# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1040560'
_audit_update_record             
;
2015-01-29 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H40 Co N8 O6'
_chemical_formula_sum            'C56 H40 Co N8 O6'
_chemical_formula_weight         979.89

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pbcm '
_symmetry_space_group_name_hall  ' -P 2c 2b  '

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

_cell_length_a                   20.7677(15)
_cell_length_b                   11.7553(9)
_cell_length_c                   28.509(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6959.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    2977
_cell_measurement_theta_min      2.427
_cell_measurement_theta_max      27.659

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.935
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2028
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9286
_exptl_absorpt_correction_T_max  0.9444
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36797
_diffrn_reflns_av_R_equivalents  0.0129
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         0.98
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7005
_reflns_number_gt                6410
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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. 
;
# 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 0.500 -0.184 0.023 2924 105 ' '

_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)+(0.0700P)²+1.9900P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constra
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7005
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1238
_refine_ls_wR_factor_gt          0.1235
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
C1 C 0.73777(7) 0.67835(13) 0.82101(5) 0.0421(3) Uani 1 1 d . . .
H1 H 0.7182 0.7445 0.8102 0.051 Uiso 1 1 calc R . .
C2 C 0.70597(7) 0.60903(13) 0.85276(5) 0.0434(3) Uani 1 1 d . . .
H2 H 0.6650 0.6283 0.8633 0.052 Uiso 1 1 calc R . .
C3 C 0.73579(7) 0.51023(13) 0.86881(5) 0.0443(3) Uani 1 1 d . . .
C4 C 0.79719(6) 0.48154(12) 0.85312(5) 0.0347(3) Uani 1 1 d . . .
H4 H 0.8170 0.4157 0.8640 0.042 Uiso 1 1 calc R . .
C5 C 0.82863(8) 0.55058(13) 0.82142(5) 0.0450(3) Uani 1 1 d . . .
H5 H 0.8696 0.5313 0.8109 0.054 Uiso 1 1 calc R . .
C6 C 0.69676(7) 0.44175(13) 0.90351(5) 0.0447(3) Uani 1 1 d . . .
C7 C 0.72211(7) 0.41671(13) 0.94750(5) 0.0435(3) Uani 1 1 d . . .
H7 H 0.7629 0.4425 0.9557 0.052 Uiso 1 1 calc R . .
C8 C 0.68652(7) 0.35341(13) 0.97903(5) 0.0430(3) Uani 1 1 d . . .
H8 H 0.7033 0.3365 1.0085 0.052 Uiso 1 1 calc R . .
C9 C 0.62522(8) 0.31479(14) 0.96659(6) 0.0470(3) Uani 1 1 d . . .
C10 C 0.59991(7) 0.34013(12) 0.92255(5) 0.0419(3) Uani 1 1 d . . .
H10 H 0.5589 0.3150 0.9144 0.050 Uiso 1 1 calc R . .
C11 C 0.63577(7) 0.40261(13) 0.89104(5) 0.0425(3) Uani 1 1 d . . .
H11 H 0.6193 0.4186 0.8614 0.051 Uiso 1 1 calc R . .
C12 C 0.51745(11) 0.2500 1.0000 0.0447(5) Uani 1 2 d S . .
C13 C 0.48408(7) 0.15674(12) 0.98213(5) 0.0422(3) Uani 1 1 d . . .
H13 H 0.5064 0.0955 0.9694 0.051 Uiso 1 1 calc R . .
C14 C 0.41704(7) 0.15589(13) 0.98347(5) 0.0431(3) Uani 1 1 d . . .
H14 H 0.3946 0.0920 0.9733 0.052 Uiso 1 1 calc R . .
C15 C 0.38345(11) 0.2500 1.0000 0.0439(5) Uani 1 2 d S . .
C16 C 0.31170(11) 0.2500 1.0000 0.0444(5) Uani 1 2 d S . .
C17 C 0.27817(7) 0.27053(13) 1.04129(5) 0.0436(3) Uani 1 1 d . . .
H17 H 0.3006 0.2839 1.0690 0.052 Uiso 1 1 calc R . .
H18 H 0.1888 0.2857 1.0688 0.052 Uiso 1 1 d R . .
C18 C 0.21127(7) 0.27110(13) 1.04137(5) 0.0426(3) Uani 1 1 d . . .
C19 C 0.17756(12) 0.2500 1.0000 0.0536(6) Uani 1 2 d S . .
C20 C 0.07328(8) 0.17748(14) 0.96536(5) 0.0460(3) Uani 1 1 d . . .
C21 C 0.01847(7) 0.21945(14) 0.94280(5) 0.0422(3) Uani 1 1 d . . .
H21 H 0.0042 0.2931 0.9486 0.051 Uiso 1 1 calc R . .
C22 C -0.01382(8) 0.15063(13) 0.91206(5) 0.0476(4) Uani 1 1 d . . .
H22 H -0.0499 0.1788 0.8967 0.057 Uiso 1 1 calc R . .
C23 C 0.00584(7) 0.04007(13) 0.90327(5) 0.0437(3) Uani 1 1 d . . .
C24 C 0.06024(7) -0.00143(14) 0.92563(5) 0.0453(3) Uani 1 1 d . . .
H24 H 0.0742 -0.0753 0.9198 0.054 Uiso 1 1 calc R . .
C25 C 0.09398(8) 0.06745(12) 0.95682(6) 0.0459(3) Uani 1 1 d . . .
H25 H 0.1304 0.0396 0.9719 0.055 Uiso 1 1 calc R . .
C26 C -0.12044(8) -0.06495(12) 0.81830(5) 0.0438(3) Uani 1 1 d . . .
H26 H -0.1598 -0.0393 0.8068 0.053 Uiso 1 1 calc R . .
C27 C -0.08666(7) -0.00352(13) 0.85246(5) 0.0439(3) Uani 1 1 d . . .
H27 H -0.1049 0.0631 0.8640 0.053 Uiso 1 1 calc R . .
C28 C -0.02828(7) -0.03665(14) 0.86965(5) 0.0451(3) Uani 1 1 d . . .
C29 C -0.00261(8) -0.13504(12) 0.85272(5) 0.0443(3) Uani 1 1 d . . .
H29 H 0.0374 -0.1585 0.8638 0.053 Uiso 1 1 calc R . .
C30 C -0.03401(7) -0.20194(14) 0.81950(5) 0.0448(3) Uani 1 1 d . . .
H30 H -0.0158 -0.2697 0.8091 0.054 Uiso 1 1 calc R . .
Co1 Co 0.848071(14) 0.74539(2) 0.7500 0.04219(11) Uani 1 2 d S . .
N1 N 0.79894(6) 0.64903(12) 0.80530(5) 0.0483(3) Uani 1 1 d . . .
N2 N 0.58873(9) 0.2500 1.0000 0.0414(4) Uani 1 2 d S . .
N3 N 0.10831(9) 0.2500 1.0000 0.0455(4) Uani 1 2 d S . .
N4 N -0.09313(6) -0.16564(11) 0.80210(4) 0.0445(3) Uani 1 1 d . . .
N5 N 0.73157(9) 0.93298(15) 0.7500 0.0445(4) Uani 1 2 d S . .
N6 N 0.96078(10) 0.54962(17) 0.7500 0.0479(4) Uani 1 2 d S . .
O1 O 0.77609(7) 0.86111(13) 0.7500 0.0465(3) Uani 1 2 d S . .
O2 O 0.67449(7) 0.90229(13) 0.7500 0.0446(3) Uani 1 2 d S . .
O3 O 0.74358(7) 1.03489(12) 0.7500 0.0432(3) Uani 1 2 d S . .
O4 O 0.91762(8) 0.62461(13) 0.7500 0.0473(3) Uani 1 2 d S . .
O5 O 0.94867(7) 0.44579(14) 0.7500 0.0487(4) Uani 1 2 d S . .
O6 O 1.01830(8) 0.57589(13) 0.7500 0.0462(3) Uani 1 2 d S . .


_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
C1 C2 1.385(2) . ?
C1 N1 1.390(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.393(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(2) . ?
C3 C6 1.511(2) . ?
C4 C5 1.379(2) . ?
C4 H4 0.9300 . ?
C5 N1 1.389(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.392(2) . ?
C6 C11 1.394(2) . ?
C7 C8 1.381(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.397(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.393(2) . ?
C9 N2 1.4359(18) . ?
C10 C11 1.379(2) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.3933(19) . ?
C12 C13 1.3934(19) 3_557 ?
C12 N2 1.480(3) . ?
C13 C14 1.393(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.3902(19) . ?
C14 H14 0.9300 . ?
C15 C14 1.3901(19) 3_557 ?
C15 C16 1.490(3) . ?
C16 C17 1.3886(19) . ?
C16 C17 1.3887(19) 3_557 ?
C17 C18 1.390(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.394(2) . ?
C18 H18 0.9269 . ?
C19 C18 1.394(2) 3_557 ?
C19 N3 1.438(3) . ?
C20 C25 1.385(2) . ?
C20 C21 1.397(2) . ?
C20 N3 1.4937(17) . ?
C21 C22 1.368(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.385(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.386(2) . ?
C23 C28 1.495(2) . ?
C24 C25 1.392(2) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 N4 1.391(2) . ?
C26 C27 1.401(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.365(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.362(2) . ?
C29 C30 1.393(2) . ?
C29 H29 0.9300 . ?
C30 N4 1.391(2) . ?
C30 H30 0.9300 . ?
Co1 O1 2.0211(16) . ?
Co1 O4 2.0253(16) . ?
Co1 N4 2.1887(12) 1_665 ?
Co1 N4 2.1887(12) 6_667 ?
Co1 N1 2.1932(13) . ?
Co1 N1 2.1932(13) 6_557 ?
N2 C9 1.4359(18) 3_557 ?
N3 C20 1.4938(17) 3_557 ?
N4 Co1 2.1888(12) 1_445 ?
N5 O3 1.224(2) . ?
N5 O2 1.239(2) . ?
N5 O1 1.252(2) . ?
N6 O6 1.234(2) . ?
N6 O5 1.246(3) . ?
N6 O4 1.257(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 120.01(14) . . ?
C2 C1 H1 120.0 . . ?
N1 C1 H1 120.0 . . ?
C1 C2 C3 119.53(14) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 120.21(13) . . ?
C4 C3 C6 124.91(13) . . ?
C2 C3 C6 114.87(13) . . ?
C5 C4 C3 120.09(13) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 N1 119.79(14) . . ?
C4 C5 H5 120.1 . . ?
N1 C5 H5 120.1 . . ?
C7 C6 C11 120.27(14) . . ?
C7 C6 C3 119.98(14) . . ?
C11 C6 C3 119.75(14) . . ?
C8 C7 C6 119.86(14) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 119.83(14) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 120.20(14) . . ?
C10 C9 N2 120.80(14) . . ?
C8 C9 N2 118.99(14) . . ?
C11 C10 C9 119.81(14) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C6 120.02(14) . . ?
C10 C11 H11 120.0 . . ?
C6 C11 H11 120.0 . . ?
C13 C12 C13 120.4(2) . 3_557 ?
C13 C12 N2 119.82(10) . . ?
C13 C12 N2 119.82(10) 3_557 . ?
C14 C13 C12 119.52(15) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 120.34(15) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C14 119.8(2) 3_557 . ?
C14 C15 C16 120.12(10) 3_557 . ?
C14 C15 C16 120.12(10) . . ?
C17 C16 C17 119.8(2) . 3_557 ?
C17 C16 C15 120.09(10) . . ?
C17 C16 C15 120.08(10) 3_557 . ?
C16 C17 C18 120.24(15) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 119.99(15) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C18 119.7(2) 3_557 . ?
C18 C19 N3 120.14(11) 3_557 . ?
C18 C19 N3 120.14(11) . . ?
C25 C20 C21 120.12(14) . . ?
C25 C20 N3 119.88(14) . . ?
C21 C20 N3 119.97(14) . . ?
C22 C21 C20 119.03(15) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 121.75(15) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C24 119.17(14) . . ?
C22 C23 C28 122.85(15) . . ?
C24 C23 C28 117.97(14) . . ?
C23 C24 C25 119.96(15) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C24 119.97(15) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
N4 C26 C27 117.73(14) . . ?
N4 C26 H26 121.1 . . ?
C27 C26 H26 121.1 . . ?
C28 C27 C26 123.21(15) . . ?
C28 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
C29 C28 C27 117.57(14) . . ?
C29 C28 C23 123.65(15) . . ?
C27 C28 C23 118.65(14) . . ?
C28 C29 C30 122.48(15) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
N4 C30 C29 118.85(14) . . ?
N4 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
O1 Co1 O4 177.79(6) . . ?
O1 Co1 N4 95.22(5) . 1_665 ?
O4 Co1 N4 86.40(5) . 1_665 ?
O1 Co1 N4 95.22(5) . 6_667 ?
O4 Co1 N4 86.40(5) . 6_667 ?
N4 Co1 N4 85.46(6) 1_665 6_667 ?
O1 Co1 N1 90.20(5) . . ?
O4 Co1 N1 88.26(5) . . ?
N4 Co1 N1 91.06(5) 1_665 . ?
N4 Co1 N1 173.80(5) 6_667 . ?
O1 Co1 N1 90.20(5) . 6_557 ?
O4 Co1 N1 88.26(5) . 6_557 ?
N4 Co1 N1 173.80(5) 1_665 6_557 ?
N4 Co1 N1 91.06(5) 6_667 6_557 ?
N1 Co1 N1 91.93(8) . 6_557 ?
C5 N1 C1 120.36(12) . . ?
C5 N1 Co1 117.48(10) . . ?
C1 N1 Co1 121.91(10) . . ?
C9 N2 C9 116.30(18) . 3_557 ?
C9 N2 C12 121.85(9) . . ?
C9 N2 C12 121.85(9) 3_557 . ?
C19 N3 C20 119.14(9) . . ?
C19 N3 C20 119.14(9) . 3_557 ?
C20 N3 C20 121.72(18) . 3_557 ?
C30 N4 C26 120.14(12) . . ?
C30 N4 Co1 126.00(10) . 1_445 ?
C26 N4 Co1 113.86(10) . 1_445 ?
O3 N5 O2 118.68(18) . . ?
O3 N5 O1 120.66(18) . . ?
O2 N5 O1 120.66(18) . . ?
O6 N6 O5 116.13(18) . . ?
O6 N6 O4 120.98(19) . . ?
O5 N6 O4 122.9(2) . . ?
N5 O1 Co1 179.89(14) . . ?
N6 O4 Co1 179.99(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.1(2) . . . . ?
C1 C2 C3 C4 0.1(2) . . . . ?
C1 C2 C3 C6 179.66(14) . . . . ?
C2 C3 C4 C5 -0.3(2) . . . . ?
C6 C3 C4 C5 -179.78(14) . . . . ?
C3 C4 C5 N1 0.2(2) . . . . ?
C4 C3 C6 C7 56.3(2) . . . . ?
C2 C3 C6 C7 -123.19(17) . . . . ?
C4 C3 C6 C11 -122.84(17) . . . . ?
C2 C3 C6 C11 57.7(2) . . . . ?
C11 C6 C7 C8 -0.4(2) . . . . ?
C3 C6 C7 C8 -179.54(14) . . . . ?
C6 C7 C8 C9 0.0(2) . . . . ?
C7 C8 C9 C10 -0.1(2) . . . . ?
C7 C8 C9 N2 -179.43(13) . . . . ?
C8 C9 C10 C11 0.6(2) . . . . ?
N2 C9 C10 C11 179.92(13) . . . . ?
C9 C10 C11 C6 -1.0(2) . . . . ?
C7 C6 C11 C10 0.9(2) . . . . ?
C3 C6 C11 C10 -179.97(14) . . . . ?
C13 C12 C13 C14 -1.84(9) 3_557 . . . ?
N2 C12 C13 C14 178.16(9) . . . . ?
C12 C13 C14 C15 3.70(19) . . . . ?
C13 C14 C15 C14 -1.86(10) . . . 3_557 ?
C13 C14 C15 C16 178.14(10) . . . . ?
C14 C15 C16 C17 -55.35(10) 3_557 . . . ?
C14 C15 C16 C17 124.66(10) . . . . ?
C14 C15 C16 C17 124.65(10) 3_557 . . 3_557 ?
C14 C15 C16 C17 -55.34(10) . . . 3_557 ?
C17 C16 C17 C18 -0.29(10) 3_557 . . . ?
C15 C16 C17 C18 179.71(10) . . . . ?
C16 C17 C18 C19 0.6(2) . . . . ?
C17 C18 C19 C18 -0.29(10) . . . 3_557 ?
C17 C18 C19 N3 179.71(10) . . . . ?
C25 C20 C21 C22 -0.5(2) . . . . ?
N3 C20 C21 C22 -178.40(13) . . . . ?
C20 C21 C22 C23 1.0(2) . . . . ?
C21 C22 C23 C24 -1.0(2) . . . . ?
C21 C22 C23 C28 -179.59(14) . . . . ?
C22 C23 C24 C25 0.6(2) . . . . ?
C28 C23 C24 C25 179.26(13) . . . . ?
C21 C20 C25 C24 0.1(2) . . . . ?
N3 C20 C25 C24 178.03(14) . . . . ?
C23 C24 C25 C20 -0.2(2) . . . . ?
N4 C26 C27 C28 1.3(2) . . . . ?
C26 C27 C28 C29 -0.7(2) . . . . ?
C26 C27 C28 C23 175.27(13) . . . . ?
C22 C23 C28 C29 165.07(15) . . . . ?
C24 C23 C28 C29 -13.5(2) . . . . ?
C22 C23 C28 C27 -10.6(2) . . . . ?
C24 C23 C28 C27 170.84(14) . . . . ?
C27 C28 C29 C30 -0.8(2) . . . . ?
C23 C28 C29 C30 -176.50(14) . . . . ?
C28 C29 C30 N4 1.6(2) . . . . ?
C4 C5 N1 C1 0.1(2) . . . . ?
C4 C5 N1 Co1 -174.27(10) . . . . ?
C2 C1 N1 C5 -0.3(2) . . . . ?
C2 C1 N1 Co1 173.85(11) . . . . ?
O1 Co1 N1 C5 -179.88(12) . . . . ?
O4 Co1 N1 C5 1.70(12) . . . . ?
N4 Co1 N1 C5 -84.66(12) 1_665 . . . ?
N4 Co1 N1 C5 -28.8(5) 6_667 . . . ?
N1 Co1 N1 C5 89.91(11) 6_557 . . . ?
O1 Co1 N1 C1 5.84(12) . . . . ?
O4 Co1 N1 C1 -172.57(12) . . . . ?
N4 Co1 N1 C1 101.07(12) 1_665 . . . ?
N4 Co1 N1 C1 156.9(4) 6_667 . . . ?
N1 Co1 N1 C1 -84.37(13) 6_557 . . . ?
C10 C9 N2 C9 152.57(17) . . . 3_557 ?
C8 C9 N2 C9 -28.12(11) . . . 3_557 ?
C10 C9 N2 C12 -27.43(17) . . . . ?
C8 C9 N2 C12 151.88(11) . . . . ?
C13 C12 N2 C9 103.72(10) . . . . ?
C13 C12 N2 C9 -76.28(10) 3_557 . . . ?
C13 C12 N2 C9 -76.28(10) . . . 3_557 ?
C13 C12 N2 C9 103.72(10) 3_557 . . 3_557 ?
C18 C19 N3 C20 28.93(10) 3_557 . . . ?
C18 C19 N3 C20 -151.07(10) . . . . ?
C18 C19 N3 C20 -151.08(10) 3_557 . . 3_557 ?
C18 C19 N3 C20 28.92(10) . . . 3_557 ?
C25 C20 N3 C19 43.08(17) . . . . ?
C21 C20 N3 C19 -139.03(12) . . . . ?
C25 C20 N3 C20 -136.92(17) . . . 3_557 ?
C21 C20 N3 C20 40.97(12) . . . 3_557 ?
C29 C30 N4 C26 -0.9(2) . . . . ?
C29 C30 N4 Co1 -179.99(10) . . . 1_445 ?
C27 C26 N4 C30 -0.5(2) . . . . ?
C27 C26 N4 Co1 178.76(10) . . . 1_445 ?
O3 N5 O1 Co1 0(100) . . . . ?
O2 N5 O1 Co1 180(100) . . . . ?
O4 Co1 O1 N5 180(100) . . . . ?
N4 Co1 O1 N5 43(100) 1_665 . . . ?
N4 Co1 O1 N5 -43(100) 6_667 . . . ?
N1 Co1 O1 N5 134(100) . . . . ?
N1 Co1 O1 N5 -134(100) 6_557 . . . ?
O6 N6 O4 Co1 180(100) . . . . ?
O5 N6 O4 Co1 0(100) . . . . ?
O1 Co1 O4 N6 0(100) . . . . ?
N4 Co1 O4 N6 137(100) 1_665 . . . ?
N4 Co1 O4 N6 -137(100) 6_667 . . . ?
N1 Co1 O4 N6 46(100) . . . . ?
N1 Co1 O4 N6 -46(100) 6_557 . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.063
####################################################################### 
# 
# 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 1040561'
_audit_update_record             
;
2015-01-29 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H58 Co2 N6 O9'
_chemical_formula_sum            'C84 H58 Co2 N6 O9'
_chemical_formula_weight         1413.22

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '
_symmetry_space_group_name_hall  '-C 2yc   '

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

_cell_length_a                   22.2737(18)
_cell_length_b                   29.146(2)
_cell_length_c                   13.8719(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.451(2)
_cell_angle_gamma                90.00
_cell_volume                     8542.6(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3684
_cell_measurement_theta_min      2.307
_cell_measurement_theta_max      24.035

_exptl_crystal_description       prismatic
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2920
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_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            21281
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7552
_reflns_number_gt                4943
_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. 
;

# 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 0.000 -0.012 1129 190 ' '
2 0.500 0.500 -0.001 1129 190 ' '
3 0.726 0.206 0.190 16 1 ' '
4 0.226 0.706 0.190 16 1 ' '
5 0.273 0.206 0.310 16 1 ' '
6 0.773 0.706 0.310 16 1 ' '
7 0.226 0.294 0.690 16 1 ' '
8 0.726 0.794 0.690 16 1 ' '
9 0.773 0.294 0.810 16 1 ' '
10 0.273 0.794 0.810 16 1 ' '
_platon_squeeze_details          
;
;

_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)+(0.0928P)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    constra
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7552
_refine_ls_number_parameters     511
_refine_ls_number_restraints     378
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1572
_refine_ls_wR_factor_gt          0.1448
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.098
_refine_ls_shift/su_mean         0.007

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
C1 C 0.43070(7) 0.22577(5) 0.38894(10) 0.0501(5) Uani 1 1 d U . .
H1 H 0.4451 0.2555 0.3860 0.060 Uiso 1 1 calc R . .
C2 C 0.41850(7) 0.19875(5) 0.30347(11) 0.0512(5) Uani 1 1 d U . .
H2 H 0.4253 0.2103 0.2453 0.061 Uiso 1 1 calc R . .
C3 C 0.39627(6) 0.15456(4) 0.30390(10) 0.0413(4) Uani 1 1 d U . .
C4 C 0.38715(7) 0.14032(5) 0.39305(11) 0.0553(5) Uani 1 1 d U . .
H4 H 0.3714 0.1111 0.3970 0.066 Uiso 1 1 calc R . .
C5 C 0.40110(7) 0.16885(5) 0.47604(11) 0.0540(5) Uani 1 1 d U . .
H5 H 0.3950 0.1579 0.5352 0.065 Uiso 1 1 calc R . .
C6 C 0.38593(6) 0.12348(4) 0.21565(10) 0.0413(4) Uani 1 1 d U . .
C7 C 0.42570(6) 0.12456(4) 0.15595(10) 0.0425(4) Uani 1 1 d U . .
H7 H 0.4577 0.1465 0.1696 0.051 Uiso 1 1 calc R . .
C8 C 0.41919(6) 0.09431(4) 0.07754(10) 0.0442(4) Uani 1 1 d U . .
H8 H 0.4476 0.0953 0.0408 0.053 Uiso 1 1 calc R . .
C9 C 0.37020(6) 0.06196(4) 0.05214(10) 0.0453(4) Uani 1 1 d U A .
C10 C 0.32852(7) 0.06232(5) 0.10849(12) 0.0557(5) Uani 1 1 d U . .
H10 H 0.2943 0.0423 0.0915 0.067 Uiso 1 1 calc R . .
C11 C 0.33719(7) 0.09178(5) 0.18876(11) 0.0519(5) Uani 1 1 d U . .
H11 H 0.3094 0.0904 0.2265 0.062 Uiso 1 1 calc R . .
C12 C 0.40120(7) 0.03236(5) -0.09226(10) 0.0457(4) Uani 1 1 d U A .
C13 C 0.40623(7) 0.07209(5) -0.14424(11) 0.0541(5) Uani 1 1 d U . .
H13 H 0.3829 0.0979 -0.1389 0.065 Uiso 1 1 calc R . .
C14 C 0.44537(7) 0.07387(5) -0.20357(11) 0.0540(5) Uani 1 1 d U . .
H14 H 0.4492 0.1013 -0.2353 0.065 Uiso 1 1 calc R . .
C15 C 0.47919(7) 0.03581(4) -0.21721(10) 0.0447(4) Uani 1 1 d U . .
C16 C 0.47088(7) -0.00422(5) -0.16801(11) 0.0509(5) Uani 1 1 d U . .
H16 H 0.4912 -0.0309 -0.1777 0.061 Uiso 1 1 calc R . .
C17 C 0.43392(7) -0.00561(5) -0.10598(11) 0.0531(5) Uani 1 1 d U . .
H17 H 0.4309 -0.0328 -0.0726 0.064 Uiso 1 1 calc R . .
C18 C 0.32580(7) -0.01070(5) -0.03042(11) 0.0501(5) Uani 1 1 d U A .
C19 C 0.33677(8) -0.03963(5) 0.05172(12) 0.0639(6) Uani 1 1 d U . .
H19 H 0.3699 -0.0337 0.1109 0.077 Uiso 1 1 calc R . .
C20 C 0.29860(8) -0.07746(5) 0.04631(13) 0.0654(6) Uani 1 1 d U A .
H20 H 0.3063 -0.0968 0.1023 0.079 Uiso 1 1 calc R . .
C21 C 0.24943(7) -0.08718(5) -0.04006(12) 0.0538(4) Uani 1 1 d U . .
C22 C 0.24148(8) -0.05880(6) -0.12309(13) 0.0691(5) Uani 1 1 d U A .
H22 H 0.2096 -0.0653 -0.1835 0.083 Uiso 1 1 calc R . .
C23 C 0.27922(8) -0.02151(6) -0.11844(12) 0.0636(5) Uani 1 1 d U . .
H23 H 0.2732 -0.0033 -0.1757 0.076 Uiso 1 1 calc R A .
C24 C 0.20538(9) -0.12600(7) -0.04473(16) 0.0513(7) Uani 0.7206(12) 1 d PU A 1
C25 C 0.13916(11) -0.11593(7) -0.0777(2) 0.0686(9) Uani 0.7206(12) 1 d PU A 1
H25A H 0.1246 -0.0862 -0.0948 0.082 Uiso 0.7206(12) 1 calc PR A 1
C26 C 0.09760(10) -0.15160(7) -0.08326(19) 0.0664(8) Uani 0.7206(12) 1 d PU A 1
H26A H 0.0547 -0.1450 -0.0997 0.080 Uiso 0.7206(12) 1 calc PR A 1
N3 N 0.11670(7) -0.19677(5) -0.06561(12) 0.0469(5) Uani 0.7206(12) 1 d P . 1
C27 C 0.17613(10) -0.20279(7) -0.03728(19) 0.0639(8) Uani 0.7206(12) 1 d PU A 1
H27A H 0.1906 -0.2327 -0.0220 0.077 Uiso 0.7206(12) 1 calc PR A 1
C28 C 0.22124(10) -0.16919(8) -0.0271(2) 0.0686(8) Uani 0.7206(12) 1 d PU A 1
H28A H 0.2638 -0.1773 -0.0072 0.082 Uiso 0.7206(12) 1 calc PR A 1
C24' C 0.2063(3) -0.1266(2) -0.0480(5) 0.0642(10) Uani 0.2794(12) 1 d PU A 2
C25' C 0.1728(3) -0.1353(2) 0.0219(4) 0.0640(10) Uani 0.2794(12) 1 d PU A 2
H25B H 0.1798 -0.1170 0.0794 0.077 Uiso 0.2794(12) 1 calc PR A 2
C26' C 0.1295(3) -0.1711(2) 0.0039(4) 0.0640(10) Uani 0.2794(12) 1 d PU A 2
H26B H 0.1078 -0.1742 0.0508 0.077 Uiso 0.2794(12) 1 calc PR A 2
N3' N 0.1162(2) -0.19874(18) -0.0641(4) 0.0637(9) Uani 0.2794(12) 1 d PU . 2
C27' C 0.1611(2) -0.1987(2) -0.1227(4) 0.0633(9) Uani 0.2794(12) 1 d PU A 2
H27B H 0.1611 -0.2230 -0.1661 0.076 Uiso 0.2794(12) 1 calc PR A 2
C28' C 0.2036(3) -0.1626(2) -0.1133(4) 0.0635(10) Uani 0.2794(12) 1 d PU A 2
H28B H 0.2308 -0.1629 -0.1522 0.076 Uiso 0.2794(12) 1 calc PR A 2
C29 C 0.41341(6) 0.20771(4) 0.77274(10) 0.0424(4) Uani 1 1 d U . .
C30 C 0.35873(6) 0.20069(5) 0.81221(10) 0.0477(4) Uani 1 1 d U . .
C31 C 0.29734(8) 0.20303(8) 0.75159(13) 0.0937(5) Uani 1 1 d U . .
H31 H 0.2883 0.2076 0.6821 0.112 Uiso 1 1 calc R . .
C32 C 0.24837(8) 0.19872(8) 0.79182(13) 0.0981(5) Uani 1 1 d U . .
H32 H 0.2069 0.2001 0.7483 0.118 Uiso 1 1 calc R . .
C33 C 0.25864(7) 0.19246(6) 0.89374(11) 0.0613(4) Uani 1 1 d U . .
C34 C 0.32002(7) 0.18750(5) 0.95212(11) 0.0582(4) Uani 1 1 d U . .
H34 H 0.3291 0.1809 1.0209 0.070 Uiso 1 1 calc R . .
C35 C 0.36922(7) 0.19197(5) 0.91269(11) 0.0566(4) Uani 1 1 d U . .
H35 H 0.4106 0.1890 0.9557 0.068 Uiso 1 1 calc R . .
C36 C 0.20671(7) 0.19040(6) 0.93952(11) 0.0579(4) Uani 1 1 d U . .
C37 C 0.14691(7) 0.20408(6) 0.88915(12) 0.0690(4) Uani 1 1 d U . .
H37 H 0.1371 0.2142 0.8224 0.083 Uiso 1 1 calc R . .
C38 C 0.10012(7) 0.20332(6) 0.93507(12) 0.0690(3) Uani 1 1 d U . .
H38 H 0.0597 0.2134 0.8985 0.083 Uiso 1 1 calc R . .
C39 C 0.11120(7) 0.18824(6) 1.03224(12) 0.0646(3) Uani 1 1 d U . .
C40 C 0.17044(8) 0.17301(8) 1.08119(14) 0.0917(3) Uani 1 1 d U . .
H40 H 0.1797 0.1620 1.1472 0.110 Uiso 1 1 calc R . .
C41 C 0.21767(8) 0.17325(8) 1.03628(14) 0.0974(4) Uani 1 1 d U . .
H41 H 0.2574 0.1617 1.0718 0.117 Uiso 1 1 calc R . .
C42 C 0.06273(6) 0.18976(5) 1.08527(10) 0.0479(4) Uani 1 1 d U . .
Co1 Co 0.457696(7) 0.250751(6) 0.613220(12) 0.03694(5) Uani 1 1 d . . .
N1 N 0.42299(5) 0.21150(4) 0.47603(8) 0.0428(3) Uani 1 1 d . . .
N2 N 0.36373(6) 0.03025(4) -0.02605(9) 0.0545(4) Uani 1 1 d . . .
O1 O 0.46720(4) 0.20545(3) 0.83569(7) 0.0498(3) Uani 1 1 d . . .
O2 O 0.40006(4) 0.21650(3) 0.67864(7) 0.0504(3) Uani 1 1 d U . .
O3 O 0.07464(5) 0.17008(4) 1.16958(8) 0.0718(4) Uani 1 1 d . . .
O4 O 0.01244(4) 0.21141(3) 1.04295(7) 0.0522(3) Uani 1 1 d . . .
O5 O 0.5000 0.29020(4) 0.7500 0.0377(4) Uani 1 2 d S . .
H5A H 0.4718 0.2973 0.7767 0.057 Uiso 0.50 1 d PR . .
H5B H 0.5286 0.2742 0.7917 0.057 Uiso 0.50 1 d 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
C1 N1 1.3392(19) . ?
C1 C2 1.377(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.3805(19) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(2) . ?
C3 C6 1.4811(18) . ?
C4 C5 1.374(2) . ?
C4 H4 0.9300 . ?
C5 N1 1.3353(18) . ?
C5 H5 0.9300 . ?
C6 C11 1.3841(19) . ?
C6 C7 1.391(2) . ?
C7 C8 1.3717(19) . ?
C7 H7 0.9300 . ?
C8 C9 1.4003(19) . ?
C8 H8 0.9300 . ?
C9 C10 1.390(2) . ?
C9 N2 1.3972(18) . ?
C10 C11 1.370(2) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C17 1.371(2) . ?
C12 C13 1.387(2) . ?
C12 N2 1.425(2) . ?
C13 C14 1.376(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.393(2) . ?
C15 C15 1.490(3) 2_654 ?
C16 C17 1.367(2) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.366(2) . ?
C18 C19 1.376(2) . ?
C18 N2 1.4522(18) . ?
C19 C20 1.380(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.373(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.383(2) . ?
C21 C24' 1.480(7) . ?
C21 C24 1.486(3) . ?
C22 C23 1.363(2) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C28 1.310(3) . ?
C24 C25 1.430(3) . ?
C25 C26 1.378(3) . ?
C25 H25A 0.9300 . ?
C26 N3 1.382(3) . ?
C26 H26A 0.9300 . ?
N3 C27 1.268(3) . ?
N3 Co1 2.1975(15) 4_545 ?
C27 C28 1.378(3) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C24' C28' 1.375(9) . ?
C24' C25' 1.421(9) . ?
C25' C26' 1.390(8) . ?
C25' H25B 0.9300 . ?
C26' N3' 1.204(7) . ?
C26' H26B 0.9300 . ?
N3' C27' 1.475(8) . ?
N3' Co1 2.152(5) 4_545 ?
C27' C28' 1.392(8) . ?
C27' H27B 0.9300 . ?
C28' H28B 0.9300 . ?
C29 O1 1.2410(14) . ?
C29 O2 1.2697(16) . ?
C29 C30 1.499(2) . ?
C30 C31 1.3616(19) . ?
C30 C35 1.362(2) . ?
C31 C32 1.379(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.371(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.3584(19) . ?
C33 C36 1.486(2) . ?
C34 C35 1.377(2) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.354(2) . ?
C36 C41 1.380(2) . ?
C37 C38 1.383(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.364(2) . ?
C38 H38 0.9300 . ?
C39 C40 1.354(2) . ?
C39 C42 1.487(2) . ?
C40 C41 1.382(3) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 O3 1.2534(18) . ?
C42 O4 1.2575(15) . ?
Co1 O2 2.0508(10) . ?
Co1 O1 2.0720(9) 2_656 ?
Co1 O4 2.0990(10) 8 ?
Co1 N1 2.1441(11) . ?
Co1 N3' 2.152(5) 4 ?
Co1 O5 2.1629(6) . ?
Co1 N3 2.1975(15) 4 ?
O1 Co1 2.0720(9) 2_656 ?
O4 Co1 2.0990(10) 8_456 ?
O5 Co1 2.1629(6) 2_656 ?
O5 H5A 0.8500 . ?
O5 H5B 0.8500 . ?

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 C1 C2 123.53(13) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 120.21(14) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 116.08(13) . . ?
C4 C3 C6 121.90(12) . . ?
C2 C3 C6 121.95(13) . . ?
C5 C4 C3 120.72(14) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
N1 C5 C4 123.31(14) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C11 C6 C7 116.58(12) . . ?
C11 C6 C3 122.32(14) . . ?
C7 C6 C3 121.09(12) . . ?
C8 C7 C6 122.02(13) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C9 120.71(14) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 N2 121.22(12) . . ?
C10 C9 C8 117.34(13) . . ?
N2 C9 C8 121.43(14) . . ?
C11 C10 C9 120.95(13) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C6 122.28(15) . . ?
C10 C11 H11 118.9 . . ?
C6 C11 H11 118.9 . . ?
C17 C12 C13 117.89(15) . . ?
C17 C12 N2 120.01(13) . . ?
C13 C12 N2 122.10(13) . . ?
C14 C13 C12 120.86(14) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 121.70(13) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C16 116.16(15) . . ?
C14 C15 C15 123.56(10) . 2_654 ?
C16 C15 C15 120.25(10) . 2_654 ?
C17 C16 C15 122.22(14) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C16 C17 C12 121.05(14) . . ?
C16 C17 H17 119.5 . . ?
C12 C17 H17 119.5 . . ?
C23 C18 C19 118.98(14) . . ?
C23 C18 N2 119.62(13) . . ?
C19 C18 N2 121.38(12) . . ?
C18 C19 C20 120.00(14) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 121.33(15) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 117.38(14) . . ?
C20 C21 C24' 123.0(3) . . ?
C22 C21 C24' 119.6(3) . . ?
C20 C21 C24 121.92(16) . . ?
C22 C21 C24 120.69(14) . . ?
C24' C21 C24 2.3(3) . . ?
C23 C22 C21 121.53(14) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C18 120.60(15) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
C28 C24 C25 116.54(19) . . ?
C28 C24 C21 126.07(19) . . ?
C25 C24 C21 117.26(17) . . ?
C26 C25 C24 118.04(19) . . ?
C26 C25 H25A 121.0 . . ?
C24 C25 H25A 121.0 . . ?
C25 C26 N3 123.0(2) . . ?
C25 C26 H26A 118.5 . . ?
N3 C26 H26A 118.5 . . ?
C27 N3 C26 114.81(17) . . ?
C27 N3 Co1 127.64(14) . 4_545 ?
C26 N3 Co1 116.71(12) . 4_545 ?
N3 C27 C28 126.1(2) . . ?
N3 C27 H27A 117.0 . . ?
C28 C27 H27A 117.0 . . ?
C24 C28 C27 121.3(2) . . ?
C24 C28 H28A 119.4 . . ?
C27 C28 H28A 119.4 . . ?
C28' C24' C25' 113.0(6) . . ?
C28' C24' C21 122.3(6) . . ?
C25' C24' C21 123.7(5) . . ?
C26' C25' C24' 119.7(5) . . ?
C26' C25' H25B 120.2 . . ?
C24' C25' H25B 120.2 . . ?
N3' C26' C25' 128.9(7) . . ?
N3' C26' H26B 115.5 . . ?
C25' C26' H26B 115.6 . . ?
C26' N3' C27' 113.0(5) . . ?
C26' N3' Co1 132.8(5) . 4_545 ?
C27' N3' Co1 114.2(4) . 4_545 ?
C28' C27' N3' 120.5(5) . . ?
C28' C27' H27B 119.8 . . ?
N3' C27' H27B 119.7 . . ?
C24' C28' C27' 121.7(6) . . ?
C24' C28' H28B 119.2 . . ?
C27' C28' H28B 119.2 . . ?
O1 C29 O2 126.43(14) . . ?
O1 C29 C30 116.80(12) . . ?
O2 C29 C30 116.75(10) . . ?
C31 C30 C35 117.05(15) . . ?
C31 C30 C29 122.74(14) . . ?
C35 C30 C29 120.21(11) . . ?
C30 C31 C32 120.92(16) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C31 122.29(15) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C34 C33 C32 115.91(16) . . ?
C34 C33 C36 120.89(14) . . ?
C32 C33 C36 123.20(13) . . ?
C33 C34 C35 122.03(15) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
C30 C35 C34 121.58(13) . . ?
C30 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C37 C36 C41 116.82(16) . . ?
C37 C36 C33 122.62(15) . . ?
C41 C36 C33 120.55(13) . . ?
C36 C37 C38 121.29(15) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C39 C38 C37 122.23(14) . . ?
C39 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
C40 C39 C38 116.37(16) . . ?
C40 C39 C42 120.44(15) . . ?
C38 C39 C42 123.14(13) . . ?
C39 C40 C41 122.18(17) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 H40 118.9 . . ?
C36 C41 C40 120.99(16) . . ?
C36 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
O3 C42 O4 124.02(14) . . ?
O3 C42 C39 118.40(12) . . ?
O4 C42 C39 117.57(13) . . ?
O2 Co1 O1 95.11(4) . 2_656 ?
O2 Co1 O4 176.67(4) . 8 ?
O1 Co1 O4 88.21(4) 2_656 8 ?
O2 Co1 N1 91.87(4) . . ?
O1 Co1 N1 89.36(4) 2_656 . ?
O4 Co1 N1 88.13(4) 8 . ?
O2 Co1 N3' 87.13(15) . 4 ?
O1 Co1 N3' 176.39(14) 2_656 4 ?
O4 Co1 N3' 89.55(15) 8 4 ?
N1 Co1 N3' 93.40(13) . 4 ?
O2 Co1 O5 91.75(3) . . ?
O1 Co1 O5 87.61(3) 2_656 . ?
O4 Co1 O5 88.41(3) 8 . ?
N1 Co1 O5 175.47(3) . . ?
N3' Co1 O5 89.50(13) 4 . ?
O2 Co1 N3 87.35(5) . 4 ?
O1 Co1 N3 175.34(5) 2_656 4 ?
O4 Co1 N3 89.33(5) 8 4 ?
N1 Co1 N3 94.53(5) . 4 ?
N3' Co1 N3 1.15(14) 4 4 ?
O5 Co1 N3 88.36(5) . 4 ?
C5 N1 C1 116.13(12) . . ?
C5 N1 Co1 121.72(9) . . ?
C1 N1 Co1 121.45(9) . . ?
C9 N2 C12 122.30(12) . . ?
C9 N2 C18 119.45(13) . . ?
C12 N2 C18 117.41(12) . . ?
C29 O1 Co1 134.59(9) . 2_656 ?
C29 O2 Co1 125.27(8) . . ?
C42 O4 Co1 127.55(9) . 8_456 ?
Co1 O5 Co1 115.78(5) 2_656 . ?
Co1 O5 H5A 85.6 2_656 . ?
Co1 O5 H5A 109.5 . . ?
Co1 O5 H5B 24.2 2_656 . ?
Co1 O5 H5B 109.3 . . ?
H5A O5 H5B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.9(2) . . . . ?
C1 C2 C3 C4 0.5(2) . . . . ?
C1 C2 C3 C6 -176.54(13) . . . . ?
C2 C3 C4 C5 -1.4(2) . . . . ?
C6 C3 C4 C5 175.65(13) . . . . ?
C3 C4 C5 N1 1.0(2) . . . . ?
C4 C3 C6 C11 37.72(19) . . . . ?
C2 C3 C6 C11 -145.45(14) . . . . ?
C4 C3 C6 C7 -141.61(14) . . . . ?
C2 C3 C6 C7 35.22(19) . . . . ?
C11 C6 C7 C8 -3.21(18) . . . . ?
C3 C6 C7 C8 176.16(12) . . . . ?
C6 C7 C8 C9 2.39(19) . . . . ?
C7 C8 C9 C10 0.83(19) . . . . ?
C7 C8 C9 N2 -178.58(12) . . . . ?
N2 C9 C10 C11 176.29(12) . . . . ?
C8 C9 C10 C11 -3.1(2) . . . . ?
C9 C10 C11 C6 2.3(2) . . . . ?
C7 C6 C11 C10 0.87(19) . . . . ?
C3 C6 C11 C10 -178.49(12) . . . . ?
C17 C12 C13 C14 -3.21(19) . . . . ?
N2 C12 C13 C14 176.57(12) . . . . ?
C12 C13 C14 C15 2.7(2) . . . . ?
C13 C14 C15 C16 0.40(19) . . . . ?
C13 C14 C15 C15 178.39(14) . . . 2_654 ?
C14 C15 C16 C17 -2.93(19) . . . . ?
C15 C15 C16 C17 179.01(14) 2_654 . . . ?
C15 C16 C17 C12 2.4(2) . . . . ?
C13 C12 C17 C16 0.72(19) . . . . ?
N2 C12 C17 C16 -179.07(12) . . . . ?
C23 C18 C19 C20 -3.7(3) . . . . ?
N2 C18 C19 C20 177.88(16) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C19 C20 C21 C22 3.0(3) . . . . ?
C19 C20 C21 C24' -178.2(4) . . . . ?
C19 C20 C21 C24 -175.92(18) . . . . ?
C20 C21 C22 C23 -2.6(3) . . . . ?
C24' C21 C22 C23 178.5(3) . . . . ?
C24 C21 C22 C23 176.28(18) . . . . ?
C21 C22 C23 C18 -0.9(3) . . . . ?
C19 C18 C23 C22 4.1(3) . . . . ?
N2 C18 C23 C22 -177.48(16) . . . . ?
C20 C21 C24 C28 -57.4(3) . . . . ?
C22 C21 C24 C28 123.8(3) . . . . ?
C24' C21 C24 C28 63(7) . . . . ?
C20 C21 C24 C25 126.8(2) . . . . ?
C22 C21 C24 C25 -52.1(3) . . . . ?
C24' C21 C24 C25 -113(7) . . . . ?
C28 C24 C25 C26 3.2(4) . . . . ?
C21 C24 C25 C26 179.5(2) . . . . ?
C24 C25 C26 N3 -4.8(4) . . . . ?
C25 C26 N3 C27 4.4(4) . . . . ?
C25 C26 N3 Co1 -165.9(2) . . . 4_545 ?
C26 N3 C27 C28 -2.7(4) . . . . ?
Co1 N3 C27 C28 166.4(2) 4_545 . . . ?
C25 C24 C28 C27 -1.7(4) . . . . ?
C21 C24 C28 C27 -177.5(2) . . . . ?
N3 C27 C28 C24 1.5(4) . . . . ?
C20 C21 C24' C28' -114.8(5) . . . . ?
C22 C21 C24' C28' 63.9(6) . . . . ?
C24 C21 C24' C28' -175(7) . . . . ?
C20 C21 C24' C25' 53.4(7) . . . . ?
C22 C21 C24' C25' -127.8(5) . . . . ?
C24 C21 C24' C25' -7(6) . . . . ?
C28' C24' C25' C26' -15.9(8) . . . . ?
C21 C24' C25' C26' 174.9(5) . . . . ?
C24' C25' C26' N3' 2.7(9) . . . . ?
C25' C26' N3' C27' 12.5(9) . . . . ?
C25' C26' N3' Co1 -169.9(4) . . . 4_545 ?
C26' N3' C27' C28' -14.7(7) . . . . ?
Co1 N3' C27' C28' 167.3(4) 4_545 . . . ?
C25' C24' C28' C27' 13.0(8) . . . . ?
C21 C24' C28' C27' -177.7(5) . . . . ?
N3' C27' C28' C24' 1.7(8) . . . . ?
O1 C29 C30 C31 178.89(16) . . . . ?
O2 C29 C30 C31 0.6(2) . . . . ?
O1 C29 C30 C35 -0.5(2) . . . . ?
O2 C29 C30 C35 -178.79(13) . . . . ?
C35 C30 C31 C32 2.8(3) . . . . ?
C29 C30 C31 C32 -176.60(18) . . . . ?
C30 C31 C32 C33 0.7(4) . . . . ?
C31 C32 C33 C34 -4.5(3) . . . . ?
C31 C32 C33 C36 176.4(2) . . . . ?
C32 C33 C34 C35 4.7(3) . . . . ?
C36 C33 C34 C35 -176.08(15) . . . . ?
C31 C30 C35 C34 -2.5(2) . . . . ?
C29 C30 C35 C34 176.90(14) . . . . ?
C33 C34 C35 C30 -1.4(3) . . . . ?
C34 C33 C36 C37 166.45(17) . . . . ?
C32 C33 C36 C37 -14.4(3) . . . . ?
C34 C33 C36 C41 -14.9(3) . . . . ?
C32 C33 C36 C41 164.2(2) . . . . ?
C41 C36 C37 C38 3.7(3) . . . . ?
C33 C36 C37 C38 -177.62(16) . . . . ?
C36 C37 C38 C39 -1.0(3) . . . . ?
C37 C38 C39 C40 -1.4(3) . . . . ?
C37 C38 C39 C42 176.16(16) . . . . ?
C38 C39 C40 C41 1.0(3) . . . . ?
C42 C39 C40 C41 -176.65(18) . . . . ?
C37 C36 C41 C40 -4.1(3) . . . . ?
C33 C36 C41 C40 177.20(18) . . . . ?
C39 C40 C41 C36 1.8(3) . . . . ?
C40 C39 C42 O3 -11.2(2) . . . . ?
C38 C39 C42 O3 171.40(15) . . . . ?
C40 C39 C42 O4 167.87(16) . . . . ?
C38 C39 C42 O4 -9.6(2) . . . . ?
C4 C5 N1 C1 0.3(2) . . . . ?
C4 C5 N1 Co1 -170.21(11) . . . . ?
C2 C1 N1 C5 -1.3(2) . . . . ?
C2 C1 N1 Co1 169.30(11) . . . . ?
O2 Co1 N1 C5 -28.07(11) . . . . ?
O1 Co1 N1 C5 67.03(11) 2_656 . . . ?
O4 Co1 N1 C5 155.26(11) 8 . . . ?
N3' Co1 N1 C5 -115.31(18) 4 . . . ?
O5 Co1 N1 C5 115.0(5) . . . . ?
N3 Co1 N1 C5 -115.56(12) 4 . . . ?
O2 Co1 N1 C1 161.88(11) . . . . ?
O1 Co1 N1 C1 -103.02(11) 2_656 . . . ?
O4 Co1 N1 C1 -14.79(11) 8 . . . ?
N3' Co1 N1 C1 74.65(18) 4 . . . ?
O5 Co1 N1 C1 -55.1(5) . . . . ?
N3 Co1 N1 C1 74.39(11) 4 . . . ?
C10 C9 N2 C12 172.77(12) . . . . ?
C8 C9 N2 C12 -7.84(19) . . . . ?
C10 C9 N2 C18 -17.99(18) . . . . ?
C8 C9 N2 C18 161.40(12) . . . . ?
C17 C12 N2 C9 127.50(14) . . . . ?
C13 C12 N2 C9 -52.28(17) . . . . ?
C17 C12 N2 C18 -41.95(17) . . . . ?
C13 C12 N2 C18 138.27(13) . . . . ?
C23 C18 N2 C9 128.02(16) . . . . ?
C19 C18 N2 C9 -53.6(2) . . . . ?
C23 C18 N2 C12 -62.22(19) . . . . ?
C19 C18 N2 C12 116.16(17) . . . . ?
O2 C29 O1 Co1 59.3(2) . . . 2_656 ?
C30 C29 O1 Co1 -118.87(13) . . . 2_656 ?
O1 C29 O2 Co1 -22.73(19) . . . . ?
C30 C29 O2 Co1 155.40(9) . . . . ?
O1 Co1 O2 C29 57.86(11) 2_656 . . . ?
O4 Co1 O2 C29 -122.6(6) 8 . . . ?
N1 Co1 O2 C29 147.39(11) . . . . ?
N3' Co1 O2 C29 -119.30(17) 4 . . . ?
O5 Co1 O2 C29 -29.89(11) . . . . ?
N3 Co1 O2 C29 -118.17(11) 4 . . . ?
O3 C42 O4 Co1 32.97(19) . . . 8_456 ?
C39 C42 O4 Co1 -146.01(11) . . . 8_456 ?
O2 Co1 O5 Co1 56.23(3) . . . 2_656 ?
O1 Co1 O5 Co1 -38.82(3) 2_656 . . 2_656 ?
O4 Co1 O5 Co1 -127.10(3) 8 . . 2_656 ?
N1 Co1 O5 Co1 -86.8(5) . . . 2_656 ?
N3' Co1 O5 Co1 143.34(15) 4 . . 2_656 ?
N3 Co1 O5 Co1 143.52(5) 4 . . 2_656 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.065
####################################################################### 
# 
# 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 1040562'
_audit_update_record             
;
2015-01-29 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H30 Co F6 N3 O5'
_chemical_formula_sum            'C45 H30 Co F6 N3 O5'
_chemical_formula_weight         865.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/m  '
_symmetry_space_group_name_hall  '-C 2y  '

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

_cell_length_a                   22.8097(18)
_cell_length_b                   36.6950(15)
_cell_length_c                   14.4183(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.313(2)
_cell_angle_gamma                90.00
_cell_volume                     11582.3(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    3272
_cell_measurement_theta_min      2.220
_cell_measurement_theta_max      20.161

_exptl_crystal_description       prismatic
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.993
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3536
_exptl_absorpt_coefficient_mu    0.351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9206
_exptl_absorpt_correction_T_max  0.9460
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42053
_diffrn_reflns_av_R_equivalents  0.0106
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.08
_diffrn_reflns_theta_max         28.36
_reflns_number_total             14579
_reflns_number_gt                7388
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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. 
;

# SQUEEZE RESULTS
# 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 0.500 0.000 0.024 2462 138 ' '
2 0.000 0.500 -0.024 2462 138 ' '

_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)+(0.0600P)²+1.7700P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constra
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14579
_refine_ls_number_parameters     676
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1393
_refine_ls_wR_factor_gt          0.1383
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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
C1 C 0.72429(12) 0.28462(7) 0.7669(2) 0.0447(7) Uani 1 1 d . . .
C2 C 0.76533(13) 0.30051(7) 0.7239(2) 0.0461(7) Uani 1 1 d . . .
H2 H 0.8066 0.3020 0.7573 0.055 Uiso 1 1 calc R . .
C3 C 0.74433(12) 0.31428(7) 0.6302(2) 0.0450(7) Uani 1 1 d . . .
H3 H 0.7717 0.3249 0.6011 0.054 Uiso 1 1 calc R . .
C4 C 0.68267(13) 0.31223(7) 0.5802(2) 0.0457(7) Uani 1 1 d . . .
C5 C 0.64183(13) 0.29680(7) 0.6237(2) 0.0473(7) Uani 1 1 d . . .
H5 H 0.6005 0.2956 0.5905 0.057 Uiso 1 1 calc R . .
C6 C 0.66253(12) 0.28298(7) 0.71729(19) 0.0432(6) Uani 1 1 d . . .
H6 H 0.6350 0.2726 0.7466 0.052 Uiso 1 1 calc R . .
C7 C 0.65325(12) 0.33029(7) 0.4836(2) 0.0460(7) Uani 1 1 d . . .
C8 C 0.61435(13) 0.30255(7) 0.4123(2) 0.0454(7) Uani 1 1 d . . .
C9 C 0.63060(13) 0.26811(7) 0.3920(2) 0.0468(7) Uani 1 1 d . . .
H9 H 0.6688 0.2589 0.4246 0.056 Uiso 1 1 calc R . .
C10 C 0.59000(12) 0.24675(7) 0.32247(19) 0.0433(6) Uani 1 1 d . . .
H10 H 0.6011 0.2234 0.3089 0.052 Uiso 1 1 calc R . .
C11 C 0.53365(12) 0.26036(7) 0.2744(2) 0.0451(6) Uani 1 1 d . . .
C12 C 0.51705(13) 0.29530(7) 0.29380(19) 0.0446(7) Uani 1 1 d . . .
H12 H 0.4790 0.3045 0.2603 0.054 Uiso 1 1 calc R . .
C13 C 0.55718(12) 0.31663(7) 0.36328(19) 0.0447(7) Uani 1 1 d . . .
H13 H 0.5460 0.3400 0.3769 0.054 Uiso 1 1 calc R . .
C14 C 0.75071(13) 0.27599(7) 0.87189(19) 0.0428(6) Uani 1 1 d . . .
C15 C 0.48844(13) 0.24119(7) 0.1932(2) 0.0448(6) Uani 1 1 d . . .
C16 C 0.69956(12) 0.34683(7) 0.4362(2) 0.0438(7) Uani 1 1 d . . .
C17 C 0.61995(12) 0.35912(7) 0.52845(19) 0.0431(6) Uani 1 1 d . . .
N3 N 0.87644(10) 0.20741(6) 0.97266(16) 0.0434(5) Uani 0.50 1 d P A 1
C18 C 0.9229(6) 0.1864(5) 1.0333(11) 0.045(3) Uani 0.50 1 d P A 1
H18A H 0.9447 0.1962 1.0952 0.054 Uiso 0.50 1 d PR A 1
C19 C 0.9373(8) 0.1521(6) 1.0064(15) 0.046(3) Uani 0.50 1 d P A 1
H19A H 0.9694 0.1382 1.0491 0.055 Uiso 0.50 1 d PR A 1
C20 C 0.9083(10) 0.1394(7) 0.913(2) 0.059(7) Uani 0.50 1 d P A 1
C21 C 0.8595(7) 0.1603(6) 0.8534(17) 0.050(3) Uani 0.50 1 d P A 1
H21A H 0.8377 0.1506 0.7915 0.060 Uiso 0.50 1 d PR A 1
C22 C 0.8445(7) 0.1929(5) 0.8848(14) 0.045(3) Uani 0.50 1 d P A 1
H22A H 0.8124 0.2069 0.8422 0.053 Uiso 0.50 1 d PR A 1
C23 C 0.9302(15) 0.1022(7) 0.890(3) 0.031(4) Uani 0.50 1 d P A 1
C24 C 0.9693(7) 0.0831(5) 0.9505(17) 0.044(4) Uani 0.50 1 d P . 1
H24A H 0.9912 0.0938 1.0112 0.053 Uiso 0.50 1 d PR . 1
C25 C 0.9915(13) 0.0486(8) 0.9144(16) 0.060(5) Uani 0.50 1 d P A 1
H25A H 1.0261 0.0362 0.9558 0.072 Uiso 0.50 1 d PR A 1
C26 C 0.96114(13) 0.03600(7) 0.8327(2) 0.0411(6) Uani 0.50 1 d P A 1
C27 C 0.9132(16) 0.0538(8) 0.771(2) 0.079(8) Uani 0.50 1 d P A 1
H27A H 0.8913 0.0431 0.7100 0.095 Uiso 0.50 1 d PR A 1
C28 C 0.896(2) 0.0884(10) 0.799(2) 0.079(11) Uani 0.50 1 d P A 1
H28A H 0.8615 0.1008 0.7575 0.095 Uiso 0.50 1 d PR A 1
N3' N 0.87644(10) 0.20741(6) 0.97266(16) 0.0434(5) Uani 0.50 1 d P A 2
C18' C 0.9041(6) 0.1812(5) 1.0455(12) 0.051(3) Uani 0.50 1 d P A 2
H18B H 0.9137 0.1868 1.1131 0.061 Uiso 0.50 1 d PR A 2
C19' C 0.9199(8) 0.1475(6) 1.0167(17) 0.055(4) Uani 0.50 1 d P A 2
H19B H 0.9399 0.1297 1.0639 0.067 Uiso 0.50 1 d PR A 2
C20' C 0.9051(8) 0.1387(6) 0.9196(15) 0.030(4) Uani 0.50 1 d P A 2
C21' C 0.8792(6) 0.1638(6) 0.8505(15) 0.049(3) Uani 0.50 1 d P A 2
H21B H 0.8695 0.1582 0.7829 0.059 Uiso 0.50 1 d PR A 2
C22' C 0.8627(6) 0.1987(5) 0.8785(14) 0.045(3) Uani 0.50 1 d P A 2
H22B H 0.8427 0.2165 0.8313 0.054 Uiso 0.50 1 d PR A 2
C23' C 0.9176(16) 0.1032(8) 0.888(3) 0.041(6) Uani 0.50 1 d P A 2
C24' C 0.9646(10) 0.0809(7) 0.955(2) 0.090(8) Uani 0.50 1 d P . 2
H24B H 0.9779 0.0883 1.0220 0.108 Uiso 0.50 1 d PR . 2
C25' C 0.9826(10) 0.0489(7) 0.9317(14) 0.044(3) Uani 0.50 1 d P . 2
H25B H 1.0088 0.0333 0.9790 0.052 Uiso 0.50 1 d PR . 2
C26' C 0.96114(13) 0.03600(7) 0.8327(2) 0.0411(6) Uani 0.50 1 d P A 2
C27' C 0.9208(13) 0.0577(6) 0.7691(17) 0.046(4) Uani 0.50 1 d P A 2
H27B H 0.9074 0.0503 0.7026 0.055 Uiso 0.50 1 d PR A 2
C28' C 0.9006(19) 0.0905(9) 0.7945(17) 0.049(5) Uani 0.50 1 d P A 2
H28B H 0.8743 0.1060 0.7472 0.059 Uiso 0.50 1 d PR A 2
C29 C 1.01988(17) 0.0000 0.7387(3) 0.0414(9) Uani 1 2 d S . .
C30 C 1.0743(2) -0.02100(14) 0.7646(4) 0.0427(13) Uani 0.50 1 d P . .
H30A H 1.0841 -0.0352 0.8229 0.051 Uiso 0.50 1 d PR . .
C31 C 1.1133(3) -0.02088(14) 0.7059(4) 0.0451(13) Uani 0.50 1 d P . .
H31A H 1.1498 -0.0354 0.7225 0.054 Uiso 0.50 1 d PR . .
C32 C 1.09738(17) 0.0000 0.6203(3) 0.0435(9) Uani 1 2 d S . .
C33 C 1.0432(2) 0.01795(14) 0.5932(4) 0.0468(14) Uani 0.50 1 d P . .
H33A H 1.0316 0.0308 0.5328 0.056 Uiso 0.50 1 d PR . .
C34 C 1.0052(2) 0.01912(14) 0.6532(4) 0.0434(13) Uani 0.50 1 d P . .
H34A H 0.9675 0.0324 0.6338 0.052 Uiso 0.50 1 d PR . .
C35 C 1.14121(16) 0.0000 0.5590(3) 0.0420(9) Uani 1 2 d S . .
C36 C 1.1770(3) -0.03101(15) 0.5566(5) 0.0451(14) Uani 0.50 1 d P . .
H36A H 1.1749 -0.0520 0.5954 0.054 Uiso 0.50 1 d PR . .
C37 C 1.2175(3) -0.03028(15) 0.5001(5) 0.0424(13) Uani 0.50 1 d P . .
H37A H 1.2429 -0.0510 0.4990 0.051 Uiso 0.50 1 d PR . .
C38 C 1.21919(17) 0.0000 0.4419(3) 0.0419(9) Uani 1 2 d S . .
C39 C 1.1828(3) 0.02975(15) 0.4424(5) 0.0453(14) Uani 0.50 1 d P . .
H39A H 1.1844 0.0507 0.4033 0.054 Uiso 0.50 1 d PR . .
C40 C 1.1425(3) 0.02961(15) 0.5022(4) 0.0425(13) Uani 0.50 1 d P . .
H40A H 1.1169 0.0503 0.5028 0.051 Uiso 0.50 1 d PR . .
C41 C 1.26728(12) -0.03252(7) 0.32046(19) 0.0417(6) Uani 1 1 d . . .
C42 C 1.22707(13) -0.04429(8) 0.2337(2) 0.0488(7) Uani 1 1 d . . .
H42A H 1.1919 -0.0310 0.2054 0.059 Uiso 1 1 calc R . .
C43 C 1.23966(12) -0.07569(7) 0.1901(2) 0.0461(7) Uani 1 1 d . . .
H43A H 1.2126 -0.0837 0.1327 0.055 Uiso 1 1 calc R . .
C44 C 1.29251(12) -0.09537(7) 0.2313(2) 0.0420(6) Uani 1 1 d . . .
C45 C 1.33240(13) -0.08400(7) 0.3173(2) 0.0477(7) Uani 1 1 d . . .
H45A H 1.3676 -0.0973 0.3454 0.057 Uiso 1 1 calc R . .
C46 C 1.31950(13) -0.05220(7) 0.3619(2) 0.0478(7) Uani 1 1 d . . .
H46A H 1.3463 -0.0444 0.4197 0.057 Uiso 1 1 calc R . .
C47 C 1.27412(12) -0.18228(7) 0.0807(2) 0.0449(7) Uani 1 1 d . . .
H47A H 1.2435 -0.1961 0.0395 0.054 Uiso 1 1 calc R . .
C48 C 1.25958(13) -0.15006(7) 0.1201(2) 0.0453(7) Uani 1 1 d . . .
H48A H 1.2193 -0.1420 0.1038 0.054 Uiso 1 1 calc R . .
C49 C 1.30527(12) -0.12976(7) 0.18399(19) 0.0436(6) Uani 1 1 d . . .
C50 C 1.36520(12) -0.14150(7) 0.2068(2) 0.0493(7) Uani 1 1 d . . .
H50A H 1.3958 -0.1280 0.2490 0.059 Uiso 1 1 calc R . .
C51 C 1.37969(13) -0.17372(7) 0.1661(2) 0.0465(7) Uani 1 1 d . . .
H51A H 1.4200 -0.1817 0.1817 0.056 Uiso 1 1 calc R . .
Co1 Co 0.856904(17) 0.258825(10) 1.03723(3) 0.04262(11) Uani 1 1 d . . .
F1 F 0.70619(6) 0.32274(4) 0.37058(11) 0.0458(4) Uani 1 1 d . . .
F2 F 0.67423(7) 0.37785(4) 0.39396(11) 0.0517(4) Uani 1 1 d . . .
F3 F 0.75331(7) 0.35419(4) 0.49981(11) 0.0479(4) Uani 1 1 d . . .
F4 F 0.60359(7) 0.38666(4) 0.46707(11) 0.0538(4) Uani 1 1 d . . .
F5 F 0.66030(7) 0.37281(4) 0.60787(11) 0.0497(4) Uani 1 1 d . . .
F6 F 0.57687(7) 0.34188(4) 0.55787(11) 0.0473(4) Uani 1 1 d . . .
N1 N 0.98145(13) 0.0000 0.8038(2) 0.0401(7) Uani 1 2 d S . .
N2 N 1.25710(13) 0.0000 0.3736(2) 0.0413(7) Uani 1 2 d S . .
N4 N 1.33454(10) -0.19374(6) 0.10307(16) 0.0429(5) Uani 1 1 d . . .
O1 O 0.80542(8) 0.27162(5) 0.90603(13) 0.0429(4) Uani 1 1 d . A .
O2 O 0.70689(8) 0.26933(5) 0.90876(13) 0.0425(4) Uani 1 1 d . . .
O3 O 0.43405(8) 0.25307(5) 0.16219(13) 0.0437(4) Uani 1 1 d . . .
O4 O 0.51235(8) 0.21844(5) 0.15030(13) 0.0437(4) Uani 1 1 d . . .
O1W O 0.92238(8) 0.28946(5) 0.98738(13) 0.0432(4) Uani 1 1 d . A .
H1W1 H 0.9605 0.2902 1.0372 0.065 Uiso 1 1 d R . .
H1W3 H 0.9283 0.2779 0.9310 0.065 Uiso 1 1 d 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
C1 C2 1.388(3) . ?
C1 C6 1.391(4) . ?
C1 C14 1.497(4) . ?
C2 C3 1.395(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.391(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(4) . ?
C4 C7 1.519(4) . ?
C5 C6 1.394(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C16 1.535(4) . ?
C7 C8 1.539(4) . ?
C7 C17 1.546(4) . ?
C8 C9 1.372(4) . ?
C8 C13 1.396(4) . ?
C9 C10 1.398(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.372(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(4) . ?
C11 C15 1.500(4) . ?
C12 C13 1.392(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O1 1.217(3) . ?
C14 O2 1.280(3) . ?
C15 O4 1.251(3) . ?
C15 O3 1.272(3) . ?
C16 F1 1.334(3) . ?
C16 F3 1.336(3) . ?
C16 F2 1.343(3) . ?
C17 F4 1.326(3) . ?
C17 F6 1.334(3) . ?
C17 F5 1.349(3) . ?
N3 C22 1.38(2) . ?
N3 C18 1.400(18) . ?
N3 Co1 2.204(2) . ?
C18 C19 1.39(3) . ?
C18 H18A 0.9599 . ?
C18 H18B 1.2264 . ?
C19 C20 1.40(3) . ?
C19 H19A 0.9601 . ?
C19 H19B 1.1565 . ?
C20 C21 1.42(3) . ?
C20 C23 1.52(3) . ?
C21 C22 1.36(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 1.1058 . ?
C22 H22A 0.9599 . ?
C22 H22B 1.1506 . ?
C23 C24 1.27(4) . ?
C23 C28 1.42(5) . ?
C24 C25 1.51(3) . ?
C24 C24 1.69(4) 2_757 ?
C24 H24A 0.9599 . ?
C24 H24B 1.0107 . ?
C25 C26 1.27(2) . ?
C25 H25A 0.9599 . ?
C25 H25B 1.0631 . ?
C26 C27 1.37(3) . ?
C26 N1 1.497(3) . ?
C27 C28 1.42(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9607 . ?
C28 H28A 0.9599 . ?
C28 H28B 1.0063 . ?
C18' C19' 1.38(3) . ?
C18' H18A 1.1415 . ?
C18' H18B 0.9600 . ?
C19' C20' 1.38(3) . ?
C19' H19A 1.1456 . ?
C19' H19B 0.9600 . ?
C20' C21' 1.36(3) . ?
C20' C23' 1.43(4) . ?
C21' C22' 1.42(3) . ?
C21' H21A 1.1835 . ?
C21' H21B 0.9600 . ?
C22' H22A 1.1587 . ?
C22' H22B 0.9600 . ?
C23' C28' 1.37(5) . ?
C23' C24' 1.48(4) . ?
C24' C25' 1.32(3) . ?
C24' C24' 1.76(5) 2_757 ?
C24' H24A 0.9820 . ?
C24' H24B 0.9599 . ?
C25' C25' 1.91(4) 2_757 ?
C25' H25A 1.0637 . ?
C25' H25B 0.9599 . ?
C27' C28' 1.37(4) . ?
C27' H27A 1.0684 . ?
C27' H27B 0.9599 . ?
C28' H28A 0.9776 . ?
C28' H28B 0.9601 . ?
C29 C34 1.375(6) . ?
C29 C34 1.375(6) 6 ?
C29 C30 1.420(6) 6 ?
C29 C30 1.420(6) . ?
C29 N1 1.454(5) . ?
C30 C31 1.388(7) . ?
C30 C30 1.541(10) 6 ?
C30 C34 1.909(8) 6 ?
C30 H30A 0.9600 . ?
C31 C32 1.411(6) . ?
C31 C31 1.532(10) 6 ?
C31 C33 1.937(8) 6 ?
C31 H31A 0.9600 . ?
C32 C33 1.358(6) 6 ?
C32 C33 1.358(6) . ?
C32 C31 1.411(6) 6 ?
C32 C35 1.509(5) . ?
C33 C33 1.317(10) 6 ?
C33 C34 1.386(7) . ?
C33 C31 1.937(8) 6 ?
C33 C34 1.942(7) 6 ?
C33 H33A 0.9599 . ?
C34 C34 1.404(10) 6 ?
C34 C30 1.909(8) 6 ?
C34 C33 1.942(7) 6 ?
C34 H34A 0.9600 . ?
C35 C40 1.365(6) . ?
C35 C40 1.365(6) 6 ?
C35 C36 1.406(6) 6 ?
C35 C36 1.406(6) . ?
C36 C40 0.943(7) 6 ?
C36 C37 1.393(8) . ?
C36 C39 1.689(9) 6 ?
C36 H36A 0.9601 . ?
C37 C39 0.974(7) 6 ?
C37 C38 1.399(6) . ?
C37 C40 1.719(8) 6 ?
C37 H37A 0.9601 . ?
C38 C39 1.373(6) . ?
C38 C39 1.373(6) 6 ?
C38 C37 1.400(6) 6 ?
C38 N2 1.482(4) . ?
C39 C37 0.974(7) 6 ?
C39 C40 1.426(8) . ?
C39 C36 1.689(9) 6 ?
C39 H39A 0.9598 . ?
C40 C36 0.943(7) 6 ?
C40 C37 1.719(8) 6 ?
C40 H40A 0.9600 . ?
C41 C46 1.378(4) . ?
C41 C42 1.395(4) . ?
C41 N2 1.472(3) . ?
C42 C43 1.381(4) . ?
C42 H42A 0.9300 . ?
C43 C44 1.388(3) . ?
C43 H43A 0.9300 . ?
C44 C45 1.380(4) . ?
C44 C49 1.502(3) . ?
C45 C46 1.403(4) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 N4 1.389(3) . ?
C47 C48 1.392(4) . ?
C47 H47A 0.9300 . ?
C48 C49 1.397(4) . ?
C48 H48A 0.9300 . ?
C49 C50 1.382(4) . ?
C50 C51 1.400(4) . ?
C50 H50A 0.9300 . ?
C51 N4 1.379(3) . ?
C51 H51A 0.9300 . ?
Co1 O1 1.9825(18) . ?
Co1 O2 2.1043(18) 7_657 ?
Co1 N4 2.113(2) 3_456 ?
Co1 O1W 2.1481(17) . ?
Co1 O3 2.1799(18) 8_556 ?
N1 C26' 1.497(3) 6 ?
N1 C26 1.497(3) 6 ?
N2 C41 1.472(3) 6 ?
N4 Co1 2.113(2) 3_544 ?
O2 Co1 2.1043(18) 7_657 ?
O3 Co1 2.1800(18) 8_454 ?
O1W H1W1 0.9600 . ?
O1W H1W3 0.9600 . ?

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
C2 C1 C6 120.1(3) . . ?
C2 C1 C14 114.2(2) . . ?
C6 C1 C14 124.9(2) . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 C7 114.5(2) . . ?
C3 C4 C7 125.0(2) . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.1(3) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C4 C7 C16 113.5(2) . . ?
C4 C7 C8 110.3(2) . . ?
C16 C7 C8 107.7(2) . . ?
C4 C7 C17 93.2(2) . . ?
C16 C7 C17 113.3(2) . . ?
C8 C7 C17 118.2(2) . . ?
C9 C8 C13 120.2(2) . . ?
C9 C8 C7 127.8(3) . . ?
C13 C8 C7 112.0(2) . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.3(2) . . ?
C10 C11 C15 124.4(3) . . ?
C12 C11 C15 115.1(3) . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 119.2(3) . . ?
C12 C13 H13 120.4 . . ?
C8 C13 H13 120.4 . . ?
O1 C14 O2 129.7(2) . . ?
O1 C14 C1 120.8(2) . . ?
O2 C14 C1 108.7(2) . . ?
O4 C15 O3 124.9(2) . . ?
O4 C15 C11 113.5(2) . . ?
O3 C15 C11 120.1(2) . . ?
F1 C16 F3 110.8(2) . . ?
F1 C16 F2 111.1(2) . . ?
F3 C16 F2 109.6(2) . . ?
F1 C16 C7 106.4(2) . . ?
F3 C16 C7 112.8(2) . . ?
F2 C16 C7 106.0(2) . . ?
F4 C17 F6 118.6(2) . . ?
F4 C17 F5 106.2(2) . . ?
F6 C17 F5 107.1(2) . . ?
F4 C17 C7 108.7(2) . . ?
F6 C17 C7 107.5(2) . . ?
F5 C17 C7 108.2(2) . . ?
C22 N3 C18 118.3(10) . . ?
C22 N3 Co1 126.9(7) . . ?
C18 N3 Co1 114.4(6) . . ?
C19 C18 N3 121.5(14) . . ?
C19 C18 H18A 119.8 . . ?
N3 C18 H18A 118.7 . . ?
C19 C18 H18B 112.9 . . ?
N3 C18 H18B 106.3 . . ?
H18A C18 H18B 46.0 . . ?
C18 C19 C20 119.0(18) . . ?
C18 C19 H19A 120.1 . . ?
C20 C19 H19A 120.6 . . ?
C18 C19 H19B 114.5 . . ?
C20 C19 H19B 111.7 . . ?
H19A C19 H19B 44.5 . . ?
C19 C20 C21 119(2) . . ?
C19 C20 C23 114(2) . . ?
C21 C20 C23 127(2) . . ?
C22 C21 C20 120(2) . . ?
C22 C21 H21A 121.6 . . ?
C20 C21 H21A 118.4 . . ?
C22 C21 H21B 120.5 . . ?
C20 C21 H21B 100.9 . . ?
H21A C21 H21B 46.0 . . ?
C21 C22 N3 121.9(16) . . ?
C21 C22 H22A 118.3 . . ?
N3 C22 H22A 119.6 . . ?
C21 C22 H22B 113.7 . . ?
N3 C22 H22B 103.7 . . ?
H22A C22 H22B 45.2 . . ?
C24 C23 C28 122(3) . . ?
C24 C23 C20 124(3) . . ?
C28 C23 C20 113(3) . . ?
C23 C24 C25 118(2) . . ?
C23 C24 C24 146.4(16) . 2_757 ?
C25 C24 C24 90.7(13) . 2_757 ?
C23 C24 H24A 118.9 . . ?
C25 C24 H24A 121.1 . . ?
C24 C24 H24A 30.5 2_757 . ?
C23 C24 H24B 119.4 . . ?
C25 C24 H24B 121.4 . . ?
C24 C24 H24B 42.6 2_757 . ?
H24A C24 H24B 25.0 . . ?
C26 C25 C24 118(2) . . ?
C26 C25 H25A 122.8 . . ?
C24 C25 H25A 118.7 . . ?
C26 C25 H25B 126.2 . . ?
C24 C25 H25B 102.6 . . ?
H25A C25 H25B 33.7 . . ?
C25 C26 C27 124.0(19) . . ?
C25 C26 N1 116.5(14) . . ?
C27 C26 N1 119.5(13) . . ?
C26 C27 C28 118(3) . . ?
C26 C27 H27A 121.1 . . ?
C28 C27 H27A 120.7 . . ?
C26 C27 H27B 117.3 . . ?
C28 C27 H27B 116.2 . . ?
H27A C27 H27B 29.4 . . ?
C27 C28 C23 118(3) . . ?
C27 C28 H28A 119.3 . . ?
C23 C28 H28A 123.1 . . ?
C27 C28 H28B 118.8 . . ?
C23 C28 H28B 118.9 . . ?
H28A C28 H28B 24.0 . . ?
C19' C18' H18A 112.7 . . ?
C19' C18' H18B 119.6 . . ?
H18A C18' H18B 49.1 . . ?
C20' C19' C18' 120(2) . . ?
C20' C19' H19A 106.0 . . ?
C18' C19' H19A 117.0 . . ?
C20' C19' H19B 119.4 . . ?
C18' C19' H19B 120.4 . . ?
H19A C19' H19B 44.9 . . ?
C21' C20' C19' 121(2) . . ?
C21' C20' C23' 118(2) . . ?
C19' C20' C23' 121(2) . . ?
C20' C21' C22' 119.7(19) . . ?
C20' C21' H21A 110.1 . . ?
C22' C21' H21A 110.4 . . ?
C20' C21' H21B 121.7 . . ?
C22' C21' H21B 118.6 . . ?
H21A C21' H21B 43.4 . . ?
C21' C22' H22A 114.3 . . ?
C21' C22' H22B 121.4 . . ?
H22A C22' H22B 44.9 . . ?
C28' C23' C20' 126(3) . . ?
C28' C23' C24' 114(3) . . ?
C20' C23' C24' 118(3) . . ?
C25' C24' C23' 123(3) . . ?
C25' C24' C24' 84.3(15) . 2_757 ?
C23' C24' C24' 146.0(17) . 2_757 ?
C25' C24' H24A 118.4 . . ?
C23' C24' H24A 116.0 . . ?
C24' C24' H24A 34.2 2_757 . ?
C25' C24' H24B 118.5 . . ?
C23' C24' H24B 117.9 . . ?
C24' C24' H24B 45.8 2_757 . ?
H24A C24' H24B 25.5 . . ?
C24' C25' C25' 78.5(16) . 2_757 ?
C24' C25' H25A 129.4 . . ?
C25' C25' H25A 65.3 2_757 . ?
C24' C25' H25B 121.5 . . ?
C25' C25' H25B 43.1 2_757 . ?
H25A C25' H25B 33.6 . . ?
C28' C27' H27A 117.8 . . ?
C28' C27' H27B 118.6 . . ?
H27A C27' H27B 27.2 . . ?
C27' C28' C23' 122(3) . . ?
C27' C28' H28A 121.0 . . ?
C23' C28' H28A 111.5 . . ?
C27' C28' H28B 121.4 . . ?
C23' C28' H28B 116.2 . . ?
H28A C28' H28B 24.4 . . ?
C34 C29 C34 61.4(5) . 6 ?
C34 C29 C30 86.2(4) . 6 ?
C34 C29 C30 119.2(4) 6 6 ?
C34 C29 C30 119.2(4) . . ?
C34 C29 C30 86.2(4) 6 . ?
C30 C29 C30 65.7(4) 6 . ?
C34 C29 N1 122.7(3) . . ?
C34 C29 N1 122.7(3) 6 . ?
C30 C29 N1 118.1(3) 6 . ?
C30 C29 N1 118.1(3) . . ?
C31 C30 C29 120.0(5) . . ?
C31 C30 C30 89.8(3) . 6 ?
C29 C30 C30 57.1(2) . 6 ?
C31 C30 C34 90.4(4) . 6 ?
C29 C30 C34 45.9(3) . 6 ?
C30 C30 C34 87.9(2) 6 6 ?
C31 C30 H30A 120.3 . . ?
C29 C30 H30A 119.6 . . ?
C30 C30 H30A 122.8 6 . ?
C34 C30 H30A 133.6 6 . ?
C30 C31 C32 118.9(5) . . ?
C30 C31 C31 90.2(3) . 6 ?
C32 C31 C31 57.1(2) . 6 ?
C30 C31 C33 89.6(4) . 6 ?
C32 C31 C33 44.5(3) . 6 ?
C31 C31 C33 86.8(2) 6 6 ?
C30 C31 H31A 120.4 . . ?
C32 C31 H31A 120.7 . . ?
C31 C31 H31A 123.7 6 . ?
C33 C31 H31A 133.9 6 . ?
C33 C32 C33 58.0(5) 6 . ?
C33 C32 C31 88.8(4) 6 . ?
C33 C32 C31 120.3(4) . . ?
C33 C32 C31 120.3(4) 6 6 ?
C33 C32 C31 88.7(4) . 6 ?
C31 C32 C31 65.7(5) . 6 ?
C33 C32 C35 122.1(4) 6 . ?
C33 C32 C35 122.1(4) . . ?
C31 C32 C35 117.5(3) . . ?
C31 C32 C35 117.6(3) 6 . ?
C33 C33 C32 61.0(2) 6 . ?
C33 C33 C34 91.8(3) 6 . ?
C32 C33 C34 120.9(5) . . ?
C33 C33 C31 93.2(2) 6 6 ?
C32 C33 C31 46.8(3) . 6 ?
C34 C33 C31 89.3(4) . 6 ?
C33 C33 C34 45.53(19) 6 6 ?
C32 C33 C34 90.9(3) . 6 ?
C34 C33 C34 46.3(4) . 6 ?
C31 C33 C34 91.8(3) 6 6 ?
C33 C33 H33A 119.5 6 . ?
C32 C33 H33A 119.7 . . ?
C34 C33 H33A 119.4 . . ?
C31 C33 H33A 133.2 6 . ?
C34 C33 H33A 135.0 6 . ?
C29 C34 C33 120.4(5) . . ?
C29 C34 C34 59.3(2) . 6 ?
C33 C34 C34 88.2(3) . 6 ?
C29 C34 C30 47.9(3) . 6 ?
C33 C34 C30 90.8(4) . 6 ?
C34 C34 C30 92.1(2) 6 6 ?
C29 C34 C33 90.9(3) . 6 ?
C33 C34 C33 42.7(3) . 6 ?
C34 C34 C33 45.53(19) 6 6 ?
C30 C34 C33 92.0(3) 6 6 ?
C29 C34 H34A 119.6 . . ?
C33 C34 H34A 119.9 . . ?
C34 C34 H34A 120.5 6 . ?
C30 C34 H34A 133.5 6 . ?
C33 C34 H34A 134.5 6 . ?
C40 C35 C40 105.5(5) . 6 ?
C40 C35 C36 39.8(3) . 6 ?
C40 C35 C36 121.3(4) 6 6 ?
C40 C35 C36 121.3(4) . . ?
C40 C35 C36 39.8(3) 6 . ?
C36 C35 C36 108.1(6) 6 . ?
C40 C35 C32 118.7(3) . . ?
C40 C35 C32 118.7(3) 6 . ?
C36 C35 C32 119.9(3) 6 . ?
C36 C35 C32 119.9(3) . . ?
C40 C36 C37 92.8(7) 6 . ?
C40 C36 C35 67.8(5) 6 . ?
C37 C36 C35 118.9(5) . . ?
C40 C36 C39 57.6(6) 6 6 ?
C37 C36 C39 35.2(3) . 6 ?
C35 C36 C39 101.9(5) . 6 ?
C40 C36 H36A 111.3 6 . ?
C37 C36 H36A 120.3 . . ?
C35 C36 H36A 120.8 . . ?
C39 C36 H36A 128.3 6 . ?
C39 C37 C36 89.2(6) 6 . ?
C39 C37 C38 68.0(5) 6 . ?
C36 C37 C38 120.1(5) . . ?
C39 C37 C40 56.0(5) 6 6 ?
C36 C37 C40 33.2(3) . 6 ?
C38 C37 C40 101.2(4) . 6 ?
C39 C37 H37A 110.6 6 . ?
C36 C37 H37A 119.9 . . ?
C38 C37 H37A 120.0 . . ?
C40 C37 H37A 128.4 6 . ?
C39 C38 C39 105.3(6) . 6 ?
C39 C38 C37 120.6(4) . . ?
C39 C38 C37 41.1(3) 6 . ?
C39 C38 C37 41.1(3) . 6 ?
C39 C38 C37 120.6(4) 6 6 ?
C37 C38 C37 105.1(5) . 6 ?
C39 C38 N2 118.0(3) . . ?
C39 C38 N2 118.0(3) 6 . ?
C37 C38 N2 121.2(3) . . ?
C37 C38 N2 121.2(3) 6 . ?
C37 C39 C38 70.9(5) 6 . ?
C37 C39 C40 89.4(6) 6 . ?
C38 C39 C40 119.6(5) . . ?
C37 C39 C36 55.5(5) 6 6 ?
C38 C39 C36 103.9(5) . 6 ?
C40 C39 C36 33.9(3) . 6 ?
C37 C39 H39A 109.2 6 . ?
C38 C39 H39A 120.6 . . ?
C40 C39 H39A 119.8 . . ?
C36 C39 H39A 125.3 6 . ?
C36 C40 C35 72.4(5) 6 . ?
C36 C40 C39 88.5(6) 6 . ?
C35 C40 C39 119.4(5) . . ?
C36 C40 C37 54.0(5) 6 6 ?
C35 C40 C37 102.2(4) . 6 ?
C39 C40 C37 34.5(3) . 6 ?
C36 C40 H40A 108.5 6 . ?
C35 C40 H40A 120.6 . . ?
C39 C40 H40A 119.9 . . ?
C37 C40 H40A 126.8 6 . ?
C46 C41 C42 119.8(3) . . ?
C46 C41 N2 116.3(3) . . ?
C42 C41 N2 123.9(2) . . ?
C43 C42 C41 119.9(3) . . ?
C43 C42 H42A 120.1 . . ?
C41 C42 H42A 120.1 . . ?
C42 C43 C44 120.4(3) . . ?
C42 C43 H43A 119.8 . . ?
C44 C43 H43A 119.8 . . ?
C45 C44 C43 120.1(3) . . ?
C45 C44 C49 119.9(2) . . ?
C43 C44 C49 119.9(3) . . ?
C44 C45 C46 119.5(3) . . ?
C44 C45 H45A 120.2 . . ?
C46 C45 H45A 120.2 . . ?
C41 C46 C45 120.3(3) . . ?
C41 C46 H46A 119.9 . . ?
C45 C46 H46A 119.9 . . ?
N4 C47 C48 119.8(2) . . ?
N4 C47 H47A 120.1 . . ?
C48 C47 H47A 120.1 . . ?
C47 C48 C49 120.2(2) . . ?
C47 C48 H48A 119.9 . . ?
C49 C48 H48A 119.9 . . ?
C50 C49 C48 119.7(2) . . ?
C50 C49 C44 117.3(2) . . ?
C48 C49 C44 123.0(2) . . ?
C49 C50 C51 119.9(3) . . ?
C49 C50 H50A 120.1 . . ?
C51 C50 H50A 120.1 . . ?
N4 C51 C50 120.4(2) . . ?
N4 C51 H51A 119.8 . . ?
C50 C51 H51A 119.8 . . ?
O1 Co1 O2 100.57(7) . 7_657 ?
O1 Co1 N4 94.62(8) . 3_456 ?
O2 Co1 N4 87.65(7) 7_657 3_456 ?
O1 Co1 O1W 80.68(7) . . ?
O2 Co1 O1W 177.29(7) 7_657 . ?
N4 Co1 O1W 89.86(8) 3_456 . ?
O1 Co1 O3 163.82(7) . 8_556 ?
O2 Co1 O3 94.44(7) 7_657 8_556 ?
N4 Co1 O3 91.97(8) 3_456 8_556 ?
O1W Co1 O3 84.58(7) . 8_556 ?
O1 Co1 N3 86.30(8) . . ?
O2 Co1 N3 88.79(7) 7_657 . ?
N4 Co1 N3 176.43(8) 3_456 . ?
O1W Co1 N3 93.70(7) . . ?
O3 Co1 N3 88.04(7) 8_556 . ?
C29 N1 C26' 118.00(14) . 6 ?
C29 N1 C26 118.00(14) . 6 ?
C26' N1 C26 0.0(2) 6 6 ?
C29 N1 C26 118.00(14) . . ?
C26' N1 C26 123.9(3) 6 . ?
C26 N1 C26 123.9(3) 6 . ?
C41 N2 C41 108.4(3) . 6 ?
C41 N2 C38 123.58(15) . . ?
C41 N2 C38 123.58(15) 6 . ?
C51 N4 C47 120.0(2) . . ?
C51 N4 Co1 120.35(17) . 3_544 ?
C47 N4 Co1 119.60(17) . 3_544 ?
C14 O1 Co1 133.05(18) . . ?
C14 O2 Co1 161.60(17) . 7_657 ?
C15 O3 Co1 134.67(17) . 8_454 ?
Co1 O1W H1W1 109.5 . . ?
Co1 O1W H1W3 109.3 . . ?
H1W1 O1W H1W3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.0(4) . . . . ?
C14 C1 C2 C3 -171.4(2) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C2 C3 C4 C7 172.0(3) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C7 C4 C5 C6 -172.9(2) . . . . ?
C2 C1 C6 C5 1.0(4) . . . . ?
C14 C1 C6 C5 170.3(2) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
C5 C4 C7 C16 -179.3(2) . . . . ?
C3 C4 C7 C16 8.9(4) . . . . ?
C5 C4 C7 C8 -58.3(3) . . . . ?
C3 C4 C7 C8 129.9(3) . . . . ?
C5 C4 C7 C17 63.4(3) . . . . ?
C3 C4 C7 C17 -108.3(3) . . . . ?
C4 C7 C8 C9 -48.1(4) . . . . ?
C16 C7 C8 C9 76.3(3) . . . . ?
C17 C7 C8 C9 -153.6(3) . . . . ?
C4 C7 C8 C13 134.1(3) . . . . ?
C16 C7 C8 C13 -101.5(3) . . . . ?
C17 C7 C8 C13 28.6(3) . . . . ?
C13 C8 C9 C10 -0.4(4) . . . . ?
C7 C8 C9 C10 -178.0(2) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
C9 C10 C11 C15 174.9(2) . . . . ?
C10 C11 C12 C13 -0.9(4) . . . . ?
C15 C11 C12 C13 -175.8(2) . . . . ?
C11 C12 C13 C8 0.6(4) . . . . ?
C9 C8 C13 C12 0.0(4) . . . . ?
C7 C8 C13 C12 178.0(2) . . . . ?
C2 C1 C14 O1 -23.6(4) . . . . ?
C6 C1 C14 O1 166.6(3) . . . . ?
C2 C1 C14 O2 165.7(2) . . . . ?
C6 C1 C14 O2 -4.2(4) . . . . ?
C10 C11 C15 O4 -23.3(4) . . . . ?
C12 C11 C15 O4 151.3(2) . . . . ?
C10 C11 C15 O3 169.6(3) . . . . ?
C12 C11 C15 O3 -15.8(4) . . . . ?
C4 C7 C16 F1 99.2(3) . . . . ?
C8 C7 C16 F1 -23.3(3) . . . . ?
C17 C7 C16 F1 -156.1(2) . . . . ?
C4 C7 C16 F3 -22.6(3) . . . . ?
C8 C7 C16 F3 -145.1(2) . . . . ?
C17 C7 C16 F3 82.2(3) . . . . ?
C4 C7 C16 F2 -142.5(2) . . . . ?
C8 C7 C16 F2 95.0(3) . . . . ?
C17 C7 C16 F2 -37.7(3) . . . . ?
C4 C7 C17 F4 161.3(2) . . . . ?
C16 C7 C17 F4 44.0(3) . . . . ?
C8 C7 C17 F4 -83.5(3) . . . . ?
C4 C7 C17 F6 -69.0(2) . . . . ?
C16 C7 C17 F6 173.6(2) . . . . ?
C8 C7 C17 F6 46.2(3) . . . . ?
C4 C7 C17 F5 46.4(2) . . . . ?
C16 C7 C17 F5 -71.0(3) . . . . ?
C8 C7 C17 F5 161.5(2) . . . . ?
C22 N3 C18 C19 0.5(12) . . . . ?
Co1 N3 C18 C19 174.7(8) . . . . ?
N3 C18 C19 C20 5.7(19) . . . . ?
C18 C19 C20 C21 -8(3) . . . . ?
C18 C19 C20 C23 177.0(17) . . . . ?
C19 C20 C21 C22 4(3) . . . . ?
C23 C20 C21 C22 179(2) . . . . ?
C20 C21 C22 N3 2(2) . . . . ?
C18 N3 C22 C21 -4.5(13) . . . . ?
Co1 N3 C22 C21 -177.9(9) . . . . ?
C19 C20 C23 C24 3(4) . . . . ?
C21 C20 C23 C24 -172(2) . . . . ?
C19 C20 C23 C28 174(3) . . . . ?
C21 C20 C23 C28 0(4) . . . . ?
C28 C23 C24 C25 16(4) . . . . ?
C20 C23 C24 C25 -174(2) . . . . ?
C28 C23 C24 C24 161(4) . . . 2_757 ?
C20 C23 C24 C24 -28(6) . . . 2_757 ?
C23 C24 C25 C26 -15(3) . . . . ?
C24 C24 C25 C26 -176.8(18) 2_757 . . . ?
C24 C25 C26 C27 7(3) . . . . ?
C24 C25 C26 N1 -174.6(15) . . . . ?
C25 C26 C27 C28 0(4) . . . . ?
N1 C26 C27 C28 -178(3) . . . . ?
C26 C27 C28 C23 0(5) . . . . ?
C24 C23 C28 C27 -8(6) . . . . ?
C20 C23 C28 C27 180(3) . . . . ?
C18' C19' C20' C21' 5(2) . . . . ?
C18' C19' C20' C23' -176.2(19) . . . . ?
C19' C20' C21' C22' -5(2) . . . . ?
C23' C20' C21' C22' 176.4(18) . . . . ?
C21' C20' C23' C28' -7(4) . . . . ?
C19' C20' C23' C28' 174(3) . . . . ?
C21' C20' C23' C24' 158(2) . . . . ?
C19' C20' C23' C24' -21(4) . . . . ?
C28' C23' C24' C25' -9(4) . . . . ?
C20' C23' C24' C25' -175(2) . . . . ?
C28' C23' C24' C24' 129(5) . . . 2_757 ?
C20' C23' C24' C24' -37(6) . . . 2_757 ?
C23' C24' C25' C25' -168(3) . . . 2_757 ?
C24' C24' C25' C25' 34.4(16) 2_757 . . 2_757 ?
C20' C23' C28' C27' 172(3) . . . . ?
C24' C23' C28' C27' 7(5) . . . . ?
C34 C29 C30 C31 2.6(7) . . . . ?
C34 C29 C30 C31 56.7(5) 6 . . . ?
C30 C29 C30 C31 -67.8(5) 6 . . . ?
N1 C29 C30 C31 -178.0(4) . . . . ?
C34 C29 C30 C30 70.4(3) . . . 6 ?
C34 C29 C30 C30 124.5(3) 6 . . 6 ?
N1 C29 C30 C30 -110.2(3) . . . 6 ?
C34 C29 C30 C34 -54.1(5) . . . 6 ?
C30 C29 C30 C34 -124.5(3) 6 . . 6 ?
N1 C29 C30 C34 125.3(3) . . . 6 ?
C29 C30 C31 C32 -0.8(7) . . . . ?
C30 C30 C31 C32 -51.8(4) 6 . . . ?
C34 C30 C31 C32 36.1(5) 6 . . . ?
C29 C30 C31 C31 51.0(4) . . . 6 ?
C30 C30 C31 C31 0.001(1) 6 . . 6 ?
C34 C30 C31 C31 87.9(2) 6 . . 6 ?
C29 C30 C31 C33 -35.8(5) . . . 6 ?
C30 C30 C31 C33 -86.8(2) 6 . . 6 ?
C34 C30 C31 C33 1.1(3) 6 . . 6 ?
C30 C31 C32 C33 -54.9(5) . . . 6 ?
C31 C31 C32 C33 -124.3(3) 6 . . 6 ?
C30 C31 C32 C33 -3.7(7) . . . . ?
C31 C31 C32 C33 -73.1(3) 6 . . . ?
C33 C31 C32 C33 51.2(5) 6 . . . ?
C30 C31 C32 C31 69.4(6) . . . 6 ?
C33 C31 C32 C31 124.3(3) 6 . . 6 ?
C30 C31 C32 C35 179.1(4) . . . . ?
C31 C31 C32 C35 109.7(3) 6 . . . ?
C33 C31 C32 C35 -126.0(4) 6 . . . ?
C31 C32 C33 C33 -66.8(3) . . . 6 ?
C31 C32 C33 C33 -127.5(3) 6 . . 6 ?
C35 C32 C33 C33 110.3(3) . . . 6 ?
C33 C32 C33 C34 73.1(5) 6 . . . ?
C31 C32 C33 C34 6.4(7) . . . . ?
C31 C32 C33 C34 -54.4(5) 6 . . . ?
C35 C32 C33 C34 -176.5(4) . . . . ?
C33 C32 C33 C31 127.5(3) 6 . . 6 ?
C31 C32 C33 C31 60.7(5) . . . 6 ?
C35 C32 C33 C31 -122.2(3) . . . 6 ?
C33 C32 C33 C34 35.9(3) 6 . . 6 ?
C31 C32 C33 C34 -30.9(4) . . . 6 ?
C31 C32 C33 C34 -91.6(3) 6 . . 6 ?
C35 C32 C33 C34 146.2(2) . . . 6 ?
C34 C29 C34 C33 -67.0(6) 6 . . . ?
C30 C29 C34 C33 59.4(5) 6 . . . ?
C30 C29 C34 C33 -0.1(7) . . . . ?
N1 C29 C34 C33 -179.4(4) . . . . ?
C30 C29 C34 C34 126.4(3) 6 . . 6 ?
C30 C29 C34 C34 66.9(3) . . . 6 ?
N1 C29 C34 C34 -112.4(3) . . . 6 ?
C34 C29 C34 C30 -126.4(3) 6 . . 6 ?
C30 C29 C34 C30 -59.4(4) . . . 6 ?
N1 C29 C34 C30 121.3(3) . . . 6 ?
C34 C29 C34 C33 -34.5(3) 6 . . 6 ?
C30 C29 C34 C33 91.8(3) 6 . . 6 ?
C30 C29 C34 C33 32.4(4) . . . 6 ?
N1 C29 C34 C33 -146.9(3) . . . 6 ?
C33 C33 C34 C29 52.4(5) 6 . . . ?
C32 C33 C34 C29 -4.5(8) . . . . ?
C31 C33 C34 C29 -40.8(5) 6 . . . ?
C34 C33 C34 C29 52.4(5) 6 . . . ?
C33 C33 C34 C34 -0.001(2) 6 . . 6 ?
C32 C33 C34 C34 -56.8(4) . . . 6 ?
C31 C33 C34 C34 -93.2(2) 6 . . 6 ?
C33 C33 C34 C30 92.0(2) 6 . . 6 ?
C32 C33 C34 C30 35.2(5) . . . 6 ?
C31 C33 C34 C30 -1.1(3) 6 . . 6 ?
C34 C33 C34 C30 92.0(2) 6 . . 6 ?
C32 C33 C34 C33 -56.8(4) . . . 6 ?
C31 C33 C34 C33 -93.2(2) 6 . . 6 ?
C34 C33 C34 C33 0.001(2) 6 . . 6 ?
C33 C32 C35 C40 100.0(5) 6 . . . ?
C33 C32 C35 C40 30.2(5) . . . . ?
C31 C32 C35 C40 -152.6(4) . . . . ?
C31 C32 C35 C40 -77.1(5) 6 . . . ?
C33 C32 C35 C40 -30.2(5) 6 . . 6 ?
C33 C32 C35 C40 -100.0(5) . . . 6 ?
C31 C32 C35 C40 77.1(5) . . . 6 ?
C31 C32 C35 C40 152.6(4) 6 . . 6 ?
C33 C32 C35 C36 145.9(5) 6 . . 6 ?
C33 C32 C35 C36 76.1(6) . . . 6 ?
C31 C32 C35 C36 -106.8(5) . . . 6 ?
C31 C32 C35 C36 -31.3(6) 6 . . 6 ?
C33 C32 C35 C36 -76.1(6) 6 . . . ?
C33 C32 C35 C36 -145.9(5) . . . . ?
C31 C32 C35 C36 31.3(6) . . . . ?
C31 C32 C35 C36 106.8(5) 6 . . . ?
C40 C35 C36 C40 -75.9(7) . . . 6 ?
C36 C35 C36 C40 -117.5(6) 6 . . 6 ?
C32 C35 C36 C40 100.1(6) . . . 6 ?
C40 C35 C36 C37 4.5(9) . . . . ?
C40 C35 C36 C37 80.5(8) 6 . . . ?
C36 C35 C36 C37 -37.1(9) 6 . . . ?
C32 C35 C36 C37 -179.5(5) . . . . ?
C40 C35 C36 C39 -28.6(7) . . . 6 ?
C40 C35 C36 C39 47.3(5) 6 . . 6 ?
C36 C35 C36 C39 -70.2(6) 6 . . 6 ?
C32 C35 C36 C39 147.4(4) . . . 6 ?
C40 C36 C37 C39 -2.0(7) 6 . . 6 ?
C35 C36 C37 C39 -68.1(7) . . . 6 ?
C40 C36 C37 C38 61.8(8) 6 . . . ?
C35 C36 C37 C38 -4.3(9) . . . . ?
C39 C36 C37 C38 63.9(6) 6 . . . ?
C35 C36 C37 C40 -66.1(7) . . . 6 ?
C39 C36 C37 C40 2.0(7) 6 . . 6 ?
C39 C37 C38 C39 77.8(8) 6 . . . ?
C36 C37 C38 C39 2.3(10) . . . . ?
C40 C37 C38 C39 31.8(7) 6 . . . ?
C36 C37 C38 C39 -75.5(7) . . . 6 ?
C40 C37 C38 C39 -46.0(5) 6 . . 6 ?
C39 C37 C38 C37 119.5(6) 6 . . 6 ?
C36 C37 C38 C37 44.0(9) . . . 6 ?
C40 C37 C38 C37 73.5(6) 6 . . 6 ?
C39 C37 C38 N2 -98.1(6) 6 . . . ?
C36 C37 C38 N2 -173.6(5) . . . . ?
C40 C37 C38 N2 -144.1(4) 6 . . . ?
C39 C38 C39 C37 119.3(6) 6 . . 6 ?
C37 C38 C39 C37 77.5(8) . . . 6 ?
N2 C38 C39 C37 -106.4(5) . . . 6 ?
C39 C38 C39 C40 41.3(9) 6 . . . ?
C37 C38 C39 C40 -0.5(10) . . . . ?
C37 C38 C39 C40 -78.0(7) 6 . . . ?
N2 C38 C39 C40 175.6(5) . . . . ?
C39 C38 C39 C36 73.9(7) 6 . . 6 ?
C37 C38 C39 C36 32.1(8) . . . 6 ?
C37 C38 C39 C36 -45.4(5) 6 . . 6 ?
N2 C38 C39 C36 -151.8(4) . . . 6 ?
C40 C35 C40 C36 -120.7(6) 6 . . 6 ?
C36 C35 C40 C36 -80.6(7) . . . 6 ?
C32 C35 C40 C36 103.3(6) . . . 6 ?
C40 C35 C40 C39 -42.8(9) 6 . . . ?
C36 C35 C40 C39 77.9(7) 6 . . . ?
C36 C35 C40 C39 -2.7(9) . . . . ?
C32 C35 C40 C39 -178.8(5) . . . . ?
C40 C35 C40 C37 -75.0(6) 6 . . 6 ?
C36 C35 C40 C37 45.7(5) 6 . . 6 ?
C36 C35 C40 C37 -34.9(7) . . . 6 ?
C32 C35 C40 C37 149.0(3) . . . 6 ?
C37 C39 C40 C36 2.0(7) 6 . . 6 ?
C38 C39 C40 C36 69.5(8) . . . 6 ?
C37 C39 C40 C35 -66.8(7) 6 . . . ?
C38 C39 C40 C35 0.7(9) . . . . ?
C36 C39 C40 C35 -68.8(6) 6 . . . ?
C38 C39 C40 C37 67.5(6) . . . 6 ?
C36 C39 C40 C37 -2.0(7) 6 . . 6 ?
C46 C41 C42 C43 0.3(4) . . . . ?
N2 C41 C42 C43 -178.4(2) . . . . ?
C41 C42 C43 C44 -0.9(4) . . . . ?
C42 C43 C44 C45 1.1(4) . . . . ?
C42 C43 C44 C49 179.1(2) . . . . ?
C43 C44 C45 C46 -0.8(4) . . . . ?
C49 C44 C45 C46 -178.8(2) . . . . ?
C42 C41 C46 C45 0.0(4) . . . . ?
N2 C41 C46 C45 178.8(2) . . . . ?
C44 C45 C46 C41 0.2(4) . . . . ?
N4 C47 C48 C49 -1.7(4) . . . . ?
C47 C48 C49 C50 1.0(4) . . . . ?
C47 C48 C49 C44 -178.2(2) . . . . ?
C45 C44 C49 C50 -23.3(4) . . . . ?
C43 C44 C49 C50 158.7(3) . . . . ?
C45 C44 C49 C48 155.9(3) . . . . ?
C43 C44 C49 C48 -22.1(4) . . . . ?
C48 C49 C50 C51 -0.3(4) . . . . ?
C44 C49 C50 C51 178.9(2) . . . . ?
C49 C50 C51 N4 0.3(4) . . . . ?
C22 N3 Co1 O1 -16.3(5) . . . . ?
C18 N3 Co1 O1 170.1(5) . . . . ?
C22 N3 Co1 O2 84.4(5) . . . 7_657 ?
C18 N3 Co1 O2 -89.3(5) . . . 7_657 ?
C22 N3 Co1 N4 88.7(15) . . . 3_456 ?
C18 N3 Co1 N4 -84.9(15) . . . 3_456 ?
C22 N3 Co1 O1W -96.7(5) . . . . ?
C18 N3 Co1 O1W 89.7(5) . . . . ?
C22 N3 Co1 O3 178.8(5) . . . 8_556 ?
C18 N3 Co1 O3 5.2(5) . . . 8_556 ?
C34 C29 N1 C26' 125.3(4) . . . 6 ?
C34 C29 N1 C26' 50.6(5) 6 . . 6 ?
C30 C29 N1 C26' -130.0(3) 6 . . 6 ?
C30 C29 N1 C26' -54.0(4) . . . 6 ?
C34 C29 N1 C26 125.3(4) . . . 6 ?
C34 C29 N1 C26 50.6(5) 6 . . 6 ?
C30 C29 N1 C26 -130.0(3) 6 . . 6 ?
C30 C29 N1 C26 -54.0(4) . . . 6 ?
C34 C29 N1 C26 -50.6(5) . . . . ?
C34 C29 N1 C26 -125.3(4) 6 . . . ?
C30 C29 N1 C26 54.0(4) 6 . . . ?
C30 C29 N1 C26 130.0(3) . . . . ?
C25 C26 N1 C29 -98.6(12) . . . . ?
C27 C26 N1 C29 79.7(16) . . . . ?
C25 C26 N1 C26' 85.7(12) . . . 6 ?
C27 C26 N1 C26' -96.0(16) . . . 6 ?
C25 C26 N1 C26 85.7(12) . . . 6 ?
C27 C26 N1 C26 -96.0(16) . . . 6 ?
C46 C41 N2 C41 108.3(3) . . . 6 ?
C42 C41 N2 C41 -72.9(4) . . . 6 ?
C46 C41 N2 C38 -94.7(4) . . . . ?
C42 C41 N2 C38 84.0(4) . . . . ?
C39 C38 N2 C41 -141.0(4) . . . . ?
C39 C38 N2 C41 -12.5(6) 6 . . . ?
C37 C38 N2 C41 35.1(6) . . . . ?
C37 C38 N2 C41 171.5(4) 6 . . . ?
C39 C38 N2 C41 12.5(6) . . . 6 ?
C39 C38 N2 C41 141.0(4) 6 . . 6 ?
C37 C38 N2 C41 -171.5(4) . . . 6 ?
C37 C38 N2 C41 -35.1(6) 6 . . 6 ?
C50 C51 N4 C47 -1.0(4) . . . . ?
C50 C51 N4 Co1 177.4(2) . . . 3_544 ?
C48 C47 N4 C51 1.7(4) . . . . ?
C48 C47 N4 Co1 -176.75(19) . . . 3_544 ?
O2 C14 O1 Co1 -9.4(5) . . . . ?
C1 C14 O1 Co1 -178.03(17) . . . . ?
O2 Co1 O1 C14 25.5(3) 7_657 . . . ?
N4 Co1 O1 C14 -62.9(2) 3_456 . . . ?
O1W Co1 O1 C14 -152.0(2) . . . . ?
O3 Co1 O1 C14 -176.6(2) 8_556 . . . ?
N3 Co1 O1 C14 113.6(2) . . . . ?
O1 C14 O2 Co1 -70.1(7) . . . 7_657 ?
C1 C14 O2 Co1 99.6(5) . . . 7_657 ?
O4 C15 O3 Co1 3.7(4) . . . 8_454 ?
C11 C15 O3 Co1 169.21(17) . . . 8_454 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        28.36
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.060
