# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1474708'
_audit_update_record             
;
2016-07-14 deposited with the CCDC.
2016-12-09 downloaded from the CCDC.
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.329 -0.008 0.002 16578 5636 ' '
_platon_squeeze_details          
;
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H34 F8 Fe N10'
_chemical_formula_weight         1030.76

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I4(1)/a

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   26.541(4)
_cell_length_b                   26.541(4)
_cell_length_c                   34.867(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     24560(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1592
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      25.26

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4208
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9847
_exptl_absorpt_correction_T_max  0.9908
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            62291
_diffrn_reflns_av_R_equivalents  0.1104
_diffrn_reflns_av_sigmaI/netI    0.1650
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         25.28
_reflns_number_total             11063
_reflns_number_gt                5086
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0939P)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         11063
_refine_ls_number_parameters     320
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0772
_refine_ls_wR_factor_ref         0.1847
_refine_ls_wR_factor_gt          0.1448
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_restrained_S_all      0.882
_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 0.0000 0.5000 0.0000 0.0635(3) Uani 1 2 d S . .
F1 F -0.0323(3) 0.3328(2) -0.09425(17) 0.287(4) Uani 1 1 d D . .
F2 F -0.0739(3) 0.2443(3) -0.1109(2) 0.362(4) Uani 1 1 d D . .
F4 F -0.1503(3) 0.2421(2) 0.0112(2) 0.323(4) Uani 1 1 d D . .
F5 F -0.1124(2) 0.33046(17) 0.02476(14) 0.236(3) Uani 1 1 d D . .
C1 C -0.00589(17) 0.38536(18) -0.00146(13) 0.0692(13) Uani 1 1 d . . .
C2 C 0.0183(2) 0.34200(18) 0.01402(15) 0.0904(16) Uani 1 1 d . . .
H2 H 0.0090 0.3086 0.0099 0.109 Uiso 1 1 calc R . .
C3 C 0.05655(19) 0.3581(2) 0.03555(14) 0.0866(15) Uani 1 1 d . . .
H3 H 0.0794 0.3379 0.0487 0.104 Uiso 1 1 calc R . .
C4 C 0.05615(18) 0.41190(19) 0.03473(13) 0.0689(13) Uani 1 1 d . . .
C5 C 0.08899(17) 0.4414(2) 0.05489(13) 0.0736(13) Uani 1 1 d . . .
C6 C 0.08897(18) 0.4939(2) 0.05287(14) 0.0857(15) Uani 1 1 d . . .
C7 C 0.1254(2) 0.5249(2) 0.07259(16) 0.117(2) Uani 1 1 d . . .
H7 H 0.1511 0.5135 0.0885 0.140 Uiso 1 1 calc R . .
C8 C 0.11555(19) 0.5728(2) 0.06398(16) 0.118(2) Uani 1 1 d . . .
H8 H 0.1327 0.6012 0.0724 0.141 Uiso 1 1 calc R . .
C9 C 0.07183(18) 0.5708(2) 0.03827(14) 0.0878(15) Uani 1 1 d . . .
C10 C -0.04764(18) 0.38542(19) -0.02444(13) 0.0780(14) Uani 1 1 d . . .
C11 C -0.07100(17) 0.33330(16) -0.03323(18) 0.0988(17) Uani 1 1 d GU . .
C12 C -0.0596(2) 0.3106(3) -0.06809(17) 0.171(3) Uani 1 1 d GD . .
C13 C -0.0800(3) 0.2638(3) -0.07710(19) 0.225(4) Uani 1 1 d GDU . .
C14 C -0.1118(2) 0.23979(17) -0.0513(3) 0.239(4) Uani 1 1 d GDU . .
C15 C -0.12324(19) 0.2625(2) -0.0164(2) 0.213(4) Uani 1 1 d GDU . .
C16 C -0.1028(2) 0.3093(2) -0.00739(16) 0.138(3) Uani 1 1 d GDU . .
C17 C 0.1260(2) 0.41631(17) 0.08131(16) 0.0841(15) Uani 1 1 d . . .
C18 C 0.1741(2) 0.4087(2) 0.07170(17) 0.143(3) Uani 1 1 d . . .
H18 H 0.1861 0.4204 0.0482 0.171 Uiso 1 1 calc R . .
C19 C 0.2067(2) 0.3834(3) 0.09659(18) 0.155(3) Uani 1 1 d . . .
H19 H 0.2398 0.3779 0.0888 0.187 Uiso 1 1 calc R . .
C20 C 0.1927(2) 0.36726(19) 0.13033(17) 0.0881(16) Uani 1 1 d . . .
C21 C 0.1449(3) 0.3757(2) 0.14090(17) 0.140(2) Uani 1 1 d . . .
H21 H 0.1338 0.3655 0.1650 0.168 Uiso 1 1 calc R . .
C22 C 0.1115(2) 0.3997(2) 0.11584(18) 0.140(3) Uani 1 1 d . . .
H22 H 0.0783 0.4044 0.1234 0.168 Uiso 1 1 calc R . .
C23 C 0.21232(17) 0.31344(16) 0.18672(13) 0.0724(13) Uani 1 1 d . . .
H23 H 0.1792 0.3086 0.1947 0.087 Uiso 1 1 calc R . .
C24 C 0.2743(2) 0.3379(2) 0.15343(19) 0.156(2) Uani 1 1 d U . .
H24 H 0.2946 0.3528 0.1349 0.187 Uiso 1 1 calc R . .
C25 C 0.2906(2) 0.3084(3) 0.18326(18) 0.148(2) Uani 1 1 d U . .
H25 H 0.3239 0.2998 0.1883 0.178 Uiso 1 1 calc R . .
C26 C -0.1124(4) 0.1534(4) -0.0769(4) 0.344(6) Uani 1 1 d DU . .
H26A H -0.0857 0.1646 -0.0934 0.516 Uiso 1 1 calc R . .
H26B H -0.1377 0.1366 -0.0920 0.516 Uiso 1 1 calc R . .
H26C H -0.0992 0.1304 -0.0582 0.516 Uiso 1 1 calc R . .
C27 C -0.1775(5) 0.1765(5) -0.0412(4) 0.385(7) Uani 1 1 d DU . .
H27A H -0.1854 0.1436 -0.0511 0.577 Uiso 1 1 calc R . .
H27B H -0.2048 0.1991 -0.0466 0.577 Uiso 1 1 calc R . .
H27C H -0.1725 0.1745 -0.0140 0.577 Uiso 1 1 calc R . .
N1 N 0.01753(12) 0.42820(13) 0.01160(9) 0.0612(10) Uani 1 1 d . . .
N2 N 0.05723(12) 0.52324(14) 0.03201(9) 0.0653(10) Uani 1 1 d . . .
N3 N 0.24998(16) 0.29400(14) 0.20423(11) 0.0876(12) Uani 1 1 d U . .
N4 N 0.22438(15) 0.34155(16) 0.15575(13) 0.1017(14) Uani 1 1 d U . .
N5 N -0.1336(4) 0.1942(3) -0.0586(3) 0.280(4) Uani 1 1 d DU . .


_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 N3 1.978(4) 4_454 ?
Fe1 N3 1.978(4) 12_666 ?
Fe1 N2 1.983(3) . ?
Fe1 N2 1.983(3) 9_565 ?
Fe1 N1 2.003(3) 9_565 ?
Fe1 N1 2.003(3) . ?
F1 C12 1.305(6) . ?
F2 C13 1.297(7) . ?
F4 C15 1.316(7) . ?
F5 C16 1.280(5) . ?
C1 C10 1.367(5) . ?
C1 N1 1.374(5) . ?
C1 C2 1.423(5) . ?
C2 C3 1.333(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.429(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.366(6) . ?
C4 N1 1.374(5) . ?
C5 C6 1.397(6) . ?
C5 C17 1.502(6) . ?
C6 N2 1.358(5) . ?
C6 C7 1.443(6) . ?
C7 C8 1.330(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.467(6) . ?
C8 H8 0.9300 . ?
C9 N2 1.338(5) . ?
C9 C10 1.413(6) 9_565 ?
C10 C9 1.413(6) 9_565 ?
C10 C11 1.547(6) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 N5 1.365(9) . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C17 C18 1.336(6) . ?
C17 C22 1.338(6) . ?
C18 C19 1.398(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.306(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.341(6) . ?
C20 N4 1.399(5) . ?
C21 C22 1.398(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 N3 1.280(4) . ?
C23 N4 1.351(5) . ?
C23 H23 0.9300 . ?
C24 N4 1.332(6) . ?
C24 C25 1.371(6) . ?
C24 H24 0.9300 . ?
C25 N3 1.357(6) . ?
C25 H25 0.9300 . ?
C26 N5 1.379(9) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 N5 1.394(10) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
N3 Fe1 1.978(4) 3 ?

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
N3 Fe1 N3 180.00(17) 4_454 12_666 ?
N3 Fe1 N2 90.11(15) 4_454 . ?
N3 Fe1 N2 89.90(15) 12_666 . ?
N3 Fe1 N2 89.90(15) 4_454 9_565 ?
N3 Fe1 N2 90.10(15) 12_666 9_565 ?
N2 Fe1 N2 180.00(19) . 9_565 ?
N3 Fe1 N1 88.51(14) 4_454 9_565 ?
N3 Fe1 N1 91.49(14) 12_666 9_565 ?
N2 Fe1 N1 89.75(15) . 9_565 ?
N2 Fe1 N1 90.25(15) 9_565 9_565 ?
N3 Fe1 N1 91.49(14) 4_454 . ?
N3 Fe1 N1 88.51(14) 12_666 . ?
N2 Fe1 N1 90.25(15) . . ?
N2 Fe1 N1 89.75(15) 9_565 . ?
N1 Fe1 N1 180.00(18) 9_565 . ?
C10 C1 N1 124.1(4) . . ?
C10 C1 C2 126.0(5) . . ?
N1 C1 C2 109.8(4) . . ?
C3 C2 C1 107.4(4) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
C2 C3 C4 107.6(5) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
C5 C4 N1 126.7(4) . . ?
C5 C4 C3 123.9(5) . . ?
N1 C4 C3 109.4(5) . . ?
C4 C5 C6 123.1(4) . . ?
C4 C5 C17 118.7(4) . . ?
C6 C5 C17 118.2(5) . . ?
N2 C6 C5 126.8(5) . . ?
N2 C6 C7 110.1(4) . . ?
C5 C6 C7 123.1(5) . . ?
C8 C7 C6 107.8(5) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
C7 C8 C9 105.0(5) . . ?
C7 C8 H8 127.5 . . ?
C9 C8 H8 127.5 . . ?
N2 C9 C10 126.1(4) . 9_565 ?
N2 C9 C8 111.2(4) . . ?
C10 C9 C8 122.6(5) 9_565 . ?
C1 C10 C9 124.7(5) . 9_565 ?
C1 C10 C11 116.1(4) . . ?
C9 C10 C11 119.1(4) 9_565 . ?
C12 C11 C16 120.0 . . ?
C12 C11 C10 118.3(5) . . ?
C16 C11 C10 121.7(5) . . ?
F1 C12 C11 122.4(6) . . ?
F1 C12 C13 117.5(6) . . ?
C11 C12 C13 120.0 . . ?
F2 C13 C12 120.9(7) . . ?
F2 C13 C14 118.8(7) . . ?
C12 C13 C14 120.0 . . ?
N5 C14 C15 117.1(8) . . ?
N5 C14 C13 122.9(8) . . ?
C15 C14 C13 120.0 . . ?
F4 C15 C14 125.4(6) . . ?
F4 C15 C16 114.5(6) . . ?
C14 C15 C16 120.0 . . ?
F5 C16 C15 120.8(5) . . ?
F5 C16 C11 119.1(5) . . ?
C15 C16 C11 120.0 . . ?
C18 C17 C22 116.7(5) . . ?
C18 C17 C5 122.6(5) . . ?
C22 C17 C5 120.7(5) . . ?
C17 C18 C19 120.6(5) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 122.7(5) . . ?
C20 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C19 C20 C21 117.6(5) . . ?
C19 C20 N4 124.0(6) . . ?
C21 C20 N4 118.4(5) . . ?
C20 C21 C22 120.2(5) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 122.1(5) . . ?
C17 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
N3 C23 N4 114.8(4) . . ?
N3 C23 H23 122.6 . . ?
N4 C23 H23 122.6 . . ?
N4 C24 C25 107.9(5) . . ?
N4 C24 H24 126.0 . . ?
C25 C24 H24 126.0 . . ?
N3 C25 C24 108.7(5) . . ?
N3 C25 H25 125.6 . . ?
C24 C25 H25 125.6 . . ?
N5 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C27 H27A 109.5 . . ?
N5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 N1 C4 105.8(4) . . ?
C1 N1 Fe1 128.0(3) . . ?
C4 N1 Fe1 126.3(3) . . ?
C9 N2 C6 105.9(4) . . ?
C9 N2 Fe1 127.4(3) . . ?
C6 N2 Fe1 126.7(3) . . ?
C23 N3 C25 104.4(4) . . ?
C23 N3 Fe1 128.6(4) . 3 ?
C25 N3 Fe1 127.0(3) . 3 ?
C24 N4 C23 104.1(4) . . ?
C24 N4 C20 126.5(5) . . ?
C23 N4 C20 129.3(4) . . ?
C14 N5 C26 127.6(11) . . ?
C14 N5 C27 124.9(11) . . ?
C26 N5 C27 106.0(8) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.28
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.046
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1474707'
_audit_update_record             
;
2016-04-16 deposited with the CCDC.
2016-12-09 downloaded from the CCDC.
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.200 1359 383 ' '
2 0.500 0.000 0.523 1359 383 ' '
_platon_squeeze_details          
;
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H26 Co F6 N8'
_chemical_formula_weight         911.72

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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           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                   33.892(4)
_cell_length_b                   15.6147(19)
_cell_length_c                   21.209(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.307(2)
_cell_angle_gamma                90.00
_cell_volume                     10147(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3704
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9536
_exptl_absorpt_correction_T_max  0.9687
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25406
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_sigmaI/netI    0.0998
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.33
_diffrn_reflns_theta_max         25.23
_reflns_number_total             9140
_reflns_number_gt                4371
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1609P)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         9140
_refine_ls_number_parameters     574
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0855
_refine_ls_wR_factor_ref         0.2619
_refine_ls_wR_factor_gt          0.2350
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_restrained_S_all      0.951
_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 0.31438(2) 0.24960(4) 0.30130(3) 0.0364(3) Uani 1 1 d . . .
C1 C 0.3582(2) 0.1701(3) 0.4456(2) 0.0446(14) Uani 1 1 d . . .
C2 C 0.4004(2) 0.1500(4) 0.4987(3) 0.0644(18) Uani 1 1 d . . .
H2 H 0.4060 0.1219 0.5403 0.077 Uiso 1 1 calc R . .
C3 C 0.4304(2) 0.1786(4) 0.4786(3) 0.0683(19) Uani 1 1 d . . .
H3 H 0.4606 0.1749 0.5035 0.082 Uiso 1 1 calc R . .
C4 C 0.4064(2) 0.2166(4) 0.4096(3) 0.0528(15) Uani 1 1 d . . .
C5 C 0.4257(2) 0.2552(4) 0.3721(3) 0.0556(15) Uani 1 1 d . . .
C6 C 0.4022(2) 0.2892(4) 0.3048(3) 0.0555(15) Uani 1 1 d . . .
C7 C 0.4229(2) 0.3275(4) 0.2644(3) 0.0643(17) Uani 1 1 d . . .
H7 H 0.4527 0.3341 0.2778 0.077 Uiso 1 1 calc R . .
C8 C 0.3911(2) 0.3511(4) 0.2051(3) 0.0627(17) Uani 1 1 d . . .
H8 H 0.3942 0.3779 0.1683 0.075 Uiso 1 1 calc R . .
C9 C 0.3509(2) 0.3285(3) 0.2067(3) 0.0482(15) Uani 1 1 d . . .
C10 C 0.3101(2) 0.3425(3) 0.1522(3) 0.0439(14) Uani 1 1 d . . .
C11 C 0.27106(19) 0.3207(3) 0.1546(2) 0.0428(14) Uani 1 1 d . . .
C12 C 0.22884(19) 0.3315(3) 0.0982(3) 0.0489(14) Uani 1 1 d . . .
H12 H 0.2234 0.3527 0.0543 0.059 Uiso 1 1 calc R . .
C13 C 0.1984(2) 0.3060(3) 0.1187(3) 0.0471(14) Uani 1 1 d . . .
H13 H 0.1683 0.3053 0.0923 0.057 Uiso 1 1 calc R . .
C14 C 0.22231(19) 0.2796(3) 0.1907(2) 0.0385(12) Uani 1 1 d . . .
C15 C 0.20226(18) 0.2491(3) 0.2326(3) 0.0404(12) Uani 1 1 d . . .
C16 C 0.22573(19) 0.2202(3) 0.3000(3) 0.0420(13) Uani 1 1 d . . .
C17 C 0.20644(19) 0.1935(3) 0.3453(3) 0.0496(14) Uani 1 1 d . . .
H17 H 0.1769 0.1944 0.3351 0.059 Uiso 1 1 calc R . .
C18 C 0.2384(2) 0.1674(4) 0.4043(3) 0.0556(16) Uani 1 1 d . . .
H18 H 0.2352 0.1462 0.4429 0.067 Uiso 1 1 calc R . .
C19 C 0.27865(18) 0.1772(3) 0.3985(2) 0.0392(12) Uani 1 1 d . . .
C20 C 0.3204(2) 0.1549(3) 0.4495(2) 0.0427(14) Uani 1 1 d . . .
C21 C 0.47350(16) 0.2684(5) 0.4065(3) 0.101(3) Uani 1 1 d GU . .
C22 C 0.4907(2) 0.3405(4) 0.4475(4) 0.123(3) Uani 1 1 d GU . .
H22 H 0.4722 0.3813 0.4523 0.147 Uiso 1 1 calc R . .
C23 C 0.5357(2) 0.3518(5) 0.4813(3) 0.143(3) Uani 1 1 d GDU . .
C24 C 0.56341(15) 0.2909(6) 0.4740(4) 0.149(4) Uani 1 1 d GDU . .
C25 C 0.5462(2) 0.2187(5) 0.4330(4) 0.177(4) Uani 1 1 d GDU . .
C26 C 0.5012(3) 0.2075(4) 0.3993(4) 0.151(3) Uani 1 1 d GU . .
H26 H 0.4897 0.1592 0.3718 0.182 Uiso 1 1 calc R . .
C27 C 0.30885(18) 0.3897(3) 0.0896(3) 0.0439(13) Uani 1 1 d . . .
C28 C 0.3176(2) 0.4743(4) 0.0925(3) 0.0548(16) Uani 1 1 d . . .
H28 H 0.3220 0.5044 0.1328 0.066 Uiso 1 1 calc R . .
C29 C 0.3201(2) 0.5176(4) 0.0374(3) 0.0561(16) Uani 1 1 d . . .
H29 H 0.3272 0.5755 0.0415 0.067 Uiso 1 1 calc R . .
C30 C 0.31207(18) 0.4742(3) -0.0238(2) 0.0446(14) Uani 1 1 d . . .
C31 C 0.3009(2) 0.3884(3) -0.0292(3) 0.0560(16) Uani 1 1 d . . .
H31 H 0.2942 0.3593 -0.0707 0.067 Uiso 1 1 calc R . .
C32 C 0.2996(2) 0.3457(3) 0.0272(3) 0.0512(15) Uani 1 1 d . . .
H32 H 0.2926 0.2878 0.0237 0.061 Uiso 1 1 calc R . .
C33 C 0.30841(19) 0.5998(3) -0.0982(3) 0.0469(14) Uani 1 1 d . . .
H33 H 0.2979 0.6388 -0.0759 0.056 Uiso 1 1 calc R . .
C34 C 0.3317(3) 0.5455(4) -0.1661(4) 0.089(3) Uani 1 1 d . . .
H34 H 0.3408 0.5397 -0.2016 0.107 Uiso 1 1 calc R . .
C35 C 0.3317(3) 0.4811(4) -0.1230(3) 0.087(3) Uani 1 1 d . . .
H35 H 0.3401 0.4245 -0.1233 0.104 Uiso 1 1 calc R . .
C36 C 0.1542(2) 0.2508(4) 0.2029(3) 0.0532(15) Uani 1 1 d . . .
C37 C 0.1314(2) 0.3278(4) 0.1786(3) 0.0621(17) Uani 1 1 d . . .
H37 H 0.1480 0.3766 0.1822 0.074 Uiso 1 1 calc R . .
C38 C 0.0877(3) 0.3375(5) 0.1506(4) 0.081(2) Uani 1 1 d DU . .
C39 C 0.0655(2) 0.2638(7) 0.1454(4) 0.093(3) Uani 1 1 d D . .
C40 C 0.0848(3) 0.1877(6) 0.1700(4) 0.086(2) Uani 1 1 d D . .
C41 C 0.1302(2) 0.1766(5) 0.1982(3) 0.0676(18) Uani 1 1 d . . .
H41 H 0.1433 0.1235 0.2128 0.081 Uiso 1 1 calc R . .
C42 C 0.32023(19) 0.1072(3) 0.5121(2) 0.0476(14) Uani 1 1 d . . .
C43 C 0.3073(2) 0.0248(4) 0.5071(3) 0.0605(17) Uani 1 1 d . . .
H43 H 0.3010 -0.0046 0.4657 0.073 Uiso 1 1 calc R . .
C44 C 0.3031(2) -0.0176(3) 0.5610(3) 0.0547(16) Uani 1 1 d . . .
H44 H 0.2931 -0.0738 0.5554 0.066 Uiso 1 1 calc R . .
C45 C 0.31384(19) 0.0239(3) 0.6226(3) 0.0467(14) Uani 1 1 d . . .
C46 C 0.3299(2) 0.1064(4) 0.6308(3) 0.073(2) Uani 1 1 d . . .
H46 H 0.3394 0.1337 0.6738 0.088 Uiso 1 1 calc R . .
C47 C 0.3319(3) 0.1479(4) 0.5756(3) 0.073(2) Uani 1 1 d . . .
H47 H 0.3413 0.2045 0.5807 0.088 Uiso 1 1 calc R . .
C48 C 0.2898(2) 0.0163(4) 0.7193(3) 0.0581(17) Uani 1 1 d . . .
H48 H 0.2782 0.0708 0.7167 0.070 Uiso 1 1 calc R . .
C49 C 0.2915(2) -0.0484(4) 0.7634(3) 0.0557(16) Uani 1 1 d . . .
H49 H 0.2809 -0.0438 0.7971 0.067 Uiso 1 1 calc R . .
C50 C 0.31980(19) -0.0986(3) 0.7003(3) 0.0474(14) Uani 1 1 d . . .
H50 H 0.3325 -0.1362 0.6803 0.057 Uiso 1 1 calc R . .
F1 F 0.5872(4) 0.1778(9) 0.4419(7) 0.350(7) Uani 1 1 d DU . .
F2 F 0.6047(2) 0.3163(5) 0.5107(4) 0.200(3) Uani 1 1 d DU . .
F3 F 0.5519(3) 0.4280(5) 0.5196(4) 0.208(3) Uani 1 1 d DU . .
F4 F 0.06184(17) 0.1117(3) 0.1646(3) 0.1296(18) Uani 1 1 d DU . .
F5 F 0.02066(18) 0.2579(4) 0.1159(3) 0.141(2) Uani 1 1 d DU . .
F6 F 0.0649(3) 0.4184(5) 0.1236(4) 0.211(3) Uani 1 1 d DU . .
N1 N 0.36241(16) 0.2106(3) 0.3907(2) 0.0423(11) Uani 1 1 d . . .
N2 N 0.35855(15) 0.2897(3) 0.2687(2) 0.0403(10) Uani 1 1 d . . .
N3 N 0.26607(15) 0.2861(2) 0.21112(19) 0.0383(10) Uani 1 1 d . . .
N4 N 0.27073(15) 0.2126(2) 0.3339(2) 0.0412(11) Uani 1 1 d . . .
N5 N 0.31662(16) 0.5175(3) -0.0796(2) 0.0524(13) Uani 1 1 d . . .
N6 N 0.31675(16) 0.6191(3) -0.1505(2) 0.0499(12) Uani 1 1 d . . .
N7 N 0.30932(15) -0.0178(3) 0.6790(2) 0.0437(11) Uani 1 1 d . . .
N8 N 0.31036(15) -0.1198(3) 0.7530(2) 0.0422(11) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N4 1.969(4) . ?
Co1 N1 1.994(4) . ?
Co1 N3 1.997(4) . ?
Co1 N2 1.999(4) . ?
Co1 N8 2.249(4) 6 ?
Co1 N6 2.277(4) 6_566 ?
C1 C20 1.342(7) . ?
C1 N1 1.385(6) . ?
C1 C2 1.425(8) . ?
C2 C3 1.337(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.462(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.367(8) . ?
C4 N1 1.371(7) . ?
C5 C6 1.408(8) . ?
C5 C21 1.480(8) . ?
C6 N2 1.343(7) . ?
C6 C7 1.449(8) . ?
C7 C8 1.312(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.421(8) . ?
C8 H8 0.9300 . ?
C9 N2 1.367(6) . ?
C9 C10 1.388(8) . ?
C10 C11 1.390(7) . ?
C10 C27 1.502(6) . ?
C11 N3 1.389(6) . ?
C11 C12 1.430(7) . ?
C12 C13 1.340(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.450(7) . ?
C13 H13 0.9300 . ?
C14 N3 1.360(6) . ?
C14 C15 1.411(7) . ?
C15 C16 1.381(7) . ?
C15 C36 1.473(8) . ?
C16 N4 1.386(7) . ?
C16 C17 1.437(7) . ?
C17 C18 1.321(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.430(7) . ?
C18 H18 0.9300 . ?
C19 N4 1.393(6) . ?
C19 C20 1.409(7) . ?
C20 C42 1.523(6) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22 0.9300 . ?
C23 C24 1.3900 . ?
C23 F3 1.413(7) . ?
C24 F2 1.337(6) . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C25 F1 1.467(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.349(7) . ?
C27 C32 1.402(7) . ?
C28 C29 1.385(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.384(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.383(7) . ?
C30 N5 1.428(6) . ?
C31 C32 1.386(7) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 N6 1.292(6) . ?
C33 N5 1.338(6) . ?
C33 H33 0.9300 . ?
C34 N6 1.353(7) . ?
C34 C35 1.359(8) . ?
C34 H34 0.9300 . ?
C35 N5 1.354(7) . ?
C35 H35 0.9300 . ?
C36 C41 1.395(8) . ?
C36 C37 1.403(8) . ?
C37 C38 1.350(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.355(11) . ?
C38 F6 1.463(7) . ?
C39 C40 1.350(11) . ?
C39 F5 1.376(7) . ?
C40 F4 1.397(7) . ?
C40 C41 1.400(10) . ?
C41 H41 0.9300 . ?
C42 C43 1.349(7) . ?
C42 C47 1.385(7) . ?
C43 C44 1.381(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.362(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.381(7) . ?
C45 N7 1.427(6) . ?
C46 C47 1.365(7) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.360(7) . ?
C48 N7 1.391(6) . ?
C48 H48 0.9300 . ?
C49 N8 1.350(6) . ?
C49 H49 0.9300 . ?
C50 N8 1.328(6) . ?
C50 N7 1.336(6) . ?
C50 H50 0.9300 . ?
N6 Co1 2.277(4) 6_565 ?
N8 Co1 2.249(4) 6_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Co1 N1 90.40(18) . . ?
N4 Co1 N3 89.36(17) . . ?
N1 Co1 N3 178.82(16) . . ?
N4 Co1 N2 178.83(16) . . ?
N1 Co1 N2 89.83(18) . . ?
N3 Co1 N2 90.44(17) . . ?
N4 Co1 N8 89.28(16) . 6 ?
N1 Co1 N8 91.39(16) . 6 ?
N3 Co1 N8 87.46(16) . 6 ?
N2 Co1 N8 91.87(16) . 6 ?
N4 Co1 N6 89.67(16) . 6_566 ?
N1 Co1 N6 89.44(16) . 6_566 ?
N3 Co1 N6 91.71(16) . 6_566 ?
N2 Co1 N6 89.18(16) . 6_566 ?
N8 Co1 N6 178.67(16) 6 6_566 ?
C20 C1 N1 125.2(5) . . ?
C20 C1 C2 125.1(5) . . ?
N1 C1 C2 109.7(5) . . ?
C3 C2 C1 108.5(5) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
C2 C3 C4 106.3(6) . . ?
C2 C3 H3 126.9 . . ?
C4 C3 H3 126.9 . . ?
C5 C4 N1 126.2(5) . . ?
C5 C4 C3 124.2(6) . . ?
N1 C4 C3 109.6(5) . . ?
C4 C5 C6 123.5(6) . . ?
C4 C5 C21 118.0(5) . . ?
C6 C5 C21 118.3(5) . . ?
N2 C6 C5 126.0(5) . . ?
N2 C6 C7 110.8(5) . . ?
C5 C6 C7 123.2(6) . . ?
C8 C7 C6 105.9(6) . . ?
C8 C7 H7 127.0 . . ?
C6 C7 H7 127.0 . . ?
C7 C8 C9 108.1(5) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
N2 C9 C10 125.7(5) . . ?
N2 C9 C8 110.0(5) . . ?
C10 C9 C8 124.2(5) . . ?
C9 C10 C11 123.7(4) . . ?
C9 C10 C27 117.2(5) . . ?
C11 C10 C27 119.0(5) . . ?
N3 C11 C10 126.6(5) . . ?
N3 C11 C12 108.7(5) . . ?
C10 C11 C12 124.7(5) . . ?
C13 C12 C11 109.1(5) . . ?
C13 C12 H12 125.4 . . ?
C11 C12 H12 125.4 . . ?
C12 C13 C14 105.3(5) . . ?
C12 C13 H13 127.3 . . ?
C14 C13 H13 127.3 . . ?
N3 C14 C15 125.3(5) . . ?
N3 C14 C13 110.9(4) . . ?
C15 C14 C13 123.7(5) . . ?
C16 C15 C14 122.8(5) . . ?
C16 C15 C36 119.4(5) . . ?
C14 C15 C36 117.8(5) . . ?
C15 C16 N4 125.8(5) . . ?
C15 C16 C17 124.2(5) . . ?
N4 C16 C17 110.0(4) . . ?
C18 C17 C16 107.5(5) . . ?
C18 C17 H17 126.3 . . ?
C16 C17 H17 126.3 . . ?
C17 C18 C19 108.2(5) . . ?
C17 C18 H18 125.9 . . ?
C19 C18 H18 125.9 . . ?
N4 C19 C20 124.2(5) . . ?
N4 C19 C18 109.7(5) . . ?
C20 C19 C18 126.1(5) . . ?
C1 C20 C19 125.6(4) . . ?
C1 C20 C42 120.0(5) . . ?
C19 C20 C42 114.4(5) . . ?
C22 C21 C26 120.0 . . ?
C22 C21 C5 120.0(6) . . ?
C26 C21 C5 120.0(6) . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 F3 118.2(7) . . ?
C24 C23 F3 121.7(7) . . ?
F2 C24 C25 131.3(8) . . ?
F2 C24 C23 108.7(8) . . ?
C25 C24 C23 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 F1 141.3(8) . . ?
C24 C25 F1 98.7(8) . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C28 C27 C32 118.6(4) . . ?
C28 C27 C10 121.1(5) . . ?
C32 C27 C10 120.3(5) . . ?
C27 C28 C29 122.1(5) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C30 C29 C28 119.5(5) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C31 C30 C29 119.3(4) . . ?
C31 C30 N5 120.8(5) . . ?
C29 C30 N5 119.8(5) . . ?
C30 C31 C32 120.2(5) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C27 120.1(5) . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?
N6 C33 N5 112.5(5) . . ?
N6 C33 H33 123.7 . . ?
N5 C33 H33 123.7 . . ?
N6 C34 C35 110.8(5) . . ?
N6 C34 H34 124.6 . . ?
C35 C34 H34 124.6 . . ?
N5 C35 C34 104.9(5) . . ?
N5 C35 H35 127.6 . . ?
C34 C35 H35 127.6 . . ?
C41 C36 C37 118.1(6) . . ?
C41 C36 C15 121.5(6) . . ?
C37 C36 C15 120.4(5) . . ?
C38 C37 C36 125.9(7) . . ?
C38 C37 H37 117.0 . . ?
C36 C37 H37 117.0 . . ?
C37 C38 C39 114.1(7) . . ?
C37 C38 F6 124.6(8) . . ?
C39 C38 F6 121.3(8) . . ?
C40 C39 C38 123.7(7) . . ?
C40 C39 F5 112.2(9) . . ?
C38 C39 F5 124.1(8) . . ?
C39 C40 F4 123.6(8) . . ?
C39 C40 C41 122.5(7) . . ?
F4 C40 C41 113.7(8) . . ?
C36 C41 C40 115.4(7) . . ?
C36 C41 H41 122.3 . . ?
C40 C41 H41 122.3 . . ?
C43 C42 C47 117.6(5) . . ?
C43 C42 C20 121.3(4) . . ?
C47 C42 C20 121.1(5) . . ?
C42 C43 C44 122.5(5) . . ?
C42 C43 H43 118.8 . . ?
C44 C43 H43 118.8 . . ?
C45 C44 C43 119.2(5) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 119.6(5) . . ?
C44 C45 N7 120.5(5) . . ?
C46 C45 N7 119.9(5) . . ?
C47 C46 C45 119.7(5) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C42 121.2(5) . . ?
C46 C47 H47 119.4 . . ?
C42 C47 H47 119.4 . . ?
C49 C48 N7 104.3(5) . . ?
C49 C48 H48 127.8 . . ?
N7 C48 H48 127.8 . . ?
N8 C49 C48 112.6(4) . . ?
N8 C49 H49 123.7 . . ?
C48 C49 H49 123.7 . . ?
N8 C50 N7 113.3(4) . . ?
N8 C50 H50 123.3 . . ?
N7 C50 H50 123.3 . . ?
C4 N1 C1 105.9(4) . . ?
C4 N1 Co1 126.9(3) . . ?
C1 N1 Co1 127.2(4) . . ?
C6 N2 C9 105.1(5) . . ?
C6 N2 Co1 127.3(3) . . ?
C9 N2 Co1 127.5(4) . . ?
C14 N3 C11 105.9(4) . . ?
C14 N3 Co1 128.3(3) . . ?
C11 N3 Co1 125.8(4) . . ?
C16 N4 C19 104.6(4) . . ?
C16 N4 Co1 128.1(3) . . ?
C19 N4 Co1 127.2(4) . . ?
C33 N5 C35 107.1(4) . . ?
C33 N5 C30 128.1(4) . . ?
C35 N5 C30 124.9(5) . . ?
C33 N6 C34 104.7(4) . . ?
C33 N6 Co1 128.1(3) . 6_565 ?
C34 N6 Co1 126.9(3) . 6_565 ?
C50 N7 C48 106.3(4) . . ?
C50 N7 C45 127.3(4) . . ?
C48 N7 C45 126.2(4) . . ?
C50 N8 C49 103.4(4) . . ?
C50 N8 Co1 128.2(3) . 6_556 ?
C49 N8 Co1 127.6(3) . 6_556 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.23
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.186
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.128
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1474706'
_audit_update_record             
;
2016-04-16 deposited with the CCDC.
2016-12-09 downloaded from the CCDC.
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.337 1437 464 ' '
2 0.500 0.000 0.313 1437 464 ' '
3 0.123 0.046 0.133 15 3 ' '
4 0.877 0.045 0.367 15 2 ' '
5 0.377 0.454 0.867 15 2 ' '
6 0.623 0.454 0.633 14 3 ' '
7 0.377 0.545 0.367 15 2 ' '
8 0.623 0.546 0.133 15 3 ' '
9 0.123 0.954 0.633 14 3 ' '
10 0.877 0.954 0.867 15 2 ' '
_platon_squeeze_details          
;
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H48 Co N8'
_chemical_formula_weight         915.97

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'
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'

_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                   36.843(8)
_cell_length_b                   15.898(3)
_cell_length_c                   20.661(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.869(5)
_cell_angle_gamma                90.00
_cell_volume                     11231(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3832
_exptl_absorpt_coefficient_mu    0.346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9563
_exptl_absorpt_correction_T_max  0.9695
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29020
_diffrn_reflns_av_R_equivalents  0.1418
_diffrn_reflns_av_sigmaI/netI    0.2381
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         25.50
_reflns_number_total             10431
_reflns_number_gt                3390
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0647P)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         10431
_refine_ls_number_parameters     609
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.1793
_refine_ls_R_factor_gt           0.0735
_refine_ls_wR_factor_ref         0.1910
_refine_ls_wR_factor_gt          0.1621
_refine_ls_goodness_of_fit_ref   0.774
_refine_ls_restrained_S_all      0.792
_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 0.30099(2) 0.25232(5) 0.28017(3) 0.0387(2) Uani 1 1 d . . .
C1 C 0.26731(17) 0.3245(3) 0.3809(3) 0.0384(13) Uani 1 1 d U . .
C2 C 0.23050(16) 0.3530(3) 0.3827(3) 0.0475(15) Uani 1 1 d U . .
H2 H 0.2270 0.3815 0.4193 0.057 Uiso 1 1 calc R . .
C3 C 0.20298(17) 0.3317(3) 0.3236(3) 0.0502(16) Uani 1 1 d . . .
H3 H 0.1764 0.3428 0.3104 0.060 Uiso 1 1 calc R . .
C4 C 0.22113(17) 0.2882(3) 0.2827(3) 0.0410(13) Uani 1 1 d U . .
N1 N 0.26090(13) 0.2848(2) 0.3180(2) 0.0394(11) Uani 1 1 d U . .
C5 C 0.20075(16) 0.2485(4) 0.2182(3) 0.0430(13) Uani 1 1 d . . .
C6 C 0.21930(17) 0.2110(3) 0.1780(3) 0.0426(14) Uani 1 1 d U . .
C7 C 0.19920(18) 0.1657(3) 0.1150(3) 0.0520(16) Uani 1 1 d . . .
H7 H 0.1725 0.1559 0.0941 0.062 Uiso 1 1 calc R . .
C8 C 0.22795(18) 0.1398(3) 0.0917(3) 0.0553(16) Uani 1 1 d U . .
H8 H 0.2243 0.1077 0.0521 0.066 Uiso 1 1 calc R . .
C9 C 0.26412(18) 0.1709(3) 0.1391(3) 0.0449(15) Uani 1 1 d U . .
N2 N 0.25914(13) 0.2129(2) 0.1936(2) 0.0390(11) Uani 1 1 d U . .
C10 C 0.29875(19) 0.1611(3) 0.1302(3) 0.0432(14) Uani 1 1 d U . .
C11 C 0.33458(18) 0.1890(3) 0.1767(3) 0.0446(15) Uani 1 1 d . . .
C12 C 0.37122(19) 0.1894(4) 0.1648(3) 0.069(2) Uani 1 1 d . . .
H12 H 0.3746 0.1687 0.1253 0.082 Uiso 1 1 calc R . .
C13 C 0.3994(2) 0.2247(4) 0.2203(3) 0.077(2) Uani 1 1 d . . .
H13 H 0.4254 0.2339 0.2267 0.093 Uiso 1 1 calc R . .
C14 C 0.38002(17) 0.2448(4) 0.2672(3) 0.0515(15) Uani 1 1 d U . .
N3 N 0.34080(13) 0.2264(2) 0.2404(2) 0.0427(12) Uani 1 1 d U . .
C15 C 0.39986(18) 0.2815(3) 0.3329(3) 0.0525(16) Uani 1 1 d . . .
C16 C 0.38172(18) 0.2963(4) 0.3806(3) 0.0510(16) Uani 1 1 d . . .
C17 C 0.40243(19) 0.3188(4) 0.4516(3) 0.069(2) Uani 1 1 d U . .
H17 H 0.4294 0.3238 0.4737 0.083 Uiso 1 1 calc R . .
C18 C 0.37580(18) 0.3315(4) 0.4810(3) 0.0611(18) Uani 1 1 d U . .
H18 H 0.3809 0.3470 0.5270 0.073 Uiso 1 1 calc R . .
C19 C 0.33893(18) 0.3169(3) 0.4289(3) 0.0430(15) Uani 1 1 d . . .
N4 N 0.34245(13) 0.2898(2) 0.3678(2) 0.0378(11) Uani 1 1 d . . .
C20 C 0.30317(17) 0.3344(3) 0.4342(3) 0.0408(14) Uani 1 1 d U . .
C21 C 0.15696(16) 0.2468(4) 0.1928(3) 0.0502(15) Uani 1 1 d . . .
C22 C 0.1330(2) 0.2831(4) 0.1307(4) 0.080(2) Uani 1 1 d . . .
H22 H 0.1444 0.3082 0.1023 0.096 Uiso 1 1 calc R . .
C23 C 0.0921(2) 0.2836(5) 0.1089(4) 0.097(2) Uani 1 1 d U . .
H23 H 0.0773 0.3103 0.0674 0.117 Uiso 1 1 calc R . .
C24 C 0.0737(2) 0.2458(6) 0.1473(5) 0.093(2) Uani 1 1 d U . .
C25 C 0.0970(2) 0.2097(5) 0.2082(5) 0.103(3) Uani 1 1 d U . .
H25 H 0.0851 0.1832 0.2352 0.124 Uiso 1 1 calc R . .
C26 C 0.1380(2) 0.2101(4) 0.2326(4) 0.083(2) Uani 1 1 d . . .
H26 H 0.1525 0.1858 0.2754 0.100 Uiso 1 1 calc R . .
C27 C 0.0296(3) 0.2508(10) 0.1271(8) 0.174(4) Uani 1 1 d U . .
C28 C 0.0147(3) 0.1688(8) 0.1196(8) 0.280(7) Uani 1 1 d U . .
H28A H 0.0283 0.1373 0.1613 0.420 Uiso 1 1 calc R . .
H28B H 0.0182 0.1421 0.0806 0.420 Uiso 1 1 calc R . .
H28C H -0.0127 0.1708 0.1118 0.420 Uiso 1 1 calc R . .
C29 C 0.0084(3) 0.3040(8) 0.0592(7) 0.219(5) Uani 1 1 d U . .
H29A H 0.0157 0.2833 0.0221 0.329 Uiso 1 1 calc R . .
H29B H 0.0159 0.3620 0.0680 0.329 Uiso 1 1 calc R . .
H29C H -0.0194 0.2992 0.0460 0.329 Uiso 1 1 calc R . .
C30 C 0.0178(3) 0.3019(9) 0.1801(7) 0.241(6) Uani 1 1 d U . .
H30A H -0.0097 0.3137 0.1605 0.362 Uiso 1 1 calc R . .
H30B H 0.0321 0.3538 0.1906 0.362 Uiso 1 1 calc R . .
H30C H 0.0237 0.2698 0.2222 0.362 Uiso 1 1 calc R . .
C31 C 0.29922(16) 0.1151(4) 0.0656(3) 0.0434(15) Uani 1 1 d . . .
C32 C 0.31331(19) 0.0343(4) 0.0714(3) 0.068(2) Uani 1 1 d . . .
H32 H 0.3221 0.0083 0.1149 0.081 Uiso 1 1 calc R . .
C33 C 0.3149(2) -0.0099(4) 0.0146(3) 0.074(2) Uani 1 1 d . . .
H33 H 0.3243 -0.0647 0.0196 0.089 Uiso 1 1 calc R . .
C34 C 0.30208(17) 0.0298(4) -0.0498(3) 0.0500(16) Uani 1 1 d U . .
C35 C 0.28874(18) 0.1101(4) -0.0557(3) 0.0576(17) Uani 1 1 d U . .
H35 H 0.2804 0.1371 -0.0987 0.069 Uiso 1 1 calc R . .
C36 C 0.28751(17) 0.1514(3) 0.0019(3) 0.0548(16) Uani 1 1 d . . .
H36 H 0.2783 0.2064 -0.0032 0.066 Uiso 1 1 calc R . .
C37 C 0.30412(16) -0.1019(4) -0.1165(3) 0.0528(16) Uani 1 1 d U . .
H37 H 0.3046 -0.1404 -0.0823 0.063 Uiso 1 1 calc R . .
C38 C 0.3047(2) -0.0478(4) -0.2104(3) 0.082(2) Uani 1 1 d . . .
H38 H 0.3058 -0.0430 -0.2545 0.098 Uiso 1 1 calc R . .
C39 C 0.3034(2) 0.0191(4) -0.1699(3) 0.074(2) Uani 1 1 d U . .
H39 H 0.3028 0.0759 -0.1810 0.089 Uiso 1 1 calc R . .
N5 N 0.30320(14) -0.0160(3) -0.1091(2) 0.0510(13) Uani 1 1 d U . .
N6 N 0.30425(14) -0.1228(3) -0.1780(2) 0.0494(13) Uani 1 1 d U . .
C40 C 0.44110(19) 0.3101(5) 0.3528(3) 0.0639(18) Uani 1 1 d U . .
C41 C 0.47204(19) 0.2544(5) 0.3644(4) 0.088(2) Uani 1 1 d U . .
H41 H 0.4672 0.1969 0.3596 0.106 Uiso 1 1 calc R . .
C42 C 0.5104(2) 0.2845(5) 0.3834(4) 0.094(3) Uani 1 1 d U . .
H42 H 0.5305 0.2462 0.3898 0.113 Uiso 1 1 calc R . .
C43 C 0.5190(2) 0.3672(5) 0.3928(4) 0.091(3) Uani 1 1 d U . .
C44 C 0.4880(3) 0.4228(5) 0.3820(5) 0.126(4) Uani 1 1 d . . .
H44 H 0.4925 0.4803 0.3881 0.151 Uiso 1 1 calc R . .
C45 C 0.4500(2) 0.3905(5) 0.3620(5) 0.109(3) Uani 1 1 d . . .
H45 H 0.4297 0.4285 0.3547 0.131 Uiso 1 1 calc R . .
C46 C 0.5603(3) 0.4020(7) 0.4157(7) 0.145(4) Uani 1 1 d U . .
C47 C 0.5629(3) 0.4481(8) 0.3538(7) 0.239(6) Uani 1 1 d U . .
H47A H 0.5892 0.4450 0.3550 0.358 Uiso 1 1 calc R . .
H47B H 0.5558 0.5059 0.3553 0.358 Uiso 1 1 calc R . .
H47C H 0.5454 0.4226 0.3115 0.358 Uiso 1 1 calc R . .
C48 C 0.5700(3) 0.4579(8) 0.4846(7) 0.241(6) Uani 1 1 d U . .
H48A H 0.5978 0.4611 0.5088 0.362 Uiso 1 1 calc R . .
H48B H 0.5583 0.4327 0.5144 0.362 Uiso 1 1 calc R . .
H48C H 0.5596 0.5135 0.4718 0.362 Uiso 1 1 calc R . .
C49 C 0.5920(2) 0.3375(6) 0.4356(5) 0.140(3) Uani 1 1 d U . .
H49A H 0.5886 0.3014 0.3964 0.210 Uiso 1 1 calc R . .
H49B H 0.5910 0.3045 0.4738 0.210 Uiso 1 1 calc R . .
H49C H 0.6170 0.3650 0.4493 0.210 Uiso 1 1 calc R . .
C50 C 0.30511(15) 0.3783(4) 0.5000(3) 0.0419(14) Uani 1 1 d U . .
C51 C 0.29022(17) 0.3412(4) 0.5459(3) 0.0544(16) Uani 1 1 d U . .
H51 H 0.2808 0.2863 0.5376 0.065 Uiso 1 1 calc R . .
C52 C 0.28900(17) 0.3830(4) 0.6028(3) 0.0512(16) Uani 1 1 d . . .
H52 H 0.2790 0.3566 0.6327 0.061 Uiso 1 1 calc R . .
C53 C 0.30270(15) 0.4647(3) 0.6159(3) 0.0395(14) Uani 1 1 d . . .
C54 C 0.31858(16) 0.5014(3) 0.5723(3) 0.0494(16) Uani 1 1 d . . .
H54 H 0.3290 0.5554 0.5818 0.059 Uiso 1 1 calc R . .
C55 C 0.31918(16) 0.4588(4) 0.5144(3) 0.0507(16) Uani 1 1 d . . .
H55 H 0.3293 0.4852 0.4847 0.061 Uiso 1 1 calc R . .
C56 C 0.2977(2) 0.4768(4) 0.7329(3) 0.080(2) Uani 1 1 d . . .
H56 H 0.2962 0.4202 0.7431 0.096 Uiso 1 1 calc R . .
C57 C 0.2966(2) 0.5430(4) 0.7723(3) 0.076(2) Uani 1 1 d . . .
H57 H 0.2941 0.5392 0.8154 0.091 Uiso 1 1 calc R . .
C58 C 0.30251(16) 0.5935(3) 0.6830(3) 0.0473(16) Uani 1 1 d U . .
H58 H 0.3051 0.6316 0.6508 0.057 Uiso 1 1 calc R . .
N7 N 0.30160(13) 0.5098(3) 0.6741(2) 0.0458(12) Uani 1 1 d U . .
N8 N 0.29949(14) 0.6159(3) 0.7412(2) 0.0499(13) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N3 1.973(4) . ?
Co1 N4 1.976(4) . ?
Co1 N2 1.979(4) . ?
Co1 N1 1.980(4) . ?
Co1 N6 2.219(4) 6_556 ?
Co1 N8 2.238(4) 6_565 ?
C1 C20 1.378(7) . ?
C1 N1 1.384(6) . ?
C1 C2 1.444(7) . ?
C2 C3 1.309(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.435(6) . ?
C3 H3 0.9300 . ?
C4 N1 1.373(6) . ?
C4 C5 1.411(7) . ?
C5 C6 1.392(7) . ?
C5 C21 1.499(7) . ?
C6 N2 1.381(6) . ?
C6 C7 1.429(7) . ?
C7 C8 1.379(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.417(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.364(7) . ?
C9 N2 1.378(6) . ?
C10 C11 1.385(7) . ?
C10 C31 1.527(7) . ?
C11 N3 1.384(6) . ?
C11 C12 1.459(7) . ?
C12 C13 1.348(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.438(6) . ?
C13 H13 0.9300 . ?
C14 N3 1.373(6) . ?
C14 C15 1.405(7) . ?
C15 C16 1.401(7) . ?
C15 C40 1.490(8) . ?
C16 N4 1.374(6) . ?
C16 C17 1.425(7) . ?
C17 C18 1.348(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.404(7) . ?
C18 H18 0.9300 . ?
C19 N4 1.385(6) . ?
C19 C20 1.391(7) . ?
C20 C50 1.506(7) . ?
C21 C22 1.383(8) . ?
C21 C26 1.389(7) . ?
C22 C23 1.403(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.361(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.357(10) . ?
C24 C27 1.519(11) . ?
C25 C26 1.405(9) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.402(14) . ?
C27 C30 1.552(15) . ?
C27 C29 1.574(15) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C36 1.354(7) . ?
C31 C32 1.374(7) . ?
C32 C33 1.387(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.386(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.357(7) . ?
C34 N5 1.439(6) . ?
C35 C36 1.375(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 N6 1.316(6) . ?
C37 N5 1.375(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.364(7) . ?
C38 N6 1.371(7) . ?
C38 H38 0.9300 . ?
C39 N5 1.378(6) . ?
C39 H39 0.9300 . ?
N6 Co1 2.219(4) 6 ?
C40 C45 1.315(8) . ?
C40 C41 1.392(8) . ?
C41 C42 1.402(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.350(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.395(9) . ?
C43 C46 1.520(10) . ?
C44 C45 1.401(9) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C49 1.493(12) . ?
C46 C47 1.508(13) . ?
C46 C48 1.600(13) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C55 1.371(7) . ?
C50 C51 1.391(6) . ?
C51 C52 1.365(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.383(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.373(6) . ?
C53 N7 1.413(6) . ?
C54 C55 1.382(6) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 C57 1.342(7) . ?
C56 N7 1.378(6) . ?
C56 H56 0.9300 . ?
C57 N8 1.349(6) . ?
C57 H57 0.9300 . ?
C58 N8 1.297(6) . ?
C58 N7 1.343(6) . ?
C58 H58 0.9300 . ?
N8 Co1 2.238(4) 6_566 ?

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
N3 Co1 N4 90.20(18) . . ?
N3 Co1 N2 90.42(18) . . ?
N4 Co1 N2 178.77(17) . . ?
N3 Co1 N1 176.79(17) . . ?
N4 Co1 N1 89.74(18) . . ?
N2 Co1 N1 89.70(18) . . ?
N3 Co1 N6 91.59(16) . 6_556 ?
N4 Co1 N6 90.68(16) . 6_556 ?
N2 Co1 N6 88.23(17) . 6_556 ?
N1 Co1 N6 91.62(16) . 6_556 ?
N3 Co1 N8 88.15(16) . 6_565 ?
N4 Co1 N8 87.40(17) . 6_565 ?
N2 Co1 N8 93.69(17) . 6_565 ?
N1 Co1 N8 88.64(16) . 6_565 ?
N6 Co1 N8 178.06(19) 6_556 6_565 ?
C20 C1 N1 125.5(5) . . ?
C20 C1 C2 125.0(5) . . ?
N1 C1 C2 109.5(5) . . ?
C3 C2 C1 107.6(5) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
C2 C3 C4 107.8(5) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
N1 C4 C5 124.8(5) . . ?
N1 C4 C3 110.2(5) . . ?
C5 C4 C3 124.8(5) . . ?
C4 N1 C1 104.8(4) . . ?
C4 N1 Co1 127.3(3) . . ?
C1 N1 Co1 126.8(4) . . ?
C6 C5 C4 123.3(5) . . ?
C6 C5 C21 119.1(5) . . ?
C4 C5 C21 117.6(5) . . ?
N2 C6 C5 124.5(5) . . ?
N2 C6 C7 111.7(5) . . ?
C5 C6 C7 123.8(5) . . ?
C8 C7 C6 105.3(5) . . ?
C8 C7 H7 127.4 . . ?
C6 C7 H7 127.4 . . ?
C7 C8 C9 107.5(5) . . ?
C7 C8 H8 126.2 . . ?
C9 C8 H8 126.2 . . ?
C10 C9 N2 125.5(5) . . ?
C10 C9 C8 123.6(5) . . ?
N2 C9 C8 110.9(5) . . ?
C9 N2 C6 104.6(5) . . ?
C9 N2 Co1 126.6(4) . . ?
C6 N2 Co1 128.4(4) . . ?
C9 C10 C11 124.6(5) . . ?
C9 C10 C31 119.2(5) . . ?
C11 C10 C31 116.2(5) . . ?
N3 C11 C10 125.1(5) . . ?
N3 C11 C12 108.8(5) . . ?
C10 C11 C12 126.0(5) . . ?
C13 C12 C11 109.0(5) . . ?
C13 C12 H12 125.5 . . ?
C11 C12 H12 125.5 . . ?
C12 C13 C14 104.4(5) . . ?
C12 C13 H13 127.8 . . ?
C14 C13 H13 127.8 . . ?
N3 C14 C15 124.7(5) . . ?
N3 C14 C13 113.1(5) . . ?
C15 C14 C13 122.2(5) . . ?
C14 N3 C11 104.6(4) . . ?
C14 N3 Co1 128.4(4) . . ?
C11 N3 Co1 126.9(4) . . ?
C16 C15 C14 122.4(5) . . ?
C16 C15 C40 117.3(5) . . ?
C14 C15 C40 120.2(5) . . ?
N4 C16 C15 126.6(5) . . ?
N4 C16 C17 109.8(5) . . ?
C15 C16 C17 123.6(6) . . ?
C18 C17 C16 107.6(6) . . ?
C18 C17 H17 126.2 . . ?
C16 C17 H17 126.2 . . ?
C17 C18 C19 106.7(5) . . ?
C17 C18 H18 126.6 . . ?
C19 C18 H18 126.6 . . ?
N4 C19 C20 123.2(5) . . ?
N4 C19 C18 111.1(5) . . ?
C20 C19 C18 125.5(5) . . ?
C16 N4 C19 104.5(5) . . ?
C16 N4 Co1 126.7(4) . . ?
C19 N4 Co1 128.8(4) . . ?
C1 C20 C19 124.6(5) . . ?
C1 C20 C50 118.9(5) . . ?
C19 C20 C50 115.9(5) . . ?
C22 C21 C26 115.8(6) . . ?
C22 C21 C5 123.4(5) . . ?
C26 C21 C5 120.8(5) . . ?
C21 C22 C23 122.6(7) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 H22 118.7 . . ?
C24 C23 C22 121.3(8) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C23 116.4(8) . . ?
C25 C24 C27 121.4(9) . . ?
C23 C24 C27 122.0(9) . . ?
C24 C25 C26 123.8(8) . . ?
C24 C25 H25 118.1 . . ?
C26 C25 H25 118.1 . . ?
C21 C26 C25 120.0(7) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C24 108.5(11) . . ?
C28 C27 C30 111.2(12) . . ?
C24 C27 C30 112.6(11) . . ?
C28 C27 C29 110.9(13) . . ?
C24 C27 C29 113.6(10) . . ?
C30 C27 C29 99.9(10) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 117.1(5) . . ?
C36 C31 C10 122.9(5) . . ?
C32 C31 C10 119.9(5) . . ?
C31 C32 C33 122.3(6) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C34 C33 C32 118.4(6) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C35 C34 C33 119.8(5) . . ?
C35 C34 N5 121.5(5) . . ?
C33 C34 N5 118.7(6) . . ?
C34 C35 C36 119.9(5) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 122.5(6) . . ?
C31 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
N6 C37 N5 111.6(5) . . ?
N6 C37 H37 124.2 . . ?
N5 C37 H37 124.2 . . ?
C39 C38 N6 111.7(5) . . ?
C39 C38 H38 124.2 . . ?
N6 C38 H38 124.2 . . ?
C38 C39 N5 104.9(5) . . ?
C38 C39 H39 127.6 . . ?
N5 C39 H39 127.6 . . ?
C37 N5 C39 106.9(5) . . ?
C37 N5 C34 127.4(5) . . ?
C39 N5 C34 125.7(5) . . ?
C37 N6 C38 104.8(5) . . ?
C37 N6 Co1 126.3(4) . 6 ?
C38 N6 Co1 128.8(4) . 6 ?
C45 C40 C41 116.7(7) . . ?
C45 C40 C15 120.7(7) . . ?
C41 C40 C15 122.6(6) . . ?
C40 C41 C42 120.4(7) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C43 C42 C41 122.1(7) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C42 C43 C44 117.3(7) . . ?
C42 C43 C46 123.6(8) . . ?
C44 C43 C46 119.1(8) . . ?
C43 C44 C45 119.0(7) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C40 C45 C44 124.5(8) . . ?
C40 C45 H45 117.8 . . ?
C44 C45 H45 117.8 . . ?
C49 C46 C47 106.1(8) . . ?
C49 C46 C43 115.3(9) . . ?
C47 C46 C43 106.5(10) . . ?
C49 C46 C48 104.2(10) . . ?
C47 C46 C48 114.9(10) . . ?
C43 C46 C48 110.1(7) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C55 C50 C51 117.5(5) . . ?
C55 C50 C20 121.0(5) . . ?
C51 C50 C20 121.3(5) . . ?
C52 C51 C50 121.8(6) . . ?
C52 C51 H51 119.1 . . ?
C50 C51 H51 119.1 . . ?
C51 C52 C53 120.0(5) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 119.0(5) . . ?
C54 C53 N7 119.8(5) . . ?
C52 C53 N7 121.2(5) . . ?
C53 C54 C55 120.5(5) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C50 C55 C54 121.3(5) . . ?
C50 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C57 C56 N7 105.9(6) . . ?
C57 C56 H56 127.1 . . ?
N7 C56 H56 127.1 . . ?
C56 C57 N8 111.0(5) . . ?
C56 C57 H57 124.5 . . ?
N8 C57 H57 124.5 . . ?
N8 C58 N7 113.1(5) . . ?
N8 C58 H58 123.5 . . ?
N7 C58 H58 123.5 . . ?
C58 N7 C56 105.2(4) . . ?
C58 N7 C53 127.7(5) . . ?
C56 N7 C53 127.0(5) . . ?
C58 N8 C57 104.9(5) . . ?
C58 N8 Co1 126.2(4) . 6_566 ?
C57 N8 Co1 128.9(4) . 6_566 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.066
