N2 Fe1 N2 180.0(2) . 3 ?
N1 Fe1 N3 87.83(12) . 3 ?
N1 Fe1 N3 92.17(12) 3 3 ?
N2 Fe1 N3 95.85(11) . 3 ?
N2 Fe1 N3 84.15(11) 3 3 ?
N1 Fe1 N3 92.17(12) . . ?
N1 Fe1 N3 87.83(12) 3 . ?
N2 Fe1 N3 84.15(11) . . ?
N2 Fe1 N3 95.85(11) 3 . ?
N3 Fe1 N3 180.0(3) 3 . ?
C1 N1 Fe1 172.1(3) . . ?
N1 C1 S1 179.7(4) . . ?
C6 N2 C2 117.8(3) . . ?
C6 N2 Fe1 121.3(2) . . ?
C2 N2 Fe1 120.4(2) . . ?
N2 C2 C3 122.9(4) . . ?
N2 C2 H2 118.6 . . ?
C3 C2 H2 118.6 . . ?
C7 N3 C11 117.4(3) . . ?
C7 N3 Fe1 121.1(2) . . ?
C11 N3 Fe1 121.6(3) . . ?
C4 C3 C2 118.3(4) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C12 N4 C7 119.7(3) . . ?
C12 N4 C6 121.5(3) . . ?
C7 N4 C6 118.9(3) . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C13 N5 C12 110.9(3) . . ?
C6 C5 C4 118.7(4) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C12 N6 C14 114.9(3) . . ?
N2 C6 C5 122.8(3) . . ?
N2 C6 N4 116.8(3) . . ?
C5 C6 N4 120.3(3) . . ?
C13 N7 C14 113.0(3) . . ?
N3 C7 C8 123.7(3) . . ?
N3 C7 N4 117.3(3) . . ?
C8 C7 N4 119.0(3) . . ?
C14 N8 C15 121.3(4) . . ?
C14 N8 C18 118.5(4) . . ?
C15 N8 C18 118.9(4) . . ?
C9 C8 C7 117.9(4) . . ?
C9 C8 H8 121.0 . . ?
C7 C8 H8 121.0 . . ?
C10 C9 C8 119.1(4) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C11 C10 C9 119.2(4) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
N3 C11 C10 122.7(4) . . ?
N3 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
N6 C12 N5 126.8(3) . . ?
N6 C12 N4 116.7(3) . . ?
N5 C12 N4 116.5(3) . . ?
N7 C13 N5 130.8(4) . . ?
N7 C13 Cl1 114.3(3) . . ?
N5 C13 Cl1 114.9(3) . . ?
N8 C14 N6 119.6(4) . . ?
N8 C14 N7 117.0(4) . . ?
N6 C14 N7 123.4(3) . . ?
C16 C15 C17 120.4(5) . . ?
C16 C15 N8 112.5(4) . . ?
C17 C15 N8 111.3(4) . . ?
C16 C15 H15 103.4 . . ?
C17 C15 H15 103.4 . . ?
N8 C15 H15 103.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17A 109.5 . . ?
H17B C17 H17A 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
C20 C18 C19 115.6(4) . . ?
C20 C18 N8 111.5(4) . . ?
C19 C18 N8 108.0(5) . . ?
C20 C18 H18 107.1 . . ?
C19 C18 H18 107.1 . . ?
N8 C18 H18 107.1 . . ?
C18 C19 H19C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
H19C C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19C C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20C C20 H20B 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.945
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.803
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.115
_exptl_crystal_recrystallization_method 'Vapour Deposition'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_hs313
_database_code_depnum_ccdc_archive 'CCDC 1050211'
_audit_update_record             
;
2015-02-18 deposited with the CCDC.
2015-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[FeII(DMIP)2(NCSe)2]  '
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H44 Cl2 Fe N16 Se2'
_chemical_formula_weight         1033.58

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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)/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                   11.443(2)
_cell_length_b                   15.924(3)
_cell_length_c                   12.050(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.92(3)
_cell_angle_gamma                90.00
_cell_volume                     2131.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Needle
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    2.240
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_monochromator  silicon
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'scans in phi'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15605
_diffrn_reflns_av_R_equivalents  0.1074
_diffrn_reflns_av_sigmaI/netI    0.1030
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         26.32
_reflns_number_total             4114
_reflns_number_gt                2854
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Blu-Ice (McPhillips et al, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'

_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)+(0.0884P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4114
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_ref         0.1757
_refine_ls_wR_factor_gt          0.1585
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_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
Se1 Se 0.31285(5) 0.20907(3) 0.48330(5) 0.0462(2) Uani 1 1 d . . .
Fe1 Fe 0.0000 0.0000 0.5000 0.0293(3) Uani 1 2 d S . .
Cl1 Cl -0.26057(14) -0.18893(9) 0.91971(14) 0.0519(4) Uani 1 1 d . . .
N1 N 0.1153(4) 0.0912(2) 0.4911(4) 0.0354(10) Uani 1 1 d . . .
C1 C 0.1933(5) 0.1373(3) 0.4889(4) 0.0351(12) Uani 1 1 d . . .
N2 N -0.0057(4) 0.0428(2) 0.6569(4) 0.0332(9) Uani 1 1 d . . .
C2 C -0.0302(5) 0.1241(3) 0.6741(5) 0.0388(13) Uani 1 1 d . . .
H2 H -0.0451 0.1609 0.6103 0.047 Uiso 1 1 calc R . .
N3 N 0.1442(4) -0.0702(2) 0.5796(4) 0.0331(9) Uani 1 1 d . . .
C3 C -0.0346(5) 0.1561(3) 0.7773(5) 0.0449(14) Uani 1 1 d . . .
H3 H -0.0601 0.2123 0.7836 0.054 Uiso 1 1 calc R . .
N4 N 0.0514(4) -0.0921(2) 0.7324(4) 0.0344(10) Uani 1 1 d . . .
C4 C -0.0015(5) 0.1056(3) 0.8734(5) 0.0447(14) Uani 1 1 d . . .
H4 H -0.0006 0.1272 0.9471 0.054 Uiso 1 1 calc R . .
N5 N -0.0966(4) -0.1389(3) 0.8203(4) 0.0361(10) Uani 1 1 d . . .
C5 C 0.0304(5) 0.0229(3) 0.8596(5) 0.0402(13) Uani 1 1 d . . .
H5 H 0.0569 -0.0129 0.9238 0.048 Uiso 1 1 calc R . .
N6 N 0.0055(4) -0.2331(2) 0.7210(4) 0.0363(10) Uani 1 1 d . . .
C6 C 0.0224(5) -0.0061(3) 0.7497(5) 0.0355(12) Uani 1 1 d . . .
N7 N -0.1461(4) -0.2837(2) 0.8105(4) 0.0406(11) Uani 1 1 d . . .
C7 C 0.1483(5) -0.1066(3) 0.6810(5) 0.0377(12) Uani 1 1 d . . .
N8 N -0.0554(5) -0.3724(3) 0.7048(4) 0.0472(12) Uani 1 1 d . . .
C8 C 0.2448(5) -0.1553(3) 0.7377(5) 0.0442(14) Uani 1 1 d . . .
H8 H 0.2445 -0.1813 0.8086 0.053 Uiso 1 1 calc R . .
C9 C 0.3406(5) -0.1651(3) 0.6891(6) 0.0491(15) Uani 1 1 d . . .
H9 H 0.4075 -0.1984 0.7262 0.059 Uiso 1 1 calc R . .
C10 C 0.3400(5) -0.1263(4) 0.5860(6) 0.0487(15) Uani 1 1 d . . .
H10 H 0.4053 -0.1329 0.5508 0.058 Uiso 1 1 calc R . .
C11 C 0.2423(5) -0.0784(3) 0.5367(5) 0.0396(12) Uani 1 1 d . . .
H11 H 0.2435 -0.0491 0.4683 0.048 Uiso 1 1 calc R . .
C12 C -0.0164(5) -0.1583(3) 0.7594(4) 0.0352(12) Uani 1 1 d . . .
C13 C -0.1547(5) -0.2060(3) 0.8394(5) 0.0414(13) Uani 1 1 d . . .
C14 C -0.0630(5) -0.2950(3) 0.7468(5) 0.0415(13) Uani 1 1 d . . .
C15 C 0.0296(6) -0.3914(3) 0.6344(5) 0.0523(16) Uani 1 1 d . . .
H15 H 0.0126 -0.4518 0.6141 0.063 Uiso 1 1 calc R . .
C16 C -0.0022(6) -0.3487(5) 0.5206(6) 0.0672(19) Uani 1 1 d . . .
H16A H -0.0897 -0.3412 0.4965 0.101 Uiso 1 1 calc R . .
H16B H 0.0249 -0.3831 0.4642 0.101 Uiso 1 1 calc R . .
H16C H 0.0373 -0.2937 0.5266 0.101 Uiso 1 1 calc R . .
C17 C 0.1568(6) -0.3930(5) 0.7004(7) 0.073(2) Uani 1 1 d . . .
H17A H 0.1890 -0.3357 0.7083 0.109 Uiso 1 1 calc R . .
H17B H 0.2042 -0.4277 0.6601 0.109 Uiso 1 1 calc R . .
H17C H 0.1615 -0.4168 0.7764 0.109 Uiso 1 1 calc R . .
C18 C -0.1500(8) -0.4392(4) 0.7142(6) 0.071(2) Uani 1 1 d . . .
H18 H -0.2058 -0.4118 0.7556 0.085 Uiso 1 1 calc R . .
C19 C -0.0891(8) -0.5100(5) 0.7904(7) 0.083(3) Uani 1 1 d . . .
H19A H -0.1504 -0.5480 0.8064 0.124 Uiso 1 1 calc R . .
H19B H -0.0412 -0.4868 0.8624 0.124 Uiso 1 1 calc R . .
H19C H -0.0364 -0.5410 0.7518 0.124 Uiso 1 1 calc R . .
C20 C -0.2238(6) -0.4636(4) 0.6023(7) 0.076(2) Uani 1 1 d . . .
H20A H -0.1735 -0.4923 0.5588 0.114 Uiso 1 1 calc R . .
H20B H -0.2596 -0.4134 0.5606 0.114 Uiso 1 1 calc R . .
H20C H -0.2880 -0.5015 0.6123 0.114 Uiso 1 1 calc R . .


_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
Se1 C1 1.796(5) . ?
Fe1 N1 1.983(4) . ?
Fe1 N1 1.983(4) 3_556 ?
Fe1 N2 2.025(4) 3_556 ?
Fe1 N2 2.025(4) . ?
Fe1 N3 2.032(4) . ?
Fe1 N3 2.032(4) 3_556 ?
Cl1 C13 1.744(6) . ?
N1 C1 1.161(7) . ?
N2 C6 1.337(7) . ?
N2 C2 1.351(6) . ?
C2 C3 1.356(8) . ?
C2 H2 0.9500 . ?
N3 C7 1.343(7) . ?
N3 C11 1.351(7) . ?
C3 C4 1.385(8) . ?
C3 H3 0.9500 . ?
N4 C12 1.394(6) . ?
N4 C7 1.413(7) . ?
N4 C6 1.437(6) . ?
C4 C5 1.387(7) . ?
C4 H4 0.9500 . ?
N5 C13 1.308(6) . ?
N5 C12 1.342(7) . ?
C5 C6 1.384(7) . ?
C5 H5 0.9500 . ?
N6 C12 1.324(6) . ?
N6 C14 1.341(7) . ?
N7 C13 1.295(6) . ?
N7 C14 1.370(7) . ?
C7 C8 1.387(7) . ?
N8 C14 1.343(6) . ?
N8 C15 1.468(7) . ?
N8 C18 1.541(8) . ?
C8 C9 1.369(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.366(8) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C15 C17 1.482(9) . ?
C15 C16 1.495(8) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.462(10) . ?
C18 C19 1.514(9) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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
N1 Fe1 N1 180.00(16) . 3_556 ?
N1 Fe1 N2 91.40(16) . 3_556 ?
N1 Fe1 N2 88.60(17) 3_556 3_556 ?
N1 Fe1 N2 88.60(16) . . ?
N1 Fe1 N2 91.40(16) 3_556 . ?
N2 Fe1 N2 180.000(1) 3_556 . ?
N1 Fe1 N3 87.32(16) . . ?
N1 Fe1 N3 92.68(16) 3_556 . ?
N2 Fe1 N3 92.92(16) 3_556 . ?
N2 Fe1 N3 87.08(16) . . ?
N1 Fe1 N3 92.68(16) . 3_556 ?
N1 Fe1 N3 87.32(16) 3_556 3_556 ?
N2 Fe1 N3 87.08(16) 3_556 3_556 ?
N2 Fe1 N3 92.92(16) . 3_556 ?
N3 Fe1 N3 180.0(2) . 3_556 ?
C1 N1 Fe1 171.8(4) . . ?
N1 C1 Se1 179.1(5) . . ?
C6 N2 C2 116.5(4) . . ?
C6 N2 Fe1 122.0(3) . . ?
C2 N2 Fe1 121.3(4) . . ?
N2 C2 C3 123.8(5) . . ?
N2 C2 H2 118.1 . . ?
C3 C2 H2 118.1 . . ?
C7 N3 C11 117.1(5) . . ?
C7 N3 Fe1 120.9(3) . . ?
C11 N3 Fe1 121.8(4) . . ?
C2 C3 C4 119.0(5) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C12 N4 C7 121.2(4) . . ?
C12 N4 C6 121.7(4) . . ?
C7 N4 C6 117.0(4) . . ?
C3 C4 C5 118.5(5) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C13 N5 C12 110.6(4) . . ?
C6 C5 C4 118.2(5) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
C12 N6 C14 114.1(5) . . ?
N2 C6 C5 123.6(4) . . ?
N2 C6 N4 116.8(4) . . ?
C5 C6 N4 119.5(5) . . ?
C13 N7 C14 112.6(4) . . ?
N3 C7 C8 122.6(5) . . ?
N3 C7 N4 117.9(5) . . ?
C8 C7 N4 119.4(5) . . ?
C14 N8 C15 121.3(5) . . ?
C14 N8 C18 119.7(5) . . ?
C15 N8 C18 118.3(5) . . ?
C9 C8 C7 118.5(6) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C8 C9 C10 120.0(6) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 117.7(5) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
N3 C11 C10 123.8(5) . . ?
N3 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
N6 C12 N5 127.7(5) . . ?
N6 C12 N4 115.8(5) . . ?
N5 C12 N4 116.5(4) . . ?
N7 C13 N5 131.1(5) . . ?
N7 C13 Cl1 114.0(4) . . ?
N5 C13 Cl1 114.9(4) . . ?
N6 C14 N8 119.5(5) . . ?
N6 C14 N7 123.8(5) . . ?
N8 C14 N7 116.6(5) . . ?
N8 C15 C17 113.3(5) . . ?
N8 C15 C16 112.8(5) . . ?
C17 C15 C16 119.4(6) . . ?
N8 C15 H15 102.9 . . ?
C17 C15 H15 102.9 . . ?
C16 C15 H15 102.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C19 116.2(6) . . ?
C20 C18 N8 112.1(5) . . ?
C19 C18 N8 109.3(7) . . ?
C20 C18 H18 106.2 . . ?
C19 C18 H18 106.2 . . ?
N8 C18 H18 106.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.951
_diffrn_reflns_theta_full        26.32
_diffrn_measured_fraction_theta_full 0.951
_refine_diff_density_max         0.859
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.121
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeOH -diethyl ether'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_hs272
_database_code_depnum_ccdc_archive 'CCDC 1050212'
_audit_update_record             
;
2015-02-18 deposited with the CCDC.
2015-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[FeII(DPDT)2(NCS)2] '
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H72 Fe N18 S2'
_chemical_formula_weight         1069.25

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'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   21.5412(9)
_cell_length_b                   14.7267(6)
_cell_length_c                   17.5670(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5572.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2272
_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9881
_exptl_absorpt_correction_T_max  0.9921
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(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  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            153684
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         30.08
_reflns_number_total             7925
_reflns_number_gt                6158
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (BrukerAXS, 1997)'
_computing_cell_refinement       'SMART (BrukerAXS, 1997)'
_computing_data_reduction        'SAINT+ (BrukerAXS, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'

_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)+(0.0352P)²+2.6572P] 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         7925
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0785
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.549218(16) 0.2500 0.01623(7) Uani 1 2 d S . .
S1 S 0.37544(2) 0.28367(2) 0.18643(2) 0.04167(11) Uani 1 1 d . . .
N1 N 0.43539(6) 0.44601(7) 0.22323(6) 0.0259(2) Uani 1 1 d . . .
C1 C 0.41063(7) 0.37798(9) 0.20877(7) 0.0243(3) Uani 1 1 d . . .
N2 N 0.43142(5) 0.65129(7) 0.20919(6) 0.0179(2) Uani 1 1 d . . .
C2 C 0.37238(6) 0.64272(9) 0.23368(7) 0.0239(3) Uani 1 1 d . . .
H2 H 0.3634 0.5968 0.2700 0.029 Uiso 1 1 calc R . .
N3 N 0.53437(5) 0.56433(6) 0.13380(5) 0.0174(2) Uani 1 1 d . . .
C3 C 0.32465(6) 0.69690(9) 0.20883(7) 0.0252(3) Uani 1 1 d . . .
H3 H 0.2837 0.6889 0.2278 0.030 Uiso 1 1 calc R . .
N4 N 0.50526(5) 0.71895(6) 0.12972(6) 0.0169(2) Uani 1 1 d . . .
C4 C 0.33753(6) 0.76321(9) 0.15562(7) 0.0242(3) Uani 1 1 d . . .
H4 H 0.3055 0.8022 0.1378 0.029 Uiso 1 1 calc R . .
N5 N 0.50859(5) 0.87646(7) 0.14159(6) 0.0178(2) Uani 1 1 d . . .
C5 C 0.39734(6) 0.77227(8) 0.12853(7) 0.0214(3) Uani 1 1 d . . .
H5 H 0.4071 0.8168 0.0913 0.026 Uiso 1 1 calc R . .
N6 N 0.59984(5) 0.78914(7) 0.11916(6) 0.0187(2) Uani 1 1 d . . .
C6 C 0.44301(5) 0.71492(8) 0.15681(6) 0.0162(2) Uani 1 1 d . . .
N7 N 0.60763(5) 0.95060(7) 0.13318(6) 0.0189(2) Uani 1 1 d . . .
C7 C 0.53187(5) 0.64137(8) 0.09380(6) 0.0165(2) Uani 1 1 d . . .
N8 N 0.51728(5) 1.03154(7) 0.15217(6) 0.0187(2) Uani 1 1 d . . .
C8 C 0.55306(6) 0.64756(9) 0.01935(7) 0.0204(2) Uani 1 1 d . . .
H8 H 0.5498 0.7031 -0.0079 0.025 Uiso 1 1 calc R . .
N9 N 0.69406(5) 0.86031(7) 0.11081(6) 0.0219(2) Uani 1 1 d . . .
C9 C 0.57887(6) 0.57204(9) -0.01438(7) 0.0235(3) Uani 1 1 d . . .
H9 H 0.5945 0.5750 -0.0649 0.028 Uiso 1 1 calc R . .
C10 C 0.58164(6) 0.49173(9) 0.02655(7) 0.0232(3) Uani 1 1 d . . .
H10 H 0.5991 0.4386 0.0047 0.028 Uiso 1 1 calc R . .
C11 C 0.55853(6) 0.49049(8) 0.09949(7) 0.0214(3) Uani 1 1 d . . .
H11 H 0.5597 0.4350 0.1270 0.026 Uiso 1 1 calc R . .
C12 C 0.53947(5) 0.80008(8) 0.13015(6) 0.0165(2) Uani 1 1 d . . .
C13 C 0.54572(6) 0.95085(8) 0.14232(6) 0.0173(2) Uani 1 1 d . . .
C14 C 0.63209(5) 0.86790(8) 0.12151(7) 0.0183(2) Uani 1 1 d . . .
C15 C 0.55301(6) 1.11584(8) 0.15301(7) 0.0214(3) Uani 1 1 d . . .
H15A H 0.5914 1.1057 0.1829 0.026 Uiso 1 1 calc R . .
H15B H 0.5284 1.1629 0.1797 0.026 Uiso 1 1 calc R . .
C16 C 0.57104(7) 1.15206(9) 0.07486(7) 0.0257(3) Uani 1 1 d . . .
H16A H 0.6031 1.1124 0.0520 0.031 Uiso 1 1 calc R . .
H16B H 0.5343 1.1518 0.0410 0.031 Uiso 1 1 calc R . .
C17 C 0.59600(8) 1.24803(9) 0.08201(9) 0.0351(3) Uani 1 1 d . . .
H17A H 0.5622 1.2892 0.0961 0.053 Uiso 1 1 calc R . .
H17B H 0.6138 1.2671 0.0332 0.053 Uiso 1 1 calc R . .
H17C H 0.6282 1.2497 0.1214 0.053 Uiso 1 1 calc R . .
C18 C 0.44964(6) 1.03747(8) 0.15574(7) 0.0201(2) Uani 1 1 d . . .
H18A H 0.4380 1.0911 0.1866 0.024 Uiso 1 1 calc R . .
H18B H 0.4334 0.9829 0.1820 0.024 Uiso 1 1 calc R . .
C19 C 0.41883(6) 1.04503(10) 0.07796(7) 0.0267(3) Uani 1 1 d . . .
H19A H 0.4307 1.1033 0.0540 0.032 Uiso 1 1 calc R . .
H19B H 0.4337 0.9952 0.0448 0.032 Uiso 1 1 calc R . .
C20 C 0.34874(7) 1.04016(10) 0.08474(9) 0.0333(3) Uani 1 1 d . . .
H20A H 0.3368 0.9816 0.1068 0.050 Uiso 1 1 calc R . .
H20B H 0.3300 1.0463 0.0341 0.050 Uiso 1 1 calc R . .
H20C H 0.3340 1.0894 0.1176 0.050 Uiso 1 1 calc R . .
C21 C 0.72086(6) 0.77156(9) 0.09356(8) 0.0239(3) Uani 1 1 d . . .
H21A H 0.6999 0.7250 0.1250 0.029 Uiso 1 1 calc R . .
H21B H 0.7653 0.7720 0.1079 0.029 Uiso 1 1 calc R . .
C22 C 0.71521(6) 0.74501(9) 0.00996(8) 0.0256(3) Uani 1 1 d . . .
H22A H 0.6714 0.7510 -0.0064 0.031 Uiso 1 1 calc R . .
H22B H 0.7406 0.7868 -0.0214 0.031 Uiso 1 1 calc R . .
C23 C 0.73682(7) 0.64806(9) -0.00292(9) 0.0327(3) Uani 1 1 d . . .
H23A H 0.7812 0.6435 0.0086 0.049 Uiso 1 1 calc R . .
H23B H 0.7297 0.6311 -0.0562 0.049 Uiso 1 1 calc R . .
H23C H 0.7135 0.6070 0.0304 0.049 Uiso 1 1 calc R . .
C24 C 0.73454(6) 0.93935(9) 0.10471(8) 0.0253(3) Uani 1 1 d . . .
H24A H 0.7086 0.9944 0.0990 0.030 Uiso 1 1 calc R . .
H24B H 0.7603 0.9334 0.0583 0.030 Uiso 1 1 calc R . .
C25 C 0.77694(7) 0.95135(11) 0.17306(8) 0.0344(3) Uani 1 1 d . . .
H25A H 0.8071 1.0005 0.1622 0.041 Uiso 1 1 calc R . .
H25B H 0.8007 0.8946 0.1812 0.041 Uiso 1 1 calc R . .
C26 C 0.74154(8) 0.97438(13) 0.24528(9) 0.0442(4) Uani 1 1 d . . .
H26A H 0.7202 1.0327 0.2388 0.066 Uiso 1 1 calc R . .
H26B H 0.7706 0.9786 0.2880 0.066 Uiso 1 1 calc R . .
H26C H 0.7109 0.9268 0.2556 0.066 Uiso 1 1 calc R . .


_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 N1 2.1139(11) . ?
Fe1 N1 2.1139(11) 4_655 ?
Fe1 N3 2.1828(10) . ?
Fe1 N3 2.1828(10) 4_655 ?
Fe1 N2 2.2262(10) 4_655 ?
Fe1 N2 2.2262(10) . ?
S1 C1 1.6302(13) . ?
N1 C1 1.1631(17) . ?
N2 C6 1.3368(15) . ?
N2 C2 1.3485(16) . ?
C2 C3 1.3727(19) . ?
C2 H2 0.9500 . ?
N3 C7 1.3355(15) . ?
N3 C11 1.3480(15) . ?
C3 C4 1.3801(18) . ?
C3 H3 0.9500 . ?
N4 C12 1.4038(15) . ?
N4 C6 1.4240(15) . ?
N4 C7 1.4255(15) . ?
C4 C5 1.3800(18) . ?
C4 H4 0.9500 . ?
N5 C12 1.3220(15) . ?
N5 C13 1.3566(15) . ?
C5 C6 1.3885(17) . ?
C5 H5 0.9500 . ?
N6 C12 1.3247(15) . ?
N6 C14 1.3527(15) . ?
N7 C13 1.3432(16) . ?
N7 C14 1.3427(16) . ?
C7 C8 1.3882(16) . ?
N8 C13 1.3481(15) . ?
N8 C15 1.4608(15) . ?
N8 C18 1.4609(16) . ?
C8 C9 1.3774(18) . ?
C8 H8 0.9500 . ?
N9 C14 1.3526(16) . ?
N9 C24 1.4583(16) . ?
N9 C21 1.4605(16) . ?
C9 C10 1.3854(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.3746(17) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C15 C16 1.5231(17) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.5173(18) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.5232(17) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.5164(19) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.5247(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.5186(19) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.5189(19) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.519(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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
N1 Fe1 N1 88.06(6) . 4_655 ?
N1 Fe1 N3 95.08(4) . . ?
N1 Fe1 N3 93.33(4) 4_655 . ?
N1 Fe1 N3 93.33(4) . 4_655 ?
N1 Fe1 N3 95.08(4) 4_655 4_655 ?
N3 Fe1 N3 168.29(5) . 4_655 ?
N1 Fe1 N2 173.76(4) . 4_655 ?
N1 Fe1 N2 88.68(4) 4_655 4_655 ?
N3 Fe1 N2 90.42(4) . 4_655 ?
N3 Fe1 N2 81.66(4) 4_655 4_655 ?
N1 Fe1 N2 88.68(4) . . ?
N1 Fe1 N2 173.76(4) 4_655 . ?
N3 Fe1 N2 81.66(4) . . ?
N3 Fe1 N2 90.42(4) 4_655 . ?
N2 Fe1 N2 95.06(5) 4_655 . ?
C1 N1 Fe1 165.90(11) . . ?
N1 C1 S1 178.56(12) . . ?
C6 N2 C2 117.48(10) . . ?
C6 N2 Fe1 124.82(8) . . ?
C2 N2 Fe1 117.38(8) . . ?
N2 C2 C3 123.41(12) . . ?
N2 C2 H2 118.3 . . ?
C3 C2 H2 118.3 . . ?
C7 N3 C11 117.75(10) . . ?
C7 N3 Fe1 124.40(8) . . ?
C11 N3 Fe1 117.83(8) . . ?
C2 C3 C4 118.43(12) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C12 N4 C6 121.86(9) . . ?
C12 N4 C7 118.26(9) . . ?
C6 N4 C7 119.55(9) . . ?
C5 C4 C3 119.32(12) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C12 N5 C13 113.07(10) . . ?
C4 C5 C6 118.64(11) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C12 N6 C14 113.29(10) . . ?
N2 C6 C5 122.70(11) . . ?
N2 C6 N4 115.80(10) . . ?
C5 C6 N4 121.48(10) . . ?
C13 N7 C14 114.23(10) . . ?
N3 C7 C8 122.56(11) . . ?
N3 C7 N4 117.66(10) . . ?
C8 C7 N4 119.77(10) . . ?
C13 N8 C15 120.72(10) . . ?
C13 N8 C18 120.76(10) . . ?
C15 N8 C18 118.31(10) . . ?
C9 C8 C7 119.01(11) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C14 N9 C24 122.30(11) . . ?
C14 N9 C21 119.52(10) . . ?
C24 N9 C21 117.56(10) . . ?
C8 C9 C10 118.91(11) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 118.66(12) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
N3 C11 C10 123.08(11) . . ?
N3 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
N5 C12 N6 128.29(11) . . ?
N5 C12 N4 117.44(10) . . ?
N6 C12 N4 114.27(10) . . ?
N7 C13 N8 117.97(10) . . ?
N7 C13 N5 125.59(11) . . ?
N8 C13 N5 116.43(11) . . ?
N7 C14 N6 125.51(11) . . ?
N7 C14 N9 118.91(11) . . ?
N6 C14 N9 115.58(11) . . ?
N8 C15 C16 115.02(10) . . ?
N8 C15 H15A 108.5 . . ?
C16 C15 H15A 108.5 . . ?
N8 C15 H15B 108.5 . . ?
C16 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C17 C16 C15 110.00(11) . . ?
C17 C16 H16A 109.7 . . ?
C15 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N8 C18 C19 113.60(10) . . ?
N8 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
N8 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C18 111.09(11) . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N9 C21 C22 113.45(11) . . ?
N9 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
N9 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C21 111.11(11) . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N9 C24 C25 113.23(11) . . ?
N9 C24 H24A 108.9 . . ?
C25 C24 H24A 108.9 . . ?
N9 C24 H24B 108.9 . . ?
C25 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 C26 112.60(12) . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.051
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_hs273ls
_database_code_depnum_ccdc_archive 'CCDC 1050213'
_audit_update_record             
;
2015-02-18 deposited with the CCDC.
2015-04-29 downloaded from the CCDC.
;

_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[FeII(DPDT)2(NCSe)2]  '
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H72 Fe N18 Se2'
_chemical_formula_weight         1163.05

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'
Se Se -0.0929 2.2259 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   21.5709(15)
_cell_length_b                   14.7251(7)
_cell_length_c                   17.349(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5510.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    3339
_cell_measurement_theta_min      2.0409
_cell_measurement_theta_max      32.4376

_exptl_crystal_description       Block
_exptl_crystal_colour            Purple
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2416
_exptl_absorpt_coefficient_mu    1.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7340
_exptl_absorpt_correction_T_max  0.8794
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.3389
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36061
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_sigmaI/netI    0.0913
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         32.51
_reflns_number_total             9144
_reflns_number_gt                4838
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'

_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)+(0.1071P)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         9144
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1396
_refine_ls_R_factor_gt           0.0700
_refine_ls_wR_factor_ref         0.2254
_refine_ls_wR_factor_gt          0.1714
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.37831(2) 0.70625(3) 0.18637(3) 0.03870(16) Uani 1 1 d . . .
Fe1 Fe 0.5000 0.43749(4) 0.2500 0.02342(18) Uani 1 2 d S . .
N1 N 0.44238(13) 0.53457(19) 0.22158(19) 0.0277(6) Uani 1 1 d . . .
C1 C 0.41705(17) 0.6012(2) 0.2085(2) 0.0296(8) Uani 1 1 d . . .
N2 N 0.53117(12) 0.43429(18) 0.14235(18) 0.0238(6) Uani 1 1 d . . .
C2 C 0.37729(16) 0.3582(2) 0.2407(2) 0.0288(8) Uani 1 1 d . . .
H2 H 0.3683 0.4056 0.2762 0.035 Uiso 1 1 calc R . .
N3 N 0.43642(12) 0.34779(18) 0.21608(18) 0.0236(6) Uani 1 1 d . . .
C3 C 0.32963(16) 0.3030(2) 0.2165(2) 0.0296(8) Uani 1 1 d . . .
H3 H 0.2888 0.3122 0.2354 0.036 Uiso 1 1 calc R . .
N4 N 0.50876(13) 0.27829(18) 0.13586(19) 0.0246(6) Uani 1 1 d . . .
C4 C 0.34152(17) 0.2347(3) 0.1650(2) 0.0315(8) Uani 1 1 d . . .
H4 H 0.3093 0.1953 0.1484 0.038 Uiso 1 1 calc R . .
N5 N 0.60239(13) 0.20712(18) 0.1197(2) 0.0263(6) Uani 1 1 d . . .
C5 C 0.40110(16) 0.2242(2) 0.1377(2) 0.0286(8) Uani 1 1 d . . .
H5 H 0.4105 0.1783 0.1011 0.034 Uiso 1 1 calc R . .
N6 N 0.51151(12) 0.12094(19) 0.14424(18) 0.0243(6) Uani 1 1 d . . .
C6 C 0.44739(15) 0.2822(2) 0.1649(2) 0.0229(7) Uani 1 1 d . . .
N7 N 0.60969(12) 0.04603(19) 0.13062(19) 0.0269(7) Uani 1 1 d . . .
C7 C 0.53355(14) 0.3575(2) 0.1014(2) 0.0233(7) Uani 1 1 d . . .
N8 N 0.69584(13) 0.1353(2) 0.10712(19) 0.0289(7) Uani 1 1 d . . .
C8 C 0.55693(15) 0.3546(2) 0.0271(2) 0.0270(7) Uani 1 1 d . . .
H8 H 0.5567 0.2992 -0.0010 0.032 Uiso 1 1 calc R . .
N9 N 0.51969(13) -0.03414(19) 0.15140(18) 0.0258(6) Uani 1 1 d . . .
C9 C 0.58038(15) 0.4318(2) -0.0056(2) 0.0284(8) Uani 1 1 d . . .
H9 H 0.5982 0.4304 -0.0557 0.034 Uiso 1 1 calc R . .
C10 C 0.57747(15) 0.5118(2) 0.0358(2) 0.0289(8) Uani 1 1 d . . .
H10 H 0.5929 0.5666 0.0143 0.035 Uiso 1 1 calc R . .
C11 C 0.55208(15) 0.5112(2) 0.1081(2) 0.0266(7) Uani 1 1 d . . .
H11 H 0.5490 0.5669 0.1354 0.032 Uiso 1 1 calc R . .
C12 C 0.54245(16) 0.1968(2) 0.1328(2) 0.0245(7) Uani 1 1 d . . .
C13 C 0.54848(15) 0.0463(2) 0.1418(2) 0.0254(7) Uani 1 1 d . . .
C14 C 0.63393(15) 0.1281(2) 0.1196(2) 0.0266(7) Uani 1 1 d . . .
C15 C 0.73584(16) 0.0564(2) 0.0990(2) 0.0316(8) Uani 1 1 d . . .
H15A H 0.7619 0.0640 0.0524 0.038 Uiso 1 1 calc R . .
H15B H 0.7098 0.0018 0.0914 0.038 Uiso 1 1 calc R . .
C16 C 0.77737(18) 0.0415(3) 0.1677(3) 0.0382(9) Uani 1 1 d . . .
H16A H 0.8063 -0.0088 0.1559 0.046 Uiso 1 1 calc R . .
H16B H 0.8024 0.0969 0.1761 0.046 Uiso 1 1 calc R . .
C17 C 0.74324(19) 0.0194(3) 0.2411(3) 0.0459(11) Uani 1 1 d . . .
H17A H 0.7125 0.0668 0.2516 0.069 Uiso 1 1 calc R . .
H17C H 0.7728 0.0162 0.2839 0.069 Uiso 1 1 calc R . .
H17B H 0.7222 -0.0392 0.2355 0.069 Uiso 1 1 calc R . .
C18 C 0.72305(16) 0.2239(3) 0.0900(2) 0.0306(8) Uani 1 1 d . . .
H18A H 0.7674 0.2229 0.1047 0.037 Uiso 1 1 calc R . .
H18B H 0.7023 0.2705 0.1220 0.037 Uiso 1 1 calc R . .
C19 C 0.71779(16) 0.2509(3) 0.0061(2) 0.0322(8) Uani 1 1 d . . .
H19B H 0.6741 0.2453 -0.0106 0.039 Uiso 1 1 calc R . .
H19A H 0.7430 0.2091 -0.0257 0.039 Uiso 1 1 calc R . .
C20 C 0.73966(17) 0.3476(3) -0.0068(3) 0.0387(9) Uani 1 1 d . . .
H20C H 0.7142 0.3893 0.0239 0.058 Uiso 1 1 calc R . .
H20B H 0.7358 0.3630 -0.0615 0.058 Uiso 1 1 calc R . .
H20A H 0.7831 0.3531 0.0091 0.058 Uiso 1 1 calc R . .
C21 C 0.45202(15) -0.0402(2) 0.1576(2) 0.0271(7) Uani 1 1 d . . .
H21B H 0.4364 0.0145 0.1845 0.033 Uiso 1 1 calc R . .
H21A H 0.4413 -0.0937 0.1895 0.033 Uiso 1 1 calc R . .
C22 C 0.41975(16) -0.0482(3) 0.0808(2) 0.0313(8) Uani 1 1 d . . .
H22A H 0.4304 -0.1071 0.0568 0.038 Uiso 1 1 calc R . .
H22B H 0.4343 0.0008 0.0462 0.038 Uiso 1 1 calc R . .
C23 C 0.35004(17) -0.0415(3) 0.0903(3) 0.0406(10) Uani 1 1 d . . .
H23A H 0.3358 -0.0886 0.1261 0.061 Uiso 1 1 calc R . .
H23B H 0.3300 -0.0500 0.0402 0.061 Uiso 1 1 calc R . .
H23C H 0.3393 0.0185 0.1108 0.061 Uiso 1 1 calc R . .
C24 C 0.55463(17) -0.1187(2) 0.1487(2) 0.0298(8) Uani 1 1 d . . .
H24B H 0.5299 -0.1666 0.1743 0.036 Uiso 1 1 calc R . .
H24A H 0.5932 -0.1107 0.1790 0.036 Uiso 1 1 calc R . .
C25 C 0.57197(17) -0.1515(2) 0.0686(2) 0.0315(8) Uani 1 1 d . . .
H25A H 0.6050 -0.1123 0.0472 0.038 Uiso 1 1 calc R . .
H25B H 0.5354 -0.1474 0.0342 0.038 Uiso 1 1 calc R . .
C26 C 0.59453(19) -0.2493(2) 0.0722(3) 0.0384(9) Uani 1 1 d . . .
H26C H 0.6259 -0.2552 0.1128 0.058 Uiso 1 1 calc R . .
H26B H 0.6127 -0.2663 0.0225 0.058 Uiso 1 1 calc R . .
H26A H 0.5595 -0.2895 0.0837 0.058 Uiso 1 1 calc R . .


_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
Se1 C1 1.800(4) . ?
Fe1 N1 1.957(3) 4_655 ?
Fe1 N1 1.957(3) . ?
Fe1 N2 1.985(3) 4_655 ?
Fe1 N2 1.985(3) . ?
Fe1 N3 1.993(3) . ?
Fe1 N3 1.993(3) 4_655 ?
N1 C1 1.146(4) . ?
N2 C7 1.336(4) . ?
N2 C11 1.356(4) . ?
C2 N3 1.354(4) . ?
C2 C3 1.376(5) . ?
C2 H2 0.9500 . ?
N3 C6 1.333(4) . ?
C3 C4 1.370(5) . ?
C3 H3 0.9500 . ?
N4 C12 1.403(4) . ?
N4 C7 1.416(4) . ?
N4 C6 1.418(4) . ?
C4 C5 1.378(5) . ?
C4 H4 0.9500 . ?
N5 C12 1.322(4) . ?
N5 C14 1.348(4) . ?
C5 C6 1.396(5) . ?
C5 H5 0.9500 . ?
N6 C12 1.317(4) . ?
N6 C13 1.359(4) . ?
N7 C14 1.330(4) . ?
N7 C13 1.335(4) . ?
C7 C8 1.385(5) . ?
N8 C14 1.357(4) . ?
N8 C15 1.455(4) . ?
N8 C18 1.460(5) . ?
C8 C9 1.368(5) . ?
C8 H8 0.9500 . ?
N9 C13 1.348(4) . ?
N9 C24 1.456(4) . ?
N9 C21 1.466(4) . ?
C9 C10 1.381(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.369(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C15 C16 1.507(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.506(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17C 0.9800 . ?
C17 H17B 0.9800 . ?
C18 C19 1.514(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.517(5) . ?
C19 H19B 0.9900 . ?
C19 H19A 0.9900 . ?
C20 H20C 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20A 0.9800 . ?
C21 C22 1.507(5) . ?
C21 H21B 0.9900 . ?
C21 H21A 0.9900 . ?
C22 C23 1.516(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.518(5) . ?
C24 H24B 0.9900 . ?
C24 H24A 0.9900 . ?
C25 C26 1.522(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26C 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26A 0.9800 . ?

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
N1 Fe1 N1 86.18(17) 4_655 . ?
N1 Fe1 N2 89.74(12) 4_655 4_655 ?
N1 Fe1 N2 92.25(12) . 4_655 ?
N1 Fe1 N2 92.25(12) 4_655 . ?
N1 Fe1 N2 89.74(12) . . ?
N2 Fe1 N2 177.28(16) 4_655 . ?
N1 Fe1 N3 174.48(12) 4_655 . ?
N1 Fe1 N3 88.43(12) . . ?
N2 Fe1 N3 91.66(12) 4_655 . ?
N2 Fe1 N3 86.54(12) . . ?
N1 Fe1 N3 88.43(12) 4_655 4_655 ?
N1 Fe1 N3 174.48(12) . 4_655 ?
N2 Fe1 N3 86.54(12) 4_655 4_655 ?
N2 Fe1 N3 91.66(12) . 4_655 ?
N3 Fe1 N3 96.98(16) . 4_655 ?
C1 N1 Fe1 168.0(3) . . ?
N1 C1 Se1 178.8(4) . . ?
C7 N2 C11 117.4(3) . . ?
C7 N2 Fe1 122.2(2) . . ?
C11 N2 Fe1 120.4(2) . . ?
N3 C2 C3 122.8(3) . . ?
N3 C2 H2 118.6 . . ?
C3 C2 H2 118.6 . . ?
C6 N3 C2 117.3(3) . . ?
C6 N3 Fe1 123.7(2) . . ?
C2 N3 Fe1 118.7(2) . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C12 N4 C7 119.5(3) . . ?
C12 N4 C6 122.1(3) . . ?
C7 N4 C6 117.9(3) . . ?
C3 C4 C5 118.7(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C12 N5 C14 113.3(3) . . ?
C4 C5 C6 118.9(3) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C12 N6 C13 112.6(3) . . ?
N3 C6 C5 122.7(3) . . ?
N3 C6 N4 115.6(3) . . ?
C5 C6 N4 121.5(3) . . ?
C14 N7 C13 114.0(3) . . ?
N2 C7 C8 122.4(3) . . ?
N2 C7 N4 117.3(3) . . ?
C8 C7 N4 120.3(3) . . ?
C14 N8 C15 122.4(3) . . ?
C14 N8 C18 119.9(3) . . ?
C15 N8 C18 117.1(3) . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C13 N9 C24 120.6(3) . . ?
C13 N9 C21 121.4(3) . . ?
C24 N9 C21 117.7(3) . . ?
C8 C9 C10 118.4(3) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
N2 C11 C10 122.7(3) . . ?
N2 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
N6 C12 N5 128.2(3) . . ?
N6 C12 N4 117.2(3) . . ?
N5 C12 N4 114.5(3) . . ?
N7 C13 N9 118.1(3) . . ?
N7 C13 N6 126.0(3) . . ?
N9 C13 N6 115.9(3) . . ?
N7 C14 N5 125.8(3) . . ?
N7 C14 N8 118.8(3) . . ?
N5 C14 N8 115.4(3) . . ?
N8 C15 C16 113.1(3) . . ?
N8 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
N8 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 114.2(3) . . ?
C17 C16 H16A 108.7 . . ?
C15 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C15 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17C C17 H17B 109.5 . . ?
N8 C18 C19 113.6(3) . . ?
N8 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
N8 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 C20 111.4(3) . . ?
C18 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
H19B C19 H19A 108.0 . . ?
C19 C20 H20C 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20C C20 H20B 109.5 . . ?
C19 C20 H20A 109.5 . . ?
H20C C20 H20A 109.5 . . ?
H20B C20 H20A 109.5 . . ?
N9 C21 C22 113.6(3) . . ?
N9 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
N9 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
H21B C21 H21A 107.7 . . ?
C21 C22 C23 110.9(3) . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N9 C24 C25 115.4(3) . . ?
N9 C24 H24B 108.4 . . ?
C25 C24 H24B 108.4 . . ?
N9 C24 H24A 108.4 . . ?
C25 C24 H24A 108.4 . . ?
H24B C24 H24A 107.5 . . ?
C24 C25 C26 110.0(3) . . ?
C24 C25 H25A 109.7 . . ?
C26 C25 H25A 109.7 . . ?
C24 C25 H25B 109.7 . . ?
C26 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C25 C26 H26C 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26C C26 H26B 109.5 . . ?
C25 C26 H26A 109.5 . . ?
H26C C26 H26A 109.5 . . ?
H26B C26 H26A 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.915
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.195
_refine_diff_density_min         -1.545
_refine_diff_density_rms         0.130
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_test\hs273m
_database_code_depnum_ccdc_archive 'CCDC 1050214'
_audit_update_record             
;
2015-02-18 deposited with the CCDC.
2015-04-29 downloaded from the CCDC.
;

_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[FeII(DPDT)2(NCSe)2]  '
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H72 Fe N18 Se2'
_chemical_formula_weight         1163.05

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'
Se Se -0.0929 2.2259 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   21.4283(11)
_cell_length_b                   14.7993(7)
_cell_length_c                   17.6804(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5606.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    4473
_cell_measurement_theta_min      2.0266
_cell_measurement_theta_max      32.4261

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2416
_exptl_absorpt_coefficient_mu    1.620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7377
_exptl_absorpt_correction_T_max  0.8813
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.3389
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37336
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         32.50
_reflns_number_total             9275
_reflns_number_gt                5211
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'

_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)+(0.0409P)²+3.6705P] 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         9275
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1311
_refine_ls_wR_factor_gt          0.1000
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.372274(17) -0.21630(2) 0.68464(2) 0.04451(11) Uani 1 1 d . . .
Fe1 Fe 0.5000 0.05608(3) 0.7500 0.02070(12) Uani 1 2 d S . .
N1 N 0.43665(10) -0.04657(16) 0.72266(13) 0.0311(5) Uani 1 1 d . . .
C1 C 0.41148(13) -0.1134(2) 0.70885(16) 0.0324(6) Uani 1 1 d . . .
N2 N 0.53306(9) 0.06604(14) 0.63647(12) 0.0223(4) Uani 1 1 d . . .
C2 C 0.37283(12) 0.14544(19) 0.73617(16) 0.0294(6) Uani 1 1 d . . .
H2 H 0.3639 0.1002 0.7727 0.035 Uiso 1 1 calc R . .
N3 N 0.43198(9) 0.15377(14) 0.71133(12) 0.0227(4) Uani 1 1 d . . .
C3 C 0.32489(12) 0.19924(19) 0.71118(17) 0.0309(6) Uani 1 1 d . . .
H3 H 0.2839 0.1918 0.7307 0.037 Uiso 1 1 calc R . .
N4 N 0.50572(9) 0.22063(13) 0.63104(13) 0.0219(4) Uani 1 1 d . . .
C4 C 0.33715(12) 0.26418(19) 0.65746(17) 0.0307(6) Uani 1 1 d . . .
H4 H 0.3048 0.3025 0.6396 0.037 Uiso 1 1 calc R . .
N5 N 0.60044(9) 0.29126(14) 0.61957(13) 0.0231(4) Uani 1 1 d . . .
C5 C 0.39705(12) 0.27287(17) 0.63002(17) 0.0274(6) Uani 1 1 d . . .
H5 H 0.4065 0.3164 0.5922 0.033 Uiso 1 1 calc R . .
N6 N 0.50845(9) 0.37697(13) 0.64202(12) 0.0219(4) Uani 1 1 d . . .
C6 C 0.44336(11) 0.21675(16) 0.65864(15) 0.0218(5) Uani 1 1 d . . .
N7 N 0.60747(9) 0.45182(14) 0.63218(13) 0.0240(5) Uani 1 1 d . . .
C7 C 0.53219(11) 0.14261(17) 0.59644(15) 0.0231(5) Uani 1 1 d . . .
N8 N 0.69461(9) 0.36333(14) 0.61021(13) 0.0263(5) Uani 1 1 d . . .
C8 C 0.55456(11) 0.14751(18) 0.52269(16) 0.0267(6) Uani 1 1 d . . .
H8 H 0.5524 0.2026 0.4953 0.032 Uiso 1 1 calc R . .
N9 N 0.51628(9) 0.53139(14) 0.65185(13) 0.0241(5) Uani 1 1 d . . .
C9 C 0.57980(12) 0.07167(19) 0.48995(16) 0.0295(6) Uani 1 1 d . . .
H9 H 0.5963 0.0739 0.4401 0.035 Uiso 1 1 calc R . .
C10 C 0.58070(12) -0.00800(19) 0.53088(17) 0.0299(6) Uani 1 1 d . . .
H10 H 0.5979 -0.0615 0.5097 0.036 Uiso 1 1 calc R . .
C11 C 0.55632(12) -0.00842(18) 0.60260(16) 0.0280(6) Uani 1 1 d . . .
H11 H 0.5558 -0.0638 0.6298 0.034 Uiso 1 1 calc R . .
C12 C 0.53985(11) 0.30156(16) 0.63063(14) 0.0217(5) Uani 1 1 d . . .
C13 C 0.54508(11) 0.45163(16) 0.64176(14) 0.0224(5) Uani 1 1 d . . .
C14 C 0.63231(11) 0.36984(17) 0.62099(15) 0.0228(5) Uani 1 1 d . . .
C15 C 0.73467(11) 0.44240(18) 0.60346(16) 0.0286(6) Uani 1 1 d . . .
H15A H 0.7083 0.4967 0.5965 0.034 Uiso 1 1 calc R . .
H15B H 0.7611 0.4358 0.5578 0.034 Uiso 1 1 calc R . .
C16 C 0.77655(13) 0.4565(2) 0.67198(18) 0.0381(7) Uani 1 1 d . . .
H16A H 0.8012 0.4008 0.6806 0.046 Uiso 1 1 calc R . .
H16B H 0.8062 0.5060 0.6610 0.046 Uiso 1 1 calc R . .
C17 C 0.74116(15) 0.4790(2) 0.74316(19) 0.0484(9) Uani 1 1 d . . .
H17A H 0.7103 0.4317 0.7532 0.073 Uiso 1 1 calc R . .
H17B H 0.7199 0.5371 0.7368 0.073 Uiso 1 1 calc R . .
H17C H 0.7703 0.4829 0.7857 0.073 Uiso 1 1 calc R . .
C18 C 0.72256(11) 0.27510(18) 0.59423(17) 0.0294(6) Uani 1 1 d . . .
H18A H 0.7017 0.2288 0.6257 0.035 Uiso 1 1 calc R . .
H18B H 0.7672 0.2766 0.6088 0.035 Uiso 1 1 calc R . .
C19 C 0.71756(12) 0.24758(19) 0.51137(17) 0.0310(6) Uani 1 1 d . . .
H19A H 0.6737 0.2534 0.4945 0.037 Uiso 1 1 calc R . .
H19B H 0.7434 0.2886 0.4801 0.037 Uiso 1 1 calc R . .
C20 C 0.73926(13) 0.15076(19) 0.49991(19) 0.0382(7) Uani 1 1 d . . .
H20A H 0.7323 0.1330 0.4472 0.057 Uiso 1 1 calc R . .
H20B H 0.7156 0.1106 0.5334 0.057 Uiso 1 1 calc R . .
H20C H 0.7838 0.1463 0.5118 0.057 Uiso 1 1 calc R . .
C21 C 0.44799(11) 0.53616(17) 0.65603(15) 0.0249(5) Uani 1 1 d . . .
H21A H 0.4361 0.5889 0.6873 0.030 Uiso 1 1 calc R . .
H21B H 0.4322 0.4812 0.6816 0.030 Uiso 1 1 calc R . .
C22 C 0.41690(12) 0.5443(2) 0.57918(17) 0.0330(6) Uani 1 1 d . . .
H22A H 0.4287 0.6026 0.5557 0.040 Uiso 1 1 calc R . .
H22B H 0.4318 0.4951 0.5459 0.040 Uiso 1 1 calc R . .
C23 C 0.34638(13) 0.5391(2) 0.58622(19) 0.0401(7) Uani 1 1 d . . .
H23A H 0.3346 0.4804 0.6075 0.060 Uiso 1 1 calc R . .
H23B H 0.3274 0.5461 0.5361 0.060 Uiso 1 1 calc R . .
H23C H 0.3316 0.5875 0.6196 0.060 Uiso 1 1 calc R . .
C24 C 0.55111(12) 0.61598(17) 0.65189(16) 0.0273(6) Uani 1 1 d . . .
H24A H 0.5900 0.6070 0.6812 0.033 Uiso 1 1 calc R . .
H24B H 0.5260 0.6623 0.6785 0.033 Uiso 1 1 calc R . .
C25 C 0.56834(14) 0.65238(18) 0.57422(16) 0.0321(6) Uani 1 1 d . . .
H25A H 0.6007 0.6134 0.5511 0.038 Uiso 1 1 calc R . .
H25B H 0.5312 0.6515 0.5410 0.038 Uiso 1 1 calc R . .
C26 C 0.59269(15) 0.7481(2) 0.5809(2) 0.0419(8) Uani 1 1 d . . .
H26A H 0.6094 0.7676 0.5319 0.063 Uiso 1 1 calc R . .
H26B H 0.6258 0.7502 0.6190 0.063 Uiso 1 1 calc R . .
H26C H 0.5586 0.7884 0.5959 0.063 Uiso 1 1 calc R . .


_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
Se1 C1 1.792(3) . ?
Fe1 N1 2.094(2) . ?
Fe1 N1 2.094(2) 4_656 ?
Fe1 N2 2.134(2) 4_656 ?
Fe1 N2 2.134(2) . ?
Fe1 N3 2.164(2) 4_656 ?
Fe1 N3 2.164(2) . ?
N1 C1 1.152(4) . ?
N2 C7 1.336(3) . ?
N2 C11 1.350(3) . ?
C2 N3 1.347(3) . ?
C2 C3 1.373(4) . ?
C2 H2 0.9500 . ?
N3 C6 1.340(3) . ?
C3 C4 1.376(4) . ?
C3 H3 0.9500 . ?
N4 C12 1.403(3) . ?
N4 C6 1.424(3) . ?
N4 C7 1.424(3) . ?
C4 C5 1.378(4) . ?
C4 H4 0.9500 . ?
N5 C12 1.322(3) . ?
N5 C14 1.349(3) . ?
C5 C6 1.389(4) . ?
C5 H5 0.9500 . ?
N6 C12 1.319(3) . ?
N6 C13 1.355(3) . ?
N7 C14 1.340(3) . ?
N7 C13 1.348(3) . ?
C7 C8 1.391(4) . ?
N8 C14 1.352(3) . ?
N8 C15 1.456(3) . ?
N8 C18 1.464(3) . ?
C8 C9 1.374(4) . ?
C8 H8 0.9500 . ?
N9 C13 1.344(3) . ?
N9 C24 1.457(3) . ?
N9 C21 1.467(3) . ?
C9 C10 1.384(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C15 C16 1.522(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.507(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.524(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.520(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.518(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.518(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.521(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.514(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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
N1 Fe1 N1 86.98(13) . 4_656 ?
N1 Fe1 N2 92.98(8) . 4_656 ?
N1 Fe1 N2 92.76(8) 4_656 4_656 ?
N1 Fe1 N2 92.76(8) . . ?
N1 Fe1 N2 92.98(8) 4_656 . ?
N2 Fe1 N2 172.08(11) 4_656 . ?
N1 Fe1 N3 173.94(9) . 4_656 ?
N1 Fe1 N3 88.57(8) 4_656 4_656 ?
N2 Fe1 N3 83.12(8) 4_656 4_656 ?
N2 Fe1 N3 91.58(8) . 4_656 ?
N1 Fe1 N3 88.57(8) . . ?
N1 Fe1 N3 173.94(9) 4_656 . ?
N2 Fe1 N3 91.58(8) 4_656 . ?
N2 Fe1 N3 83.12(8) . . ?
N3 Fe1 N3 96.15(11) 4_656 . ?
C1 N1 Fe1 167.1(2) . . ?
N1 C1 Se1 178.4(3) . . ?
C7 N2 C11 117.5(2) . . ?
C7 N2 Fe1 123.53(17) . . ?
C11 N2 Fe1 118.93(18) . . ?
N3 C2 C3 123.1(3) . . ?
N3 C2 H2 118.4 . . ?
C3 C2 H2 118.4 . . ?
C6 N3 C2 117.5(2) . . ?
C6 N3 Fe1 124.18(16) . . ?
C2 N3 Fe1 118.01(17) . . ?
C2 C3 C4 119.0(2) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C12 N4 C6 121.7(2) . . ?
C12 N4 C7 118.82(19) . . ?
C6 N4 C7 119.22(19) . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C12 N5 C14 113.3(2) . . ?
C4 C5 C6 118.8(3) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C12 N6 C13 113.2(2) . . ?
N3 C6 C5 122.6(2) . . ?
N3 C6 N4 115.9(2) . . ?
C5 C6 N4 121.4(2) . . ?
C14 N7 C13 114.3(2) . . ?
N2 C7 C8 122.4(2) . . ?
N2 C7 N4 117.7(2) . . ?
C8 C7 N4 119.8(2) . . ?
C14 N8 C15 122.4(2) . . ?
C14 N8 C18 119.7(2) . . ?
C15 N8 C18 117.4(2) . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C13 N9 C24 121.3(2) . . ?
C13 N9 C21 120.5(2) . . ?
C24 N9 C21 118.0(2) . . ?
C8 C9 C10 118.8(3) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C11 C10 C9 118.8(3) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
N2 C11 C10 123.2(3) . . ?
N2 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
N6 C12 N5 128.4(2) . . ?
N6 C12 N4 117.1(2) . . ?
N5 C12 N4 114.5(2) . . ?
N9 C13 N7 118.1(2) . . ?
N9 C13 N6 116.7(2) . . ?
N7 C13 N6 125.2(2) . . ?
N7 C14 N5 125.6(2) . . ?
N7 C14 N8 118.5(2) . . ?
N5 C14 N8 115.8(2) . . ?
N8 C15 C16 113.1(2) . . ?
N8 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
N8 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 113.5(2) . . ?
C17 C16 H16A 108.9 . . ?
C15 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N8 C18 C19 113.3(2) . . ?
N8 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
N8 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C18 111.0(2) . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N9 C21 C22 113.4(2) . . ?
N9 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
N9 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C21 111.1(2) . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N9 C24 C25 115.4(2) . . ?
N9 C24 H24A 108.4 . . ?
C25 C24 H24A 108.4 . . ?
N9 C24 H24B 108.4 . . ?
C25 C24 H24B 108.4 . . ?
H24A C24 H24B 107.5 . . ?
C26 C25 C24 110.2(2) . . ?
C26 C25 H25A 109.6 . . ?
C24 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
C24 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.913
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.100
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_hs273h
_database_code_depnum_ccdc_archive 'CCDC 1050215'
_audit_update_record             
;
2015-02-18 deposited with the CCDC.
2015-04-29 downloaded from the CCDC.
;

_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[FeII(DPDT)2(NCSe)2]  '
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H72 Fe N18 Se2'
_chemical_formula_weight         1163.05

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'
Se Se -0.0929 2.2259 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   21.4596(12)
_cell_length_b                   14.8312(7)
_cell_length_c                   17.8149(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5670.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    4032
_cell_measurement_theta_min      2.0190
_cell_measurement_theta_max      32.4638

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2416
_exptl_absorpt_coefficient_mu    1.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7400
_exptl_absorpt_correction_T_max  0.8825
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      185(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.3389
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37776
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         32.54
_reflns_number_total             9379
_reflns_number_gt                4756
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'

_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)+(0.0430P)²+1.4471P] 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         9379
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1310
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1344
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.371883(17) -0.21941(2) 0.68254(2) 0.05282(12) Uani 1 1 d . . .
Fe1 Fe 0.5000 0.05324(3) 0.7500 0.02553(13) Uani 1 2 d S . .
N1 N 0.43563(10) -0.05063(15) 0.72246(14) 0.0356(5) Uani 1 1 d . . .
C1 C 0.41088(13) -0.11671(19) 0.70785(16) 0.0341(6) Uani 1 1 d . . .
N2 N 0.53392(9) 0.06497(13) 0.63518(12) 0.0268(5) Uani 1 1 d . . .
C2 C 0.37205(11) 0.14504(19) 0.73401(17) 0.0353(7) Uani 1 1 d . . .
H2 H 0.3631 0.1007 0.7710 0.042 Uiso 1 1 calc R . .
N3 N 0.43127(9) 0.15304(14) 0.70933(13) 0.0280(5) Uani 1 1 d . . .
C3 C 0.32415(12) 0.1980(2) 0.70816(17) 0.0375(7) Uani 1 1 d . . .
H3 H 0.2831 0.1909 0.7272 0.045 Uiso 1 1 calc R . .
N4 N 0.50526(9) 0.21869(13) 0.62987(13) 0.0261(5) Uani 1 1 d . . .
C4 C 0.33677(12) 0.26183(19) 0.65398(18) 0.0376(7) Uani 1 1 d . . .
H4 H 0.3046 0.2998 0.6355 0.045 Uiso 1 1 calc R . .
N5 N 0.59985(9) 0.28966(13) 0.62014(13) 0.0285(5) Uani 1 1 d . . .
C5 C 0.39633(12) 0.26974(17) 0.62708(17) 0.0325(6) Uani 1 1 d . . .
H5 H 0.4059 0.3123 0.5889 0.039 Uiso 1 1 calc R . .
N6 N 0.50756(9) 0.37489(13) 0.64145(13) 0.0273(5) Uani 1 1 d . . .
C6 C 0.44242(11) 0.21459(16) 0.65649(16) 0.0266(5) Uani 1 1 d . . .
N7 N 0.60629(9) 0.45002(14) 0.63333(13) 0.0292(5) Uani 1 1 d . . .
C7 C 0.53237(10) 0.14125(16) 0.59508(15) 0.0260(5) Uani 1 1 d . . .
N8 N 0.69380(9) 0.36200(14) 0.61239(14) 0.0334(5) Uani 1 1 d . . .
C8 C 0.55434(11) 0.14657(18) 0.52213(16) 0.0313(6) Uani 1 1 d . . .
H8 H 0.5518 0.2016 0.4950 0.038 Uiso 1 1 calc R . .
N9 N 0.51491(9) 0.52900(14) 0.65191(13) 0.0294(5) Uani 1 1 d . . .
C9 C 0.57977(12) 0.07128(18) 0.48970(17) 0.0356(6) Uani 1 1 d . . .
H9 H 0.5958 0.0737 0.4400 0.043 Uiso 1 1 calc R . .
C10 C 0.58180(12) -0.00819(19) 0.53016(17) 0.0356(6) Uani 1 1 d . . .
H10 H 0.5995 -0.0612 0.5090 0.043 Uiso 1 1 calc R . .
C11 C 0.55783(11) -0.00886(17) 0.60128(16) 0.0316(6) Uani 1 1 d . . .
H11 H 0.5580 -0.0641 0.6283 0.038 Uiso 1 1 calc R . .
C12 C 0.53911(11) 0.29959(16) 0.63029(15) 0.0260(5) Uani 1 1 d . . .
C13 C 0.54424(11) 0.44923(16) 0.64242(15) 0.0269(5) Uani 1 1 d . . .
C14 C 0.63138(11) 0.36840(17) 0.62236(15) 0.0287(6) Uani 1 1 d . . .
C15 C 0.73356(12) 0.44165(19) 0.60654(18) 0.0384(7) Uani 1 1 d . . .
H15A H 0.7069 0.4956 0.6003 0.046 Uiso 1 1 calc R . .
H15B H 0.7599 0.4361 0.5611 0.046 Uiso 1 1 calc R . .
C16 C 0.77523(14) 0.4552(2) 0.6742(2) 0.0517(9) Uani 1 1 d . . .
H16A H 0.7999 0.3997 0.6825 0.062 Uiso 1 1 calc R . .
H16B H 0.8048 0.5048 0.6635 0.062 Uiso 1 1 calc R . .
C17 C 0.73990(16) 0.4770(3) 0.7447(2) 0.0667(11) Uani 1 1 d . . .
H17A H 0.7086 0.4302 0.7539 0.100 Uiso 1 1 calc R . .
H17B H 0.7192 0.5355 0.7391 0.100 Uiso 1 1 calc R . .
H17C H 0.7689 0.4795 0.7872 0.100 Uiso 1 1 calc R . .
C18 C 0.72210(12) 0.27463(18) 0.59670(18) 0.0371(7) Uani 1 1 d . . .
H18A H 0.7014 0.2282 0.6279 0.045 Uiso 1 1 calc R . .
H18B H 0.7666 0.2767 0.6114 0.045 Uiso 1 1 calc R . .
C19 C 0.71764(13) 0.24683(19) 0.51473(19) 0.0398(7) Uani 1 1 d . . .
H19A H 0.6738 0.2521 0.4978 0.048 Uiso 1 1 calc R . .
H19B H 0.7432 0.2882 0.4838 0.048 Uiso 1 1 calc R . .
C20 C 0.73991(14) 0.1508(2) 0.5031(2) 0.0514(9) Uani 1 1 d . . .
H20A H 0.7335 0.1334 0.4505 0.077 Uiso 1 1 calc R . .
H20B H 0.7162 0.1101 0.5357 0.077 Uiso 1 1 calc R . .
H20C H 0.7843 0.1467 0.5154 0.077 Uiso 1 1 calc R . .
C21 C 0.44685(11) 0.53329(17) 0.65503(16) 0.0314(6) Uani 1 1 d . . .
H21A H 0.4345 0.5857 0.6860 0.038 Uiso 1 1 calc R . .
H21B H 0.4311 0.4783 0.6801 0.038 Uiso 1 1 calc R . .
C22 C 0.41638(12) 0.5414(2) 0.57860(18) 0.0420(7) Uani 1 1 d . . .
H22A H 0.4313 0.4919 0.5459 0.050 Uiso 1 1 calc R . .
H22B H 0.4289 0.5993 0.5553 0.050 Uiso 1 1 calc R . .
C23 C 0.34593(13) 0.5374(2) 0.5839(2) 0.0517(9) Uani 1 1 d . . .
H23A H 0.3333 0.4790 0.6046 0.078 Uiso 1 1 calc R . .
H23B H 0.3279 0.5449 0.5338 0.078 Uiso 1 1 calc R . .
H23C H 0.3311 0.5859 0.6168 0.078 Uiso 1 1 calc R . .
C24 C 0.54995(13) 0.61299(17) 0.65366(16) 0.0339(6) Uani 1 1 d . . .
H24A H 0.5890 0.6027 0.6819 0.041 Uiso 1 1 calc R . .
H24B H 0.5253 0.6583 0.6817 0.041 Uiso 1 1 calc R . .
C25 C 0.56643(14) 0.65202(19) 0.57748(18) 0.0426(7) Uani 1 1 d . . .
H25A H 0.5980 0.6134 0.5529 0.051 Uiso 1 1 calc R . .
H25B H 0.5288 0.6530 0.5453 0.051 Uiso 1 1 calc R . .
C26 C 0.59178(16) 0.7470(2) 0.5856(2) 0.0537(9) Uani 1 1 d . . .
H26A H 0.6067 0.7684 0.5368 0.080 Uiso 1 1 calc R . .
H26B H 0.6263 0.7470 0.6216 0.080 Uiso 1 1 calc R . .
H26C H 0.5587 0.7870 0.6038 0.080 Uiso 1 1 calc R . .


_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
Se1 C1 1.795(3) . ?
Fe1 N1 2.127(2) . ?
Fe1 N1 2.127(2) 4_656 ?
Fe1 N2 2.178(2) 4_656 ?
Fe1 N2 2.178(2) . ?
Fe1 N3 2.212(2) . ?
Fe1 N3 2.212(2) 4_656 ?
N1 C1 1.145(3) . ?
N2 C7 1.338(3) . ?
N2 C11 1.352(3) . ?
C2 N3 1.350(3) . ?
C2 C3 1.373(4) . ?
C2 H2 0.9500 . ?
N3 C6 1.333(3) . ?
C3 C4 1.378(4) . ?
C3 H3 0.9500 . ?
N4 C12 1.403(3) . ?
N4 C7 1.429(3) . ?
N4 C6 1.431(3) . ?
C4 C5 1.370(4) . ?
C4 H4 0.9500 . ?
N5 C12 1.324(3) . ?
N5 C14 1.350(3) . ?
C5 C6 1.386(4) . ?
C5 H5 0.9500 . ?
N6 C12 1.321(3) . ?
N6 C13 1.355(3) . ?
N7 C14 1.339(3) . ?
N7 C13 1.341(3) . ?
C7 C8 1.385(4) . ?
N8 C14 1.354(3) . ?
N8 C18 1.458(3) . ?
N8 C15 1.461(3) . ?
C8 C9 1.371(4) . ?
C8 H8 0.9500 . ?
N9 C13 1.351(3) . ?
N9 C24 1.455(3) . ?
N9 C21 1.463(3) . ?
C9 C10 1.382(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.367(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C15 C16 1.514(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.503(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.520(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.517(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.515(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.516(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.517(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.517(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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
N1 Fe1 N1 87.15(12) . 4_656 ?
N1 Fe1 N2 93.30(8) . 4_656 ?
N1 Fe1 N2 93.34(8) 4_656 4_656 ?
N1 Fe1 N2 93.34(8) . . ?
N1 Fe1 N2 93.30(8) 4_656 . ?
N2 Fe1 N2 170.83(11) 4_656 . ?
N1 Fe1 N3 88.63(8) . . ?
N1 Fe1 N3 173.53(9) 4_656 . ?
N2 Fe1 N3 91.80(8) 4_656 . ?
N2 Fe1 N3 82.05(8) . . ?
N1 Fe1 N3 173.53(9) . 4_656 ?
N1 Fe1 N3 88.63(8) 4_656 4_656 ?
N2 Fe1 N3 82.05(8) 4_656 4_656 ?
N2 Fe1 N3 91.80(8) . 4_656 ?
N3 Fe1 N3 95.98(11) . 4_656 ?
C1 N1 Fe1 166.9(2) . . ?
N1 C1 Se1 178.6(3) . . ?
C7 N2 C11 117.1(2) . . ?
C7 N2 Fe1 124.09(17) . . ?
C11 N2 Fe1 118.79(17) . . ?
N3 C2 C3 123.0(3) . . ?
N3 C2 H2 118.5 . . ?
C3 C2 H2 118.5 . . ?
C6 N3 C2 117.3(2) . . ?
C6 N3 Fe1 124.75(16) . . ?
C2 N3 Fe1 117.53(17) . . ?
C2 C3 C4 118.7(2) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C12 N4 C7 118.62(19) . . ?
C12 N4 C6 121.51(19) . . ?
C7 N4 C6 119.56(18) . . ?
C5 C4 C3 119.1(2) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C12 N5 C14 113.2(2) . . ?
C4 C5 C6 118.9(3) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C12 N6 C13 113.1(2) . . ?
N3 C6 C5 122.9(2) . . ?
N3 C6 N4 115.6(2) . . ?
C5 C6 N4 121.5(2) . . ?
C14 N7 C13 114.1(2) . . ?
N2 C7 C8 122.7(2) . . ?
N2 C7 N4 117.3(2) . . ?
C8 C7 N4 120.0(2) . . ?
C14 N8 C18 120.0(2) . . ?
C14 N8 C15 122.0(2) . . ?
C18 N8 C15 117.5(2) . . ?
C9 C8 C7 119.0(2) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C13 N9 C24 120.8(2) . . ?
C13 N9 C21 120.5(2) . . ?
C24 N9 C21 118.5(2) . . ?
C8 C9 C10 119.2(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 118.5(3) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
N2 C11 C10 123.4(3) . . ?
N2 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
N6 C12 N5 128.2(2) . . ?
N6 C12 N4 117.3(2) . . ?
N5 C12 N4 114.5(2) . . ?
N7 C13 N9 118.0(2) . . ?
N7 C13 N6 125.6(2) . . ?
N9 C13 N6 116.3(2) . . ?
N7 C14 N5 125.8(2) . . ?
N7 C14 N8 118.7(2) . . ?
N5 C14 N8 115.5(2) . . ?
N8 C15 C16 113.3(3) . . ?
N8 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
N8 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C17 C16 C15 113.3(3) . . ?
C17 C16 H16A 108.9 . . ?
C15 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N8 C18 C19 113.5(2) . . ?
N8 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
N8 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C18 111.5(3) . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N9 C21 C22 113.6(2) . . ?
N9 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
N9 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 C23 111.8(3) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N9 C24 C25 115.3(2) . . ?
N9 C24 H24A 108.4 . . ?
C25 C24 H24A 108.4 . . ?
N9 C24 H24B 108.4 . . ?
C25 C24 H24B 108.4 . . ?
H24A C24 H24B 107.5 . . ?
C26 C25 C24 110.6(3) . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.910
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.088
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_c:\hs49a
_database_code_depnum_ccdc_archive 'CCDC 1050216'
_audit_update_record             
;
2015-02-18 deposited with the CCDC.
2015-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[FeII(DHDT)2(NCS)2] '
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H120 Fe N18 S2'
_chemical_formula_weight         1405.87

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'
S S 0.1246 0.1234 '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'

_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                   33.105(7)
_cell_length_b                   27.231(5)
_cell_length_c                   18.266(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.29(3)
_cell_angle_gamma                90.00
_cell_volume                     15884(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6080
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_monochromator  silicon
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'scans in phi'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            57940
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         26.63
_reflns_number_total             16024
_reflns_number_gt                14353
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Blu-Ice (McPhillips et al, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'

_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)+(0.0689P)²+436.1562P] 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         16024
_refine_ls_number_parameters     897
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.1201
_refine_ls_wR_factor_ref         0.3291
_refine_ls_wR_factor_gt          0.3258
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.000
_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
Fe1 Fe 0.0000 0.22714(4) 0.7500 0.0149(3) Uani 1 2 d S . .
S1 S 0.04466(7) 0.37004(7) 0.65098(12) 0.0365(5) Uani 1 1 d . . .
N1 N 0.03543(19) 0.2801(2) 0.7179(3) 0.0299(13) Uani 1 1 d . . .
C1 C 0.0395(2) 0.3176(2) 0.6907(4) 0.0223(13) Uani 1 1 d . . .
Fe2 Fe 0.0000 0.23567(4) 0.2500 0.0148(3) Uani 1 2 d S . .
S2 S 0.11805(6) 0.16281(8) 0.19507(11) 0.0369(5) Uani 1 1 d . . .
N2 N -0.03869(16) 0.22460(19) 0.6384(3) 0.0208(11) Uani 1 1 d . . .
C2 C -0.0540(2) 0.2675(2) 0.6060(4) 0.0258(14) Uani 1 1 d . . .
H2 H -0.0497 0.2962 0.6365 0.031 Uiso 1 1 calc R . .
N3 N 0.03453(16) 0.17249(18) 0.7111(3) 0.0190(10) Uani 1 1 d . . .
C3 C -0.0755(2) 0.2716(2) 0.5306(4) 0.0290(15) Uani 1 1 d . . .
H3 H -0.0856 0.3025 0.5093 0.035 Uiso 1 1 calc R . .
N4 N -0.02720(16) 0.13964(18) 0.6316(3) 0.0179(10) Uani 1 1 d . . .
C4 C -0.0819(2) 0.2287(3) 0.4864(4) 0.0304(15) Uani 1 1 d . . .
H4 H -0.0970 0.2297 0.4344 0.037 Uiso 1 1 calc R . .
N5 N -0.09415(16) 0.11015(19) 0.6155(3) 0.0202(11) Uani 1 1 d . . .
C5 C -0.0660(2) 0.1851(2) 0.5201(4) 0.0256(14) Uani 1 1 d . . .
H5 H -0.0693 0.1557 0.4911 0.031 Uiso 1 1 calc R . .
N6 N -0.03563(16) 0.05526(18) 0.6444(3) 0.0180(10) Uani 1 1 d . . .
C6 C -0.04500(19) 0.1845(2) 0.5966(4) 0.0200(12) Uani 1 1 d . . .
N7 N -0.10445(17) 0.02442(19) 0.6354(3) 0.0211(11) Uani 1 1 d . . .
C7 C 0.01705(19) 0.1371(2) 0.6602(3) 0.0168(11) Uani 1 1 d . . .
N8 N -0.15986(17) 0.0784(2) 0.6058(3) 0.0231(11) Uani 1 1 d . . .
C8 C 0.0409(2) 0.1016(2) 0.6366(4) 0.0237(13) Uani 1 1 d . . .
H8 H 0.0278 0.0769 0.6019 0.028 Uiso 1 1 calc R . .
N9 N -0.04820(17) -0.02746(19) 0.6579(3) 0.0195(11) Uani 1 1 d . . .
C9 C 0.0839(2) 0.1027(2) 0.6641(4) 0.0247(14) Uani 1 1 d . . .
H9 H 0.1009 0.0785 0.6491 0.030 Uiso 1 1 calc R . .
N10 N 0.04524(18) 0.1840(2) 0.2387(3) 0.0247(12) Uani 1 1 d . . .
C10 C 0.1020(2) 0.1402(3) 0.7148(4) 0.0257(14) Uani 1 1 d . . .
H10 H 0.1315 0.1423 0.7342 0.031 Uiso 1 1 calc R . .
N11 N 0.02269(17) 0.23744(19) 0.3740(3) 0.0206(11) Uani 1 1 d . . .
C11 C 0.07627(19) 0.1737(2) 0.7356(3) 0.0198(12) Uani 1 1 d . . .
H11 H 0.0888 0.1992 0.7695 0.024 Uiso 1 1 calc R . .
N12 N -0.04297(16) 0.2936(2) 0.2693(3) 0.0216(11) Uani 1 1 d . . .
C12 C -0.05342(19) 0.0992(2) 0.6302(3) 0.0177(12) Uani 1 1 d . . .
N13 N 0.00884(17) 0.32185(19) 0.3749(3) 0.0208(11) Uani 1 1 d . . .
C13 C -0.11840(19) 0.0709(2) 0.6194(3) 0.0191(12) Uani 1 1 d . . .
N14 N 0.07355(17) 0.35343(19) 0.4314(3) 0.0220(11) Uani 1 1 d . . .
C14 C -0.0633(2) 0.0189(2) 0.6456(3) 0.0176(12) Uani 1 1 d . . .
N15 N 0.01717(17) 0.4066(2) 0.3714(3) 0.0218(11) Uani 1 1 d . . .
C15 C -0.1772(2) 0.1277(2) 0.5847(4) 0.0253(14) Uani 1 1 d . . .
H15A H -0.1582 0.1524 0.6155 0.030 Uiso 1 1 calc R . .
H15B H -0.2046 0.1304 0.5969 0.030 Uiso 1 1 calc R . .
N16 N 0.08526(17) 0.44057(19) 0.4286(3) 0.0216(11) Uani 1 1 d . . .
C16 C -0.1832(2) 0.1392(3) 0.5008(4) 0.0269(14) Uani 1 1 d . . .
H16A H -0.2038 0.1160 0.4698 0.032 Uiso 1 1 calc R . .
H16B H -0.1563 0.1346 0.4876 0.032 Uiso 1 1 calc R . .
N17 N 0.13919(17) 0.3864(2) 0.4824(3) 0.0254(12) Uani 1 1 d . . .
C17 C -0.1986(2) 0.1917(3) 0.4822(4) 0.0325(16) Uani 1 1 d . . .
H17A H -0.2258 0.1957 0.4948 0.039 Uiso 1 1 calc R . .
H17B H -0.1784 0.2146 0.5147 0.039 Uiso 1 1 calc R . .
N18 N 0.02788(17) 0.4901(2) 0.3773(3) 0.0224(11) Uani 1 1 d . . .
C18 C -0.2042(3) 0.2058(3) 0.3997(4) 0.0349(17) Uani 1 1 d . . .
H18A H -0.2278 0.1868 0.3677 0.042 Uiso 1 1 calc R . .
H18B H -0.1786 0.1966 0.3846 0.042 Uiso 1 1 calc R . .
C19 C -0.2128(4) 0.2612(4) 0.3841(6) 0.062(3) Uani 1 1 d . . .
H19A H -0.2403 0.2694 0.3925 0.074 Uiso 1 1 calc R . .
H19B H -0.1912 0.2803 0.4208 0.074 Uiso 1 1 calc R . .
C20 C -0.2127(5) 0.2760(5) 0.3056(9) 0.097(5) Uani 1 1 d . . .
H20A H -0.1846 0.2714 0.2987 0.145 Uiso 1 1 calc R . .
H20B H -0.2207 0.3106 0.2977 0.145 Uiso 1 1 calc R . .
H20C H -0.2327 0.2557 0.2689 0.145 Uiso 1 1 calc R . .
C21 C -0.1885(2) 0.0359(3) 0.5977(4) 0.0262(14) Uani 1 1 d . . .
H21A H -0.1790 0.0101 0.5679 0.031 Uiso 1 1 calc R . .
H21B H -0.2169 0.0464 0.5687 0.031 Uiso 1 1 calc R . .
C22 C -0.1912(2) 0.0143(3) 0.6722(4) 0.0262(14) Uani 1 1 d . . .
H22A H -0.2033 0.0389 0.7002 0.031 Uiso 1 1 calc R . .
H22B H -0.1627 0.0062 0.7032 0.031 Uiso 1 1 calc R . .
C23 C -0.2183(2) -0.0321(3) 0.6606(4) 0.0272(14) Uani 1 1 d . . .
H23A H -0.2062 -0.0566 0.6324 0.033 Uiso 1 1 calc R . .
H23B H -0.2467 -0.0238 0.6293 0.033 Uiso 1 1 calc R . .
C24 C -0.2216(2) -0.0547(3) 0.7354(4) 0.0309(15) Uani 1 1 d . . .
H24A H -0.2315 -0.0293 0.7653 0.037 Uiso 1 1 calc R . .
H24B H -0.1933 -0.0651 0.7649 0.037 Uiso 1 1 calc R . .
C25 C -0.2511(2) -0.0990(3) 0.7258(4) 0.0347(17) Uani 1 1 d . . .
H25A H -0.2522 -0.1106 0.7766 0.042 Uiso 1 1 calc R . .
H25B H -0.2797 -0.0883 0.6983 0.042 Uiso 1 1 calc R . .
C26 C -0.2384(2) -0.1410(3) 0.6835(5) 0.0367(17) Uani 1 1 d . . .
H26A H -0.2425 -0.1318 0.6301 0.055 Uiso 1 1 calc R . .
H26B H -0.2556 -0.1698 0.6867 0.055 Uiso 1 1 calc R . .
H26C H -0.2088 -0.1488 0.7060 0.055 Uiso 1 1 calc R . .
C27 C -0.0051(2) -0.0388(2) 0.6574(3) 0.0196(12) Uani 1 1 d . . .
H27A H 0.0041 -0.0689 0.6876 0.024 Uiso 1 1 calc R . .
H27B H 0.0134 -0.0115 0.6816 0.024 Uiso 1 1 calc R . .
C28 C -0.0008(2) -0.0465(2) 0.5772(3) 0.0225(13) Uani 1 1 d . . .
H28A H -0.0215 -0.0714 0.5517 0.027 Uiso 1 1 calc R . .
H28B H -0.0080 -0.0153 0.5487 0.027 Uiso 1 1 calc R . .
C29 C 0.0421(2) -0.0627(2) 0.5718(4) 0.0251(14) Uani 1 1 d . . .
H29A H 0.0400 -0.0723 0.5186 0.030 Uiso 1 1 calc R . .
H29B H 0.0504 -0.0923 0.6038 0.030 Uiso 1 1 calc R . .
C30 C 0.0767(2) -0.0244(3) 0.5959(4) 0.0259(14) Uani 1 1 d . . .
H30A H 0.0672 0.0068 0.5691 0.031 Uiso 1 1 calc R . .
H30B H 0.0820 -0.0183 0.6510 0.031 Uiso 1 1 calc R . .
C31 C 0.1173(2) -0.0405(3) 0.5787(4) 0.0313(15) Uani 1 1 d . . .
H31A H 0.1112 -0.0500 0.5246 0.038 Uiso 1 1 calc R . .
H31B H 0.1281 -0.0699 0.6096 0.038 Uiso 1 1 calc R . .
C32 C 0.1513(2) -0.0008(3) 0.5949(5) 0.0346(17) Uani 1 1 d . . .
H32A H 0.1403 0.0292 0.5669 0.052 Uiso 1 1 calc R . .
H32B H 0.1756 -0.0124 0.5787 0.052 Uiso 1 1 calc R . .
H32C H 0.1598 0.0063 0.6494 0.052 Uiso 1 1 calc R . .
C33 C -0.0767(2) -0.0675(2) 0.6630(3) 0.0207(13) Uani 1 1 d . . .
H33A H -0.0951 -0.0564 0.6945 0.025 Uiso 1 1 calc R . .
H33B H -0.0599 -0.0954 0.6896 0.025 Uiso 1 1 calc R . .
C34 C -0.1043(2) -0.0861(2) 0.5872(4) 0.0272(14) Uani 1 1 d . . .
H34A H -0.1223 -0.0590 0.5609 0.033 Uiso 1 1 calc R . .
H34B H -0.0863 -0.0968 0.5546 0.033 Uiso 1 1 calc R . .
C35 C -0.1315(2) -0.1285(3) 0.5984(5) 0.0351(17) Uani 1 1 d . . .
H35A H -0.1501 -0.1171 0.6295 0.042 Uiso 1 1 calc R . .
H35B H -0.1133 -0.1547 0.6271 0.042 Uiso 1 1 calc R . .
C36 C -0.1583(3) -0.1501(3) 0.5249(6) 0.060(3) Uani 1 1 d . . .
H36A H -0.1737 -0.1227 0.4941 0.071 Uiso 1 1 calc R . .
H36B H -0.1393 -0.1640 0.4967 0.071 Uiso 1 1 calc R . .
C37 C -0.1893(4) -0.1883(5) 0.5296(10) 0.089(5) Uani 1 1 d . . .
H37A H -0.2142 -0.1720 0.5387 0.106 Uiso 1 1 calc R . .
H37B H -0.1983 -0.2049 0.4797 0.106 Uiso 1 1 calc R . .
C38 C -0.1761(5) -0.2232(6) 0.5837(9) 0.090(4) Uani 1 1 d . . .
H38A H -0.1519 -0.2405 0.5747 0.135 Uiso 1 1 calc R . .
H38B H -0.1988 -0.2467 0.5817 0.135 Uiso 1 1 calc R . .
H38C H -0.1681 -0.2076 0.6338 0.135 Uiso 1 1 calc R . .
C39 C 0.0754(2) 0.1750(2) 0.2199(4) 0.0220(13) Uani 1 1 d . . .
C40 C 0.0329(2) 0.1944(2) 0.4103(4) 0.0239(13) Uani 1 1 d . . .
H40 H 0.0328 0.1656 0.3810 0.029 Uiso 1 1 calc R . .
C41 C 0.0435(2) 0.1902(3) 0.4884(4) 0.0275(14) Uani 1 1 d . . .
H41 H 0.0512 0.1595 0.5125 0.033 Uiso 1 1 calc R . .
C42 C 0.0425(2) 0.2321(3) 0.5304(4) 0.0266(14) Uani 1 1 d . . .
H42 H 0.0499 0.2303 0.5842 0.032 Uiso 1 1 calc R . .
C43 C 0.0311(2) 0.2763(2) 0.4946(4) 0.0245(13) Uani 1 1 d . . .
H43 H 0.0296 0.3052 0.5228 0.029 Uiso 1 1 calc R . .
C44 C 0.02168(19) 0.2773(2) 0.4154(4) 0.0214(13) Uani 1 1 d . . .
C45 C -0.03339(19) 0.3243(2) 0.3287(4) 0.0223(13) Uani 1 1 d . . .
C46 C -0.0625(2) 0.3551(3) 0.3472(5) 0.0315(16) Uani 1 1 d . . .
H46 H -0.0549 0.3762 0.3900 0.038 Uiso 1 1 calc R . .
C47 C -0.1032(2) 0.3541(3) 0.3006(5) 0.0369(18) Uani 1 1 d . . .
H47 H -0.1239 0.3752 0.3108 0.044 Uiso 1 1 calc R . .
C48 C -0.1136(2) 0.3225(3) 0.2398(4) 0.0312(16) Uani 1 1 d . . .
H48 H -0.1413 0.3213 0.2079 0.037 Uiso 1 1 calc R . .
C49 C -0.0826(2) 0.2926(2) 0.2263(4) 0.0249(14) Uani 1 1 d . . .
H49 H -0.0897 0.2703 0.1848 0.030 Uiso 1 1 calc R . .
C50 C 0.03490(19) 0.3639(2) 0.3940(3) 0.0189(12) Uani 1 1 d . . .
C51 C 0.0981(2) 0.3945(2) 0.4463(4) 0.0210(12) Uani 1 1 d . . .
C52 C 0.0440(2) 0.4444(2) 0.3928(4) 0.0220(13) Uani 1 1 d . . .
C53 C 0.1694(2) 0.4266(3) 0.5004(4) 0.0267(14) Uani 1 1 d . B .
H53A H 0.1806 0.4290 0.5562 0.032 Uiso 1 1 calc R . .
H53B H 0.1550 0.4579 0.4822 0.032 Uiso 1 1 calc R . .
C54 C 0.2056(2) 0.4193(3) 0.4640(4) 0.0289(15) Uani 1 1 d . . .
H54A H 0.2261 0.4462 0.4801 0.035 Uiso 1 1 calc R A 1
H54B H 0.2199 0.3880 0.4822 0.035 Uiso 1 1 calc R A 1
C55 C 0.1905(3) 0.4184(3) 0.3776(5) 0.034(11) Uiso 0.220(16) 1 d PD B 1
H55A H 0.1723 0.4470 0.3587 0.040 Uiso 0.220(16) 1 calc PR B 1
H55B H 0.1746 0.3880 0.3599 0.040 Uiso 0.220(16) 1 calc PR B 1
C58 C 0.2894(3) 0.3793(5) 0.3140(7) 0.069(4) Uani 0.220(16) 1 d PD B 1
H58A H 0.2993 0.3491 0.2953 0.103 Uiso 0.220(16) 1 calc PR B 1
H58B H 0.3110 0.3916 0.3578 0.103 Uiso 0.220(16) 1 calc PR B 1
H58C H 0.2836 0.4041 0.2737 0.103 Uiso 0.220(16) 1 calc PR B 1
C59 C 0.1524(2) 0.3373(2) 0.5134(4) 0.0255(14) Uani 1 1 d . . .
H59A H 0.1827 0.3332 0.5181 0.031 Uiso 1 1 calc R . .
H59B H 0.1373 0.3121 0.4773 0.031 Uiso 1 1 calc R . .
C60 C 0.1443(2) 0.3288(2) 0.5898(4) 0.0272(14) Uani 1 1 d . . .
H60A H 0.1140 0.3330 0.5854 0.033 Uiso 1 1 calc R . .
H60B H 0.1597 0.3536 0.6262 0.033 Uiso 1 1 calc R . .
C61 C 0.1580(2) 0.2772(3) 0.6201(4) 0.0300(15) Uani 1 1 d . . .
H61A H 0.1440 0.2528 0.5815 0.036 Uiso 1 1 calc R . .
H61B H 0.1886 0.2740 0.6268 0.036 Uiso 1 1 calc R . .
C62 C 0.1484(2) 0.2645(3) 0.6953(4) 0.0309(15) Uani 1 1 d . . .
H62A H 0.1177 0.2659 0.6879 0.037 Uiso 1 1 calc R . .
H62B H 0.1575 0.2303 0.7090 0.037 Uiso 1 1 calc R . .
C63 C 0.1691(3) 0.2978(3) 0.7610(5) 0.0385(18) Uani 1 1 d . . .
H63A H 0.1996 0.2992 0.7655 0.046 Uiso 1 1 calc R . .
H63B H 0.1578 0.3314 0.7503 0.046 Uiso 1 1 calc R . .
C64 C 0.1623(3) 0.2804(3) 0.8352(5) 0.047(2) Uani 1 1 d . . .
H64A H 0.1322 0.2788 0.8310 0.070 Uiso 1 1 calc R . .
H64B H 0.1756 0.3033 0.8757 0.070 Uiso 1 1 calc R . .
H64C H 0.1746 0.2477 0.8472 0.070 Uiso 1 1 calc R . .
C65 C 0.0526(2) 0.5337(2) 0.4042(4) 0.0252(14) Uani 1 1 d . . .
H65A H 0.0777 0.5241 0.4444 0.030 Uiso 1 1 calc R . .
H65B H 0.0359 0.5562 0.4272 0.030 Uiso 1 1 calc R . .
C66 C 0.0662(2) 0.5610(3) 0.3425(4) 0.0298(15) Uani 1 1 d . . .
H66A H 0.0412 0.5732 0.3043 0.036 Uiso 1 1 calc R . .
H66B H 0.0811 0.5380 0.3167 0.036 Uiso 1 1 calc R . .
C67 C 0.0949(2) 0.6043(3) 0.3734(4) 0.0313(16) Uani 1 1 d . . .
H67A H 0.0955 0.6264 0.3306 0.038 Uiso 1 1 calc R . .
H67B H 0.0826 0.6230 0.4088 0.038 Uiso 1 1 calc R . .
C68 C 0.1396(2) 0.5904(3) 0.4145(5) 0.0361(17) Uani 1 1 d . . .
H68A H 0.1542 0.6201 0.4395 0.043 Uiso 1 1 calc R . .
H68B H 0.1389 0.5664 0.4548 0.043 Uiso 1 1 calc R . .
C69 C 0.1651(3) 0.5686(3) 0.3644(5) 0.047(2) Uani 1 1 d . . .
H69A H 0.1525 0.5367 0.3442 0.056 Uiso 1 1 calc R . .
H69B H 0.1634 0.5907 0.3208 0.056 Uiso 1 1 calc R . .
C70 C 0.2107(3) 0.5605(4) 0.4055(6) 0.059(3) Uani 1 1 d . . .
H70A H 0.2218 0.5901 0.4345 0.088 Uiso 1 1 calc R . .
H70B H 0.2267 0.5538 0.3685 0.088 Uiso 1 1 calc R . .
H70C H 0.2131 0.5326 0.4402 0.088 Uiso 1 1 calc R . .
C71 C -0.0162(2) 0.4967(2) 0.3379(4) 0.0268(14) Uani 1 1 d . . .
H71A H -0.0241 0.4715 0.2975 0.032 Uiso 1 1 calc R . .
H71B H -0.0197 0.5293 0.3131 0.032 Uiso 1 1 calc R . .
C72 C -0.0456(2) 0.4930(3) 0.3879(4) 0.0264(14) Uani 1 1 d . . .
H72A H -0.0404 0.5208 0.4241 0.032 Uiso 1 1 calc R . .
H72B H -0.0400 0.4622 0.4176 0.032 Uiso 1 1 calc R . .
C73 C -0.0913(2) 0.4938(3) 0.3421(4) 0.0277(14) Uani 1 1 d . . .
H73A H -0.0988 0.5278 0.3246 0.033 Uiso 1 1 calc R . .
H73B H -0.0942 0.4730 0.2965 0.033 Uiso 1 1 calc R . .
C74 C -0.1219(2) 0.4762(3) 0.3843(4) 0.0293(15) Uani 1 1 d . . .
H74A H -0.1214 0.4993 0.4264 0.035 Uiso 1 1 calc R . .
H74B H -0.1125 0.4438 0.4070 0.035 Uiso 1 1 calc R . .
C75 C -0.1668(2) 0.4715(3) 0.3359(4) 0.0348(17) Uani 1 1 d . . .
H75A H -0.1786 0.5048 0.3233 0.042 Uiso 1 1 calc R . .
H75B H -0.1667 0.4549 0.2877 0.042 Uiso 1 1 calc R . .
C76 C -0.1948(2) 0.4432(3) 0.3739(5) 0.0417(19) Uani 1 1 d . . .
H76A H -0.1840 0.4097 0.3846 0.062 Uiso 1 1 calc R . .
H76B H -0.2232 0.4420 0.3402 0.062 Uiso 1 1 calc R . .
H76C H -0.1953 0.4595 0.4215 0.062 Uiso 1 1 calc R . .
C56' C 0.2182(3) 0.3881(4) 0.3389(6) 0.034(3) Uani 0.780(16) 1 d PD B 2
H56A H 0.2224 0.3548 0.3615 0.040 Uiso 0.780(16) 1 calc PR B 2
H56B H 0.2041 0.3847 0.2842 0.040 Uiso 0.780(16) 1 calc PR B 2
C57' C 0.2609(3) 0.4133(4) 0.3489(6) 0.036(3) Uani 0.780(16) 1 d PD B 2
H57C H 0.2742 0.4188 0.4035 0.043 Uiso 0.780(16) 1 calc PR B 2
H57D H 0.2570 0.4455 0.3229 0.043 Uiso 0.780(16) 1 calc PR B 2
C58' C 0.2894(3) 0.3793(5) 0.3140(7) 0.069(4) Uani 0.78 1 d PD B 2
H58D H 0.3161 0.3958 0.3172 0.103 Uiso 0.780(16) 1 calc PR B 2
H58E H 0.2753 0.3725 0.2607 0.103 Uiso 0.780(16) 1 calc PR B 2
H58F H 0.2946 0.3483 0.3423 0.103 Uiso 0.780(16) 1 calc PR B 2
C56 C 0.2314(7) 0.4206(11) 0.3484(18) 0.033(9) Uani 0.220(16) 1 d PD B 1
H56C H 0.2251 0.4381 0.2992 0.040 Uiso 0.220(16) 1 calc PR B 1
H56D H 0.2533 0.4394 0.3852 0.040 Uiso 0.220(16) 1 calc PR B 1
C57 C 0.2484(11) 0.3683(11) 0.338(3) 0.065(17) Uani 0.220(16) 1 d PD B 1
H57A H 0.2281 0.3495 0.2986 0.077 Uiso 0.220(16) 1 calc PR B 1
H57B H 0.2545 0.3495 0.3865 0.077 Uiso 0.220(16) 1 calc PR B 1
C55' C 0.1905(3) 0.4184(3) 0.3776(5) 0.041(3) Uiso 0.780(16) 1 d PD B 2
H55C H 0.1892 0.4526 0.3586 0.050 Uiso 0.780(16) 1 calc PR B 2
H55D H 0.1617 0.4049 0.3626 0.050 Uiso 0.780(16) 1 calc PR B 2


_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 N1 2.041(7) . ?
Fe1 N1 2.041(7) 2_556 ?
Fe1 N2 2.104(6) 2_556 ?
Fe1 N2 2.104(6) . ?
Fe1 N3 2.110(5) . ?
Fe1 N3 2.110(5) 2_556 ?
S1 C1 1.630(7) . ?
N1 C1 1.159(9) . ?
Fe2 N10 2.105(6) 2 ?
Fe2 N10 2.105(6) . ?
Fe2 N11 2.190(5) . ?
Fe2 N11 2.190(5) 2 ?
Fe2 N12 2.213(5) 2 ?
Fe2 N12 2.213(5) . ?
S2 C39 1.627(7) . ?
N2 C6 1.317(8) . ?
N2 C2 1.345(8) . ?
C2 C3 1.378(10) . ?
N3 C11 1.336(8) . ?
N3 C7 1.358(8) . ?
C3 C4 1.406(10) . ?
N4 C12 1.399(7) . ?
N4 C7 1.421(8) . ?
N4 C6 1.432(8) . ?
C4 C5 1.375(9) . ?
N5 C12 1.337(8) . ?
N5 C13 1.350(8) . ?
C5 C6 1.387(9) . ?
N6 C12 1.328(8) . ?
N6 C14 1.352(8) . ?
N7 C14 1.335(8) . ?
N7 C13 1.352(8) . ?
C7 C8 1.387(9) . ?
N8 C13 1.344(8) . ?
N8 C15 1.472(8) . ?
N8 C21 1.477(8) . ?
C8 C9 1.379(9) . ?
N9 C14 1.355(8) . ?
N9 C33 1.462(8) . ?
N9 C27 1.462(8) . ?
C9 C10 1.402(10) . ?
N10 C39 1.163(9) . ?
C10 C11 1.370(9) . ?
N11 C44 1.330(8) . ?
N11 C40 1.345(8) . ?
N12 C49 1.339(8) . ?
N12 C45 1.340(9) . ?
N13 C50 1.420(8) . ?
N13 C44 1.426(8) . ?
N13 C45 1.431(8) . ?
N14 C50 1.313(8) . ?
N14 C51 1.367(8) . ?
N15 C50 1.320(8) . ?
N15 C52 1.349(8) . ?
C15 C16 1.525(10) . ?
N16 C51 1.337(8) . ?
N16 C52 1.353(8) . ?
C16 C17 1.527(9) . ?
N17 C51 1.364(8) . ?
N17 C53 1.460(8) . ?
N17 C59 1.474(8) . ?
C17 C18 1.518(10) . ?
N18 C52 1.353(8) . ?
N18 C65 1.453(8) . ?
N18 C71 1.457(9) . ?
C18 C19 1.547(11) . ?
C19 C20 1.489(16) . ?
C21 C22 1.507(10) . ?
C22 C23 1.530(9) . ?
C23 C24 1.530(9) . ?
C24 C25 1.532(10) . ?
C25 C26 1.501(11) . ?
C27 C28 1.524(8) . ?
C28 C29 1.514(9) . ?
C29 C30 1.525(9) . ?
C30 C31 1.522(9) . ?
C31 C32 1.532(11) . ?
C33 C34 1.530(8) . ?
C34 C35 1.510(10) . ?
C35 C36 1.518(11) . ?
C36 C37 1.479(15) . ?
C37 C38 1.36(2) . ?
C40 C41 1.381(9) . ?
C41 C42 1.377(10) . ?
C42 C43 1.374(9) . ?
C43 C44 1.397(9) . ?
C45 C46 1.384(9) . ?
C46 C47 1.393(10) . ?
C47 C48 1.374(11) . ?
C48 C49 1.382(10) . ?
C53 C54 1.530(9) . ?
C54 C55 1.525(11) . ?
C55 C56 1.582(15) . ?
C58 C57 1.566(16) . ?
C59 C60 1.508(10) . ?
C60 C61 1.537(9) . ?
C61 C62 1.528(10) . ?
C62 C63 1.517(11) . ?
C63 C64 1.509(11) . ?
C65 C66 1.516(9) . ?
C66 C67 1.524(9) . ?
C67 C68 1.523(11) . ?
C68 C69 1.517(13) . ?
C69 C70 1.516(13) . ?
C71 C72 1.505(10) . ?
C72 C73 1.522(9) . ?
C73 C74 1.505(10) . ?
C74 C75 1.522(10) . ?
C75 C76 1.507(11) . ?
C56' C57' 1.536(11) . ?
C56 C57 1.560(17) . ?

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
N1 Fe1 N1 90.0(3) . 2_556 ?
N1 Fe1 N2 93.0(2) . 2_556 ?
N1 Fe1 N2 89.7(2) 2_556 2_556 ?
N1 Fe1 N2 89.7(2) . . ?
N1 Fe1 N2 93.0(2) 2_556 . ?
N2 Fe1 N2 176.2(3) 2_556 . ?
N1 Fe1 N3 89.9(2) . . ?
N1 Fe1 N3 177.0(2) 2_556 . ?
N2 Fe1 N3 93.3(2) 2_556 . ?
N2 Fe1 N3 84.0(2) . . ?
N1 Fe1 N3 177.0(2) . 2_556 ?
N1 Fe1 N3 89.9(2) 2_556 2_556 ?
N2 Fe1 N3 84.0(2) 2_556 2_556 ?
N2 Fe1 N3 93.3(2) . 2_556 ?
N3 Fe1 N3 90.3(3) . 2_556 ?
C1 N1 Fe1 152.5(6) . . ?
N1 C1 S1 179.0(7) . . ?
N10 Fe2 N10 96.0(3) 2 . ?
N10 Fe2 N11 88.4(2) 2 . ?
N10 Fe2 N11 93.3(2) . . ?
N10 Fe2 N11 93.3(2) 2 2 ?
N10 Fe2 N11 88.4(2) . 2 ?
N11 Fe2 N11 177.5(3) . 2 ?
N10 Fe2 N12 174.8(2) 2 2 ?
N10 Fe2 N12 87.5(2) . 2 ?
N11 Fe2 N12 95.1(2) . 2 ?
N11 Fe2 N12 83.1(2) 2 2 ?
N10 Fe2 N12 87.5(2) 2 . ?
N10 Fe2 N12 174.8(2) . . ?
N11 Fe2 N12 83.1(2) . . ?
N11 Fe2 N12 95.1(2) 2 . ?
N12 Fe2 N12 89.1(3) 2 . ?
C6 N2 C2 118.7(6) . . ?
C6 N2 Fe1 123.5(4) . . ?
C2 N2 Fe1 117.4(4) . . ?
N2 C2 C3 123.1(6) . . ?
C11 N3 C7 117.6(5) . . ?
C11 N3 Fe1 118.3(4) . . ?
C7 N3 Fe1 124.1(4) . . ?
C2 C3 C4 117.8(6) . . ?
C12 N4 C7 122.9(5) . . ?
C12 N4 C6 119.0(5) . . ?
C7 N4 C6 118.0(5) . . ?
C5 C4 C3 118.6(7) . . ?
C12 N5 C13 113.2(5) . . ?
C4 C5 C6 119.5(6) . . ?
C12 N6 C14 113.3(5) . . ?
N2 C6 C5 122.3(6) . . ?
N2 C6 N4 117.7(6) . . ?
C5 C6 N4 119.9(6) . . ?
C14 N7 C13 114.4(5) . . ?
N3 C7 C8 122.1(6) . . ?
N3 C7 N4 115.4(5) . . ?
C8 C7 N4 122.4(5) . . ?
C13 N8 C15 119.8(5) . . ?
C13 N8 C21 119.8(5) . . ?
C15 N8 C21 119.5(5) . . ?
C9 C8 C7 119.4(6) . . ?
C14 N9 C33 119.4(5) . . ?
C14 N9 C27 120.9(5) . . ?
C33 N9 C27 119.4(5) . . ?
C8 C9 C10 118.3(6) . . ?
C39 N10 Fe2 149.0(5) . . ?
C11 C10 C9 118.7(6) . . ?
C44 N11 C40 118.1(6) . . ?
C44 N11 Fe2 123.6(4) . . ?
C40 N11 Fe2 117.7(4) . . ?
N3 C11 C10 123.7(6) . . ?
C49 N12 C45 118.2(6) . . ?
C49 N12 Fe2 117.6(5) . . ?
C45 N12 Fe2 123.3(4) . . ?
N6 C12 N5 127.8(6) . . ?
N6 C12 N4 117.7(5) . . ?
N5 C12 N4 114.5(5) . . ?
C50 N13 C44 118.6(5) . . ?
C50 N13 C45 122.9(5) . . ?
C44 N13 C45 117.1(5) . . ?
N8 C13 N5 117.5(6) . . ?
N8 C13 N7 117.1(5) . . ?
N5 C13 N7 125.3(6) . . ?
C50 N14 C51 111.9(5) . . ?
N7 C14 N6 125.9(6) . . ?
N7 C14 N9 116.5(5) . . ?
N6 C14 N9 117.6(6) . . ?
C50 N15 C52 112.2(5) . . ?
N8 C15 C16 112.8(5) . . ?
C51 N16 C52 113.9(5) . . ?
C15 C16 C17 111.3(6) . . ?
C51 N17 C53 121.6(6) . . ?
C51 N17 C59 119.3(5) . . ?
C53 N17 C59 118.6(5) . . ?
C18 C17 C16 113.9(6) . . ?
C52 N18 C65 121.7(5) . . ?
C52 N18 C71 120.3(5) . . ?
C65 N18 C71 117.8(5) . . ?
C17 C18 C19 113.5(7) . . ?
C20 C19 C18 113.3(10) . . ?
N8 C21 C22 113.9(6) . . ?
C21 C22 C23 111.7(6) . . ?
C22 C23 C24 112.8(6) . . ?
C23 C24 C25 114.1(6) . . ?
C26 C25 C24 113.7(6) . . ?
N9 C27 C28 112.0(5) . . ?
C29 C28 C27 115.5(5) . . ?
C28 C29 C30 115.3(5) . . ?
C31 C30 C29 112.4(6) . . ?
C30 C31 C32 113.7(6) . . ?
N9 C33 C34 115.5(5) . . ?
C35 C34 C33 111.5(6) . . ?
C34 C35 C36 114.0(8) . . ?
C37 C36 C35 118.3(11) . . ?
C38 C37 C36 116.2(14) . . ?
N10 C39 S2 178.9(7) . . ?
N11 C40 C41 123.0(6) . . ?
C42 C41 C40 118.0(6) . . ?
C43 C42 C41 120.2(6) . . ?
C42 C43 C44 117.9(6) . . ?
N11 C44 C43 122.7(6) . . ?
N11 C44 N13 116.6(6) . . ?
C43 C44 N13 120.7(6) . . ?
N12 C45 C46 123.0(6) . . ?
N12 C45 N13 115.8(5) . . ?
C46 C45 N13 121.2(6) . . ?
C45 C46 C47 117.6(7) . . ?
C48 C47 C46 120.1(7) . . ?
C47 C48 C49 118.3(7) . . ?
N12 C49 C48 122.8(7) . . ?
N14 C50 N15 130.2(6) . . ?
N14 C50 N13 113.5(5) . . ?
N15 C50 N13 116.3(5) . . ?
N16 C51 N17 118.7(6) . . ?
N16 C51 N14 125.8(6) . . ?
N17 C51 N14 115.5(6) . . ?
N15 C52 N16 125.8(6) . . ?
N15 C52 N18 116.5(6) . . ?
N16 C52 N18 117.7(6) . . ?
N17 C53 C54 111.8(6) . . ?
C55 C54 C53 111.9(6) . . ?
C54 C55 C56 105.8(13) . . ?
N17 C59 C60 112.7(5) . . ?
C59 C60 C61 111.4(6) . . ?
C62 C61 C60 114.8(6) . . ?
C63 C62 C61 114.7(6) . . ?
C64 C63 C62 112.2(7) . . ?
N18 C65 C66 113.7(6) . . ?
C65 C66 C67 112.5(6) . . ?
C68 C67 C66 114.8(6) . . ?
C69 C68 C67 115.0(7) . . ?
C70 C69 C68 113.4(8) . . ?
N18 C71 C72 114.6(6) . . ?
C71 C72 C73 112.0(6) . . ?
C74 C73 C72 114.8(6) . . ?
C73 C74 C75 114.6(6) . . ?
C76 C75 C74 113.6(7) . . ?
C57 C56 C55 111.8(18) . . ?
C56 C57 C58 103.0(16) . . ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        26.63
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         1.851
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.142
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_hs114
_database_code_depnum_ccdc_archive 'CCDC 1050217'
_audit_update_record             
;
2015-02-18 deposited with the CCDC.
2015-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ' [CoII(DHDT)2(NCS)2] '
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H120 Co N18 S2'
_chemical_formula_weight         1408.95

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   8.9280(18)
_cell_length_b                   27.219(5)
_cell_length_c                   32.757(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7960(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Pink
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3044
_exptl_absorpt_coefficient_mu    0.320
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_monochromator  silicon
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'scans in phi'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            140433
_diffrn_reflns_av_R_equivalents  0.1194
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         0.97
_diffrn_reflns_theta_max         28.87
_reflns_number_total             20551
_reflns_number_gt                16058
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Blu-Ice (McPhillips et al, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'

_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)+(0.0721P)²+0.9628P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.009(10)
_refine_ls_number_reflns         20551
_refine_ls_number_parameters     883
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1365
_refine_ls_wR_factor_gt          0.1220
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.97037(4) 0.179898(12) 0.189005(9) 0.02690(8) Uani 1 1 d . . .
S1 S 1.18756(10) 0.11774(4) 0.06441(2) 0.0498(2) Uani 1 1 d . . .
N1 N 1.0510(3) 0.14298(8) 0.13815(6) 0.0324(5) Uani 1 1 d . . .
C1 C 1.1061(3) 0.13257(10) 0.10732(8) 0.0321(6) Uani 1 1 d . . .
S2 S 0.74705(10) 0.07096(3) 0.28415(3) 0.0525(2) Uani 1 1 d . . .
N2 N 0.9053(3) 0.11819(8) 0.22232(7) 0.0347(5) Uani 1 1 d . . .
C2 C 0.8389(3) 0.09810(10) 0.24781(9) 0.0368(6) Uani 1 1 d . . .
N3 N 0.7515(2) 0.18466(8) 0.16401(6) 0.0306(4) Uani 1 1 d . . .
C3 C 0.6942(3) 0.14374(10) 0.14650(8) 0.0352(6) Uani 1 1 d . . .
H3 H 0.7569 0.1157 0.1440 0.042 Uiso 1 1 calc R . .
N4 N 0.8684(2) 0.22464(8) 0.23644(6) 0.0274(4) Uani 1 1 d . . .
C4 C 0.5502(3) 0.14082(11) 0.13220(8) 0.0388(6) Uani 1 1 d . . .
H4 H 0.5141 0.1116 0.1197 0.047 Uiso 1 1 calc R . .
N5 N 1.0532(2) 0.24712(8) 0.16211(6) 0.0275(4) Uani 1 1 d . . .
C5 C 0.4586(3) 0.18170(11) 0.13647(7) 0.0370(6) Uani 1 1 d . . .
H5 H 0.3582 0.1810 0.1268 0.044 Uiso 1 1 calc R . .
N6 N 1.1888(2) 0.17726(8) 0.21710(6) 0.0289(4) Uani 1 1 d . . .
C6 C 0.5145(3) 0.22315(10) 0.15472(7) 0.0326(5) Uani 1 1 d . . .
H6 H 0.4535 0.2515 0.1580 0.039 Uiso 1 1 calc R . .
N7 N 0.7177(2) 0.26591(8) 0.18935(6) 0.0281(4) Uani 1 1 d . . .
C7 C 0.6626(3) 0.22296(10) 0.16838(7) 0.0288(5) Uani 1 1 d . . .
N8 N 0.6807(3) 0.30986(8) 0.13017(6) 0.0309(5) Uani 1 1 d . . .
C8 C 0.7714(3) 0.26099(9) 0.23025(7) 0.0270(5) Uani 1 1 d . . .
N9 N 0.6565(2) 0.35002(8) 0.19437(6) 0.0283(4) Uani 1 1 d . . .
C9 C 0.7242(3) 0.29193(10) 0.26177(7) 0.0309(5) Uani 1 1 d . . .
H9 H 0.6540 0.3175 0.2568 0.037 Uiso 1 1 calc R . .
N10 N 0.6093(3) 0.39468(8) 0.13265(6) 0.0321(5) Uani 1 1 d . . .
C10 C 0.7828(3) 0.28437(10) 0.30067(7) 0.0324(6) Uani 1 1 d . . .
H10 H 0.7570 0.3059 0.3224 0.039 Uiso 1 1 calc R . .
N11 N 0.6398(3) 0.35428(9) 0.07147(6) 0.0353(5) Uani 1 1 d . . .
C11 C 0.8783(3) 0.24547(10) 0.30759(7) 0.0313(5) Uani 1 1 d . . .
H11 H 0.9167 0.2391 0.3341 0.038 Uiso 1 1 calc R . .
N12 N 0.5856(3) 0.43127(8) 0.19574(6) 0.0307(5) Uani 1 1 d . . .
C12 C 0.9165(3) 0.21614(10) 0.27489(7) 0.0303(5) Uani 1 1 d . . .
H12 H 0.9796 0.1886 0.2796 0.036 Uiso 1 1 calc R . .
N13 N 1.1918(2) 0.26302(8) 0.22215(6) 0.0281(4) Uani 1 1 d . . .
C13 C 0.6843(3) 0.31161(9) 0.17090(7) 0.0279(5) Uani 1 1 d . . .
N14 N 1.1063(2) 0.34004(8) 0.23936(6) 0.0282(4) Uani 1 1 d . . .
C14 C 0.6424(3) 0.35272(10) 0.11264(7) 0.0310(5) Uani 1 1 d . . .
N15 N 1.2130(3) 0.28723(8) 0.28957(6) 0.0290(4) Uani 1 1 d . . .
C15 C 0.6191(3) 0.39118(10) 0.17339(7) 0.0300(5) Uani 1 1 d . . .
N16 N 1.1265(2) 0.36719(8) 0.30867(6) 0.0303(4) Uani 1 1 d . . .
C16 C 0.6743(3) 0.31094(10) 0.04699(7) 0.0355(6) Uani 1 1 d . . .
H16A H 0.7446 0.2897 0.0623 0.043 Uiso 1 1 calc R . .
H16B H 0.7247 0.3213 0.0215 0.043 Uiso 1 1 calc R . .
N17 N 1.0465(3) 0.41946(8) 0.25803(6) 0.0294(4) Uani 1 1 d . . .
C17 C 0.5358(4) 0.28186(12) 0.03642(9) 0.0472(7) Uani 1 1 d . . .
H17A H 0.4635 0.3037 0.0225 0.057 Uiso 1 1 calc R . .
H17B H 0.4885 0.2701 0.0620 0.057 Uiso 1 1 calc R . .
N18 N 1.2126(3) 0.31176(8) 0.35677(6) 0.0321(5) Uani 1 1 d . . .
C18 C 0.5683(4) 0.23785(12) 0.00902(10) 0.0496(8) Uani 1 1 d . . .
H18A H 0.4722 0.2256 -0.0021 0.059 Uiso 1 1 calc R . .
H18B H 0.6299 0.2491 -0.0143 0.059 Uiso 1 1 calc R . .
C19 C 0.6485(4) 0.19545(12) 0.02973(9) 0.0478(8) Uani 1 1 d . . .
H19A H 0.5952 0.1874 0.0554 0.057 Uiso 1 1 calc R . .
H19B H 0.7510 0.2062 0.0371 0.057 Uiso 1 1 calc R . .
C20 C 0.6596(4) 0.14911(13) 0.00377(11) 0.0512(8) Uani 1 1 d . . .
H20A H 0.5576 0.1392 -0.0047 0.061 Uiso 1 1 calc R . .
H20B H 0.7175 0.1567 -0.0212 0.061 Uiso 1 1 calc R . .
C21 C 0.7331(5) 0.10671(13) 0.02553(11) 0.0616(10) Uani 1 1 d . . .
H21A H 0.8317 0.1169 0.0356 0.092 Uiso 1 1 calc R . .
H21B H 0.7450 0.0792 0.0065 0.092 Uiso 1 1 calc R . .
H21C H 0.6705 0.0965 0.0486 0.092 Uiso 1 1 calc R . .
C22 C 0.6126(3) 0.40073(11) 0.04975(8) 0.0368(6) Uani 1 1 d . . .
H22A H 0.5384 0.4204 0.0651 0.044 Uiso 1 1 calc R . .
H22B H 0.5699 0.3935 0.0225 0.044 Uiso 1 1 calc R . .
C23 C 0.7549(4) 0.43030(11) 0.04469(8) 0.0393(6) Uani 1 1 d . . .
H23A H 0.8279 0.4106 0.0288 0.047 Uiso 1 1 calc R . .
H23B H 0.7988 0.4364 0.0720 0.047 Uiso 1 1 calc R . .
C24 C 0.7317(4) 0.47937(11) 0.02328(8) 0.0396(6) Uani 1 1 d . . .
H24A H 0.6877 0.4734 -0.0040 0.048 Uiso 1 1 calc R . .
H24B H 0.6596 0.4993 0.0392 0.048 Uiso 1 1 calc R . .
C25 C 0.8759(4) 0.50802(12) 0.01843(9) 0.0422(7) Uani 1 1 d . . .
H25A H 0.9478 0.4879 0.0026 0.051 Uiso 1 1 calc R . .
H25B H 0.9198 0.5137 0.0458 0.051 Uiso 1 1 calc R . .
C26 C 0.8566(4) 0.55757(12) -0.00296(10) 0.0450(7) Uani 1 1 d . . .
H26A H 0.8131 0.5521 -0.0304 0.054 Uiso 1 1 calc R . .
H26B H 0.7851 0.5779 0.0128 0.054 Uiso 1 1 calc R . .
C27 C 1.0028(4) 0.58542(14) -0.00742(11) 0.0565(9) Uani 1 1 d . . .
H27A H 1.0407 0.5943 0.0197 0.085 Uiso 1 1 calc R . .
H27B H 0.9858 0.6153 -0.0234 0.085 Uiso 1 1 calc R . .
H27C H 1.0764 0.5646 -0.0214 0.085 Uiso 1 1 calc R . .
C28 C 0.5366(3) 0.47721(10) 0.17661(8) 0.0328(5) Uani 1 1 d . . .
H28A H 0.4726 0.4954 0.1961 0.039 Uiso 1 1 calc R . .
H28B H 0.4747 0.4693 0.1524 0.039 Uiso 1 1 calc R . .
C29 C 0.6649(3) 0.51009(11) 0.16347(9) 0.0396(6) Uani 1 1 d . . .
H29A H 0.7255 0.4926 0.1428 0.048 Uiso 1 1 calc R . .
H29B H 0.7301 0.5165 0.1873 0.048 Uiso 1 1 calc R . .
C30 C 0.6137(4) 0.55897(11) 0.14580(10) 0.0428(7) Uani 1 1 d . . .
H30A H 0.5726 0.5795 0.1681 0.051 Uiso 1 1 calc R . .
H30B H 0.5319 0.5528 0.1261 0.051 Uiso 1 1 calc R . .
C31 C 0.7386(4) 0.58757(13) 0.12434(10) 0.0504(8) Uani 1 1 d . . .
H31A H 0.7811 0.5666 0.1025 0.061 Uiso 1 1 calc R . .
H31B H 0.6941 0.6169 0.1111 0.061 Uiso 1 1 calc R . .
C32 C 0.8643(4) 0.60415(15) 0.15176(11) 0.0571(9) Uani 1 1 d . . .
H32A H 0.9131 0.5750 0.1640 0.068 Uiso 1 1 calc R . .
H32B H 0.8228 0.6244 0.1742 0.068 Uiso 1 1 calc R . .
C33 C 0.9810(5) 0.63407(13) 0.12844(13) 0.0627(10) Uani 1 1 d . . .
H33A H 1.0189 0.6147 0.1054 0.094 Uiso 1 1 calc R . .
H33B H 1.0640 0.6424 0.1467 0.094 Uiso 1 1 calc R . .
H33C H 0.9349 0.6643 0.1182 0.094 Uiso 1 1 calc R . .
C34 C 0.6051(3) 0.43123(10) 0.24010(7) 0.0305(5) Uani 1 1 d . . .
H34A H 0.6251 0.4653 0.2493 0.037 Uiso 1 1 calc R . .
H34B H 0.6940 0.4111 0.2470 0.037 Uiso 1 1 calc R . .
C35 C 0.4703(3) 0.41135(10) 0.26337(7) 0.0346(6) Uani 1 1 d . . .
H35A H 0.4475 0.3777 0.2537 0.042 Uiso 1 1 calc R . .
H35B H 0.3820 0.4323 0.2577 0.042 Uiso 1 1 calc R . .
C36 C 0.4989(3) 0.41011(10) 0.30975(8) 0.0366(6) Uani 1 1 d . . .
H36A H 0.4209 0.3895 0.3227 0.044 Uiso 1 1 calc R . .
H36B H 0.5968 0.3941 0.3147 0.044 Uiso 1 1 calc R . .
C37 C 0.4994(3) 0.46001(11) 0.33041(8) 0.0363(6) Uani 1 1 d . . .
H37A H 0.4028 0.4766 0.3249 0.044 Uiso 1 1 calc R . .
H37B H 0.5798 0.4804 0.3183 0.044 Uiso 1 1 calc R . .
C38 C 0.5233(4) 0.45709(11) 0.37642(8) 0.0439(7) Uani 1 1 d . . .
H38A H 0.4468 0.4350 0.3883 0.053 Uiso 1 1 calc R . .
H38B H 0.6229 0.4425 0.3819 0.053 Uiso 1 1 calc R . .
C39 C 0.5142(4) 0.50686(12) 0.39752(9) 0.0467(7) Uani 1 1 d . . .
H39A H 0.5945 0.5282 0.3874 0.070 Uiso 1 1 calc R . .
H39B H 0.5254 0.5024 0.4271 0.070 Uiso 1 1 calc R . .
H39C H 0.4169 0.5220 0.3917 0.070 Uiso 1 1 calc R . .
C40 C 1.0203(3) 0.25712(10) 0.12299(7) 0.0331(5) Uani 1 1 d . . .
H40 H 0.9461 0.2380 0.1096 0.040 Uiso 1 1 calc R . .
C41 C 1.0905(4) 0.29430(11) 0.10134(7) 0.0365(6) Uani 1 1 d . . .
H41 H 1.0629 0.3010 0.0739 0.044 Uiso 1 1 calc R . .
C42 C 1.2008(3) 0.32137(11) 0.12022(8) 0.0373(6) Uani 1 1 d . . .
H42 H 1.2531 0.3462 0.1056 0.045 Uiso 1 1 calc R . .
C43 C 1.2346(3) 0.31191(10) 0.16078(8) 0.0320(6) Uani 1 1 d . . .
H43 H 1.3091 0.3304 0.1747 0.038 Uiso 1 1 calc R . .
C44 C 1.1569(3) 0.27473(9) 0.18051(7) 0.0289(5) Uani 1 1 d . . .
C45 C 1.2602(3) 0.21685(10) 0.23049(7) 0.0285(5) Uani 1 1 d . . .
C46 C 1.3991(3) 0.21437(11) 0.25032(7) 0.0328(6) Uani 1 1 d . . .
H46 H 1.4465 0.2433 0.2602 0.039 Uiso 1 1 calc R . .
C47 C 1.4655(3) 0.16880(11) 0.25517(8) 0.0373(6) Uani 1 1 d . . .
H47 H 1.5593 0.1658 0.2687 0.045 Uiso 1 1 calc R . .
C48 C 1.3930(3) 0.12755(11) 0.24003(8) 0.0367(6) Uani 1 1 d . . .
H48 H 1.4372 0.0959 0.2425 0.044 Uiso 1 1 calc R . .
C49 C 1.2565(3) 0.13319(10) 0.22143(8) 0.0342(6) Uani 1 1 d . . .
H49 H 1.2074 0.1048 0.2111 0.041 Uiso 1 1 calc R . .
C50 C 1.1695(3) 0.29901(9) 0.25212(7) 0.0275(5) Uani 1 1 d . . .
C51 C 1.0940(3) 0.37463(10) 0.26918(7) 0.0284(5) Uani 1 1 d . . .
C52 C 1.1828(3) 0.32282(10) 0.31724(7) 0.0290(5) Uani 1 1 d . . .
C53 C 1.0597(3) 0.46133(10) 0.28577(8) 0.0317(5) Uani 1 1 d . . .
H53A H 1.0829 0.4910 0.2695 0.038 Uiso 1 1 calc R . .
H53B H 1.1453 0.4555 0.3044 0.038 Uiso 1 1 calc R . .
C54 C 0.9215(3) 0.47137(10) 0.31122(9) 0.0344(5) Uani 1 1 d . . .
H54A H 0.8988 0.4421 0.3281 0.041 Uiso 1 1 calc R . .
H54B H 0.8352 0.4772 0.2929 0.041 Uiso 1 1 calc R . .
C55 C 0.9419(3) 0.51585(10) 0.33909(8) 0.0352(6) Uani 1 1 d . . .
H55A H 0.9817 0.5433 0.3225 0.042 Uiso 1 1 calc R . .
H55B H 0.8419 0.5259 0.3492 0.042 Uiso 1 1 calc R . .
C56 C 1.0443(3) 0.50893(11) 0.37586(8) 0.0385(6) Uani 1 1 d . . .
H56A H 1.1383 0.4931 0.3666 0.046 Uiso 1 1 calc R . .
H56B H 1.0705 0.5417 0.3870 0.046 Uiso 1 1 calc R . .
C57 C 0.9773(4) 0.47829(11) 0.40973(9) 0.0426(7) Uani 1 1 d . . .
H57A H 0.9568 0.4448 0.3993 0.051 Uiso 1 1 calc R . .
H57B H 0.8805 0.4929 0.4181 0.051 Uiso 1 1 calc R . .
C58 C 1.0802(4) 0.47461(13) 0.44720(9) 0.0504(8) Uani 1 1 d . . .
H58A H 1.1746 0.4589 0.4393 0.076 Uiso 1 1 calc R . .
H58B H 1.0310 0.4550 0.4684 0.076 Uiso 1 1 calc R . .
H58C H 1.1006 0.5076 0.4578 0.076 Uiso 1 1 calc R . .
C59 C 0.9927(3) 0.42771(10) 0.21623(7) 0.0302(5) Uani 1 1 d . . .
H59A H 0.9207 0.4553 0.2166 0.036 Uiso 1 1 calc R . .
H59B H 0.9379 0.3981 0.2071 0.036 Uiso 1 1 calc R . .
C60 C 1.1146(3) 0.43908(10) 0.18511(8) 0.0330(5) Uani 1 1 d . . .
H60A H 1.1964 0.4147 0.1875 0.040 Uiso 1 1 calc R . .
H60B H 1.1569 0.4721 0.1906 0.040 Uiso 1 1 calc R . .
C61 C 1.0492(3) 0.43754(11) 0.14179(7) 0.0361(6) Uani 1 1 d . . .
H61A H 1.0093 0.4042 0.1367 0.043 Uiso 1 1 calc R . .
H61B H 0.9641 0.4608 0.1404 0.043 Uiso 1 1 calc R . .
C62 C 1.1599(3) 0.45023(11) 0.10779(8) 0.0367(6) Uani 1 1 d . . .
H62A H 1.2543 0.4320 0.1127 0.044 Uiso 1 1 calc R . .
H62B H 1.1182 0.4387 0.0815 0.044 Uiso 1 1 calc R . .
C63 C 1.1960(4) 0.50448(11) 0.10416(8) 0.0393(6) Uani 1 1 d . . .
H63A H 1.2429 0.5159 0.1298 0.047 Uiso 1 1 calc R . .
H63B H 1.1018 0.5231 0.1003 0.047 Uiso 1 1 calc R . .
C64 C 1.3009(5) 0.51496(12) 0.06871(9) 0.0515(8) Uani 1 1 d . . .
H64A H 1.3955 0.4974 0.0729 0.077 Uiso 1 1 calc R . .
H64B H 1.3204 0.5504 0.0672 0.077 Uiso 1 1 calc R . .
H64C H 1.2546 0.5039 0.0432 0.077 Uiso 1 1 calc R . .
C65 C 1.2009(3) 0.34855(11) 0.38908(7) 0.0351(6) Uani 1 1 d . . .
H65A H 1.1770 0.3807 0.3766 0.042 Uiso 1 1 calc R . .
H65B H 1.2993 0.3516 0.4028 0.042 Uiso 1 1 calc R . .
C66 C 1.0828(3) 0.33663(11) 0.42087(8) 0.0364(6) Uani 1 1 d . . .
H66A H 1.0811 0.3633 0.4414 0.044 Uiso 1 1 calc R . .
H66B H 1.1118 0.3060 0.4351 0.044 Uiso 1 1 calc R . .
C67 C 0.9257(3) 0.33033(12) 0.40361(8) 0.0404(7) Uani 1 1 d . . .
H67A H 0.9212 0.2991 0.3881 0.049 Uiso 1 1 calc R . .
H67B H 0.9051 0.3575 0.3843 0.049 Uiso 1 1 calc R . .
C68 C 0.8039(4) 0.32980(12) 0.43658(9) 0.0438(7) Uani 1 1 d . . .
H68A H 0.8102 0.3607 0.4524 0.053 Uiso 1 1 calc R . .
H68B H 0.7047 0.3290 0.4231 0.053 Uiso 1 1 calc R . .
C69 C 0.8146(4) 0.28648(12) 0.46603(10) 0.0475(7) Uani 1 1 d . . .
H69A H 0.9155 0.2861 0.4786 0.057 Uiso 1 1 calc R . .
H69B H 0.8020 0.2555 0.4506 0.057 Uiso 1 1 calc R . .
C70 C 0.6967(4) 0.28891(14) 0.49968(10) 0.0563(9) Uani 1 1 d . . .
H70A H 0.7114 0.3188 0.5158 0.085 Uiso 1 1 calc R . .
H70B H 0.7062 0.2601 0.5174 0.085 Uiso 1 1 calc R . .
H70C H 0.5966 0.2894 0.4874 0.085 Uiso 1 1 calc R . .
C71 C 1.2847(3) 0.26512(10) 0.36689(8) 0.0339(6) Uani 1 1 d . . .
H71A H 1.2394 0.2387 0.3502 0.041 Uiso 1 1 calc R . .
H71B H 1.2650 0.2574 0.3959 0.041 Uiso 1 1 calc R . .
C72 C 1.4527(3) 0.26557(11) 0.35979(9) 0.0401(6) Uani 1 1 d . . .
H72A H 1.4981 0.2914 0.3771 0.048 Uiso 1 1 calc R . .
H72B H 1.4722 0.2742 0.3309 0.048 Uiso 1 1 calc R . .
C73 C 1.5284(4) 0.21689(12) 0.36916(8) 0.0416(6) Uani 1 1 d . . .
H73A H 1.6353 0.2192 0.3614 0.050 Uiso 1 1 calc R . .
H73B H 1.4821 0.1910 0.3521 0.050 Uiso 1 1 calc R . .
C74 C 1.5184(4) 0.20132(11) 0.41381(8) 0.0374(6) Uani 1 1 d . . .
H74A H 1.5457 0.2296 0.4313 0.045 Uiso 1 1 calc R . .
H74B H 1.4135 0.1923 0.4201 0.045 Uiso 1 1 calc R . .
C75 C 1.6191(4) 0.15837(12) 0.42424(8) 0.0424(7) Uani 1 1 d . . .
H75A H 1.7241 0.1671 0.4179 0.051 Uiso 1 1 calc R . .
H75B H 1.5913 0.1298 0.4071 0.051 Uiso 1 1 calc R . .
C76 C 1.6073(5) 0.14402(14) 0.46906(9) 0.0571(10) Uani 1 1 d . . .
H76A H 1.6293 0.1727 0.4862 0.086 Uiso 1 1 calc R . .
H76B H 1.6794 0.1178 0.4750 0.086 Uiso 1 1 calc R . .
H76C H 1.5057 0.1323 0.4748 0.086 Uiso 1 1 calc R . .


_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 N1 2.074(2) . ?
Co1 N2 2.085(2) . ?
Co1 N3 2.123(2) . ?
Co1 N6 2.157(2) . ?
Co1 N5 2.161(2) . ?
Co1 N4 2.174(2) . ?
S1 C1 1.633(3) . ?
N1 C1 1.159(3) . ?
S2 C2 1.623(3) . ?
N2 C2 1.161(4) . ?
N3 C7 1.318(3) . ?
N3 C3 1.353(3) . ?
C3 C4 1.371(4) . ?
C3 H3 0.9500 . ?
N4 C8 1.331(3) . ?
N4 C12 1.350(3) . ?
C4 C5 1.388(4) . ?
C4 H4 0.9500 . ?
N5 C44 1.336(3) . ?
N5 C40 1.342(3) . ?
C5 C6 1.371(4) . ?
C5 H5 0.9500 . ?
N6 C45 1.327(3) . ?
N6 C49 1.351(3) . ?
C6 C7 1.396(4) . ?
C6 H6 0.9500 . ?
N7 C13 1.415(3) . ?
N7 C8 1.429(3) . ?
N7 C7 1.442(3) . ?
N8 C13 1.335(3) . ?
N8 C14 1.345(3) . ?
C8 C9 1.397(3) . ?
N9 C13 1.321(3) . ?
N9 C15 1.356(3) . ?
C9 C10 1.393(3) . ?
C9 H9 0.9500 . ?
N10 C15 1.341(3) . ?
N10 C14 1.349(3) . ?
C10 C11 1.378(4) . ?
C10 H10 0.9500 . ?
N11 C14 1.349(3) . ?
N11 C16 1.459(3) . ?
N11 C22 1.471(4) . ?
C11 C12 1.379(4) . ?
C11 H11 0.9500 . ?
N12 C15 1.348(3) . ?
N12 C34 1.463(3) . ?
N12 C28 1.466(3) . ?
C12 H12 0.9500 . ?
N13 C50 1.401(3) . ?
N13 C45 1.424(3) . ?
N13 C44 1.435(3) . ?
N14 C50 1.319(3) . ?
N14 C51 1.361(3) . ?
N15 C50 1.326(3) . ?
N15 C52 1.354(3) . ?
N16 C52 1.338(3) . ?
N16 C51 1.341(3) . ?
C16 C17 1.509(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
N17 C51 1.343(3) . ?
N17 C53 1.462(3) . ?
N17 C59 1.468(3) . ?
C17 C18 1.525(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
N18 C52 1.356(3) . ?
N18 C71 1.461(3) . ?
N18 C65 1.461(3) . ?
C18 C19 1.518(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.524(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.507(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.513(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.523(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.514(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.530(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.517(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.517(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.521(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.531(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.507(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.527(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.524(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.541(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.517(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.524(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.523(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.385(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.377(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(4) . ?
C43 H43 0.9500 . ?
C45 C46 1.402(4) . ?
C46 C47 1.384(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.371(4) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C53 C54 1.514(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.527(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.524(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.512(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.537(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.523(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.535(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.528(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.516(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.519(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.517(4) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.522(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.533(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.526(4) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.526(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.517(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.519(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.525(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.514(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.523(4) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?

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
N1 Co1 N2 97.28(9) . . ?
N1 Co1 N3 92.26(9) . . ?
N2 Co1 N3 89.68(9) . . ?
N1 Co1 N6 90.72(9) . . ?
N2 Co1 N6 90.10(9) . . ?
N3 Co1 N6 177.01(8) . . ?
N1 Co1 N5 87.93(8) . . ?
N2 Co1 N5 172.07(9) . . ?
N3 Co1 N5 96.10(8) . . ?
N6 Co1 N5 83.84(8) . . ?
N1 Co1 N4 172.17(9) . . ?
N2 Co1 N4 87.74(9) . . ?
N3 Co1 N4 81.72(8) . . ?
N6 Co1 N4 95.29(8) . . ?
N5 Co1 N4 87.73(8) . . ?
C1 N1 Co1 165.0(2) . . ?
N1 C1 S1 178.6(3) . . ?
C2 N2 Co1 153.9(2) . . ?
N2 C2 S2 178.7(3) . . ?
C7 N3 C3 118.0(2) . . ?
C7 N3 Co1 124.11(17) . . ?
C3 N3 Co1 117.45(19) . . ?
N3 C3 C4 123.2(3) . . ?
N3 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
C8 N4 C12 118.4(2) . . ?
C8 N4 Co1 125.46(16) . . ?
C12 N4 Co1 115.95(17) . . ?
C3 C4 C5 118.1(3) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C44 N5 C40 117.9(2) . . ?
C44 N5 Co1 121.96(16) . . ?
C40 N5 Co1 119.07(18) . . ?
C6 C5 C4 119.3(3) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C45 N6 C49 118.1(2) . . ?
C45 N6 Co1 123.24(18) . . ?
C49 N6 Co1 118.62(18) . . ?
C5 C6 C7 118.8(3) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C13 N7 C8 123.6(2) . . ?
C13 N7 C7 115.93(19) . . ?
C8 N7 C7 119.0(2) . . ?
N3 C7 C6 122.6(2) . . ?
N3 C7 N7 119.2(2) . . ?
C6 C7 N7 118.2(2) . . ?
C13 N8 C14 113.7(2) . . ?
N4 C8 C9 122.1(2) . . ?
N4 C8 N7 115.5(2) . . ?
C9 C8 N7 122.3(2) . . ?
C13 N9 C15 113.9(2) . . ?
C10 C9 C8 118.3(2) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
C15 N10 C14 114.1(2) . . ?
C11 C10 C9 119.8(2) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C14 N11 C16 121.3(2) . . ?
C14 N11 C22 120.9(2) . . ?
C16 N11 C22 117.6(2) . . ?
C12 C11 C10 118.0(2) . . ?
C12 C11 H11 121.0 . . ?
C10 C11 H11 121.0 . . ?
C15 N12 C34 120.8(2) . . ?
C15 N12 C28 121.6(2) . . ?
C34 N12 C28 117.4(2) . . ?
N4 C12 C11 123.1(2) . . ?
N4 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
C50 N13 C45 122.9(2) . . ?
C50 N13 C44 118.7(2) . . ?
C45 N13 C44 118.13(19) . . ?
N9 C13 N8 127.2(2) . . ?
N9 C13 N7 119.1(2) . . ?
N8 C13 N7 113.6(2) . . ?
C50 N14 C51 113.1(2) . . ?
N8 C14 N11 117.3(2) . . ?
N8 C14 N10 125.6(2) . . ?
N11 C14 N10 117.1(2) . . ?
C50 N15 C52 112.8(2) . . ?
N10 C15 N12 118.0(2) . . ?
N10 C15 N9 125.4(2) . . ?
N12 C15 N9 116.6(2) . . ?
C52 N16 C51 114.8(2) . . ?
N11 C16 C17 112.2(2) . . ?
N11 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
N11 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C51 N17 C53 120.9(2) . . ?
C51 N17 C59 119.7(2) . . ?
C53 N17 C59 119.1(2) . . ?
C16 C17 C18 113.0(3) . . ?
C16 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C52 N18 C71 119.7(2) . . ?
C52 N18 C65 121.7(2) . . ?
C71 N18 C65 117.6(2) . . ?
C19 C18 C17 115.1(3) . . ?
C19 C18 H18A 108.5 . . ?
C17 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
C17 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C18 C19 C20 114.2(3) . . ?
C18 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C21 C20 C19 113.5(3) . . ?
C21 C20 H20A 108.9 . . ?
C19 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N11 C22 C23 111.8(2) . . ?
N11 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
N11 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 C24 113.7(2) . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C25 C24 C23 112.6(3) . . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 C26 114.0(3) . . ?
C24 C25 H25A 108.8 . . ?
C26 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
C26 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C27 C26 C25 112.8(3) . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N12 C28 C29 113.5(2) . . ?
N12 C28 H28A 108.9 . . ?
C29 C28 H28A 108.9 . . ?
N12 C28 H28B 108.9 . . ?
C29 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 C30 113.4(2) . . ?
C28 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 C31 113.6(3) . . ?
C29 C30 H30A 108.8 . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30B 108.8 . . ?
C31 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C32 C31 C30 114.9(3) . . ?
C32 C31 H31A 108.5 . . ?
C30 C31 H31A 108.5 . . ?
C32 C31 H31B 108.5 . . ?
C30 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C31 C32 C33 111.7(3) . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
C33 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N12 C34 C35 113.7(2) . . ?
N12 C34 H34A 108.8 . . ?
C35 C34 H34A 108.8 . . ?
N12 C34 H34B 108.8 . . ?
C35 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C34 C35 C36 111.7(2) . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C37 C36 C35 114.9(2) . . ?
C37 C36 H36A 108.6 . . ?
C35 C36 H36A 108.6 . . ?
C37 C36 H36B 108.6 . . ?
C35 C36 H36B 108.6 . . ?
H36A C36 H36B 107.5 . . ?
C36 C37 C38 113.2(2) . . ?
C36 C37 H37A 108.9 . . ?
C38 C37 H37A 108.9 . . ?
C36 C37 H37B 108.9 . . ?
C38 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C39 C38 C37 113.2(3) . . ?
C39 C38 H38A 108.9 . . ?
C37 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
C37 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N5 C40 C41 122.5(3) . . ?
N5 C40 H40 118.7 . . ?
C41 C40 H40 118.7 . . ?
C42 C41 C40 119.0(2) . . ?
C42 C41 H41 120.5 . . ?
C40 C41 H41 120.5 . . ?
C41 C42 C43 119.1(3) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C42 C43 C44 118.2(3) . . ?
C42 C43 H43 120.9 . . ?
C44 C43 H43 120.9 . . ?
N5 C44 C43 123.1(2) . . ?
N5 C44 N13 117.0(2) . . ?
C43 C44 N13 119.8(2) . . ?
N6 C45 C46 122.6(2) . . ?
N6 C45 N13 116.6(2) . . ?
C46 C45 N13 120.7(2) . . ?
C47 C46 C45 118.4(3) . . ?
C47 C46 H46 120.8 . . ?
C45 C46 H46 120.8 . . ?
C46 C47 C48 119.0(3) . . ?
C46 C47 H47 120.5 . . ?
C48 C47 H47 120.5 . . ?
C49 C48 C47 118.9(3) . . ?
C49 C48 H48 120.6 . . ?
C47 C48 H48 120.6 . . ?
N6 C49 C48 122.9(3) . . ?
N6 C49 H49 118.5 . . ?
C48 C49 H49 118.5 . . ?
N14 C50 N15 128.5(2) . . ?
N14 C50 N13 115.5(2) . . ?
N15 C50 N13 115.9(2) . . ?
N16 C51 N17 117.9(2) . . ?
N16 C51 N14 124.8(2) . . ?
N17 C51 N14 117.3(2) . . ?
N16 C52 N15 125.5(2) . . ?
N16 C52 N18 118.3(2) . . ?
N15 C52 N18 116.2(2) . . ?
N17 C53 C54 114.7(2) . . ?
N17 C53 H53A 108.6 . . ?
C54 C53 H53A 108.6 . . ?
N17 C53 H53B 108.6 . . ?
C54 C53 H53B 108.6 . . ?
H53A C53 H53B 107.6 . . ?
C53 C54 C55 112.1(2) . . ?
C53 C54 H54A 109.2 . . ?
C55 C54 H54A 109.2 . . ?
C53 C54 H54B 109.2 . . ?
C55 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C56 C55 C54 116.5(2) . . ?
C56 C55 H55A 108.2 . . ?
C54 C55 H55A 108.2 . . ?
C56 C55 H55B 108.2 . . ?
C54 C55 H55B 108.2 . . ?
H55A C55 H55B 107.3 . . ?
C57 C56 C55 114.2(3) . . ?
C57 C56 H56A 108.7 . . ?
C55 C56 H56A 108.7 . . ?
C57 C56 H56B 108.7 . . ?
C55 C56 H56B 108.7 . . ?
H56A C56 H56B 107.6 . . ?
C56 C57 C58 112.6(3) . . ?
C56 C57 H57A 109.1 . . ?
C58 C57 H57A 109.1 . . ?
C56 C57 H57B 109.1 . . ?
C58 C57 H57B 109.1 . . ?
H57A C57 H57B 107.8 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N17 C59 C60 115.0(2) . . ?
N17 C59 H59A 108.5 . . ?
C60 C59 H59A 108.5 . . ?
N17 C59 H59B 108.5 . . ?
C60 C59 H59B 108.5 . . ?
H59A C59 H59B 107.5 . . ?
C59 C60 C61 110.0(2) . . ?
C59 C60 H60A 109.7 . . ?
C61 C60 H60A 109.7 . . ?
C59 C60 H60B 109.7 . . ?
C61 C60 H60B 109.7 . . ?
H60A C60 H60B 108.2 . . ?
C62 C61 C60 114.9(2) . . ?
C62 C61 H61A 108.5 . . ?
C60 C61 H61A 108.5 . . ?
C62 C61 H61B 108.5 . . ?
C60 C61 H61B 108.5 . . ?
H61A C61 H61B 107.5 . . ?
C63 C62 C61 114.5(2) . . ?
C63 C62 H62A 108.6 . . ?
C61 C62 H62A 108.6 . . ?
C63 C62 H62B 108.6 . . ?
C61 C62 H62B 108.6 . . ?
H62A C62 H62B 107.6 . . ?
C62 C63 C64 112.0(2) . . ?
C62 C63 H63A 109.2 . . ?
C64 C63 H63A 109.2 . . ?
C62 C63 H63B 109.2 . . ?
C64 C63 H63B 109.2 . . ?
H63A C63 H63B 107.9 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N18 C65 C66 113.6(2) . . ?
N18 C65 H65A 108.8 . . ?
C66 C65 H65A 108.8 . . ?
N18 C65 H65B 108.8 . . ?
C66 C65 H65B 108.8 . . ?
H65A C65 H65B 107.7 . . ?
C65 C66 C67 114.2(2) . . ?
C65 C66 H66A 108.7 . . ?
C67 C66 H66A 108.7 . . ?
C65 C66 H66B 108.7 . . ?
C67 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
C66 C67 C68 113.2(2) . . ?
C66 C67 H67A 108.9 . . ?
C68 C67 H67A 108.9 . . ?
C66 C67 H67B 108.9 . . ?
C68 C67 H67B 108.9 . . ?
H67A C67 H67B 107.8 . . ?
C69 C68 C67 114.1(3) . . ?
C69 C68 H68A 108.7 . . ?
C67 C68 H68A 108.7 . . ?
C69 C68 H68B 108.7 . . ?
C67 C68 H68B 108.7 . . ?
H68A C68 H68B 107.6 . . ?
C68 C69 C70 112.3(3) . . ?
C68 C69 H69A 109.1 . . ?
C70 C69 H69A 109.1 . . ?
C68 C69 H69B 109.1 . . ?
C70 C69 H69B 109.1 . . ?
H69A C69 H69B 107.9 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N18 C71 C72 113.2(2) . . ?
N18 C71 H71A 108.9 . . ?
C72 C71 H71A 108.9 . . ?
N18 C71 H71B 108.9 . . ?
C72 C71 H71B 108.9 . . ?
H71A C71 H71B 107.8 . . ?
C71 C72 C73 113.7(3) . . ?
C71 C72 H72A 108.8 . . ?
C73 C72 H72A 108.8 . . ?
C71 C72 H72B 108.8 . . ?
C73 C72 H72B 108.8 . . ?
H72A C72 H72B 107.7 . . ?
C72 C73 C74 114.2(2) . . ?
C72 C73 H73A 108.7 . . ?
C74 C73 H73A 108.7 . . ?
C72 C73 H73B 108.7 . . ?
C74 C73 H73B 108.7 . . ?
H73A C73 H73B 107.6 . . ?
C75 C74 C73 113.4(2) . . ?
C75 C74 H74A 108.9 . . ?
C73 C74 H74A 108.9 . . ?
C75 C74 H74B 108.9 . . ?
C73 C74 H74B 108.9 . . ?
H74A C74 H74B 107.7 . . ?
C74 C75 C76 112.0(3) . . ?
C74 C75 H75A 109.2 . . ?
C76 C75 H75A 109.2 . . ?
C74 C75 H75B 109.2 . . ?
C76 C75 H75B 109.2 . . ?
H75A C75 H75B 107.9 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.579
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.063
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_platon
_database_code_depnum_ccdc_archive 'CCDC 1050218'
_audit_update_record             
;
2015-03-22 deposited with the CCDC.
2015-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Co(DODT)2(NCS)2]'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H152 Co N18 S2'
_chemical_formula_weight         1633.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 '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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.933(3)
_cell_length_b                   24.420(5)
_cell_length_c                   28.254(6)
_cell_angle_alpha                112.77(3)
_cell_angle_beta                 101.58(3)
_cell_angle_gamma                96.26(3)
_cell_volume                     9716(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Plate
_exptl_crystal_colour            Pink
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3556
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
Unsurprisingly, the structure showed signs of significant disorder in the 
alkyl chains of the ligands, particularly (but not exclusively) for the 
Co2 complex. As a result, many of the atoms were refined isotropically, 
particularly towards the ends of the chains. Furthermore, atoms C17 to 
C23 were refined with a common isotropic atomic displacement parameter 
using the EADP instruction in SHELX-97, as were atoms C45 to C47. The 
isotropic atomic displacement parameters of C135 to C139 were fixed to 
0.25. The two atoms in the alkyl chain after C166 were refined over two 
equally occupied positions (C167 / C168, and C267 / C268) and all four 
positions were refined with a common isotropic atomic displacement 
parameter. The five atoms in the alkyl chain after C171 were refined over
 two equally occupied positions (C172 - C176, and C272 - C276) and the 
isotropic atomic displacement parameters of C173 to C176 were fixed to 
0.25. The atom in the alkyl chain after C183 was refined over two equally 
occupied positions (C184 and C284) and the isotropic atomic displacement 
parameters of both positions were fixed to 0.25. Hydrogen atoms were not 
assigned to a small number of atoms on the alkyl chains due to the disorder. 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Australian synchrotron'
_diffrn_radiation_monochromator  silicon
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'scans in phi'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            89372
_diffrn_reflns_av_R_equivalents  0.1163
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         0.81
_diffrn_reflns_theta_max         23.46
_reflns_number_total             25639
_reflns_number_gt                14771
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Blu-Ice (McPhillips et al, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'

_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           fullcycle
_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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         25639
_refine_ls_number_parameters     1776
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1828
_refine_ls_R_factor_gt           0.1304
_refine_ls_wR_factor_ref         0.3986
_refine_ls_wR_factor_gt          0.3565
_refine_ls_goodness_of_fit_ref   1.376
_refine_ls_restrained_S_all      1.376
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.11956(6) 0.48478(6) 0.36883(3) 0.070 Uani 1 1 d . . .
S1 S 0.33865(16) 0.36175(16) 0.34437(10) 0.110 Uani 1 1 d . . .
N1 N 0.2057(4) 0.4270(4) 0.3625(2) 0.081 Uani 1 1 d . . .
C1 C 0.2619(4) 0.4002(4) 0.3553(3) 0.078 Uani 1 1 d . . .
Co2 Co -0.65282(6) 0.47334(5) 0.10280(3) 0.066 Uani 1 1 d . . .
S2 S -0.17125(14) 0.36900(14) 0.31265(9) 0.100 Uani 1 1 d . . .
N2 N 0.0071(4) 0.4184(3) 0.3438(2) 0.079 Uani 1 1 d . . .
C2 C -0.0663(5) 0.3974(4) 0.3307(2) 0.072 Uani 1 1 d . . .
S3 S -0.37037(13) 0.59734(14) 0.20213(8) 0.099 Uani 1 1 d . . .
N3 N 0.1280(4) 0.4978(3) 0.4497(2) 0.070 Uani 1 1 d . . .
C3 C 0.1233(5) 0.4473(4) 0.4587(3) 0.076 Uani 1 1 d . . .
H3 H 0.1216 0.4095 0.4305 0.091 Uiso 1 1 calc R . .
S4 S -0.80098(14) 0.63133(12) 0.17986(8) 0.085 Uani 1 1 d . . .
N4 N 0.0393(3) 0.5521(3) 0.3878(2) 0.070 Uani 1 1 d . . .
C4 C 0.1210(4) 0.4492(5) 0.5081(3) 0.085 Uani 1 1 d . . .
H4 H 0.1171 0.4134 0.5141 0.101 Uiso 1 1 calc R . .
N5 N 0.2287(4) 0.5573(3) 0.3852(2) 0.068 Uani 1 1 d . . .
C5 C 0.1246(4) 0.5061(5) 0.5493(3) 0.083 Uani 1 1 d . . .
H5 H 0.1249 0.5093 0.5839 0.099 Uiso 1 1 calc R . .
N6 N 0.1095(3) 0.4705(3) 0.2879(2) 0.070 Uani 1 1 d . . .
C6 C 0.1276(4) 0.5566(5) 0.5393(3) 0.077 Uani 1 1 d . . .
H6 H 0.1280 0.5950 0.5661 0.093 Uiso 1 1 calc R . .
N7 N 0.1296(3) 0.6008(3) 0.4750(2) 0.069 Uani 1 1 d . . .
C7 C 0.1299(4) 0.5498(4) 0.4886(3) 0.068 Uani 1 1 d . . .
N8 N 0.2639(4) 0.6475(3) 0.5367(2) 0.074 Uani 1 1 d . . .
C8 C 0.0569(4) 0.5992(4) 0.4358(2) 0.070 Uani 1 1 d . . .
N9 N 0.1911(4) 0.6960(3) 0.4861(2) 0.070 Uani 1 1 d . . .
C9 C 0.0060(4) 0.6416(4) 0.4483(3) 0.075 Uani 1 1 d . . .
H9 H 0.0205 0.6740 0.4828 0.090 Uiso 1 1 calc R . .
N10 N 0.3347(4) 0.7442(4) 0.5451(2) 0.083 Uani 1 1 d . . .
C10 C -0.0675(5) 0.6364(4) 0.4094(3) 0.077 Uani 1 1 d . . .
H10 H -0.1029 0.6660 0.4166 0.092 Uiso 1 1 calc R . .
N11 N 0.4044(4) 0.6916(4) 0.5884(3) 0.090 Uani 1 1 d . . .
C11 C -0.0877(4) 0.5888(4) 0.3611(3) 0.073 Uani 1 1 d . . .
H11 H -0.1388 0.5832 0.3343 0.088 Uiso 1 1 calc R . .
N12 N 0.2552(4) 0.7928(4) 0.5012(2) 0.086 Uani 1 1 d . . .
C12 C -0.0330(4) 0.5490(4) 0.3518(3) 0.071 Uani 1 1 d . . .
H12 H -0.0468 0.5165 0.3174 0.085 Uiso 1 1 calc R . .
N13 N 0.1532(3) 0.5770(3) 0.3156(2) 0.066 Uani 1 1 d . . .
C13 C 0.1985(4) 0.6511(4) 0.5013(3) 0.069 Uani 1 1 d . . .
N14 N 0.1514(4) 0.6777(3) 0.3288(2) 0.070 Uani 1 1 d . . .
C14 C 0.3315(5) 0.6947(5) 0.5558(3) 0.080 Uani 1 1 d . . .
N15 N 0.0285(3) 0.5977(3) 0.2739(2) 0.066 Uani 1 1 d . . .
C15 C 0.2604(5) 0.7412(4) 0.5106(3) 0.078 Uani 1 1 d . . .
N16 N 0.0236(4) 0.6996(3) 0.2844(2) 0.069 Uani 1 1 d . . .
C16 C 0.4865(7) 0.7364(7) 0.6042(4) 0.136 Uani 1 1 d . . .
H16A H 0.5373 0.7180 0.6114 0.163 Uiso 1 1 calc R . .
H16B H 0.4904 0.7482 0.5748 0.163 Uiso 1 1 calc R . .
N17 N 0.1499(4) 0.7738(3) 0.3313(2) 0.072 Uani 1 1 d . . .
C17 C 0.4886(13) 0.7893(9) 0.6513(8) 0.211 Uiso 1 1 d . . .
H17A H 0.5045 0.7783 0.6817 0.254 Uiso 1 1 calc R . .
H17B H 0.4275 0.7951 0.6482 0.254 Uiso 1 1 calc R . .
N18 N -0.0983(3) 0.6230(3) 0.2392(2) 0.064 Uani 1 1 d . . .
C18 C 0.5513(13) 0.8582(10) 0.6699(8) 0.211 Uiso 1 1 d . . .
H18A H 0.5569 0.8681 0.6397 0.254 Uiso 1 1 calc R . .
H18B H 0.5344 0.8916 0.6973 0.254 Uiso 1 1 calc R . .
N19 N -0.5367(4) 0.5352(4) 0.1360(2) 0.078 Uani 1 1 d . . .
C19 C 0.6287(13) 0.8368(10) 0.6917(8) 0.211 Uiso 1 1 d . . .
H19A H 0.6817 0.8673 0.6994 0.254 Uiso 1 1 calc R . .
H19B H 0.6327 0.7987 0.6629 0.254 Uiso 1 1 calc R . .
N20 N -0.7344(4) 0.5334(3) 0.1195(2) 0.074 Uani 1 1 d . . .
C20 C 0.6340(13) 0.8236(10) 0.7472(8) 0.211 Uiso 1 1 d . . .
H20A H 0.6268 0.8602 0.7763 0.254 Uiso 1 1 calc R . .
H20B H 0.5857 0.7897 0.7395 0.254 Uiso 1 1 calc R . .
N21 N -0.6431(3) 0.4744(3) 0.1806(2) 0.063 Uani 1 1 d . . .
C21 C 0.7264(13) 0.8069(10) 0.7658(8) 0.211 Uiso 1 1 d . . .
H21A H 0.7488 0.7861 0.7347 0.254 Uiso 1 1 calc R . .
H21B H 0.7701 0.8442 0.7909 0.254 Uiso 1 1 calc R . .
N22 N -0.7602(3) 0.3985(3) 0.0794(2) 0.068 Uani 1 1 d . . .
C22 C 0.7092(13) 0.7639(10) 0.7939(8) 0.211 Uiso 1 1 d . . .
H22A H 0.6860 0.7846 0.8247 0.254 Uiso 1 1 calc R . .
H22B H 0.6658 0.7265 0.7687 0.254 Uiso 1 1 calc R . .
N23 N -0.5786(3) 0.4033(3) 0.0692(2) 0.068 Uani 1 1 d . . .
C23 C 0.7978(13) 0.7476(9) 0.8128(8) 0.211 Uiso 1 1 d . . .
H23A H 0.8007 0.7076 0.7870 0.317 Uiso 1 1 calc R . .
H23B H 0.8022 0.7469 0.8477 0.317 Uiso 1 1 calc R . .
H23C H 0.8463 0.7781 0.8157 0.317 Uiso 1 1 calc R . .
N24 N -0.6588(3) 0.4794(3) 0.0281(2) 0.066 Uani 1 1 d . . .
C24 C 0.4036(5) 0.6449(4) 0.6085(3) 0.083 Uani 1 1 d . . .
H24A H 0.3458 0.6366 0.6151 0.099 Uiso 1 1 calc R . .
H24B H 0.4484 0.6606 0.6430 0.099 Uiso 1 1 calc R . .
N25 N -0.6875(3) 0.3675(3) 0.14237(19) 0.066 Uani 1 1 d . . .
C25 C 0.4208(5) 0.5869(5) 0.5720(3) 0.089 Uani 1 1 d . . .
H25A H 0.4750 0.5954 0.5618 0.107 Uiso 1 1 calc R . .
H25B H 0.3719 0.5680 0.5392 0.107 Uiso 1 1 calc R . .
N26 N -0.5644(3) 0.3441(3) 0.1813(2) 0.065 Uani 1 1 d . . .
C26 C 0.4306(5) 0.5426(5) 0.5981(3) 0.091 Uani 1 1 d . . .
H26A H 0.3791 0.5383 0.6119 0.109 Uiso 1 1 calc R . .
H26B H 0.4829 0.5606 0.6289 0.109 Uiso 1 1 calc R . .
N27 N -0.6625(4) 0.2737(3) 0.0997(2) 0.077 Uani 1 1 d . . .
C27 C 0.4395(6) 0.4791(5) 0.5620(3) 0.101 Uani 1 1 d . . .
H27A H 0.4817 0.4830 0.5416 0.121 Uiso 1 1 calc R . .
H27B H 0.4634 0.4588 0.5844 0.121 Uiso 1 1 calc R . .
N28 N -0.5334(4) 0.2466(4) 0.1369(3) 0.082 Uani 1 1 d . . .
C28 C 0.3544(6) 0.4403(6) 0.5239(4) 0.124 Uani 1 1 d . . .
H28A H 0.3347 0.4575 0.4981 0.148 Uiso 1 1 calc R . .
H28B H 0.3097 0.4413 0.5439 0.148 Uiso 1 1 calc R . .
N29 N -0.4392(4) 0.3185(3) 0.2140(2) 0.072 Uani 1 1 d . . .
C29 C 0.3604(6) 0.3733(5) 0.4930(4) 0.110 Uani 1 1 d . . .
H29A H 0.3996 0.3715 0.4696 0.132 Uiso 1 1 calc R . .
H29B H 0.3859 0.3571 0.5185 0.132 Uiso 1 1 calc R . .
N30 N -0.6329(5) 0.1775(4) 0.0596(3) 0.094 Uani 1 1 d . . .
C30 C 0.2712(6) 0.3346(5) 0.4598(4) 0.102 Uani 1 1 d . . .
H30A H 0.2323 0.3366 0.4834 0.123 Uiso 1 1 calc R . .
H30B H 0.2458 0.3512 0.4346 0.123 Uiso 1 1 calc R . .
N31 N -0.6670(4) 0.3753(3) -0.0167(2) 0.066 Uani 1 1 d . . .
C31 C 0.2741(9) 0.2695(7) 0.4289(6) 0.156 Uani 1 1 d . . .
H31A H 0.2896 0.2648 0.3959 0.234 Uiso 1 1 calc R . .
H31B H 0.2166 0.2438 0.4204 0.234 Uiso 1 1 calc R . .
H31C H 0.3181 0.2573 0.4503 0.234 Uiso 1 1 calc R . .
N32 N -0.7324(4) 0.2741(3) -0.0659(2) 0.069 Uani 1 1 d . . .
C32 C 0.3257(5) 0.8471(5) 0.5286(3) 0.086 Uani 1 1 d . . .
H32A H 0.3528 0.8504 0.5646 0.103 Uiso 1 1 calc R . .
H32B H 0.3000 0.8833 0.5330 0.103 Uiso 1 1 calc R . .
N33 N -0.8778(4) 0.2501(4) -0.1213(2) 0.078 Uani 1 1 d . . .
C33 C 0.3972(5) 0.8476(5) 0.5000(3) 0.095 Uani 1 1 d . . .
H33A H 0.4223 0.8110 0.4951 0.113 Uiso 1 1 calc R . .
H33B H 0.3703 0.8450 0.4642 0.113 Uiso 1 1 calc R . .
N34 N -0.8020(4) 0.3519(3) -0.0746(2) 0.069 Uani 1 1 d . . .
C34 C 0.4682(5) 0.9013(5) 0.5279(3) 0.099 Uani 1 1 d . . .
H34A H 0.4958 0.9033 0.5633 0.119 Uiso 1 1 calc R . .
H34B H 0.4427 0.9379 0.5336 0.119 Uiso 1 1 calc R . .
N35 N -0.8031(5) 0.1750(4) -0.1199(2) 0.089 Uani 1 1 d . . .
C35 C 0.5391(5) 0.9035(6) 0.4993(4) 0.114 Uani 1 1 d . . .
H35A H 0.5106 0.8986 0.4630 0.137 Uiso 1 1 calc R . .
H35B H 0.5665 0.8680 0.4955 0.137 Uiso 1 1 calc R . .
N36 N -0.9440(4) 0.3277(3) -0.1241(2) 0.070 Uani 1 1 d . . .
C36 C 0.6134(6) 0.9615(6) 0.5257(4) 0.113 Uani 1 1 d . . .
H36A H 0.5866 0.9967 0.5274 0.135 Uiso 1 1 calc R . .
H36B H 0.6397 0.9679 0.5628 0.135 Uiso 1 1 calc R . .
C37 C 0.6833(7) 0.9612(7) 0.4995(5) 0.144 Uani 1 1 d . . .
H37A H 0.6575 0.9572 0.4631 0.172 Uiso 1 1 calc R . .
H37B H 0.7081 0.9248 0.4960 0.172 Uiso 1 1 calc R . .
C38 C 0.7557(8) 1.0153(6) 0.5267(5) 0.137 Uiso 1 1 d . . .
H38A H 0.7819 1.0192 0.5630 0.165 Uiso 1 1 calc R . .
H38B H 0.7311 1.0518 0.5303 0.165 Uiso 1 1 calc R . .
C39 C 0.8315(10) 1.0138(7) 0.4968(6) 0.167 Uiso 1 1 d . . .
H39A H 0.8698 0.9876 0.5040 0.250 Uiso 1 1 calc R . .
H39B H 0.8659 1.0550 0.5097 0.250 Uiso 1 1 calc R . .
H39C H 0.8052 0.9980 0.4584 0.250 Uiso 1 1 calc R . .
C40 C 0.1760(5) 0.7963(5) 0.4676(3) 0.083 Uani 1 1 d . . .
H40A H 0.1535 0.7569 0.4361 0.100 Uiso 1 1 calc R . .
H40B H 0.1906 0.8276 0.4547 0.100 Uiso 1 1 calc R . .
C41 C 0.1038(5) 0.8118(5) 0.4959(3) 0.089 Uani 1 1 d . . .
H41A H 0.0940 0.7834 0.5124 0.107 Uiso 1 1 calc R . .
H41B H 0.1236 0.8533 0.5247 0.107 Uiso 1 1 calc R . .
C42 C 0.0180(5) 0.8084(5) 0.4592(4) 0.102 Uani 1 1 d . . .
H42A H 0.0039 0.7697 0.4269 0.123 Uiso 1 1 calc R . .
H42B H 0.0252 0.8419 0.4479 0.123 Uiso 1 1 calc R . .
C43 C -0.0595(7) 0.8124(7) 0.4845(6) 0.140 Uani 1 1 d . . .
H43A H -0.1123 0.8078 0.4568 0.168 Uiso 1 1 calc R . .
H43B H -0.0684 0.7767 0.4928 0.168 Uiso 1 1 calc R . .
C44 C -0.0575(9) 0.8620(8) 0.5289(5) 0.165 Uani 1 1 d . . .
H44A H -0.0470 0.8988 0.5224 0.198 Uiso 1 1 calc R . .
H44B H -0.0083 0.8658 0.5585 0.198 Uiso 1 1 calc R . .
C45 C -0.1446(13) 0.8577(10) 0.5453(8) 0.215 Uiso 1 1 d . . .
H45A H -0.1588 0.8190 0.5485 0.258 Uiso 1 1 calc R . .
H45B H -0.1932 0.8591 0.5181 0.258 Uiso 1 1 calc R . .
C46 C -0.1317(13) 0.9145(10) 0.6019(8) 0.215 Uiso 1 1 d . . .
H46A H -0.1248 0.9531 0.5978 0.258 Uiso 1 1 calc R . .
H46B H -0.0789 0.9160 0.6281 0.258 Uiso 1 1 calc R . .
C47 C -0.2191(12) 0.9047(9) 0.6220(8) 0.215 Uiso 1 1 d . . .
H47A H -0.2696 0.8828 0.5910 0.322 Uiso 1 1 calc R . .
H47B H -0.2297 0.9442 0.6438 0.322 Uiso 1 1 calc R . .
H47C H -0.2103 0.8810 0.6431 0.322 Uiso 1 1 calc R . .
C48 C 0.3013(4) 0.5682(4) 0.4235(2) 0.073 Uani 1 1 d . . .
H48 H 0.3028 0.5425 0.4415 0.087 Uiso 1 1 calc R . .
C49 C 0.3735(4) 0.6130(4) 0.4389(3) 0.078 Uani 1 1 d . . .
H49 H 0.4227 0.6190 0.4670 0.094 Uiso 1 1 calc R . .
C50 C 0.3709(4) 0.6494(4) 0.4111(3) 0.077 Uani 1 1 d . . .
H50 H 0.4187 0.6818 0.4205 0.092 Uiso 1 1 calc R . .
C51 C 0.2987(4) 0.6382(4) 0.3698(3) 0.073 Uani 1 1 d . . .
H51 H 0.2972 0.6618 0.3498 0.087 Uiso 1 1 calc R . .
C52 C 0.2282(4) 0.5919(4) 0.3579(2) 0.067 Uani 1 1 d . . .
C53 C 0.1300(4) 0.5175(4) 0.2747(3) 0.071 Uani 1 1 d . . .
C54 C 0.1323(4) 0.5084(4) 0.2238(3) 0.071 Uani 1 1 d . . .
H54 H 0.1468 0.5417 0.2153 0.086 Uiso 1 1 calc R . .
C55 C 0.1125(4) 0.4485(4) 0.1849(3) 0.076 Uani 1 1 d . . .
H55 H 0.1128 0.4406 0.1493 0.092 Uiso 1 1 calc R . .
C56 C 0.0928(5) 0.4020(5) 0.1982(3) 0.080 Uani 1 1 d . . .
H56 H 0.0790 0.3614 0.1717 0.096 Uiso 1 1 calc R . .
C57 C 0.0928(5) 0.4132(4) 0.2507(3) 0.077 Uani 1 1 d . . .
H57 H 0.0808 0.3802 0.2599 0.092 Uiso 1 1 calc R . .
C58 C 0.1104(5) 0.6202(4) 0.3057(3) 0.070 Uani 1 1 d . . .
C59 C 0.1078(5) 0.7170(4) 0.3145(3) 0.070 Uani 1 1 d . . .
C60 C -0.0118(5) 0.6409(4) 0.2670(2) 0.066 Uani 1 1 d . . .
C61 C 0.2439(5) 0.7891(5) 0.3565(3) 0.081 Uani 1 1 d . . .
H61A H 0.2566 0.7691 0.3809 0.097 Uiso 1 1 calc R . .
H61B H 0.2626 0.8336 0.3778 0.097 Uiso 1 1 calc R . .
C62 C 0.2961(5) 0.7684(5) 0.3140(3) 0.089 Uani 1 1 d . B .
H62A H 0.2739 0.7245 0.2911 0.107 Uiso 1 1 calc R . .
H62B H 0.2858 0.7904 0.2911 0.107 Uiso 1 1 calc R . .
C63 C 0.3948(5) 0.7797(5) 0.3386(3) 0.104 Uani 1 1 d . . .
H63A H 0.4052 0.7709 0.3705 0.125 Uiso 1 1 calc R A 1
H63B H 0.4216 0.8228 0.3498 0.125 Uiso 1 1 calc R A 1
C64 C 0.4383(6) 0.7372(5) 0.2962(4) 0.096 Uiso 1 1 d . B 1
H64A H 0.5019 0.7449 0.3125 0.115 Uiso 1 1 calc R B 1
H64B H 0.4135 0.6943 0.2871 0.115 Uiso 1 1 calc R B 1
C65 C 0.4256(6) 0.7460(4) 0.2483(3) 0.087 Uiso 1 1 d . . .
H65A H 0.4461 0.7896 0.2578 0.105 Uiso 1 1 calc R B 1
H65B H 0.3620 0.7354 0.2308 0.105 Uiso 1 1 calc R B 1
C66 C 0.4715(7) 0.7098(5) 0.2087(4) 0.107 Uiso 1 1 d . B .
H66A H 0.5355 0.7241 0.2243 0.128 Uiso 1 1 calc R . .
H66B H 0.4569 0.6666 0.2023 0.128 Uiso 1 1 calc R . .
C67 C 0.4484(9) 0.7139(7) 0.1573(5) 0.150 Uiso 1 1 d . . .
H67A H 0.4518 0.7572 0.1644 0.180 Uiso 1 1 calc R B .
H67B H 0.3868 0.6926 0.1389 0.180 Uiso 1 1 calc R . .
C68 C 0.5027(8) 0.6890(6) 0.1208(5) 0.138 Uiso 1 1 d . B .
H68A H 0.5639 0.6981 0.1413 0.207 Uiso 1 1 calc R . .
H68B H 0.4983 0.7072 0.0953 0.207 Uiso 1 1 calc R . .
H68C H 0.4821 0.6449 0.1016 0.207 Uiso 1 1 calc R . .
C69 C 0.1129(5) 0.8133(4) 0.3107(3) 0.082 Uani 1 1 d . . .
H69A H 0.0777 0.7888 0.2735 0.099 Uiso 1 1 calc R . .
H69B H 0.1611 0.8421 0.3100 0.099 Uiso 1 1 calc R . .
C70 C 0.0547(5) 0.8497(4) 0.3427(3) 0.078 Uani 1 1 d . . .
H70A H 0.0077 0.8214 0.3448 0.093 Uiso 1 1 calc R . .
H70B H 0.0902 0.8763 0.3794 0.093 Uiso 1 1 calc R . .
C71 C 0.0143(6) 0.8882(5) 0.3165(3) 0.087 Uani 1 1 d . . .
H71A H 0.0620 0.9151 0.3135 0.104 Uiso 1 1 calc R . .
H71B H -0.0213 0.8609 0.2800 0.104 Uiso 1 1 calc R . .
C72 C -0.0431(6) 0.9269(5) 0.3458(3) 0.087 Uani 1 1 d . . .
H72A H -0.0882 0.9004 0.3513 0.105 Uiso 1 1 calc R . .
H72B H -0.0066 0.9564 0.3813 0.105 Uiso 1 1 calc R . .
C73 C -0.0874(7) 0.9606(5) 0.3178(4) 0.104 Uani 1 1 d . . .
H73A H -0.1256 0.9308 0.2828 0.125 Uiso 1 1 calc R . .
H73B H -0.0423 0.9856 0.3110 0.125 Uiso 1 1 calc R . .
C74 C -0.1430(7) 1.0019(5) 0.3476(4) 0.102 Uani 1 1 d . . .
H74A H -0.1842 0.9779 0.3578 0.122 Uiso 1 1 calc R . .
H74B H -0.1041 1.0347 0.3807 0.122 Uiso 1 1 calc R . .
C75 C -0.1945(8) 1.0300(6) 0.3152(5) 0.127 Uiso 1 1 d . . .
H75A H -0.2324 0.9973 0.2817 0.153 Uiso 1 1 calc R . .
H75B H -0.1534 1.0551 0.3060 0.153 Uiso 1 1 calc R . .
C76 C -0.2524(8) 1.0702(6) 0.3460(5) 0.140 Uiso 1 1 d . . .
H76A H -0.2884 1.0468 0.3589 0.210 Uiso 1 1 calc R . .
H76B H -0.2904 1.0831 0.3222 0.210 Uiso 1 1 calc R . .
H76C H -0.2147 1.1061 0.3764 0.210 Uiso 1 1 calc R . .
C77 C -0.1448(5) 0.6663(4) 0.2284(3) 0.069 Uani 1 1 d . . .
H77A H -0.1955 0.6440 0.1969 0.083 Uiso 1 1 calc R . .
H77B H -0.1055 0.6929 0.2195 0.083 Uiso 1 1 calc R . .
C78 C -0.1778(5) 0.7060(4) 0.2751(3) 0.075 Uani 1 1 d . . .
H78A H -0.1278 0.7282 0.3070 0.091 Uiso 1 1 calc R . .
H78B H -0.2189 0.6799 0.2836 0.091 Uiso 1 1 calc R . .
C79 C -0.2245(5) 0.7516(4) 0.2606(3) 0.082 Uani 1 1 d . . .
H79A H -0.1823 0.7786 0.2537 0.099 Uiso 1 1 calc R . .
H79B H -0.2720 0.7291 0.2273 0.099 Uiso 1 1 calc R . .
C80 C -0.2633(5) 0.7903(5) 0.3044(3) 0.087 Uani 1 1 d . . .
H80A H -0.3060 0.7634 0.3111 0.105 Uiso 1 1 calc R . .
H80B H -0.2160 0.8128 0.3377 0.105 Uiso 1 1 calc R . .
C81 C -0.3085(6) 0.8349(5) 0.2894(3) 0.095 Uani 1 1 d . . .
H81A H -0.3559 0.8119 0.2562 0.114 Uiso 1 1 calc R . .
H81B H -0.2657 0.8608 0.2819 0.114 Uiso 1 1 calc R . .
C82 C -0.3480(7) 0.8761(6) 0.3324(4) 0.115 Uani 1 1 d . . .
H82A H -0.3885 0.8502 0.3413 0.138 Uiso 1 1 calc R . .
H82B H -0.3001 0.9007 0.3650 0.138 Uiso 1 1 calc R . .
C83 C -0.3966(7) 0.9180(6) 0.3161(4) 0.123 Uani 1 1 d . . .
H83A H -0.4473 0.8937 0.2852 0.147 Uiso 1 1 calc R . .
H83B H -0.3575 0.9423 0.3050 0.147 Uiso 1 1 calc R . .
C84 C -0.4300(9) 0.9621(7) 0.3624(6) 0.164 Uani 1 1 d . . .
H84A H -0.4592 0.9388 0.3781 0.247 Uiso 1 1 calc R . .
H84B H -0.4714 0.9824 0.3482 0.247 Uiso 1 1 calc R . .
H84C H -0.3801 0.9926 0.3897 0.247 Uiso 1 1 calc R . .
C85 C -0.1475(4) 0.5620(4) 0.2246(2) 0.068 Uani 1 1 d . . .
H85A H -0.2026 0.5655 0.2355 0.082 Uiso 1 1 calc R . .
H85B H -0.1127 0.5430 0.2448 0.082 Uiso 1 1 calc R . .
C86 C -0.1693(5) 0.5208(4) 0.1661(2) 0.074 Uani 1 1 d . . .
H86A H -0.1145 0.5181 0.1548 0.089 Uiso 1 1 calc R . .
H86B H -0.2060 0.5388 0.1458 0.089 Uiso 1 1 calc R . .
C87 C -0.2177(5) 0.4570(4) 0.1524(3) 0.074 Uani 1 1 d . . .
H87A H -0.2684 0.4602 0.1679 0.088 Uiso 1 1 calc R . .
H87B H -0.2408 0.4354 0.1132 0.088 Uiso 1 1 calc R . .
C88 C -0.1629(5) 0.4196(4) 0.1717(3) 0.077 Uani 1 1 d . . .
H88A H -0.1522 0.4355 0.2108 0.093 Uiso 1 1 calc R . .
H88B H -0.1053 0.4250 0.1640 0.093 Uiso 1 1 calc R . .
C89 C -0.2021(5) 0.3522(4) 0.1475(3) 0.080 Uani 1 1 d . . .
H89A H -0.2559 0.3464 0.1590 0.096 Uiso 1 1 calc R . .
H89B H -0.2195 0.3372 0.1083 0.096 Uiso 1 1 calc R . .
C90 C -0.1435(6) 0.3147(5) 0.1617(4) 0.097 Uani 1 1 d . . .
H90A H -0.0892 0.3218 0.1511 0.116 Uiso 1 1 calc R . .
H90B H -0.1271 0.3296 0.2009 0.116 Uiso 1 1 calc R . .
C91 C -0.1774(8) 0.2496(6) 0.1387(5) 0.124 Uani 1 1 d . . .
H91A H -0.1945 0.2341 0.0994 0.148 Uiso 1 1 calc R . .
H91B H -0.2308 0.2418 0.1499 0.148 Uiso 1 1 calc R . .
C92 C -0.1136(12) 0.2156(9) 0.1543(7) 0.205 Uiso 1 1 d . . .
H92A H -0.0552 0.2322 0.1537 0.307 Uiso 1 1 calc R . .
H92B H -0.1311 0.1726 0.1292 0.307 Uiso 1 1 calc R . .
H92C H -0.1123 0.2194 0.1903 0.307 Uiso 1 1 calc R . .
C93 C -0.4662(4) 0.5621(4) 0.1642(3) 0.071 Uani 1 1 d . . .
C94 C -0.7631(4) 0.5731(4) 0.1447(2) 0.067 Uani 1 1 d . . .
C95 C -0.6217(4) 0.5285(4) 0.2240(3) 0.075 Uani 1 1 d . . .
H95 H -0.6066 0.5645 0.2194 0.090 Uiso 1 1 calc R . .
C96 C -0.6210(4) 0.5334(4) 0.2741(2) 0.076 Uani 1 1 d . . .
H96 H -0.6046 0.5721 0.3036 0.091 Uiso 1 1 calc R . .
C97 C -0.6444(4) 0.4818(4) 0.2812(3) 0.077 Uani 1 1 d . . .
H97 H -0.6444 0.4847 0.3157 0.092 Uiso 1 1 calc R . .
C98 C -0.6676(4) 0.4260(5) 0.2384(2) 0.079 Uani 1 1 d . . .
H98 H -0.6850 0.3899 0.2424 0.095 Uiso 1 1 calc R . .
C99 C -0.6647(4) 0.4246(4) 0.1880(3) 0.072 Uani 1 1 d . . .
C100 C -0.7604(4) 0.3575(4) 0.1003(3) 0.070 Uani 1 1 d . . .
C101 C -0.8287(5) 0.3099(5) 0.0826(3) 0.083 Uani 1 1 d . . .
H101 H -0.8278 0.2825 0.0991 0.100 Uiso 1 1 calc R . .
C102 C -0.8992(5) 0.3005(5) 0.0412(3) 0.087 Uani 1 1 d . . .
H102 H -0.9459 0.2663 0.0280 0.104 Uiso 1 1 calc R . .
C103 C -0.9004(4) 0.3426(4) 0.0192(3) 0.076 Uani 1 1 d . . .
H103 H -0.9480 0.3380 -0.0093 0.091 Uiso 1 1 calc R . .
C104 C -0.8317(4) 0.3903(4) 0.0396(2) 0.068 Uani 1 1 d . . .
H104 H -0.8334 0.4197 0.0254 0.081 Uiso 1 1 calc R . .
C105 C -0.6354(5) 0.3252(4) 0.1411(3) 0.073 Uani 1 1 d . . .
C106 C -0.5152(5) 0.3021(4) 0.1764(3) 0.069 Uani 1 1 d . . .
C107 C -0.6090(5) 0.2333(5) 0.0986(3) 0.083 Uani 1 1 d . . .
C108 C -0.3776(5) 0.2771(4) 0.2109(3) 0.081 Uani 1 1 d . . .
H10A H -0.3887 0.2474 0.1734 0.098 Uiso 1 1 calc R . .
H10B H -0.3170 0.3009 0.2222 0.098 Uiso 1 1 calc R . .
C109 C -0.3851(7) 0.2442(6) 0.2444(4) 0.113 Uani 1 1 d . . .
H10C H -0.4455 0.2204 0.2337 0.136 Uiso 1 1 calc R . .
H10D H -0.3717 0.2732 0.2822 0.136 Uiso 1 1 calc R . .
C110 C -0.3145(8) 0.1980(6) 0.2365(5) 0.122 Uiso 1 1 d . . .
H11A H -0.3369 0.1641 0.2007 0.147 Uiso 1 1 calc R . .
H11B H -0.2583 0.2206 0.2374 0.147 Uiso 1 1 calc R . .
C111 C -0.2973(10) 0.1732(7) 0.2745(6) 0.164 Uiso 1 1 d . . .
H11C H -0.2644 0.1408 0.2614 0.197 Uiso 1 1 calc R . .
H11D H -0.3542 0.1537 0.2757 0.197 Uiso 1 1 calc R . .
C112 C -0.2481(8) 0.2154(7) 0.3296(5) 0.138 Uiso 1 1 d . . .
H11E H -0.2632 0.1994 0.3548 0.166 Uiso 1 1 calc R . .
H11F H -0.2643 0.2555 0.3386 0.166 Uiso 1 1 calc R . .
C113 C -0.1478(6) 0.2223(5) 0.3347(4) 0.104 Uiso 1 1 d . . .
H11G H -0.1318 0.1820 0.3242 0.125 Uiso 1 1 calc R . .
H11H H -0.1320 0.2402 0.3109 0.125 Uiso 1 1 calc R . .
C114 C -0.0985(7) 0.2634(5) 0.3925(4) 0.113 Uiso 1 1 d . . .
H11I H -0.1152 0.2454 0.4160 0.136 Uiso 1 1 calc R . .
H11J H -0.1151 0.3035 0.4027 0.136 Uiso 1 1 calc R . .
C115 C 0.0004(8) 0.2715(7) 0.3996(6) 0.149 Uiso 1 1 d . . .
H11K H 0.0137 0.2343 0.3752 0.223 Uiso 1 1 calc R . .
H11L H 0.0298 0.2798 0.4364 0.223 Uiso 1 1 calc R . .
H11M H 0.0212 0.3056 0.3918 0.223 Uiso 1 1 calc R . .
C116 C -0.4106(4) 0.3791(4) 0.2577(3) 0.075 Uani 1 1 d D . .
H11N H -0.3748 0.3765 0.2894 0.091 Uiso 1 1 calc R . .
H11O H -0.4626 0.3948 0.2669 0.091 Uiso 1 1 calc R . .
C117 C -0.3564(5) 0.4238(4) 0.2432(3) 0.083 Uani 1 1 d D . .
H11P H -0.3086 0.4053 0.2300 0.100 Uiso 1 1 calc R . .
H11Q H -0.3946 0.4290 0.2136 0.100 Uiso 1 1 calc R . .
C118 C -0.3173(4) 0.4848(4) 0.2874(2) 0.070 Uani 1 1 d D . .
H11R H -0.2720 0.5052 0.2768 0.084 Uiso 1 1 calc R . .
H11S H -0.2872 0.4791 0.3188 0.084 Uiso 1 1 calc R . .
C119 C -0.3794(4) 0.5271(4) 0.3041(3) 0.076 Uani 1 1 d D . .
H11T H -0.4186 0.5108 0.3208 0.091 Uiso 1 1 calc R . .
H11U H -0.4163 0.5287 0.2722 0.091 Uiso 1 1 calc R . .
C120 C -0.3296(4) 0.5925(4) 0.3441(3) 0.078 Uani 1 1 d D . .
H12A H -0.2931 0.5904 0.3759 0.094 Uiso 1 1 calc R . .
H12B H -0.2895 0.6079 0.3273 0.094 Uiso 1 1 calc R . .
C121 C -0.3867(5) 0.6375(4) 0.3621(3) 0.086 Uani 1 1 d D . .
H12C H -0.4262 0.6234 0.3799 0.103 Uiso 1 1 calc R . .
H12D H -0.4233 0.6406 0.3308 0.103 Uiso 1 1 calc R . .
C122 C -0.3293(5) 0.7002(5) 0.4010(4) 0.101 Uani 1 1 d D . .
H12E H -0.2942 0.7154 0.3817 0.121 Uiso 1 1 calc R . .
H12F H -0.2881 0.6954 0.4297 0.121 Uiso 1 1 calc R . .
C123 C -0.3822(6) 0.7478(5) 0.4262(4) 0.111 Uani 1 1 d D . .
H12G H -0.4254 0.7512 0.3980 0.167 Uiso 1 1 calc R . .
H12H H -0.3423 0.7872 0.4481 0.167 Uiso 1 1 calc R . .
H12I H -0.4123 0.7352 0.4485 0.167 Uiso 1 1 calc R . .
C124 C -0.5783(8) 0.1344(6) 0.0559(4) 0.121 Uani 1 1 d . . .
H12J H -0.6149 0.0930 0.0355 0.145 Uiso 1 1 calc R . .
H12K H -0.5511 0.1385 0.0922 0.145 Uiso 1 1 calc R . .
C125 C -0.5049(9) 0.1420(7) 0.0288(6) 0.150 Uiso 1 1 d . . .
H12L H -0.5324 0.1380 -0.0074 0.179 Uiso 1 1 calc R . .
H12M H -0.4685 0.1835 0.0493 0.179 Uiso 1 1 calc R . .
C126 C -0.4474(11) 0.0977(8) 0.0245(7) 0.179 Uiso 1 1 d . . .
H12N H -0.4852 0.0566 0.0047 0.215 Uiso 1 1 calc R . .
H12O H -0.4094 0.1025 0.0020 0.215 Uiso 1 1 calc R . .
C127 C -0.3931(10) 0.0989(7) 0.0707(6) 0.155 Uiso 1 1 d . . .
H12P H -0.4317 0.0885 0.0907 0.186 Uiso 1 1 calc R . .
H12Q H -0.3616 0.1415 0.0928 0.186 Uiso 1 1 calc R . .
C128 C -0.3222(10) 0.0578(7) 0.0672(6) 0.157 Uiso 1 1 d . . .
H12R H -0.3505 0.0151 0.0429 0.189 Uiso 1 1 calc R . .
H12S H -0.2768 0.0713 0.0524 0.189 Uiso 1 1 calc R . .
C129 C -0.2821(11) 0.0617(8) 0.1191(6) 0.171 Uiso 1 1 d . . .
H12T H -0.3280 0.0475 0.1331 0.205 Uiso 1 1 calc R . .
H12U H -0.2564 0.1049 0.1434 0.205 Uiso 1 1 calc R . .
C130 C -0.2105(9) 0.0249(7) 0.1200(6) 0.153 Uiso 1 1 d . . .
H13A H -0.1626 0.0386 0.1071 0.184 Uiso 1 1 calc R . .
H13B H -0.2345 -0.0189 0.0977 0.184 Uiso 1 1 calc R . .
C131 C -0.1767(15) 0.0378(11) 0.1809(9) 0.256 Uiso 1 1 d . . .
H13C H -0.1527 0.0812 0.2021 0.385 Uiso 1 1 calc R . .
H13D H -0.1309 0.0149 0.1850 0.385 Uiso 1 1 calc R . .
H13E H -0.2256 0.0250 0.1931 0.385 Uiso 1 1 calc R . .
C132 C -0.7172(7) 0.1613(6) 0.0212(4) 0.116 Uiso 1 1 d D . .
H13F H -0.7160 0.1282 -0.0126 0.139 Uiso 1 1 calc R . .
H13G H -0.7283 0.1968 0.0140 0.139 Uiso 1 1 calc R . .
C133 C -0.7922(8) 0.1405(7) 0.0414(6) 0.152 Uiso 1 1 d D . .
H13H H -0.7795 0.1059 0.0497 0.182 Uiso 1 1 calc R . .
H13I H -0.7933 0.1740 0.0750 0.182 Uiso 1 1 calc R . .
C134 C -0.8802(11) 0.1219(10) 0.0035(8) 0.224 Uiso 1 1 d D . .
H13J H -0.8823 0.0846 -0.0282 0.269 Uiso 1 1 calc R . .
H13K H -0.8904 0.1542 -0.0086 0.269 Uiso 1 1 calc R . .
C135 C -0.9538(12) 0.1098(11) 0.0289(9) 0.250 Uiso 1 1 d D . .
H13L H -0.9440 0.1429 0.0647 0.300 Uiso 1 1 calc R . .
H13M H -0.9533 0.0712 0.0326 0.300 Uiso 1 1 calc R . .
C136 C -1.0477(12) 0.1061(11) -0.0086(9) 0.250 Uiso 1 1 d D . .
H13N H -1.0652 0.1459 0.0028 0.300 Uiso 1 1 calc R . .
H13O H -1.0472 0.0913 -0.0465 0.300 Uiso 1 1 calc R . .
C137 C -1.1064(13) 0.0606(10) 0.0009(9) 0.250 Uiso 1 1 d D . .
H13P H -1.1149 0.0788 0.0372 0.300 Uiso 1 1 calc R . .
H13Q H -1.0809 0.0243 -0.0031 0.300 Uiso 1 1 calc R . .
C138 C -1.1944(14) 0.0434(10) -0.0418(9) 0.250 Uiso 1 1 d D . .
H13R H -1.1876 0.0180 -0.0773 0.300 Uiso 1 1 calc R . .
H13S H -1.2398 0.0197 -0.0339 0.300 Uiso 1 1 calc R . .
C139 C -1.2229(14) 0.1016(11) -0.0419(9) 0.250 Uiso 1 1 d D . .
H13T H -1.2739 0.1071 -0.0275 0.375 Uiso 1 1 calc R . .
H13U H -1.2381 0.0982 -0.0785 0.375 Uiso 1 1 calc R . .
H13V H -1.1747 0.1366 -0.0199 0.375 Uiso 1 1 calc R . .
C140 C -0.5108(4) 0.3987(4) 0.1031(3) 0.069 Uani 1 1 d . . .
H140 H -0.4936 0.4279 0.1391 0.083 Uiso 1 1 calc R . .
C141 C -0.4646(5) 0.3524(5) 0.0872(3) 0.085 Uani 1 1 d . . .
H141 H -0.4170 0.3498 0.1120 0.102 Uiso 1 1 calc R . .
C142 C -0.4890(5) 0.3109(5) 0.0353(3) 0.082 Uani 1 1 d . . .
H142 H -0.4600 0.2781 0.0236 0.098 Uiso 1 1 calc R . .
C143 C -0.5565(5) 0.3177(4) 0.0004(3) 0.076 Uani 1 1 d . . .
H143 H -0.5738 0.2901 -0.0361 0.092 Uiso 1 1 calc R . .
C144 C -0.5987(4) 0.3646(4) 0.0187(2) 0.066 Uani 1 1 d . . .
C145 C -0.6555(4) 0.4330(4) -0.0156(2) 0.067 Uani 1 1 d . . .
C146 C -0.6393(4) 0.4422(4) -0.0599(3) 0.070 Uani 1 1 d . . .
H146 H -0.6390 0.4086 -0.0914 0.084 Uiso 1 1 calc R . .
C147 C -0.6241(4) 0.4997(4) -0.0568(3) 0.072 Uani 1 1 d . . .
H147 H -0.6127 0.5059 -0.0862 0.086 Uiso 1 1 calc R . .
C148 C -0.6251(4) 0.5498(4) -0.0106(3) 0.073 Uani 1 1 d . . .
H148 H -0.6134 0.5904 -0.0069 0.088 Uiso 1 1 calc R . .
C149 C -0.6452(4) 0.5344(4) 0.0299(2) 0.071 Uani 1 1 d . . .
H149 H -0.6492 0.5667 0.0612 0.085 Uiso 1 1 calc R . .
C150 C -0.7362(4) 0.3301(4) -0.0547(2) 0.063 Uani 1 1 d . . .
C151 C -0.8716(5) 0.3099(4) -0.1061(2) 0.065 Uani 1 1 d . . .
C152 C -0.8038(5) 0.2360(4) -0.1018(3) 0.077 Uani 1 1 d . . .
C153 C -0.9422(5) 0.3888(4) -0.1153(3) 0.078 Uani 1 1 d . . .
H15A H -0.9709 0.3895 -0.1495 0.093 Uiso 1 1 calc R . .
H15B H -0.8803 0.4097 -0.1051 0.093 Uiso 1 1 calc R . .
C154 C -0.9862(5) 0.4263(4) -0.0726(2) 0.072 Uani 1 1 d . . .
H15C H -1.0483 0.4059 -0.0826 0.086 Uiso 1 1 calc R . .
H15D H -0.9574 0.4264 -0.0381 0.086 Uiso 1 1 calc R . .
C155 C -0.9824(4) 0.4897(4) -0.0656(3) 0.071 Uani 1 1 d . . .
H15E H -1.0257 0.5061 -0.0462 0.085 Uiso 1 1 calc R . .
H15F H -1.0001 0.4898 -0.1012 0.085 Uiso 1 1 calc R . .
C156 C -0.8933(4) 0.5318(4) -0.0358(3) 0.078 Uani 1 1 d . . .
H15G H -0.8758 0.5322 0.0001 0.093 Uiso 1 1 calc R . .
H15H H -0.8497 0.5153 -0.0549 0.093 Uiso 1 1 calc R . .
C157 C -0.8905(5) 0.5966(4) -0.0296(3) 0.082 Uani 1 1 d . . .
H15I H -0.9089 0.5957 -0.0655 0.098 Uiso 1 1 calc R . .
H15J H -0.9344 0.6127 -0.0105 0.098 Uiso 1 1 calc R . .
C158 C -0.8050(6) 0.6402(5) -0.0010(3) 0.104 Uani 1 1 d . . .
H15K H -0.7609 0.6248 -0.0201 0.124 Uiso 1 1 calc R . .
H15L H -0.7861 0.6415 0.0351 0.124 Uiso 1 1 calc R . .
C159 C -0.8065(7) 0.7049(5) 0.0043(4) 0.112 Uani 1 1 d . . .
H15M H -0.8327 0.7030 -0.0313 0.135 Uiso 1 1 calc R . .
H15N H -0.8449 0.7222 0.0274 0.135 Uiso 1 1 calc R . .
C160 C -0.7175(8) 0.7473(6) 0.0272(5) 0.135 Uiso 1 1 d . . .
H16C H -0.6869 0.7446 0.0597 0.202 Uiso 1 1 calc R . .
H16D H -0.7249 0.7891 0.0356 0.202 Uiso 1 1 calc R . .
H16E H -0.6830 0.7357 0.0011 0.202 Uiso 1 1 calc R . .
C161 C -1.0252(5) 0.2826(5) -0.1587(3) 0.089 Uani 1 1 d . . .
H16F H -1.0098 0.2465 -0.1841 0.107 Uiso 1 1 calc R . .
H16G H -1.0612 0.3003 -0.1796 0.107 Uiso 1 1 calc R . .
C162 C -1.0776(6) 0.2634(5) -0.1275(4) 0.103 Uani 1 1 d . . .
H16H H -1.0982 0.2979 -0.1037 0.124 Uiso 1 1 calc R . .
H16I H -1.0433 0.2456 -0.1060 0.124 Uiso 1 1 calc R . .
C163 C -1.1557(10) 0.2148(7) -0.1720(6) 0.162 Uiso 1 1 d . . .
H16J H -1.1824 0.2325 -0.1961 0.195 Uiso 1 1 calc R . .
H16K H -1.1329 0.1799 -0.1933 0.195 Uiso 1 1 calc R . .
C164 C -1.2158(13) 0.1955(10) -0.1542(8) 0.216 Uiso 1 1 d . . .
H16L H -1.2360 0.2313 -0.1320 0.259 Uiso 1 1 calc R . .
H16M H -1.1878 0.1781 -0.1303 0.259 Uiso 1 1 calc R . .
C165 C -1.3016(11) 0.1460(8) -0.1956(7) 0.168 Uiso 1 1 d . . .
H16N H -1.3456 0.1424 -0.1762 0.201 Uiso 1 1 calc R . .
H16O H -1.3272 0.1605 -0.2224 0.201 Uiso 1 1 calc R . .
C166 C -1.2849(14) 0.0912(11) -0.2207(9) 0.204 Uiso 1 1 d . . .
C167 C -1.377(3) 0.046(2) -0.263(2) 0.252 Uiso 0.50 1 d P . .
H16P H -1.4209 0.0388 -0.2447 0.303 Uiso 0.50 1 calc PR . .
H16Q H -1.4028 0.0625 -0.2886 0.303 Uiso 0.50 1 calc PR . .
C267 C -1.247(3) 0.080(2) -0.2583(19) 0.252 Uiso 0.50 1 d P . .
H1 H -1.2059 0.0536 -0.2545 0.303 Uiso 0.50 1 calc PR . .
H2 H -1.2128 0.1186 -0.2539 0.303 Uiso 0.50 1 calc PR . .
C168 C -1.356(3) 0.009(2) -0.2810(19) 0.252 Uiso 0.50 1 d P . .
H13 H -1.3414 0.0098 -0.3129 0.378 Uiso 0.50 1 calc PR . .
H14 H -1.4026 -0.0263 -0.2914 0.378 Uiso 0.50 1 calc PR . .
H16T H -1.3045 0.0076 -0.2568 0.378 Uiso 0.50 1 calc PR . .
C268 C -1.315(3) 0.046(2) -0.3213(19) 0.252 Uiso 0.50 1 d P . .
H26C H -1.3159 0.0020 -0.3362 0.378 Uiso 0.50 1 calc PR . .
H26D H -1.2946 0.0633 -0.3437 0.378 Uiso 0.50 1 calc PR . .
H26E H -1.3749 0.0518 -0.3203 0.378 Uiso 0.50 1 calc PR . .
C169 C -0.8760(6) 0.1295(5) -0.1626(3) 0.096 Uani 1 1 d . . .
H16R H -0.8533 0.0942 -0.1834 0.115 Uiso 1 1 calc R . .
H16S H -0.9017 0.1472 -0.1869 0.115 Uiso 1 1 calc R . .
C170 C -0.9471(6) 0.1080(6) -0.1415(4) 0.113 Uani 1 1 d . . .
H17C H -0.9715 0.1428 -0.1217 0.136 Uiso 1 1 calc R . .
H17D H -0.9214 0.0912 -0.1164 0.136 Uiso 1 1 calc R . .
C171 C -1.0223(7) 0.0582(6) -0.1878(5) 0.128 Uani 1 1 d . . .
C172 C -1.0797(15) 0.0312(11) -0.1677(9) 0.114 Uiso 0.50 1 d P . .
H17I H -1.0484 0.0107 -0.1476 0.137 Uiso 0.50 1 calc PR . .
H17J H -1.1050 0.0622 -0.1435 0.137 Uiso 0.50 1 calc PR . .
C272 C -1.002(2) -0.0068(16) -0.2025(13) 0.176 Uiso 0.50 1 d P . .
H27E H -0.9480 -0.0056 -0.2142 0.211 Uiso 0.50 1 calc PR . .
H27F H -0.9869 -0.0107 -0.1684 0.211 Uiso 0.50 1 calc PR . .
C173 C -1.140(3) -0.008(2) -0.208(2) 0.250 Uiso 0.50 1 d P . .
H17K H -1.1145 -0.0307 -0.2369 0.300 Uiso 0.50 1 calc PR . .
H17L H -1.1819 0.0135 -0.2219 0.300 Uiso 0.50 1 calc PR . .
C273 C -1.064(2) -0.0684(15) -0.2432(12) 0.164 Uiso 0.50 1 d P . .
H27C H -1.0707 -0.0702 -0.2794 0.197 Uiso 0.50 1 calc PR . .
H27D H -1.1224 -0.0690 -0.2362 0.197 Uiso 0.50 1 calc PR . .
C174 C -1.190(3) -0.053(2) -0.189(2) 0.250 Uiso 0.50 1 d P . .
H17M H -1.2342 -0.0334 -0.1719 0.300 Uiso 0.50 1 calc PR . .
H17N H -1.2223 -0.0903 -0.2208 0.300 Uiso 0.50 1 calc PR . .
C274 C -1.032(3) -0.1288(19) -0.2425(16) 0.207 Uiso 0.50 1 d P . .
H27G H -0.9678 -0.1237 -0.2379 0.248 Uiso 0.50 1 calc PR . .
H27H H -1.0453 -0.1363 -0.2125 0.248 Uiso 0.50 1 calc PR . .
C175 C -1.135(3) -0.068(2) -0.154(2) 0.250 Uiso 0.50 1 d P . .
H17O H -1.1668 -0.0724 -0.1283 0.300 Uiso 0.50 1 calc PR . .
H17P H -1.0847 -0.0336 -0.1332 0.300 Uiso 0.50 1 calc PR . .
C275 C -1.081(3) -0.184(2) -0.297(2) 0.268 Uiso 0.50 1 d P . .
H27I H -1.0522 -0.1832 -0.3244 0.321 Uiso 0.50 1 calc PR . .
H27J H -1.1421 -0.1791 -0.3075 0.321 Uiso 0.50 1 calc PR . .
C176 C -1.093(3) -0.132(2) -0.1771(18) 0.250 Uiso 0.50 1 d P . .
H17Q H -1.1410 -0.1671 -0.1970 0.375 Uiso 0.50 1 calc PR . .
H17R H -1.0564 -0.1362 -0.1472 0.375 Uiso 0.50 1 calc PR . .
H17S H -1.0575 -0.1278 -0.2007 0.375 Uiso 0.50 1 calc PR . .
C276 C -1.084(2) -0.2513(15) -0.2940(13) 0.174 Uiso 0.50 1 d P . .
H27K H -1.0246 -0.2536 -0.2777 0.262 Uiso 0.50 1 calc PR . .
H27L H -1.1049 -0.2838 -0.3301 0.262 Uiso 0.50 1 calc PR . .
H27M H -1.1229 -0.2559 -0.2726 0.262 Uiso 0.50 1 calc PR . .
C177 C -0.7189(6) 0.1550(5) -0.1104(4) 0.098 Uani 1 1 d . . .
H7 H -0.7312 0.1134 -0.1125 0.118 Uiso 1 1 calc R . .
H8 H -0.6827 0.1820 -0.0740 0.118 Uiso 1 1 calc R . .
C178 C -0.6680(6) 0.1553(6) -0.1496(4) 0.123 Uani 1 1 d . . .
H17E H -0.6606 0.1959 -0.1501 0.148 Uiso 1 1 calc R . .
H17F H -0.7017 0.1252 -0.1856 0.148 Uiso 1 1 calc R . .
C179 C -0.5743(8) 0.1399(6) -0.1356(6) 0.137 Uani 1 1 d . . .
H17G H -0.5364 0.1539 -0.1543 0.164 Uiso 1 1 calc R . .
H17H H -0.5471 0.1623 -0.0969 0.164 Uiso 1 1 calc R . .
C180 C -0.5787(9) 0.0799(7) -0.1497(6) 0.155 Uiso 1 1 d . . .
H18C H -0.6074 0.0583 -0.1884 0.186 Uiso 1 1 calc R . .
H18D H -0.6174 0.0668 -0.1311 0.186 Uiso 1 1 calc R . .
C181 C -0.4858(10) 0.0568(8) -0.1380(6) 0.159 Uiso 1 1 d . . .
H18E H -0.4433 0.0727 -0.1531 0.191 Uiso 1 1 calc R . .
H18F H -0.4601 0.0724 -0.0991 0.191 Uiso 1 1 calc R . .
C182 C -0.5035(13) -0.0087(10) -0.1619(8) 0.209 Uiso 1 1 d . . .
H18G H -0.5177 -0.0235 -0.2011 0.250 Uiso 1 1 calc R . .
H18H H -0.5553 -0.0241 -0.1529 0.250 Uiso 1 1 calc R . .
C183 C -0.4187(15) -0.0371(12) -0.1419(9) 0.221 Uiso 1 1 d . . .
C184 C -0.412(3) -0.103(2) -0.1672(18) 0.250 Uiso 0.50 1 d P . .
H18I H -0.4174 -0.1156 -0.2053 0.375 Uiso 0.50 1 calc PR . .
H18J H -0.4591 -0.1284 -0.1626 0.375 Uiso 0.50 1 calc PR . .
H18K H -0.3552 -0.1082 -0.1502 0.375 Uiso 0.50 1 calc PR . .
C284 C -0.364(3) 0.028(2) -0.1091(18) 0.250 Uiso 0.50 1 d P . .
H28C H -0.3404 0.0348 -0.0722 0.375 Uiso 0.50 1 calc PR . .
H28D H -0.4013 0.0575 -0.1101 0.375 Uiso 0.50 1 calc PR . .
H28E H -0.3155 0.0344 -0.1244 0.375 Uiso 0.50 1 calc PR . .


_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 N1 2.058(7) . ?
Co1 N2 2.076(8) . ?
Co1 N6 2.144(5) . ?
Co1 N3 2.155(6) . ?
Co1 N4 2.163(6) . ?
Co1 N5 2.179(7) . ?
S1 C1 1.628(8) . ?
N1 C1 1.169(9) . ?
Co2 N19 2.044(7) . ?
Co2 N20 2.047(6) . ?
Co2 N22 2.152(7) . ?
Co2 N24 2.157(6) . ?
Co2 N21 2.161(5) . ?
Co2 N23 2.205(6) . ?
S2 C2 1.634(8) . ?
N2 C2 1.146(9) . ?
S3 C93 1.601(8) . ?
N3 C7 1.310(9) . ?
N3 C3 1.351(10) . ?
C3 C4 1.387(10) . ?
S4 C94 1.645(8) . ?
N4 C8 1.346(9) . ?
N4 C12 1.347(8) . ?
C4 C5 1.411(12) . ?
N5 C48 1.337(8) . ?
N5 C52 1.345(10) . ?
C5 C6 1.366(12) . ?
N6 C57 1.342(10) . ?
N6 C53 1.366(10) . ?
C6 C7 1.386(10) . ?
N7 C13 1.393(10) . ?
N7 C8 1.418(8) . ?
N7 C7 1.438(10) . ?
N8 C13 1.329(9) . ?
N8 C14 1.340(11) . ?
C8 C9 1.368(10) . ?
N9 C15 1.325(10) . ?
N9 C13 1.331(10) . ?
C9 C10 1.392(10) . ?
N10 C15 1.349(10) . ?
N10 C14 1.353(11) . ?
C10 C11 1.353(11) . ?
N11 C14 1.360(10) . ?
N11 C24 1.458(12) . ?
N11 C16 1.477(13) . ?
C11 C12 1.361(10) . ?
N12 C15 1.391(11) . ?
N12 C40 1.453(10) . ?
N12 C32 1.467(11) . ?
N13 C58 1.400(10) . ?
N13 C52 1.409(8) . ?
N13 C53 1.413(10) . ?
N14 C58 1.322(10) . ?
N14 C59 1.378(10) . ?
N15 C58 1.343(9) . ?
N15 C60 1.347(9) . ?
N16 C60 1.336(10) . ?
N16 C59 1.357(9) . ?
C16 C17 1.44(2) . ?
N17 C59 1.327(10) . ?
N17 C69 1.427(10) . ?
N17 C61 1.461(9) . ?
C17 C18 1.69(3) . ?
N18 C60 1.371(9) . ?
N18 C77 1.444(9) . ?
N18 C85 1.465(10) . ?
C18 C19 1.50(2) . ?
N19 C93 1.185(9) . ?
C19 C20 1.70(2) . ?
N20 C94 1.161(9) . ?
C20 C21 1.61(2) . ?
N21 C99 1.334(10) . ?
N21 C95 1.359(9) . ?
C21 C22 1.57(2) . ?
N22 C100 1.346(10) . ?
N22 C104 1.364(8) . ?
C22 C23 1.56(2) . ?
N23 C144 1.319(9) . ?
N23 C140 1.339(8) . ?
N24 C149 1.317(10) . ?
N24 C145 1.329(9) . ?
C24 C25 1.487(12) . ?
N25 C105 1.387(10) . ?
N25 C100 1.407(8) . ?
N25 C99 1.431(10) . ?
C25 C26 1.530(13) . ?
N26 C105 1.322(9) . ?
N26 C106 1.339(9) . ?
C26 C27 1.531(13) . ?
N27 C105 1.296(10) . ?
N27 C107 1.367(10) . ?
C27 C28 1.497(13) . ?
N28 C106 1.335(10) . ?
N28 C107 1.358(9) . ?
C28 C29 1.552(15) . ?
N29 C106 1.345(9) . ?
N29 C116 1.461(10) . ?
N29 C108 1.474(9) . ?
C29 C30 1.509(13) . ?
N30 C107 1.331(11) . ?
N30 C124 1.424(12) . ?
N30 C132 1.450(12) . ?
C30 C31 1.499(15) . ?
N31 C145 1.387(10) . ?
N31 C150 1.389(9) . ?
N31 C144 1.441(8) . ?
N32 C150 1.291(9) . ?
N32 C152 1.329(10) . ?
C32 C33 1.525(11) . ?
N33 C152 1.337(9) . ?
N33 C151 1.337(10) . ?
C33 C34 1.463(12) . ?
N34 C151 1.313(9) . ?
N34 C150 1.347(9) . ?
C34 C35 1.522(11) . ?
N35 C152 1.377(11) . ?
N35 C169 1.468(11) . ?
N35 C177 1.486(10) . ?
C35 C36 1.558(14) . ?
N36 C151 1.350(9) . ?
N36 C153 1.412(10) . ?
N36 C161 1.481(10) . ?
C36 C37 1.455(13) . ?
C37 C38 1.481(17) . ?
C38 C39 1.603(17) . ?
C40 C41 1.527(9) . ?
C41 C42 1.513(11) . ?
C42 C43 1.540(12) . ?
C43 C44 1.357(17) . ?
C44 C45 1.55(2) . ?
C45 C46 1.62(2) . ?
C46 C47 1.63(2) . ?
C48 C49 1.365(11) . ?
C49 C50 1.396(11) . ?
C50 C51 1.380(9) . ?
C51 C52 1.389(11) . ?
C53 C54 1.376(9) . ?
C54 C55 1.401(11) . ?
C55 C56 1.353(12) . ?
C56 C57 1.401(10) . ?
C61 C62 1.554(9) . ?
C62 C63 1.534(10) . ?
C63 C64 1.588(12) . ?
C64 C65 1.430(12) . ?
C65 C66 1.508(12) . ?
C66 C67 1.470(16) . ?
C67 C68 1.472(15) . ?
C69 C70 1.536(10) . ?
C70 C71 1.524(11) . ?
C71 C72 1.517(11) . ?
C72 C73 1.486(12) . ?
C73 C74 1.532(12) . ?
C74 C75 1.513(14) . ?
C75 C76 1.559(15) . ?
C77 C78 1.535(9) . ?
C78 C79 1.542(11) . ?
C79 C80 1.529(9) . ?
C80 C81 1.513(12) . ?
C81 C82 1.544(11) . ?
C82 C83 1.502(14) . ?
C83 C84 1.570(14) . ?
C85 C86 1.507(9) . ?
C86 C87 1.523(12) . ?
C87 C88 1.505(11) . ?
C88 C89 1.516(12) . ?
C89 C90 1.480(12) . ?
C90 C91 1.454(14) . ?
C91 C92 1.486(19) . ?
C95 C96 1.372(9) . ?
C96 C97 1.376(12) . ?
C97 C98 1.375(12) . ?
C98 C99 1.422(9) . ?
C100 C101 1.358(11) . ?
C101 C102 1.376(11) . ?
C102 C103 1.392(12) . ?
C103 C104 1.354(11) . ?
C108 C109 1.474(13) . ?
C109 C110 1.663(14) . ?
C110 C111 1.419(17) . ?
C111 C112 1.480(17) . ?
C112 C113 1.560(15) . ?
C113 C114 1.528(14) . ?
C114 C115 1.530(15) . ?
C116 C117 1.546(11) . ?
C117 C118 1.488(10) . ?
C118 C119 1.518(9) . ?
C119 C120 1.557(11) . ?
C120 C121 1.504(10) . ?
C121 C122 1.542(12) . ?
C122 C123 1.544(11) . ?
C124 C125 1.553(16) . ?
C125 C126 1.478(18) . ?
C126 C127 1.403(19) . ?
C127 C128 1.584(18) . ?
C128 C129 1.441(19) . ?
C129 C130 1.530(18) . ?
C130 C131 1.59(2) . ?
C132 C133 1.541(13) . ?
C133 C134 1.485(15) . ?
C134 C135 1.551(17) . ?
C135 C136 1.621(17) . ?
C136 C137 1.515(18) . ?
C137 C138 1.548(18) . ?
C138 C139 1.539(18) . ?
C140 C141 1.394(11) . ?
C141 C142 1.363(11) . ?
C142 C143 1.378(10) . ?
C143 C144 1.370(10) . ?
C145 C146 1.421(10) . ?
C146 C147 1.364(11) . ?
C147 C148 1.405(11) . ?
C148 C149 1.416(10) . ?
C153 C154 1.552(9) . ?
C154 C155 1.474(11) . ?
C155 C156 1.522(11) . ?
C156 C157 1.518(12) . ?
C157 C158 1.488(12) . ?
C158 C159 1.531(14) . ?
C159 C160 1.516(15) . ?
C161 C162 1.493(12) . ?
C162 C163 1.560(16) . ?
C163 C164 1.29(2) . ?
C164 C165 1.61(2) . ?
C165 C166 1.33(2) . ?
C166 C267 1.27(4) . ?
C166 C167 1.65(5) . ?
C167 C168 0.97(5) . ?
C267 C268 1.71(6) . ?
C169 C170 1.515(14) . ?
C170 C171 1.564(15) . ?
C171 C172 1.40(2) . ?
C171 C272 1.56(3) . ?
C172 C173 1.29(5) . ?
C272 C273 1.56(4) . ?
C173 C174 1.61(6) . ?
C273 C274 1.62(4) . ?
C174 C175 1.39(5) . ?
C274 C275 1.57(5) . ?
C175 C176 1.69(5) . ?
C275 C276 1.67(5) . ?
C177 C178 1.500(12) . ?
C178 C179 1.590(15) . ?
C179 C180 1.352(17) . ?
C180 C181 1.658(18) . ?
C181 C182 1.44(2) . ?
C182 C183 1.68(3) . ?
C183 C184 1.52(4) . ?
C183 C284 1.55(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N2 96.0(3) . . ?
N1 Co1 N6 89.2(2) . . ?
N2 Co1 N6 90.0(2) . . ?
N1 Co1 N3 90.7(2) . . ?
N2 Co1 N3 89.0(2) . . ?
N6 Co1 N3 179.0(3) . . ?
N1 Co1 N4 171.6(2) . . ?
N2 Co1 N4 88.2(2) . . ?
N6 Co1 N4 98.1(2) . . ?
N3 Co1 N4 82.0(2) . . ?
N1 Co1 N5 88.5(3) . . ?
N2 Co1 N5 171.4(2) . . ?
N6 Co1 N5 82.8(2) . . ?
N3 Co1 N5 98.2(2) . . ?
N4 Co1 N5 88.2(2) . . ?
C1 N1 Co1 168.1(7) . . ?
N1 C1 S1 178.8(10) . . ?
N19 Co2 N20 97.8(3) . . ?
N19 Co2 N22 166.4(2) . . ?
N20 Co2 N22 90.7(2) . . ?
N19 Co2 N24 89.6(2) . . ?
N20 Co2 N24 89.9(2) . . ?
N22 Co2 N24 101.1(2) . . ?
N19 Co2 N21 87.1(2) . . ?
N20 Co2 N21 87.9(2) . . ?
N22 Co2 N21 82.6(2) . . ?
N24 Co2 N21 175.8(3) . . ?
N19 Co2 N23 87.8(2) . . ?
N20 Co2 N23 169.3(2) . . ?
N22 Co2 N23 85.6(2) . . ?
N24 Co2 N23 81.0(2) . . ?
N21 Co2 N23 101.5(2) . . ?
C2 N2 Co1 158.1(7) . . ?
N2 C2 S2 178.8(9) . . ?
C7 N3 C3 119.1(7) . . ?
C7 N3 Co1 124.4(6) . . ?
C3 N3 Co1 116.2(5) . . ?
N3 C3 C4 121.6(8) . . ?
C8 N4 C12 115.4(6) . . ?
C8 N4 Co1 123.0(4) . . ?
C12 N4 Co1 121.5(5) . . ?
C3 C4 C5 117.8(9) . . ?
C48 N5 C52 117.0(7) . . ?
C48 N5 Co1 119.5(6) . . ?
C52 N5 Co1 123.4(5) . . ?
C6 C5 C4 119.9(7) . . ?
C57 N6 C53 119.5(6) . . ?
C57 N6 Co1 118.4(6) . . ?
C53 N6 Co1 121.7(5) . . ?
C5 C6 C7 117.7(8) . . ?
C13 N7 C8 121.4(7) . . ?
C13 N7 C7 119.9(6) . . ?
C8 N7 C7 118.6(7) . . ?
N3 C7 C6 123.8(8) . . ?
N3 C7 N7 115.8(6) . . ?
C6 C7 N7 120.3(7) . . ?
C13 N8 C14 112.5(8) . . ?
N4 C8 C9 123.4(6) . . ?
N4 C8 N7 115.9(6) . . ?
C9 C8 N7 120.5(6) . . ?
C15 N9 C13 112.2(7) . . ?
C8 C9 C10 118.6(7) . . ?
C15 N10 C14 112.2(7) . . ?
C11 C10 C9 119.2(7) . . ?
C14 N11 C24 121.4(7) . . ?
C14 N11 C16 119.8(9) . . ?
C24 N11 C16 118.8(8) . . ?
C10 C11 C12 118.4(7) . . ?
C15 N12 C40 120.6(8) . . ?
C15 N12 C32 121.3(7) . . ?
C40 N12 C32 117.9(8) . . ?
N4 C12 C11 124.9(7) . . ?
C58 N13 C52 123.6(7) . . ?
C58 N13 C53 116.7(6) . . ?
C52 N13 C53 118.4(6) . . ?
N8 C13 N9 128.6(8) . . ?
N8 C13 N7 116.4(8) . . ?
N9 C13 N7 114.9(6) . . ?
C58 N14 C59 115.7(7) . . ?
N8 C14 N10 126.6(7) . . ?
N8 C14 N11 116.1(9) . . ?
N10 C14 N11 117.3(8) . . ?
C58 N15 C60 113.0(7) . . ?
N9 C15 N10 127.7(9) . . ?
N9 C15 N12 116.5(7) . . ?
N10 C15 N12 115.8(8) . . ?
C60 N16 C59 115.0(7) . . ?
C17 C16 N11 109.9(11) . . ?
C59 N17 C69 120.4(7) . . ?
C59 N17 C61 118.2(7) . . ?
C69 N17 C61 118.4(8) . . ?
C16 C17 C18 124.0(16) . . ?
C60 N18 C77 120.1(7) . . ?
C60 N18 C85 120.9(7) . . ?
C77 N18 C85 118.7(6) . . ?
C19 C18 C17 89.1(16) . . ?
C93 N19 Co2 161.0(6) . . ?
C18 C19 C20 120.1(16) . . ?
C94 N20 Co2 158.5(5) . . ?
C21 C20 C19 110.9(15) . . ?
C99 N21 C95 117.4(6) . . ?
C99 N21 Co2 123.1(5) . . ?
C95 N21 Co2 119.3(6) . . ?
C22 C21 C20 106.9(16) . . ?
C100 N22 C104 117.2(7) . . ?
C100 N22 Co2 124.0(5) . . ?
C104 N22 Co2 118.8(5) . . ?
C23 C22 C21 107.8(16) . . ?
C144 N23 C140 118.4(6) . . ?
C144 N23 Co2 124.4(4) . . ?
C140 N23 Co2 117.2(5) . . ?
C149 N24 C145 118.6(6) . . ?
C149 N24 Co2 116.5(4) . . ?
C145 N24 Co2 123.0(6) . . ?
N11 C24 C25 114.0(6) . . ?
C105 N25 C100 123.2(6) . . ?
C105 N25 C99 118.5(6) . . ?
C100 N25 C99 118.3(6) . . ?
C24 C25 C26 111.6(6) . . ?
C105 N26 C106 112.3(7) . . ?
C25 C26 C27 115.8(7) . . ?
C105 N27 C107 113.9(7) . . ?
C28 C27 C26 112.9(7) . . ?
C106 N28 C107 115.0(7) . . ?
C27 C28 C29 113.1(8) . . ?
C106 N29 C116 122.1(6) . . ?
C106 N29 C108 121.1(7) . . ?
C116 N29 C108 116.7(6) . . ?
C30 C29 C28 111.1(8) . . ?
C107 N30 C124 121.2(8) . . ?
C107 N30 C132 118.1(8) . . ?
C124 N30 C132 120.7(9) . . ?
C31 C30 C29 112.8(9) . . ?
C145 N31 C150 119.6(6) . . ?
C145 N31 C144 116.3(6) . . ?
C150 N31 C144 123.7(7) . . ?
C150 N32 C152 112.3(6) . . ?
N12 C32 C33 114.3(7) . . ?
C152 N33 C151 113.1(7) . . ?
C34 C33 C32 114.2(7) . . ?
C151 N34 C150 113.7(7) . . ?
C33 C34 C35 115.0(7) . . ?
C152 N35 C169 120.9(7) . . ?
C152 N35 C177 119.9(8) . . ?
C169 N35 C177 116.2(8) . . ?
C34 C35 C36 117.0(8) . . ?
C151 N36 C153 121.3(7) . . ?
C151 N36 C161 120.8(7) . . ?
C153 N36 C161 117.6(6) . . ?
C37 C36 C35 116.2(9) . . ?
C36 C37 C38 115.5(10) . . ?
C37 C38 C39 114.4(11) . . ?
N12 C40 C41 113.4(6) . . ?
C42 C41 C40 113.4(6) . . ?
C41 C42 C43 114.0(8) . . ?
C44 C43 C42 120.6(13) . . ?
C43 C44 C45 111.5(15) . . ?
C44 C45 C46 107.7(16) . . ?
C45 C46 C47 107.0(17) . . ?
N5 C48 C49 125.8(8) . . ?
C48 C49 C50 116.3(7) . . ?
C51 C50 C49 119.8(8) . . ?
C50 C51 C52 119.1(8) . . ?
N5 C52 C51 121.9(6) . . ?
N5 C52 N13 115.9(7) . . ?
C51 C52 N13 122.2(7) . . ?
N6 C53 C54 122.2(8) . . ?
N6 C53 N13 118.1(6) . . ?
C54 C53 N13 119.6(8) . . ?
C53 C54 C55 117.9(8) . . ?
C56 C55 C54 119.8(7) . . ?
C55 C56 C57 120.5(9) . . ?
N6 C57 C56 120.1(9) . . ?
N14 C58 N15 126.4(8) . . ?
N14 C58 N13 118.9(7) . . ?
N15 C58 N13 114.7(8) . . ?
N17 C59 N16 119.3(8) . . ?
N17 C59 N14 118.5(7) . . ?
N16 C59 N14 122.3(8) . . ?
N16 C60 N15 127.0(7) . . ?
N16 C60 N18 116.0(7) . . ?
N15 C60 N18 117.0(8) . . ?
N17 C61 C62 110.8(5) . . ?
C63 C62 C61 112.7(6) . . ?
C62 C63 C64 109.5(7) . . ?
C65 C64 C63 113.8(8) . . ?
C64 C65 C66 115.3(8) . . ?
C67 C66 C65 114.0(10) . . ?
C66 C67 C68 116.2(11) . . ?
N17 C69 C70 114.0(6) . . ?
C71 C70 C69 110.7(6) . . ?
C72 C71 C70 114.8(7) . . ?
C73 C72 C71 114.1(7) . . ?
C72 C73 C74 115.1(7) . . ?
C75 C74 C73 113.2(8) . . ?
C74 C75 C76 112.0(9) . . ?
N18 C77 C78 113.7(6) . . ?
C77 C78 C79 110.1(6) . . ?
C80 C79 C78 112.6(6) . . ?
C81 C80 C79 111.7(6) . . ?
C80 C81 C82 114.4(7) . . ?
C83 C82 C81 114.0(9) . . ?
C82 C83 C84 112.2(10) . . ?
N18 C85 C86 114.2(6) . . ?
C85 C86 C87 113.1(6) . . ?
C88 C87 C86 114.6(7) . . ?
C87 C88 C89 115.2(7) . . ?
C90 C89 C88 114.9(8) . . ?
C91 C90 C89 117.1(9) . . ?
C90 C91 C92 113.3(13) . . ?
N19 C93 S3 178.9(8) . . ?
N20 C94 S4 177.6(8) . . ?
N21 C95 C96 122.9(9) . . ?
C95 C96 C97 119.3(8) . . ?
C98 C97 C96 120.0(6) . . ?
C97 C98 C99 117.4(9) . . ?
N21 C99 C98 123.0(8) . . ?
N21 C99 N25 117.6(6) . . ?
C98 C99 N25 119.3(8) . . ?
N22 C100 C101 121.4(7) . . ?
N22 C100 N25 116.7(7) . . ?
C101 C100 N25 121.8(8) . . ?
C100 C101 C102 121.1(9) . . ?
C101 C102 C103 118.2(9) . . ?
C104 C103 C102 118.0(7) . . ?
C103 C104 N22 123.9(8) . . ?
N27 C105 N26 129.7(8) . . ?
N27 C105 N25 114.8(7) . . ?
N26 C105 N25 115.4(7) . . ?
N28 C106 N26 126.2(7) . . ?
N28 C106 N29 117.3(7) . . ?
N26 C106 N29 116.5(7) . . ?
N30 C107 N28 117.8(8) . . ?
N30 C107 N27 119.2(7) . . ?
N28 C107 N27 122.9(8) . . ?
C109 C108 N29 112.7(6) . . ?
C108 C109 C110 108.3(7) . . ?
C111 C110 C109 116.3(10) . . ?
C110 C111 C112 117.4(14) . . ?
C111 C112 C113 109.6(11) . . ?
C114 C113 C112 108.6(9) . . ?
C113 C114 C115 110.7(9) . . ?
N29 C116 C117 111.9(5) . . ?
C118 C117 C116 115.2(5) . . ?
C117 C118 C119 116.9(6) . . ?
C118 C119 C120 112.0(6) . . ?
C121 C120 C119 115.2(6) . . ?
C120 C121 C122 109.9(6) . . ?
C121 C122 C123 113.7(7) . . ?
N30 C124 C125 113.1(10) . . ?
C126 C125 C124 114.2(12) . . ?
C127 C126 C125 119.8(14) . . ?
C126 C127 C128 120.7(13) . . ?
C129 C128 C127 110.3(12) . . ?
C128 C129 C130 114.1(13) . . ?
C129 C130 C131 104.0(13) . . ?
N30 C132 C133 111.8(9) . . ?
C134 C133 C132 114.5(12) . . ?
C133 C134 C135 111.9(14) . . ?
C134 C135 C136 109.3(15) . . ?
C137 C136 C135 100.8(15) . . ?
C136 C137 C138 105.2(15) . . ?
C139 C138 C137 109.4(17) . . ?
N23 C140 C141 122.0(7) . . ?
C142 C141 C140 118.8(7) . . ?
C141 C142 C143 118.5(8) . . ?
C144 C143 C142 119.6(7) . . ?
N23 C144 C143 122.5(6) . . ?
N23 C144 N31 115.7(6) . . ?
C143 C144 N31 121.8(6) . . ?
N24 C145 N31 118.5(6) . . ?
N24 C145 C146 120.8(8) . . ?
N31 C145 C146 120.7(6) . . ?
C147 C146 C145 119.4(7) . . ?
C146 C147 C148 121.0(7) . . ?
C147 C148 C149 114.1(8) . . ?
N24 C149 C148 125.9(7) . . ?
N32 C150 N34 127.8(7) . . ?
N32 C150 N31 118.8(6) . . ?
N34 C150 N31 113.4(7) . . ?
N34 C151 N33 125.4(6) . . ?
N34 C151 N36 118.1(8) . . ?
N33 C151 N36 116.5(7) . . ?
N32 C152 N33 127.1(9) . . ?
N32 C152 N35 116.8(7) . . ?
N33 C152 N35 116.0(8) . . ?
N36 C153 C154 117.2(6) . . ?
C155 C154 C153 114.4(6) . . ?
C154 C155 C156 115.0(6) . . ?
C157 C156 C155 114.2(6) . . ?
C158 C157 C156 116.9(7) . . ?
C157 C158 C159 114.5(8) . . ?
C160 C159 C158 114.5(9) . . ?
N36 C161 C162 112.1(6) . . ?
C161 C162 C163 102.4(8) . . ?
C164 C163 C162 113.9(15) . . ?
C163 C164 C165 119.6(17) . . ?
C166 C165 C164 113.2(17) . . ?
C267 C166 C165 122(3) . . ?
C267 C166 C167 91(3) . . ?
C165 C166 C167 108(2) . . ?
C168 C167 C166 101(5) . . ?
C166 C267 C268 116(4) . . ?
N35 C169 C170 112.6(7) . . ?
C169 C170 C171 111.2(8) . . ?
C172 C171 C272 76.4(17) . . ?
C172 C171 C170 110.8(13) . . ?
C272 C171 C170 111.9(15) . . ?
C173 C172 C171 107(3) . . ?
C273 C272 C171 127(3) . . ?
C172 C173 C174 108(4) . . ?
C272 C273 C274 116(3) . . ?
C175 C174 C173 114(5) . . ?
C275 C274 C273 108(3) . . ?
C174 C175 C176 120(4) . . ?
C274 C275 C276 113(4) . . ?
N35 C177 C178 113.0(8) . . ?
C177 C178 C179 112.4(9) . . ?
C180 C179 C178 112.3(12) . . ?
C179 C180 C181 117.9(13) . . ?
C182 C181 C180 109.0(15) . . ?
C181 C182 C183 112.9(18) . . ?
C184 C183 C284 143(3) . . ?
C184 C183 C182 125(3) . . ?
C284 C183 C182 89(2) . . ?

_diffrn_measured_fraction_theta_max 0.895
_diffrn_reflns_theta_full        23.46
_diffrn_measured_fraction_theta_full 0.895
_refine_diff_density_max         0.879
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.097
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_exptl_crystal_preparation       'Magnetic properties'
