# 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 1047954'
_audit_update_record             
;
2015-03-03 deposited with the CCDC.
2015-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H32 Co N10 O12'
_chemical_formula_weight         855.65

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'
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   '

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                   17.733(2)
_cell_length_b                   8.1319(11)
_cell_length_c                   26.416(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.854(2)
_cell_angle_gamma                90.00
_cell_volume                     3728.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4989
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.17

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1764
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8724
_exptl_absorpt_correction_T_max  0.8905
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12885
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         28.30
_reflns_number_total             4608
_reflns_number_gt                3873
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0837P)²+2.6372P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4608
_refine_ls_number_parameters     268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1421
_refine_ls_wR_factor_gt          0.1351
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
N1 N 0.04458(12) -0.2298(2) -0.16802(6) 0.0441(4) Uani 1 1 d . . .
C16 C 0.10682(14) -0.1479(3) -0.14687(8) 0.0477(5) Uani 1 1 d . . .
H16 H 0.1365 -0.0879 -0.1655 0.057 Uiso 1 1 calc R . .
C18 C 0.01856(14) -0.2999(3) -0.12746(8) 0.0497(5) Uani 1 1 d . . .
H18 H -0.0248 -0.3664 -0.1306 0.060 Uiso 1 1 calc R . .
Co1 Co 0.0000 0.23591(4) 0.2500 0.03503(13) Uani 1 2 d S . .
O1 O 0.0000 0.4928(3) 0.2500 0.0528(5) Uani 1 2 d S . .
H1A H 0.0268 0.5495 0.2332 0.079 Uiso 1 1 d R . .
O2 O 0.0000 -0.0228(3) 0.2500 0.0595(6) Uani 1 2 d S . .
H2A H 0.0234 -0.0909 0.2343 0.089 Uiso 1 1 d R . .
O3 O 0.37060(8) 0.1110(2) 0.03970(6) 0.0494(4) Uani 1 1 d . . .
N2 N 0.12255(11) -0.1612(2) -0.09485(6) 0.0448(4) Uani 1 1 d . . .
N4 N 0.21165(10) 0.2332(2) 0.19533(6) 0.0378(4) Uani 1 1 d . . .
N3 N 0.11559(11) 0.2424(2) 0.23681(7) 0.0406(4) Uani 1 1 d . . .
C12 C 0.25771(14) -0.0835(3) -0.07601(8) 0.0509(5) Uani 1 1 d . . .
H12 H 0.2614 -0.1251 -0.1082 0.061 Uiso 1 1 calc R . .
C11 C 0.32192(13) -0.0152(3) -0.04473(8) 0.0519(5) Uani 1 1 d . . .
H11 H 0.3688 -0.0073 -0.0552 0.062 Uiso 1 1 calc R . .
C10 C 0.31282(12) 0.0410(3) 0.00312(8) 0.0433(4) Uani 1 1 d . . .
C13 C 0.24334(11) 0.0314(3) 0.02000(7) 0.0396(4) Uani 1 1 d . . .
C14 C 0.17872(12) -0.0348(3) -0.01232(7) 0.0437(5) Uani 1 1 d . . .
H14 H 0.1316 -0.0407 -0.0022 0.052 Uiso 1 1 calc R . .
C15 C 0.18725(12) -0.0916(3) -0.06037(7) 0.0442(5) Uani 1 1 d . . .
C8 C 0.25978(11) 0.0992(3) 0.07197(7) 0.0382(4) Uani 1 1 d . . .
C9 C 0.33747(12) 0.1433(3) 0.08155(8) 0.0428(4) Uani 1 1 d . . .
C6 C 0.37558(13) 0.2089(3) 0.12769(9) 0.0504(5) Uani 1 1 d . . .
H6 H 0.4276 0.2356 0.1334 0.060 Uiso 1 1 calc R . .
C5 C 0.33251(12) 0.2334(3) 0.16548(8) 0.0440(5) Uani 1 1 d . . .
H5 H 0.3564 0.2750 0.1976 0.053 Uiso 1 1 calc R . .
C4 C 0.25416(11) 0.1968(2) 0.15602(7) 0.0369(4) Uani 1 1 d . . .
C7 C 0.21653(11) 0.1287(3) 0.10949(7) 0.0391(4) Uani 1 1 d . . .
H7 H 0.1643 0.1035 0.1036 0.047 Uiso 1 1 calc R . .
C2 C 0.23260(14) 0.3419(3) 0.23581(9) 0.0577(6) Uani 1 1 d . . .
H2 H 0.2784 0.4010 0.2443 0.069 Uiso 1 1 calc R . .
C1 C 0.17326(14) 0.3452(3) 0.26069(9) 0.0540(6) Uani 1 1 d . . .
H1 H 0.1717 0.4083 0.2898 0.065 Uiso 1 1 calc R . .
C3 C 0.14118(12) 0.1768(3) 0.19782(7) 0.0381(4) Uani 1 1 d . . .
H3 H 0.1138 0.1008 0.1749 0.046 Uiso 1 1 calc R . .
C17 C 0.06538(15) -0.2578(3) -0.08237(9) 0.0508(6) Uani 1 1 d . . .
H17 H 0.0600 -0.2881 -0.0493 0.061 Uiso 1 1 calc R . .
O1W O 0.0173(4) 0.8107(9) 0.0304(2) 0.258(3) Uani 1 1 d . . .
H1WB H -0.0184 0.7494 0.0369 0.386 Uiso 1 1 d R . .
H1WA H 0.0386 0.8362 0.0612 0.386 Uiso 1 1 d R . .
O5 O 0.07262(14) 0.7392(2) 0.20550(9) 0.0701(6) Uani 1 1 d . . .
O6 O 0.11234(19) 0.5944(4) 0.14909(13) 0.1166(10) Uani 1 1 d . . .
O7 O 0.0906(3) 0.8446(4) 0.13619(12) 0.170(2) Uani 1 1 d . . .
N5 N 0.09266(14) 0.7270(3) 0.16345(9) 0.0570(5) 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
N1 C16 1.311(3) . ?
N1 C18 1.374(3) . ?
N1 Co1 2.1480(17) 5 ?
C16 N2 1.349(2) . ?
C16 H16 0.9300 . ?
C18 C17 1.348(3) . ?
C18 H18 0.9300 . ?
Co1 O1 2.089(2) . ?
Co1 O2 2.104(2) . ?
Co1 N1 2.1480(17) 6_556 ?
Co1 N1 2.1480(17) 5 ?
Co1 N3 2.1492(18) 2 ?
Co1 N3 2.1492(18) . ?
O1 H1A 0.8500 . ?
O2 H2A 0.8500 . ?
O3 C10 1.379(3) . ?
O3 C9 1.380(2) . ?
N2 C17 1.375(3) . ?
N2 C15 1.427(3) . ?
N4 C3 1.345(3) . ?
N4 C2 1.378(3) . ?
N4 C4 1.434(2) . ?
N3 C3 1.320(2) . ?
N3 C1 1.370(3) . ?
C12 C11 1.379(3) . ?
C12 C15 1.396(3) . ?
C12 H12 0.9300 . ?
C11 C10 1.384(3) . ?
C11 H11 0.9300 . ?
C10 C13 1.396(3) . ?
C13 C14 1.389(3) . ?
C13 C8 1.453(3) . ?
C14 C15 1.388(3) . ?
C14 H14 0.9300 . ?
C8 C7 1.393(3) . ?
C8 C9 1.395(3) . ?
C9 C6 1.374(3) . ?
C6 C5 1.390(3) . ?
C6 H6 0.9300 . ?
C5 C4 1.392(3) . ?
C5 H5 0.9300 . ?
C4 C7 1.388(3) . ?
C7 H7 0.9300 . ?
C2 C1 1.351(3) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C3 H3 0.9300 . ?
C17 H17 0.9300 . ?
O1W H1WB 0.8501 . ?
O1W H1WA 0.8499 . ?
O5 N5 1.238(3) . ?
O6 N5 1.217(3) . ?
O7 N5 1.193(4) . ?

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
C16 N1 C18 105.44(18) . . ?
C16 N1 Co1 122.99(14) . 5 ?
C18 N1 Co1 131.57(16) . 5 ?
N1 C16 N2 111.91(19) . . ?
N1 C16 H16 124.0 . . ?
N2 C16 H16 124.0 . . ?
C17 C18 N1 109.8(2) . . ?
C17 C18 H18 125.1 . . ?
N1 C18 H18 125.1 . . ?
O1 Co1 O2 180.000(1) . . ?
O1 Co1 N1 91.33(5) . 6_556 ?
O2 Co1 N1 88.67(5) . 6_556 ?
O1 Co1 N1 91.33(5) . 5 ?
O2 Co1 N1 88.67(5) . 5 ?
N1 Co1 N1 177.35(10) 6_556 5 ?
O1 Co1 N3 88.59(4) . 2 ?
O2 Co1 N3 91.41(4) . 2 ?
N1 Co1 N3 90.16(7) 6_556 2 ?
N1 Co1 N3 89.90(7) 5 2 ?
O1 Co1 N3 88.59(4) . . ?
O2 Co1 N3 91.41(4) . . ?
N1 Co1 N3 89.90(7) 6_556 . ?
N1 Co1 N3 90.16(7) 5 . ?
N3 Co1 N3 177.19(9) 2 . ?
Co1 O1 H1A 122.8 . . ?
Co1 O2 H2A 130.7 . . ?
C10 O3 C9 105.24(15) . . ?
C16 N2 C17 106.36(18) . . ?
C16 N2 C15 126.10(19) . . ?
C17 N2 C15 127.53(17) . . ?
C3 N4 C2 106.60(17) . . ?
C3 N4 C4 126.63(16) . . ?
C2 N4 C4 126.62(18) . . ?
C3 N3 C1 105.20(18) . . ?
C3 N3 Co1 127.49(14) . . ?
C1 N3 Co1 125.92(14) . . ?
C11 C12 C15 121.39(19) . . ?
C11 C12 H12 119.3 . . ?
C15 C12 H12 119.3 . . ?
C12 C11 C10 116.3(2) . . ?
C12 C11 H11 121.8 . . ?
C10 C11 H11 121.8 . . ?
O3 C10 C11 124.55(19) . . ?
O3 C10 C13 112.14(17) . . ?
C11 C10 C13 123.3(2) . . ?
C14 C13 C10 119.75(18) . . ?
C14 C13 C8 135.09(18) . . ?
C10 C13 C8 105.16(17) . . ?
C15 C14 C13 117.39(19) . . ?
C15 C14 H14 121.3 . . ?
C13 C14 H14 121.3 . . ?
C14 C15 C12 121.8(2) . . ?
C14 C15 N2 119.44(19) . . ?
C12 C15 N2 118.74(18) . . ?
C7 C8 C9 119.62(18) . . ?
C7 C8 C13 134.81(18) . . ?
C9 C8 C13 105.55(17) . . ?
C6 C9 O3 124.88(19) . . ?
C6 C9 C8 123.22(19) . . ?
O3 C9 C8 111.89(18) . . ?
C9 C6 C5 116.73(19) . . ?
C9 C6 H6 121.6 . . ?
C5 C6 H6 121.6 . . ?
C6 C5 C4 121.04(19) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C7 C4 C5 121.66(18) . . ?
C7 C4 N4 119.68(17) . . ?
C5 C4 N4 118.65(17) . . ?
C4 C7 C8 117.64(18) . . ?
C4 C7 H7 121.2 . . ?
C8 C7 H7 121.2 . . ?
C1 C2 N4 106.1(2) . . ?
C1 C2 H2 126.9 . . ?
N4 C2 H2 126.9 . . ?
C2 C1 N3 110.24(19) . . ?
C2 C1 H1 124.9 . . ?
N3 C1 H1 124.9 . . ?
N3 C3 N4 111.83(17) . . ?
N3 C3 H3 124.1 . . ?
N4 C3 H3 124.1 . . ?
C18 C17 N2 106.48(19) . . ?
C18 C17 H17 126.8 . . ?
N2 C17 H17 126.8 . . ?
H1WB O1W H1WA 98.8 . . ?
O7 N5 O6 119.8(3) . . ?
O7 N5 O5 119.9(3) . . ?
O6 N5 O5 120.3(3) . . ?

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
C18 N1 C16 N2 0.0(3) . . . . ?
Co1 N1 C16 N2 179.19(15) 5 . . . ?
C16 N1 C18 C17 0.5(3) . . . . ?
Co1 N1 C18 C17 -178.55(17) 5 . . . ?
N1 C16 N2 C17 -0.5(3) . . . . ?
N1 C16 N2 C15 177.9(2) . . . . ?
O1 Co1 N3 C3 -121.89(17) . . . . ?
O2 Co1 N3 C3 58.11(17) . . . . ?
N1 Co1 N3 C3 146.78(18) 6_556 . . . ?
N1 Co1 N3 C3 -30.56(18) 5 . . . ?
N3 Co1 N3 C3 -121.89(17) 2 . . . ?
O1 Co1 N3 C1 42.62(19) . . . . ?
O2 Co1 N3 C1 -137.38(19) . . . . ?
N1 Co1 N3 C1 -48.7(2) 6_556 . . . ?
N1 Co1 N3 C1 133.9(2) 5 . . . ?
N3 Co1 N3 C1 42.62(19) 2 . . . ?
C15 C12 C11 C10 1.4(4) . . . . ?
C9 O3 C10 C11 -178.0(2) . . . . ?
C9 O3 C10 C13 1.4(2) . . . . ?
C12 C11 C10 O3 179.2(2) . . . . ?
C12 C11 C10 C13 -0.1(4) . . . . ?
O3 C10 C13 C14 179.4(2) . . . . ?
C11 C10 C13 C14 -1.2(3) . . . . ?
O3 C10 C13 C8 -0.8(2) . . . . ?
C11 C10 C13 C8 178.5(2) . . . . ?
C10 C13 C14 C15 1.2(3) . . . . ?
C8 C13 C14 C15 -178.4(2) . . . . ?
C13 C14 C15 C12 0.1(3) . . . . ?
C13 C14 C15 N2 179.7(2) . . . . ?
C11 C12 C15 C14 -1.4(4) . . . . ?
C11 C12 C15 N2 178.9(2) . . . . ?
C16 N2 C15 C14 145.0(2) . . . . ?
C17 N2 C15 C14 -36.9(3) . . . . ?
C16 N2 C15 C12 -35.3(3) . . . . ?
C17 N2 C15 C12 142.8(2) . . . . ?
C14 C13 C8 C7 -2.0(4) . . . . ?
C10 C13 C8 C7 178.4(2) . . . . ?
C14 C13 C8 C9 179.6(2) . . . . ?
C10 C13 C8 C9 0.0(2) . . . . ?
C10 O3 C9 C6 177.8(2) . . . . ?
C10 O3 C9 C8 -1.4(2) . . . . ?
C7 C8 C9 C6 3.0(3) . . . . ?
C13 C8 C9 C6 -178.3(2) . . . . ?
C7 C8 C9 O3 -177.81(18) . . . . ?
C13 C8 C9 O3 0.9(2) . . . . ?
O3 C9 C6 C5 179.8(2) . . . . ?
C8 C9 C6 C5 -1.1(4) . . . . ?
C9 C6 C5 C4 -1.6(4) . . . . ?
C6 C5 C4 C7 2.5(3) . . . . ?
C6 C5 C4 N4 -176.5(2) . . . . ?
C3 N4 C4 C7 15.8(3) . . . . ?
C2 N4 C4 C7 -159.2(2) . . . . ?
C3 N4 C4 C5 -165.1(2) . . . . ?
C2 N4 C4 C5 19.9(3) . . . . ?
C5 C4 C7 C8 -0.6(3) . . . . ?
N4 C4 C7 C8 178.39(18) . . . . ?
C9 C8 C7 C4 -2.0(3) . . . . ?
C13 C8 C7 C4 179.7(2) . . . . ?
C3 N4 C2 C1 0.0(3) . . . . ?
C4 N4 C2 C1 175.8(2) . . . . ?
N4 C2 C1 N3 -0.3(3) . . . . ?
C3 N3 C1 C2 0.5(3) . . . . ?
Co1 N3 C1 C2 -166.81(18) . . . . ?
C1 N3 C3 N4 -0.5(2) . . . . ?
Co1 N3 C3 N4 166.53(13) . . . . ?
C2 N4 C3 N3 0.3(3) . . . . ?
C4 N4 C3 N3 -175.48(18) . . . . ?
N1 C18 C17 N2 -0.8(3) . . . . ?
C16 N2 C17 C18 0.8(3) . . . . ?
C15 N2 C17 C18 -177.6(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.060
####################################################################### 
# 
# 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 1047955'
_audit_update_record             
;
2015-03-03 deposited with the CCDC.
2015-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H24 Co F6 N4 O7'
_chemical_formula_weight         785.51

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'
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   'P21/c   '

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

_cell_length_a                   11.8328(9)
_cell_length_b                   23.8489(18)
_cell_length_c                   13.5413(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.368(5)
_cell_angle_gamma                90.00
_cell_volume                     3297.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4149
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      22.36

_exptl_crystal_description       needle-shaped
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1596
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27298
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         26.37
_reflns_number_total             6715
_reflns_number_gt                5094
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0822P)²+1.2055P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6715
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1587
_refine_ls_wR_factor_gt          0.1343
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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
O2W O 0.9927(4) 0.3161(2) 0.6558(5) 0.156(2) Uani 1 1 d . . .
H2WB H 0.9344 0.3421 0.6393 0.187 Uiso 1 1 d . . .
H2WA H 1.0576 0.3336 0.6530 0.234 Uiso 1 1 d R . .
Co1 Co 0.66698(4) 0.235178(16) 0.51961(3) 0.03338(15) Uani 1 1 d . . .
O2 O 0.7146(2) 0.31477(9) 0.52874(19) 0.0456(5) Uani 1 1 d . . .
N4 N 0.4850(3) 0.22449(10) 0.4900(2) 0.0370(6) Uani 1 1 d . . .
O1 O 0.9838(2) -0.08597(8) 0.3521(2) 0.0416(5) Uani 1 1 d . . .
N2 N 0.7940(3) 0.12427(10) 0.3604(2) 0.0362(6) Uani 1 1 d . . .
O5 O 1.2004(3) 0.70929(10) 0.82705(19) 0.0526(6) Uani 1 1 d . . .
N3 N 0.7158(3) 0.19147(10) 0.4191(2) 0.0387(6) Uani 1 1 d . . .
O3 O 0.5646(3) 0.31191(9) 0.3458(2) 0.0537(6) Uani 1 1 d . . .
C7 C 0.7411(3) -0.11063(12) 0.4312(3) 0.0372(7) Uani 1 1 d . . .
H7 H 0.6812 -0.0898 0.4412 0.045 Uiso 1 1 calc R . .
C13 C 0.7878(3) 0.02319(12) 0.3726(3) 0.0358(7) Uani 1 1 d . . .
H13 H 0.7189 0.0262 0.3868 0.043 Uiso 1 1 calc R . .
C32 C 1.0731(3) 0.64062(13) 0.6912(3) 0.0399(7) Uani 1 1 d . . .
C19 C 0.6414(3) 0.33806(12) 0.4304(3) 0.0379(7) Uani 1 1 d . . .
N1 N 0.6813(2) -0.19420(10) 0.4962(2) 0.0372(6) Uani 1 1 d . . .
C14 C 0.7509(3) 0.13848(12) 0.4315(3) 0.0362(7) Uani 1 1 d . . .
H14 H 0.7464 0.1140 0.4829 0.043 Uiso 1 1 calc R . .
C9 C 0.9415(3) -0.03176(12) 0.3468(3) 0.0362(7) Uani 1 1 d . . .
C29 C 0.8292(3) 0.60224(12) 0.5132(3) 0.0405(7) Uani 1 1 d . . .
C5 C 0.9086(3) -0.11792(13) 0.3822(3) 0.0375(7) Uani 1 1 d . . .
C2 C 0.7559(3) -0.16759(12) 0.4531(3) 0.0368(7) Uani 1 1 d . . .
C8 C 0.8403(3) -0.02882(12) 0.3714(2) 0.0331(6) Uani 1 1 d . . .
C6 C 0.8181(3) -0.08585(12) 0.3938(3) 0.0336(6) Uani 1 1 d . . .
C27 C 0.6983(3) 0.58085(13) 0.4145(3) 0.0481(8) Uani 1 1 d . . .
C34 C 0.9608(4) 0.67151(13) 0.6544(3) 0.0483(8) Uani 1 1 d . . .
H34 H 0.9661 0.7060 0.6886 0.058 Uiso 1 1 calc R . .
C10 C 0.9943(3) 0.01511(13) 0.3247(3) 0.0402(7) Uani 1 1 d . . .
H10 H 1.0612 0.0122 0.3078 0.048 Uiso 1 1 calc R . .
C12 C 0.8411(3) 0.07016(12) 0.3521(2) 0.0342(6) Uani 1 1 d . . .
C24 C 0.6849(3) 0.51635(12) 0.4148(3) 0.0366(7) Uani 1 1 d . . .
C21 C 0.6551(3) 0.40058(12) 0.4257(3) 0.0349(6) Uani 1 1 d . . .
C23 C 0.6178(3) 0.48505(13) 0.3163(3) 0.0436(8) Uani 1 1 d . . .
H23 H 0.5819 0.5026 0.2453 0.052 Uiso 1 1 calc R . .
C3 C 0.8445(3) -0.19953(13) 0.4379(3) 0.0451(8) Uani 1 1 d . . .
H3 H 0.8502 -0.2379 0.4520 0.054 Uiso 1 1 calc R . .
O4 O 1.2882(3) 0.62488(12) 0.8450(2) 0.0653(7) Uani 1 1 d . . .
C18 C 0.3718(3) 0.23553(14) 0.3891(3) 0.0440(8) Uani 1 1 d . . .
H18 H 0.3672 0.2534 0.3261 0.053 Uiso 1 1 calc R . .
C22 C 0.6033(3) 0.42713(13) 0.3220(3) 0.0421(7) Uani 1 1 d . . .
H22 H 0.5582 0.4064 0.2548 0.050 Uiso 1 1 calc R . .
C11 C 0.9427(3) 0.06641(13) 0.3289(3) 0.0383(7) Uani 1 1 d . . .
H11 H 0.9766 0.0990 0.3161 0.046 Uiso 1 1 calc R . .
F5 F 0.4688(3) 0.57958(12) 0.3430(4) 0.1242(15) Uani 1 1 d . . .
C33 C 1.1981(4) 0.65870(15) 0.7947(3) 0.0438(8) Uani 1 1 d . . .
F1 F 0.7759(4) 0.57165(15) 0.2828(2) 0.1040(11) Uani 1 1 d . . .
C17 C 0.4494(3) 0.19971(13) 0.5575(3) 0.0420(7) Uani 1 1 d . . .
H17 H 0.5070 0.1878 0.6319 0.050 Uiso 1 1 calc R . .
C28 C 0.5809(4) 0.60541(18) 0.4196(6) 0.0841(17) Uani 1 1 d . . .
C31 C 1.0640(3) 0.59021(14) 0.6361(3) 0.0476(8) Uani 1 1 d . . .
H31 H 1.1385 0.5685 0.6593 0.057 Uiso 1 1 calc R . .
C35 C 0.8409(4) 0.65304(14) 0.5688(3) 0.0500(9) Uani 1 1 d . . .
H35 H 0.7666 0.6746 0.5477 0.060 Uiso 1 1 calc R . .
F4 F 0.5619(3) 0.65989(11) 0.3902(3) 0.1324(16) Uani 1 1 d . . .
C20 C 0.7199(4) 0.43224(14) 0.5230(3) 0.0479(8) Uani 1 1 d . . .
H20 H 0.7559 0.4146 0.5938 0.057 Uiso 1 1 calc R . .
C25 C 0.7333(4) 0.48917(13) 0.5191(3) 0.0478(8) Uani 1 1 d . . .
H25 H 0.7750 0.5097 0.5868 0.057 Uiso 1 1 calc R . .
F3 F 0.5751(4) 0.59695(12) 0.2095(2) 0.1241(15) Uani 1 1 d . . .
C16 C 0.7375(4) 0.21238(14) 0.3352(3) 0.0497(9) Uani 1 1 d . . .
H16 H 0.7202 0.2490 0.3077 0.060 Uiso 1 1 calc R . .
C1 C 0.7312(3) -0.21661(15) 0.6047(3) 0.0466(8) Uani 1 1 d . . .
H1 H 0.8188 -0.2182 0.6620 0.056 Uiso 1 1 calc R . .
C30 C 0.9442(3) 0.57218(14) 0.5466(3) 0.0482(8) Uani 1 1 d . . .
H30 H 0.9405 0.5393 0.5080 0.058 Uiso 1 1 calc R . .
F2 F 0.7285(4) 0.65497(11) 0.3134(2) 0.1329(16) Uani 1 1 d . . .
F6 F 0.5948(3) 0.59923(14) 0.5207(4) 0.1047(11) Uani 1 1 d . . .
C4 C 0.9239(3) -0.17557(13) 0.4025(3) 0.0454(8) Uani 1 1 d . . .
H4 H 0.9839 -0.1965 0.3927 0.054 Uiso 1 1 calc R . .
C15 C 0.7872(4) 0.17214(14) 0.2991(3) 0.0497(9) Uani 1 1 d . . .
H15 H 0.8120 0.1755 0.2443 0.060 Uiso 1 1 calc R . .
C26 C 0.6946(6) 0.60104(19) 0.3038(4) 0.0857(18) Uani 1 1 d . . .
O1W O 0.3604(6) 0.5211(2) 0.9566(5) 0.152(2) Uani 1 1 d . . .
H1WA H 0.2797 0.5168 0.9358 0.229 Uiso 1 1 d R . .
H1WC H 0.3759 0.5563 0.9578 0.229 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
O2W H2WB 0.8685 . ?
O2W H2WA 0.8916 . ?
Co1 O5 1.965(2) 2_746 ?
Co1 O2 1.966(2) . ?
Co1 N4 1.997(3) . ?
Co1 N3 2.016(3) . ?
O2 C19 1.291(4) . ?
N4 C17 1.324(4) . ?
N4 C18 1.371(4) . ?
O1 C9 1.375(4) . ?
O1 C5 1.380(4) . ?
N2 C14 1.341(4) . ?
N2 C15 1.390(4) . ?
N2 C12 1.432(4) . ?
O5 C33 1.279(4) . ?
O5 Co1 1.965(2) 2_756 ?
N3 C14 1.314(4) . ?
N3 C16 1.379(4) . ?
O3 C19 1.214(4) . ?
C7 C6 1.380(4) . ?
C7 C2 1.383(4) . ?
C7 H7 0.9300 . ?
C13 C12 1.381(4) . ?
C13 C8 1.391(4) . ?
C13 H13 0.9300 . ?
C32 C34 1.374(5) . ?
C32 C31 1.390(4) . ?
C32 C33 1.497(5) . ?
C19 C21 1.505(4) . ?
N1 C17 1.342(4) 3_656 ?
N1 C1 1.384(4) . ?
N1 C2 1.428(4) . ?
C14 H14 0.9300 . ?
C9 C10 1.385(4) . ?
C9 C8 1.397(4) . ?
C29 C30 1.396(5) . ?
C29 C35 1.396(4) . ?
C29 C27 1.534(4) . ?
C5 C6 1.388(4) . ?
C5 C4 1.396(4) . ?
C2 C3 1.393(4) . ?
C8 C6 1.446(4) . ?
C27 C28 1.542(6) . ?
C27 C24 1.547(4) . ?
C27 C26 1.553(6) . ?
C34 C35 1.374(5) . ?
C34 H34 0.9300 . ?
C10 C11 1.382(4) . ?
C10 H10 0.9300 . ?
C12 C11 1.391(4) . ?
C24 C23 1.377(4) . ?
C24 C25 1.388(4) . ?
C21 C20 1.369(4) . ?
C21 C22 1.370(4) . ?
C23 C22 1.399(4) . ?
C23 H23 0.9300 . ?
C3 C4 1.376(5) . ?
C3 H3 0.9300 . ?
O4 C33 1.232(4) . ?
C18 C1 1.342(5) 3_656 ?
C18 H18 0.9300 . ?
C22 H22 0.9300 . ?
C11 H11 0.9300 . ?
F5 C28 1.350(5) . ?
F1 C26 1.333(7) . ?
C17 N1 1.342(4) 3_656 ?
C17 H17 0.9300 . ?
C28 F6 1.302(7) . ?
C28 F4 1.344(6) . ?
C31 C30 1.387(5) . ?
C31 H31 0.9300 . ?
C35 H35 0.9300 . ?
C20 C25 1.371(4) . ?
C20 H20 0.9300 . ?
C25 H25 0.9300 . ?
F3 C26 1.347(5) . ?
C16 C15 1.340(5) . ?
C16 H16 0.9300 . ?
C1 C18 1.342(5) 3_656 ?
C1 H1 0.9300 . ?
C30 H30 0.9300 . ?
F2 C26 1.334(5) . ?
C4 H4 0.9300 . ?
C15 H15 0.9300 . ?
O1W H1WA 0.8538 . ?
O1W H1WC 0.8568 . ?

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
H2WB O2W H2WA 104.1 . . ?
O5 Co1 O2 100.75(10) 2_746 . ?
O5 Co1 N4 112.10(11) 2_746 . ?
O2 Co1 N4 112.42(10) . . ?
O5 Co1 N3 101.67(10) 2_746 . ?
O2 Co1 N3 111.77(10) . . ?
N4 Co1 N3 116.48(11) . . ?
C19 O2 Co1 109.21(19) . . ?
C17 N4 C18 106.4(3) . . ?
C17 N4 Co1 127.3(2) . . ?
C18 N4 Co1 125.9(2) . . ?
C9 O1 C5 105.2(2) . . ?
C14 N2 C15 107.0(3) . . ?
C14 N2 C12 126.0(2) . . ?
C15 N2 C12 126.9(3) . . ?
C33 O5 Co1 121.7(2) . 2_756 ?
C14 N3 C16 105.9(3) . . ?
C14 N3 Co1 126.2(2) . . ?
C16 N3 Co1 127.3(2) . . ?
C6 C7 C2 117.7(3) . . ?
C6 C7 H7 121.2 . . ?
C2 C7 H7 121.2 . . ?
C12 C13 C8 117.9(3) . . ?
C12 C13 H13 121.0 . . ?
C8 C13 H13 121.0 . . ?
C34 C32 C31 118.1(3) . . ?
C34 C32 C33 120.1(3) . . ?
C31 C32 C33 121.6(3) . . ?
O3 C19 O2 123.0(3) . . ?
O3 C19 C21 121.0(3) . . ?
O2 C19 C21 116.1(3) . . ?
C17 N1 C1 107.1(3) 3_656 . ?
C17 N1 C2 127.1(3) 3_656 . ?
C1 N1 C2 125.8(3) . . ?
N3 C14 N2 111.3(3) . . ?
N3 C14 H14 124.4 . . ?
N2 C14 H14 124.4 . . ?
O1 C9 C10 125.3(3) . . ?
O1 C9 C8 111.6(3) . . ?
C10 C9 C8 123.1(3) . . ?
C30 C29 C35 117.1(3) . . ?
C30 C29 C27 120.1(3) . . ?
C35 C29 C27 122.7(3) . . ?
O1 C5 C6 112.2(3) . . ?
O1 C5 C4 124.3(3) . . ?
C6 C5 C4 123.4(3) . . ?
C7 C2 C3 121.9(3) . . ?
C7 C2 N1 119.2(3) . . ?
C3 C2 N1 118.9(3) . . ?
C13 C8 C9 119.3(3) . . ?
C13 C8 C6 134.9(3) . . ?
C9 C8 C6 105.7(3) . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 C8 134.7(3) . . ?
C5 C6 C8 105.2(3) . . ?
C29 C27 C28 111.7(3) . . ?
C29 C27 C24 112.8(3) . . ?
C28 C27 C24 106.4(3) . . ?
C29 C27 C26 105.1(3) . . ?
C28 C27 C26 109.9(4) . . ?
C24 C27 C26 111.0(3) . . ?
C35 C34 C32 122.1(3) . . ?
C35 C34 H34 119.0 . . ?
C32 C34 H34 119.0 . . ?
C11 C10 C9 116.6(3) . . ?
C11 C10 H10 121.7 . . ?
C9 C10 H10 121.7 . . ?
C13 C12 C11 121.9(3) . . ?
C13 C12 N2 118.7(3) . . ?
C11 C12 N2 119.4(3) . . ?
C23 C24 C25 118.2(3) . . ?
C23 C24 C27 123.1(3) . . ?
C25 C24 C27 118.5(3) . . ?
C20 C21 C22 118.3(3) . . ?
C20 C21 C19 121.7(3) . . ?
C22 C21 C19 119.9(3) . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C1 C18 N4 109.5(3) 3_656 . ?
C1 C18 H18 125.2 3_656 . ?
N4 C18 H18 125.2 . . ?
C21 C22 C23 120.6(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C10 C11 C12 121.1(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
O4 C33 O5 124.4(3) . . ?
O4 C33 C32 119.9(3) . . ?
O5 C33 C32 115.6(3) . . ?
N4 C17 N1 110.6(3) . 3_656 ?
N4 C17 H17 124.7 . . ?
N1 C17 H17 124.7 3_656 . ?
F6 C28 F4 109.5(5) . . ?
F6 C28 F5 108.0(5) . . ?
F4 C28 F5 105.2(4) . . ?
F6 C28 C27 111.5(4) . . ?
F4 C28 C27 111.9(5) . . ?
F5 C28 C27 110.5(4) . . ?
C30 C31 C32 120.3(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C34 C35 C29 120.8(3) . . ?
C34 C35 H35 119.6 . . ?
C29 C35 H35 119.6 . . ?
C21 C20 C25 121.9(3) . . ?
C21 C20 H20 119.0 . . ?
C25 C20 H20 119.0 . . ?
C20 C25 C24 120.4(3) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C15 C16 N3 109.9(3) . . ?
C15 C16 H16 125.0 . . ?
N3 C16 H16 125.0 . . ?
C18 C1 N1 106.4(3) 3_656 . ?
C18 C1 H1 126.8 3_656 . ?
N1 C1 H1 126.8 . . ?
C31 C30 C29 121.5(3) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C3 C4 C5 115.8(3) . . ?
C3 C4 H4 122.1 . . ?
C5 C4 H4 122.1 . . ?
C16 C15 N2 105.9(3) . . ?
C16 C15 H15 127.0 . . ?
N2 C15 H15 127.0 . . ?
F1 C26 F2 108.3(5) . . ?
F1 C26 F3 106.5(5) . . ?
F2 C26 F3 106.4(4) . . ?
F1 C26 C27 111.8(4) . . ?
F2 C26 C27 110.2(4) . . ?
F3 C26 C27 113.4(5) . . ?
H1WA O1W H1WC 108.5 . . ?

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
O5 Co1 O2 C19 175.6(2) 2_746 . . . ?
N4 Co1 O2 C19 -64.9(2) . . . . ?
N3 Co1 O2 C19 68.3(2) . . . . ?
O5 Co1 N4 C17 -4.7(3) 2_746 . . . ?
O2 Co1 N4 C17 -117.3(3) . . . . ?
N3 Co1 N4 C17 111.9(3) . . . . ?
O5 Co1 N4 C18 -176.2(2) 2_746 . . . ?
O2 Co1 N4 C18 71.1(3) . . . . ?
N3 Co1 N4 C18 -59.7(3) . . . . ?
O5 Co1 N3 C14 41.8(3) 2_746 . . . ?
O2 Co1 N3 C14 148.6(3) . . . . ?
N4 Co1 N3 C14 -80.3(3) . . . . ?
O5 Co1 N3 C16 -128.0(3) 2_746 . . . ?
O2 Co1 N3 C16 -21.3(3) . . . . ?
N4 Co1 N3 C16 109.8(3) . . . . ?
Co1 O2 C19 O3 -5.7(4) . . . . ?
Co1 O2 C19 C21 173.6(2) . . . . ?
C16 N3 C14 N2 0.1(4) . . . . ?
Co1 N3 C14 N2 -171.5(2) . . . . ?
C15 N2 C14 N3 0.7(4) . . . . ?
C12 N2 C14 N3 179.3(3) . . . . ?
C5 O1 C9 C10 176.7(3) . . . . ?
C5 O1 C9 C8 -0.7(3) . . . . ?
C9 O1 C5 C6 1.2(3) . . . . ?
C9 O1 C5 C4 -176.8(3) . . . . ?
C6 C7 C2 C3 -0.4(5) . . . . ?
C6 C7 C2 N1 177.6(3) . . . . ?
C17 N1 C2 C7 64.5(4) 3_656 . . . ?
C1 N1 C2 C7 -111.7(4) . . . . ?
C17 N1 C2 C3 -117.5(4) 3_656 . . . ?
C1 N1 C2 C3 66.3(4) . . . . ?
C12 C13 C8 C9 -1.7(4) . . . . ?
C12 C13 C8 C6 176.2(3) . . . . ?
O1 C9 C8 C13 178.4(3) . . . . ?
C10 C9 C8 C13 0.9(5) . . . . ?
O1 C9 C8 C6 0.0(3) . . . . ?
C10 C9 C8 C6 -177.5(3) . . . . ?
C2 C7 C6 C5 -1.5(5) . . . . ?
C2 C7 C6 C8 -173.9(3) . . . . ?
O1 C5 C6 C7 -175.6(3) . . . . ?
C4 C5 C6 C7 2.4(5) . . . . ?
O1 C5 C6 C8 -1.2(3) . . . . ?
C4 C5 C6 C8 176.8(3) . . . . ?
C13 C8 C6 C7 -4.2(6) . . . . ?
C9 C8 C6 C7 173.9(3) . . . . ?
C13 C8 C6 C5 -177.4(3) . . . . ?
C9 C8 C6 C5 0.7(3) . . . . ?
C30 C29 C27 C28 158.6(4) . . . . ?
C35 C29 C27 C28 -25.0(5) . . . . ?
C30 C29 C27 C24 38.7(5) . . . . ?
C35 C29 C27 C24 -144.9(3) . . . . ?
C30 C29 C27 C26 -82.3(4) . . . . ?
C35 C29 C27 C26 94.1(4) . . . . ?
C31 C32 C34 C35 2.4(5) . . . . ?
C33 C32 C34 C35 -171.9(3) . . . . ?
O1 C9 C10 C11 -176.6(3) . . . . ?
C8 C9 C10 C11 0.6(5) . . . . ?
C8 C13 C12 C11 1.0(4) . . . . ?
C8 C13 C12 N2 -176.0(3) . . . . ?
C14 N2 C12 C13 32.3(4) . . . . ?
C15 N2 C12 C13 -149.4(3) . . . . ?
C14 N2 C12 C11 -144.8(3) . . . . ?
C15 N2 C12 C11 33.5(5) . . . . ?
C29 C27 C24 C23 -146.8(3) . . . . ?
C28 C27 C24 C23 90.3(4) . . . . ?
C26 C27 C24 C23 -29.1(5) . . . . ?
C29 C27 C24 C25 38.7(5) . . . . ?
C28 C27 C24 C25 -84.1(4) . . . . ?
C26 C27 C24 C25 156.4(4) . . . . ?
O3 C19 C21 C20 166.4(3) . . . . ?
O2 C19 C21 C20 -12.9(5) . . . . ?
O3 C19 C21 C22 -14.5(5) . . . . ?
O2 C19 C21 C22 166.2(3) . . . . ?
C25 C24 C23 C22 -2.2(5) . . . . ?
C27 C24 C23 C22 -176.7(3) . . . . ?
C7 C2 C3 C4 1.4(5) . . . . ?
N1 C2 C3 C4 -176.5(3) . . . . ?
C17 N4 C18 C1 -1.0(4) . . . 3_656 ?
Co1 N4 C18 C1 172.0(2) . . . 3_656 ?
C20 C21 C22 C23 0.7(5) . . . . ?
C19 C21 C22 C23 -178.5(3) . . . . ?
C24 C23 C22 C21 0.3(5) . . . . ?
C9 C10 C11 C12 -1.2(5) . . . . ?
C13 C12 C11 C10 0.5(5) . . . . ?
N2 C12 C11 C10 177.4(3) . . . . ?
Co1 O5 C33 O4 -13.7(5) 2_756 . . . ?
Co1 O5 C33 C32 163.6(2) 2_756 . . . ?
C34 C32 C33 O4 161.2(3) . . . . ?
C31 C32 C33 O4 -13.0(5) . . . . ?
C34 C32 C33 O5 -16.2(4) . . . . ?
C31 C32 C33 O5 169.6(3) . . . . ?
C18 N4 C17 N1 0.4(4) . . . 3_656 ?
Co1 N4 C17 N1 -172.5(2) . . . 3_656 ?
C29 C27 C28 F6 -50.5(5) . . . . ?
C24 C27 C28 F6 73.0(4) . . . . ?
C26 C27 C28 F6 -166.8(4) . . . . ?
C29 C27 C28 F4 72.6(5) . . . . ?
C24 C27 C28 F4 -163.9(4) . . . . ?
C26 C27 C28 F4 -43.7(5) . . . . ?
C29 C27 C28 F5 -170.6(4) . . . . ?
C24 C27 C28 F5 -47.1(6) . . . . ?
C26 C27 C28 F5 73.1(5) . . . . ?
C34 C32 C31 C30 0.1(5) . . . . ?
C33 C32 C31 C30 174.3(3) . . . . ?
C32 C34 C35 C29 -1.8(6) . . . . ?
C30 C29 C35 C34 -1.4(5) . . . . ?
C27 C29 C35 C34 -177.9(3) . . . . ?
C22 C21 C20 C25 0.4(6) . . . . ?
C19 C21 C20 C25 179.6(3) . . . . ?
C21 C20 C25 C24 -2.4(6) . . . . ?
C23 C24 C25 C20 3.3(6) . . . . ?
C27 C24 C25 C20 178.0(3) . . . . ?
C14 N3 C16 C15 -0.9(4) . . . . ?
Co1 N3 C16 C15 170.6(3) . . . . ?
C17 N1 C1 C18 1.0(4) 3_656 . . 3_656 ?
C2 N1 C1 C18 177.9(3) . . . 3_656 ?
C32 C31 C30 C29 -3.3(5) . . . . ?
C35 C29 C30 C31 3.9(5) . . . . ?
C27 C29 C30 C31 -179.5(3) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
O1 C5 C4 C3 176.4(3) . . . . ?
C6 C5 C4 C3 -1.3(5) . . . . ?
N3 C16 C15 N2 1.3(4) . . . . ?
C14 N2 C15 C16 -1.3(4) . . . . ?
C12 N2 C15 C16 -179.8(3) . . . . ?
C29 C27 C26 F1 73.4(4) . . . . ?
C28 C27 C26 F1 -166.3(4) . . . . ?
C24 C27 C26 F1 -48.9(5) . . . . ?
C29 C27 C26 F2 -47.1(5) . . . . ?
C28 C27 C26 F2 73.3(5) . . . . ?
C24 C27 C26 F2 -169.4(4) . . . . ?
C29 C27 C26 F3 -166.2(4) . . . . ?
C28 C27 C26 F3 -45.8(5) . . . . ?
C24 C27 C26 F3 71.6(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.074
####################################################################### 
# 
# 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 1047956'
_audit_update_record             
;
2015-03-03 deposited with the CCDC.
2015-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104 H58 Co4 F24 N8 O19'
_chemical_formula_weight         2415.30

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'
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   P2/c

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

_cell_length_a                   16.2799(8)
_cell_length_b                   7.2214(4)
_cell_length_c                   24.2716(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.419(3)
_cell_angle_gamma                90.00
_cell_volume                     2555.5(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1214
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13611
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4499
_reflns_number_gt                4167
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0732P)²+1.1606P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4499
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.1020
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.441458(16) 0.16272(3) 0.984676(11) 0.02092(11) Uani 1 1 d . . .
F1 F 0.94483(10) 0.3318(2) 0.88846(8) 0.0575(4) Uani 1 1 d . . .
F2 F 0.91190(11) 0.4731(2) 0.80375(8) 0.0571(4) Uani 1 1 d . . .
F3 F 0.82643(10) 0.2538(2) 0.80654(7) 0.0527(4) Uani 1 1 d . . .
F4 F 0.94566(10) 0.7451(2) 0.88884(7) 0.0561(4) Uani 1 1 d . . .
F5 F 0.92151(10) 0.5954(2) 0.95639(6) 0.0575(4) Uani 1 1 d . . .
F6 F 0.83314(11) 0.81981(19) 0.90781(6) 0.0501(4) Uani 1 1 d . . .
O1 O 0.51880(11) 0.2985(2) 0.95171(7) 0.0382(4) Uani 1 1 d . . .
O3 O 0.52486(10) 0.7714(2) 0.57305(6) 0.0353(3) Uani 1 1 d . . .
O4 O 0.61477(10) 1.0216(2) 0.59776(6) 0.0342(3) Uani 1 1 d . . .
O2 O 0.61142(10) 0.0523(2) 0.98107(7) 0.0386(4) Uani 1 1 d . . .
O5 O 0.0000 1.0573(3) 0.7500 0.0396(5) Uani 1 2 d S . .
N1 N 0.32734(11) 0.3246(2) 0.96340(7) 0.0249(4) Uani 1 1 d . . .
N2 N 0.21971(11) 0.5324(2) 0.91657(7) 0.0264(4) Uani 1 1 d . . .
C1 C 0.03993(13) 0.7550(3) 0.77963(9) 0.0249(4) Uani 1 1 d . . .
C2 C 0.06064(14) 0.9408(3) 0.79518(9) 0.0311(4) Uani 1 1 d . . .
C3 C 0.13343(16) 0.9978(3) 0.84916(10) 0.0394(5) Uani 1 1 d . . .
H3 H 0.1463 1.1227 0.8583 0.047 Uiso 1 1 calc R . .
C4 C 0.18627(15) 0.8612(3) 0.88896(10) 0.0349(5) Uani 1 1 d . . .
H4 H 0.2357 0.8937 0.9259 0.042 Uiso 1 1 calc R . .
C5 C 0.16604(14) 0.6750(3) 0.87405(9) 0.0275(4) Uani 1 1 d . . .
C6 C 0.09396(13) 0.6193(3) 0.81961(9) 0.0261(4) Uani 1 1 d . . .
H6 H 0.0821 0.4944 0.8101 0.031 Uiso 1 1 calc R . .
C7 C 0.30334(13) 0.4702(3) 0.92697(9) 0.0290(4) Uani 1 1 d . . .
H7 H 0.3396 0.5234 0.9105 0.035 Uiso 1 1 calc R . .
C8 C 0.25588(14) 0.2934(3) 0.97784(10) 0.0298(4) Uani 1 1 d . . .
H8 H 0.2537 0.1993 1.0033 0.036 Uiso 1 1 calc R . .
C9 C 0.18931(14) 0.4201(3) 0.94935(10) 0.0331(5) Uani 1 1 d . . .
H9 H 0.1338 0.4295 0.9515 0.040 Uiso 1 1 calc R . .
C10 C 0.58765(14) 0.2085(3) 0.95598(9) 0.0298(4) Uani 1 1 d . . .
C11 C 0.64635(14) 0.2944(3) 0.92938(9) 0.0292(4) Uani 1 1 d . . .
C12 C 0.62506(13) 0.4655(3) 0.90082(9) 0.0291(4) Uani 1 1 d . . .
H12 H 0.5744 0.5307 0.8987 0.035 Uiso 1 1 calc R . .
C13 C 0.67899(14) 0.5400(3) 0.87540(9) 0.0300(4) Uani 1 1 d . . .
H13 H 0.6636 0.6546 0.8559 0.036 Uiso 1 1 calc R . .
C14 C 0.75523(13) 0.4471(3) 0.87851(9) 0.0273(4) Uani 1 1 d . . .
C15 C 0.77775(16) 0.2777(3) 0.90869(12) 0.0426(6) Uani 1 1 d . . .
H15 H 0.8298 0.2148 0.9124 0.051 Uiso 1 1 calc R . .
C16 C 0.72357(17) 0.2021(3) 0.93328(12) 0.0431(6) Uani 1 1 d . . .
H16 H 0.7390 0.0876 0.9528 0.052 Uiso 1 1 calc R . .
C17 C 0.81508(13) 0.5408(3) 0.85158(9) 0.0281(4) Uani 1 1 d . . .
C18 C 0.75499(14) 0.6381(3) 0.78984(9) 0.0266(4) Uani 1 1 d . . .
C19 C 0.59065(14) 0.8678(3) 0.60976(9) 0.0265(4) Uani 1 1 d . . .
C20 C 0.64634(14) 0.7891(3) 0.67323(9) 0.0270(4) Uani 1 1 d . . .
C21 C 0.71855(15) 0.8888(3) 0.71723(9) 0.0329(5) Uani 1 1 d . . .
H21 H 0.7307 1.0077 0.7080 0.039 Uiso 1 1 calc R . .
C22 C 0.77286(15) 0.8142(3) 0.77460(10) 0.0338(5) Uani 1 1 d . . .
H22 H 0.8217 0.8823 0.8032 0.041 Uiso 1 1 calc R . .
C23 C 0.68195(14) 0.5392(3) 0.74581(9) 0.0321(5) Uani 1 1 d . . .
H23 H 0.6687 0.4215 0.7553 0.039 Uiso 1 1 calc R . .
C24 C 0.62882(14) 0.6131(3) 0.68827(9) 0.0317(4) Uani 1 1 d . . .
H24 H 0.5808 0.5441 0.6593 0.038 Uiso 1 1 calc R . .
C27 C 0.87941(16) 0.6756(3) 0.90115(10) 0.0391(5) Uani 1 1 d . . .
C28 C 0.87497(15) 0.3984(4) 0.83790(11) 0.0390(5) Uani 1 1 d . . .
O6 O 0.5000 0.053(5) 0.7500 0.356(19) Uani 0.50 2 d SP . .
H6A H 0.5340 0.1168 0.7390 0.534 Uiso 0.25 1 d PR . .
H6B H 0.5180 -0.0588 0.7553 0.534 Uiso 0.25 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
Co1 O3 2.0196(14) 4_566 ?
Co1 O1 2.0209(15) . ?
Co1 N1 2.0567(16) . ?
Co1 O4 2.0615(14) 2_646 ?
Co1 O2 2.1169(14) 3_657 ?
Co1 Co1 2.9066(5) 3_657 ?
F1 C28 1.338(3) . ?
F2 C28 1.335(3) . ?
F3 C28 1.327(3) . ?
F4 C27 1.338(3) . ?
F5 C27 1.336(3) . ?
F6 C27 1.337(3) . ?
O1 C10 1.259(3) . ?
O3 C19 1.256(3) . ?
O3 Co1 2.0196(14) 4_565 ?
O4 C19 1.255(3) . ?
O4 Co1 2.0615(14) 2_666 ?
O2 C10 1.258(3) . ?
O2 Co1 2.1169(14) 3_657 ?
O5 C2 1.386(2) 2_556 ?
O5 C2 1.386(2) . ?
N1 C7 1.317(3) . ?
N1 C8 1.375(3) . ?
N2 C7 1.346(3) . ?
N2 C9 1.373(3) . ?
N2 C5 1.445(2) . ?
C1 C6 1.384(3) . ?
C1 C2 1.394(3) . ?
C1 C1 1.447(4) 2_556 ?
C2 C3 1.382(3) . ?
C3 C4 1.381(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.350(3) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.504(3) . ?
C11 C12 1.383(3) . ?
C11 C16 1.388(3) . ?
C12 C13 1.387(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.383(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(3) . ?
C14 C17 1.550(3) . ?
C15 C16 1.379(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C27 1.540(3) . ?
C17 C18 1.546(3) . ?
C17 C28 1.551(3) . ?
C18 C22 1.391(3) . ?
C18 C23 1.391(3) . ?
C19 C20 1.509(3) . ?
C20 C24 1.386(3) . ?
C20 C21 1.387(3) . ?
C21 C22 1.384(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.382(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
O6 H6A 0.8501 . ?
O6 H6B 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
O3 Co1 O1 93.63(7) 4_566 . ?
O3 Co1 N1 103.78(6) 4_566 . ?
O1 Co1 N1 106.09(7) . . ?
O3 Co1 O4 161.01(6) 4_566 2_646 ?
O1 Co1 O4 86.64(6) . 2_646 ?
N1 Co1 O4 94.34(6) . 2_646 ?
O3 Co1 O2 87.38(6) 4_566 3_657 ?
O1 Co1 O2 160.99(7) . 3_657 ?
N1 Co1 O2 92.05(6) . 3_657 ?
O4 Co1 O2 86.33(6) 2_646 3_657 ?
O3 Co1 Co1 82.19(5) 4_566 3_657 ?
O1 Co1 Co1 92.33(5) . 3_657 ?
N1 Co1 Co1 160.04(5) . 3_657 ?
O4 Co1 Co1 78.83(4) 2_646 3_657 ?
O2 Co1 Co1 68.98(5) 3_657 3_657 ?
C10 O1 Co1 113.92(14) . . ?
C19 O3 Co1 125.54(13) . 4_565 ?
C19 O4 Co1 127.81(13) . 2_666 ?
C10 O2 Co1 139.15(14) . 3_657 ?
C2 O5 C2 105.3(2) 2_556 . ?
C7 N1 C8 105.67(16) . . ?
C7 N1 Co1 125.99(13) . . ?
C8 N1 Co1 127.97(13) . . ?
C7 N2 C9 106.84(17) . . ?
C7 N2 C5 127.68(17) . . ?
C9 N2 C5 125.13(17) . . ?
C6 C1 C2 119.34(18) . . ?
C6 C1 C1 134.92(11) . 2_556 ?
C2 C1 C1 105.74(11) . 2_556 ?
C3 C2 O5 125.29(19) . . ?
C3 C2 C1 123.09(19) . . ?
O5 C2 C1 111.62(17) . . ?
C4 C3 C2 117.1(2) . . ?
C4 C3 H3 121.5 . . ?
C2 C3 H3 121.5 . . ?
C3 C4 C5 120.39(19) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 122.15(19) . . ?
C6 C5 N2 117.52(18) . . ?
C4 C5 N2 120.31(18) . . ?
C5 C6 C1 117.95(18) . . ?
C5 C6 H6 121.0 . . ?
C1 C6 H6 121.0 . . ?
N1 C7 N2 111.43(17) . . ?
N1 C7 H7 124.3 . . ?
N2 C7 H7 124.3 . . ?
C9 C8 N1 109.61(18) . . ?
C9 C8 H8 125.2 . . ?
N1 C8 H8 125.2 . . ?
C8 C9 N2 106.43(17) . . ?
C8 C9 H9 126.8 . . ?
N2 C9 H9 126.8 . . ?
O2 C10 O1 124.98(19) . . ?
O2 C10 C11 117.37(19) . . ?
O1 C10 C11 117.65(19) . . ?
C12 C11 C16 118.70(19) . . ?
C12 C11 C10 121.18(19) . . ?
C16 C11 C10 120.1(2) . . ?
C11 C12 C13 120.18(19) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 121.16(19) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 118.44(18) . . ?
C13 C14 C17 118.83(17) . . ?
C15 C14 C17 122.64(18) . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 121.0(2) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C27 C17 C18 112.79(17) . . ?
C27 C17 C14 106.45(16) . . ?
C18 C17 C14 111.20(15) . . ?
C27 C17 C28 108.21(18) . . ?
C18 C17 C28 106.29(17) . . ?
C14 C17 C28 111.95(17) . . ?
C22 C18 C23 118.26(18) . . ?
C22 C18 C17 123.78(18) . . ?
C23 C18 C17 117.85(17) . . ?
O3 C19 O4 125.61(18) . . ?
O3 C19 C20 116.81(18) . . ?
O4 C19 C20 117.57(18) . . ?
C24 C20 C21 118.46(18) . . ?
C24 C20 C19 120.92(18) . . ?
C21 C20 C19 120.58(18) . . ?
C22 C21 C20 121.02(19) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C18 120.5(2) . . ?
C21 C22 H22 119.7 . . ?
C18 C22 H22 119.7 . . ?
C24 C23 C18 120.98(19) . . ?
C24 C23 H23 119.5 . . ?
C18 C23 H23 119.5 . . ?
C23 C24 C20 120.72(19) . . ?
C23 C24 H24 119.6 . . ?
C20 C24 H24 119.6 . . ?
F5 C27 F6 106.3(2) . . ?
F5 C27 F4 106.38(19) . . ?
F6 C27 F4 106.75(19) . . ?
F5 C27 C17 112.17(18) . . ?
F6 C27 C17 111.29(18) . . ?
F4 C27 C17 113.5(2) . . ?
F3 C28 F2 106.2(2) . . ?
F3 C28 F1 106.8(2) . . ?
F2 C28 F1 106.32(18) . . ?
F3 C28 C17 111.96(17) . . ?
F2 C28 C17 111.39(19) . . ?
F1 C28 C17 113.6(2) . . ?
H6A O6 H6B 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
O3 Co1 O1 C10 80.87(15) 4_566 . . . ?
N1 Co1 O1 C10 -173.66(14) . . . . ?
O4 Co1 O1 C10 -80.11(15) 2_646 . . . ?
O2 Co1 O1 C10 -11.6(3) 3_657 . . . ?
Co1 Co1 O1 C10 -1.45(15) 3_657 . . . ?
O3 Co1 N1 C7 108.06(17) 4_566 . . . ?
O1 Co1 N1 C7 10.09(18) . . . . ?
O4 Co1 N1 C7 -77.66(17) 2_646 . . . ?
O2 Co1 N1 C7 -164.14(17) 3_657 . . . ?
Co1 Co1 N1 C7 -146.54(14) 3_657 . . . ?
O3 Co1 N1 C8 -79.96(18) 4_566 . . . ?
O1 Co1 N1 C8 -177.93(16) . . . . ?
O4 Co1 N1 C8 94.32(17) 2_646 . . . ?
O2 Co1 N1 C8 7.84(17) 3_657 . . . ?
Co1 Co1 N1 C8 25.4(3) 3_657 . . . ?
C2 O5 C2 C3 179.8(3) 2_556 . . . ?
C2 O5 C2 C1 0.11(10) 2_556 . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
C1 C1 C2 C3 -179.9(2) 2_556 . . . ?
C6 C1 C2 O5 179.76(16) . . . . ?
C1 C1 C2 O5 -0.3(3) 2_556 . . . ?
O5 C2 C3 C4 179.66(19) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C3 C4 C5 N2 -178.1(2) . . . . ?
C7 N2 C5 C6 103.0(2) . . . . ?
C9 N2 C5 C6 -69.4(3) . . . . ?
C7 N2 C5 C4 -78.3(3) . . . . ?
C9 N2 C5 C4 109.3(2) . . . . ?
C4 C5 C6 C1 -1.1(3) . . . . ?
N2 C5 C6 C1 177.54(17) . . . . ?
C2 C1 C6 C5 0.8(3) . . . . ?
C1 C1 C6 C5 -179.2(3) 2_556 . . . ?
C8 N1 C7 N2 -0.9(2) . . . . ?
Co1 N1 C7 N2 172.53(13) . . . . ?
C9 N2 C7 N1 0.9(2) . . . . ?
C5 N2 C7 N1 -172.55(18) . . . . ?
C7 N1 C8 C9 0.6(2) . . . . ?
Co1 N1 C8 C9 -172.71(15) . . . . ?
N1 C8 C9 N2 0.0(2) . . . . ?
C7 N2 C9 C8 -0.5(2) . . . . ?
C5 N2 C9 C8 173.15(18) . . . . ?
Co1 O2 C10 O1 11.4(4) 3_657 . . . ?
Co1 O2 C10 C11 -168.95(15) 3_657 . . . ?
Co1 O1 C10 O2 -3.6(3) . . . . ?
Co1 O1 C10 C11 176.66(14) . . . . ?
O2 C10 C11 C12 179.81(19) . . . . ?
O1 C10 C11 C12 -0.5(3) . . . . ?
O2 C10 C11 C16 -0.3(3) . . . . ?
O1 C10 C11 C16 179.4(2) . . . . ?
C16 C11 C12 C13 1.6(3) . . . . ?
C10 C11 C12 C13 -178.54(19) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C12 C13 C14 C15 -1.0(3) . . . . ?
C12 C13 C14 C17 -177.59(18) . . . . ?
C13 C14 C15 C16 1.9(4) . . . . ?
C17 C14 C15 C16 178.3(2) . . . . ?
C14 C15 C16 C11 -1.1(4) . . . . ?
C12 C11 C16 C15 -0.7(4) . . . . ?
C10 C11 C16 C15 179.4(2) . . . . ?
C13 C14 C17 C27 81.9(2) . . . . ?
C15 C14 C17 C27 -94.5(3) . . . . ?
C13 C14 C17 C18 -41.3(3) . . . . ?
C15 C14 C17 C18 142.3(2) . . . . ?
C13 C14 C17 C28 -160.08(19) . . . . ?
C15 C14 C17 C28 23.5(3) . . . . ?
C27 C17 C18 C22 16.3(3) . . . . ?
C14 C17 C18 C22 135.8(2) . . . . ?
C28 C17 C18 C22 -102.1(2) . . . . ?
C27 C17 C18 C23 -167.45(19) . . . . ?
C14 C17 C18 C23 -48.0(3) . . . . ?
C28 C17 C18 C23 74.1(2) . . . . ?
Co1 O3 C19 O4 0.8(3) 4_565 . . . ?
Co1 O3 C19 C20 -177.87(12) 4_565 . . . ?
Co1 O4 C19 O3 -1.6(3) 2_666 . . . ?
Co1 O4 C19 C20 176.97(12) 2_666 . . . ?
O3 C19 C20 C24 4.3(3) . . . . ?
O4 C19 C20 C24 -174.48(19) . . . . ?
O3 C19 C20 C21 -178.11(19) . . . . ?
O4 C19 C20 C21 3.1(3) . . . . ?
C24 C20 C21 C22 0.9(3) . . . . ?
C19 C20 C21 C22 -176.8(2) . . . . ?
C20 C21 C22 C18 -1.3(4) . . . . ?
C23 C18 C22 C21 0.6(3) . . . . ?
C17 C18 C22 C21 176.8(2) . . . . ?
C22 C18 C23 C24 0.4(3) . . . . ?
C17 C18 C23 C24 -176.03(19) . . . . ?
C18 C23 C24 C20 -0.8(3) . . . . ?
C21 C20 C24 C23 0.2(3) . . . . ?
C19 C20 C24 C23 177.83(19) . . . . ?
C18 C17 C27 F5 171.33(18) . . . . ?
C14 C17 C27 F5 49.1(2) . . . . ?
C28 C17 C27 F5 -71.4(2) . . . . ?
C18 C17 C27 F6 52.3(2) . . . . ?
C14 C17 C27 F6 -69.9(2) . . . . ?
C28 C17 C27 F6 169.62(17) . . . . ?
C18 C17 C27 F4 -68.1(2) . . . . ?
C14 C17 C27 F4 169.70(18) . . . . ?
C28 C17 C27 F4 49.2(2) . . . . ?
C27 C17 C28 F3 165.70(17) . . . . ?
C18 C17 C28 F3 -72.9(2) . . . . ?
C14 C17 C28 F3 48.7(2) . . . . ?
C27 C17 C28 F2 -75.5(2) . . . . ?
C18 C17 C28 F2 45.9(2) . . . . ?
C14 C17 C28 F2 167.52(18) . . . . ?
C27 C17 C28 F1 44.6(2) . . . . ?
C18 C17 C28 F1 165.96(17) . . . . ?
C14 C17 C28 F1 -72.4(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.081
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1047957'
_audit_update_record             
;
2015-03-03 deposited with the CCDC.
2015-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H23 Co N5 O6'
_chemical_formula_weight         632.48

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   '

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                   22.639(7)
_cell_length_b                   22.322(7)
_cell_length_c                   14.117(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.630(5)
_cell_angle_gamma                90.00
_cell_volume                     6760(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2498
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      21.81

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2600
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18253
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5883
_reflns_number_gt                3769
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1407P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5883
_refine_ls_number_parameters     398
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0839
_refine_ls_wR_factor_ref         0.2424
_refine_ls_wR_factor_gt          0.2215
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.051
_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 0.2259(3) 0.3138(3) 0.2842(5) 0.0438(15) Uani 1 1 d . . .
C2 C 0.1910(2) 0.3023(2) 0.3575(4) 0.0380(13) Uani 1 1 d . . .
C3 C 0.2171(2) 0.3141(2) 0.4571(4) 0.0368(13) Uani 1 1 d . . .
H3 H 0.2553 0.3338 0.4791 0.044 Uiso 1 1 calc R . .
C4 C 0.1883(2) 0.2975(2) 0.5263(4) 0.0372(12) Uani 1 1 d . . .
H4 H 0.2061 0.3073 0.5935 0.045 Uiso 1 1 calc R . .
C5 C 0.1320(2) 0.2658(2) 0.4934(4) 0.0377(13) Uani 1 1 d . . .
C6 C 0.1037(3) 0.2557(3) 0.3908(4) 0.0414(13) Uani 1 1 d . . .
H6 H 0.0652 0.2365 0.3678 0.050 Uiso 1 1 calc R . .
C7 C 0.1333(3) 0.2745(2) 0.3242(4) 0.0400(13) Uani 1 1 d . . .
H7 H 0.1142 0.2683 0.2561 0.048 Uiso 1 1 calc R . .
C8 C -0.1403(3) 0.2232(3) 0.5712(5) 0.0478(15) Uani 1 1 d . . .
C9 C -0.0764(3) 0.2245(3) 0.5613(5) 0.0475(15) Uani 1 1 d . . .
C10 C -0.0628(3) 0.2620(3) 0.4914(4) 0.0424(13) Uani 1 1 d . . .
H10 H -0.0948 0.2831 0.4457 0.051 Uiso 1 1 calc R . .
C11 C -0.0026(2) 0.2679(2) 0.4897(4) 0.0353(12) Uani 1 1 d . . .
H11 H 0.0060 0.2933 0.4435 0.042 Uiso 1 1 calc R . .
C12 C 0.0457(3) 0.2356(3) 0.5576(5) 0.0472(15) Uani 1 1 d . . .
C13 C 0.0312(3) 0.1951(4) 0.6226(6) 0.074(2) Uani 1 1 d . . .
H13 H 0.0623 0.1716 0.6654 0.089 Uiso 1 1 calc R . .
C14 C -0.0296(3) 0.1903(4) 0.6226(6) 0.068(2) Uani 1 1 d . . .
H14 H -0.0389 0.1630 0.6655 0.082 Uiso 1 1 calc R . .
C15 C 0.3165(3) 0.1639(3) 0.2100(4) 0.0401(13) Uani 1 1 d . . .
H15 H 0.3554 0.1726 0.2043 0.048 Uiso 1 1 calc R . .
C16 C 0.2202(3) 0.1705(3) 0.2029(5) 0.0518(16) Uani 1 1 d . . .
H16 H 0.1801 0.1855 0.1910 0.062 Uiso 1 1 calc R . .
C17 C 0.2400(2) 0.1166(3) 0.2427(4) 0.0448(14) Uani 1 1 d . . .
H17 H 0.2169 0.0878 0.2630 0.054 Uiso 1 1 calc R . .
C18 C 0.3422(2) 0.0610(2) 0.2797(4) 0.0328(11) Uani 1 1 d . . .
C19 C 0.3155(3) 0.0040(2) 0.2676(4) 0.0404(13) Uani 1 1 d . . .
H19 H 0.2724 -0.0002 0.2434 0.049 Uiso 1 1 calc R . .
C20 C 0.3527(2) -0.0461(2) 0.2911(4) 0.0383(12) Uani 1 1 d . . .
H20 H 0.3355 -0.0844 0.2830 0.046 Uiso 1 1 calc R . .
C21 C 0.4162(2) -0.0378(2) 0.3272(4) 0.0359(12) Uani 1 1 d . . .
C22 C 0.4443(2) 0.0189(2) 0.3424(3) 0.0293(11) Uani 1 1 d . . .
C23 C 0.4067(2) 0.0695(2) 0.3178(4) 0.0301(11) Uani 1 1 d . . .
H23 H 0.4238 0.1077 0.3265 0.036 Uiso 1 1 calc R . .
C24 C 0.5177(2) -0.0535(2) 0.3862(4) 0.0348(12) Uani 1 1 d . . .
C25 C 0.5103(2) 0.0083(2) 0.3808(4) 0.0292(11) Uani 1 1 d . . .
C26 C 0.5633(2) 0.0440(2) 0.4105(4) 0.0327(11) Uani 1 1 d . . .
H26 H 0.5598 0.0856 0.4072 0.039 Uiso 1 1 calc R . .
C27 C 0.6212(2) 0.0170(2) 0.4450(4) 0.0345(12) Uani 1 1 d . . .
C28 C 0.6267(2) -0.0449(2) 0.4490(4) 0.0346(12) Uani 1 1 d . . .
H28 H 0.6661 -0.0620 0.4723 0.042 Uiso 1 1 calc R . .
C29 C 0.5753(2) -0.0813(2) 0.4195(4) 0.0397(13) Uani 1 1 d . . .
H29 H 0.5790 -0.1228 0.4217 0.048 Uiso 1 1 calc R . .
C30 C 0.6789(2) 0.1081(3) 0.5170(4) 0.0415(13) Uani 1 1 d . . .
H30 H 0.6447 0.1288 0.5234 0.050 Uiso 1 1 calc R . .
C31 C 0.7361(3) 0.0382(3) 0.4799(4) 0.0458(14) Uani 1 1 d . . .
H31 H 0.7493 0.0031 0.4577 0.055 Uiso 1 1 calc R . .
C32 C 0.7708(3) 0.0856(3) 0.5200(5) 0.0540(16) Uani 1 1 d . . .
H32 H 0.8133 0.0883 0.5301 0.065 Uiso 1 1 calc R . .
Co1 Co 0.25561(3) 0.28547(4) 0.11317(6) 0.0403(3) Uani 1 1 d . . .
N1 N 0.2683(2) 0.2003(2) 0.1826(4) 0.0494(13) Uani 1 1 d . . .
N2 N 0.30236(19) 0.11251(19) 0.2472(3) 0.0359(10) Uani 1 1 d . . .
N3 N 0.7363(2) 0.1302(2) 0.5449(3) 0.0425(11) Uani 1 1 d . . .
N4 N 0.67548(19) 0.05227(18) 0.4782(3) 0.0347(10) Uani 1 1 d . . .
N5 N 0.1081(2) 0.2437(2) 0.5654(4) 0.0506(13) Uani 1 1 d . . .
H5A H 0.1307 0.2286 0.6116 0.026(15) Uiso 1 1 d R . .
O1 O 0.2820(2) 0.3268(2) 0.3161(4) 0.0634(13) Uani 1 1 d . . .
O2 O 0.1957(2) 0.3048(2) 0.1910(3) 0.0588(12) Uani 1 1 d . . .
O3 O -0.14934(19) 0.1955(2) 0.6424(3) 0.0633(13) Uani 1 1 d . . .
O4 O -0.18507(18) 0.2500(2) 0.5090(3) 0.0547(11) Uani 1 1 d . . .
O6 O 0.45989(17) -0.08231(14) 0.3536(3) 0.0402(9) Uani 1 1 d . . .
O1W O 0.8238(4) 0.9362(4) 0.3887(12) 0.245(7) Uani 1 1 d D . .
H1WA H 0.8518 0.9365 0.3572 0.368 Uiso 1 1 d RD . .
H1WB H 0.8435 0.9293 0.4525 0.368 Uiso 1 1 d RD . .


_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 O1 1.240(7) . ?
C1 O2 1.290(8) . ?
C1 C2 1.512(7) . ?
C2 C3 1.365(8) . ?
C2 C7 1.385(8) . ?
C3 C4 1.387(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.401(8) . ?
C4 H4 0.9300 . ?
C5 N5 1.386(7) . ?
C5 C6 1.401(8) . ?
C6 C7 1.383(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O3 1.252(8) . ?
C8 O4 1.260(7) . ?
C8 C9 1.497(7) . ?
C9 C14 1.367(9) . ?
C9 C10 1.401(8) . ?
C10 C11 1.378(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.402(8) . ?
C11 H11 0.9300 . ?
C12 N5 1.393(7) . ?
C12 C13 1.400(9) . ?
C13 C14 1.379(9) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 N1 1.317(7) . ?
C15 N2 1.342(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.343(9) . ?
C16 N1 1.382(7) . ?
C16 H16 0.9300 . ?
C17 N2 1.395(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.396(7) . ?
C18 C23 1.397(7) . ?
C18 N2 1.443(6) . ?
C19 C20 1.375(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.377(8) . ?
C20 H20 0.9300 . ?
C21 O6 1.366(6) . ?
C21 C22 1.402(7) . ?
C22 C23 1.390(7) . ?
C22 C25 1.437(7) . ?
C23 H23 0.9300 . ?
C24 C29 1.384(7) . ?
C24 C25 1.388(7) . ?
C24 O6 1.397(6) . ?
C25 C26 1.390(7) . ?
C26 C27 1.384(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.385(7) . ?
C27 N4 1.407(7) . ?
C28 C29 1.370(7) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 N3 1.328(7) . ?
C30 N4 1.353(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.331(9) . ?
C31 N4 1.400(7) . ?
C31 H31 0.9300 . ?
C32 N3 1.377(8) . ?
C32 H32 0.9300 . ?
Co1 O2 2.045(4) . ?
Co1 O4 2.096(5) 2 ?
Co1 N3 2.097(5) 8_455 ?
Co1 O3 2.101(4) 8 ?
Co1 N1 2.116(5) . ?
N3 Co1 2.097(5) 8_556 ?
N5 H5A 0.7664 . ?
O3 Co1 2.101(4) 8_456 ?
O4 Co1 2.096(5) 2 ?
O1W H1WB 0.8808 . ?
O1W H1WA 0.8835 . ?
O1W H1WA 0.8835 . ?
O1W H1WB 0.8808 . ?

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
O1 C1 O2 123.7(5) . . ?
O1 C1 C2 119.3(6) . . ?
O2 C1 C2 116.8(5) . . ?
C3 C2 C7 119.2(5) . . ?
C3 C2 C1 121.5(5) . . ?
C7 C2 C1 119.1(5) . . ?
C2 C3 C4 121.8(5) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C5 118.9(5) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N5 C5 C6 122.9(5) . . ?
N5 C5 C4 117.6(5) . . ?
C6 C5 C4 119.5(5) . . ?
C7 C6 C5 119.5(5) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C2 121.0(6) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
O3 C8 O4 119.4(5) . . ?
O3 C8 C9 119.7(6) . . ?
O4 C8 C9 120.9(6) . . ?
C14 C9 C10 118.7(5) . . ?
C14 C9 C8 120.5(6) . . ?
C10 C9 C8 120.8(6) . . ?
C11 C10 C9 120.6(5) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.9(5) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
N5 C12 C13 118.4(6) . . ?
N5 C12 C11 122.5(5) . . ?
C13 C12 C11 119.1(5) . . ?
C14 C13 C12 119.6(7) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C9 C14 C13 121.8(6) . . ?
C9 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
N1 C15 N2 111.3(5) . . ?
N1 C15 H15 124.4 . . ?
N2 C15 H15 124.4 . . ?
C17 C16 N1 109.7(5) . . ?
C17 C16 H16 125.1 . . ?
N1 C16 H16 125.1 . . ?
C16 C17 N2 106.0(5) . . ?
C16 C17 H17 127.0 . . ?
N2 C17 H17 127.0 . . ?
C19 C18 C23 121.9(5) . . ?
C19 C18 N2 119.1(4) . . ?
C23 C18 N2 119.0(4) . . ?
C20 C19 C18 120.3(5) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 117.8(5) . . ?
C19 C20 H20 121.1 . . ?
C21 C20 H20 121.1 . . ?
O6 C21 C20 125.6(5) . . ?
O6 C21 C22 111.2(4) . . ?
C20 C21 C22 123.2(5) . . ?
C23 C22 C21 118.9(5) . . ?
C23 C22 C25 135.2(5) . . ?
C21 C22 C25 105.9(4) . . ?
C22 C23 C18 117.9(5) . . ?
C22 C23 H23 121.1 . . ?
C18 C23 H23 121.1 . . ?
C29 C24 C25 123.2(5) . . ?
C29 C24 O6 126.0(4) . . ?
C25 C24 O6 110.8(4) . . ?
C24 C25 C26 118.5(5) . . ?
C24 C25 C22 106.1(4) . . ?
C26 C25 C22 135.4(4) . . ?
C27 C26 C25 119.0(5) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 120.7(5) . . ?
C26 C27 N4 120.1(5) . . ?
C28 C27 N4 119.2(4) . . ?
C29 C28 C27 121.5(5) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 C24 117.0(4) . . ?
C28 C29 H29 121.5 . . ?
C24 C29 H29 121.5 . . ?
N3 C30 N4 112.7(5) . . ?
N3 C30 H30 123.7 . . ?
N4 C30 H30 123.7 . . ?
C32 C31 N4 105.7(5) . . ?
C32 C31 H31 127.1 . . ?
N4 C31 H31 127.1 . . ?
C31 C32 N3 112.2(5) . . ?
C31 C32 H32 123.9 . . ?
N3 C32 H32 123.9 . . ?
O2 Co1 O4 93.46(19) . 2 ?
O2 Co1 N3 88.89(17) . 8_455 ?
O4 Co1 N3 88.21(18) 2 8_455 ?
O2 Co1 O3 131.7(2) . 8 ?
O4 Co1 O3 134.53(16) 2 8 ?
N3 Co1 O3 87.62(18) 8_455 8 ?
O2 Co1 N1 87.48(17) . . ?
O4 Co1 N1 89.81(19) 2 . ?
N3 Co1 N1 175.76(17) 8_455 . ?
O3 Co1 N1 96.43(19) 8 . ?
C15 N1 C16 106.0(5) . . ?
C15 N1 Co1 131.9(4) . . ?
C16 N1 Co1 122.0(4) . . ?
C15 N2 C17 106.9(5) . . ?
C15 N2 C18 127.0(4) . . ?
C17 N2 C18 126.0(4) . . ?
C30 N3 C32 103.7(5) . . ?
C30 N3 Co1 120.7(4) . 8_556 ?
C32 N3 Co1 135.6(4) . 8_556 ?
C30 N4 C31 105.7(4) . . ?
C30 N4 C27 125.5(4) . . ?
C31 N4 C27 128.8(5) . . ?
C5 N5 C12 127.7(5) . . ?
C5 N5 H5A 118.1 . . ?
C12 N5 H5A 113.2 . . ?
C1 O2 Co1 110.8(3) . . ?
C8 O3 Co1 99.4(4) . 8_456 ?
C8 O4 Co1 169.9(4) . 2 ?
C21 O6 C24 106.0(4) . . ?
H1WB O1W H1WA 107.9 . . ?
H1WB O1W H1WA 107.9 . . ?
H1WA O1W H1WA 0.0 . . ?
H1WB O1W H1WB 0.0 . . ?
H1WA O1W H1WB 107.9 . . ?
H1WA O1W H1WB 107.9 . . ?

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
O1 C1 C2 C3 9.5(8) . . . . ?
O2 C1 C2 C3 -175.7(5) . . . . ?
O1 C1 C2 C7 -165.0(5) . . . . ?
O2 C1 C2 C7 9.8(7) . . . . ?
C7 C2 C3 C4 1.9(7) . . . . ?
C1 C2 C3 C4 -172.7(5) . . . . ?
C2 C3 C4 C5 2.4(7) . . . . ?
C3 C4 C5 N5 172.6(5) . . . . ?
C3 C4 C5 C6 -5.0(7) . . . . ?
N5 C5 C6 C7 -174.1(5) . . . . ?
C4 C5 C6 C7 3.3(8) . . . . ?
C5 C6 C7 C2 1.0(8) . . . . ?
C3 C2 C7 C6 -3.6(8) . . . . ?
C1 C2 C7 C6 171.1(5) . . . . ?
O3 C8 C9 C14 7.4(10) . . . . ?
O4 C8 C9 C14 -173.2(6) . . . . ?
O3 C8 C9 C10 -170.6(6) . . . . ?
O4 C8 C9 C10 8.8(9) . . . . ?
C14 C9 C10 C11 -5.0(9) . . . . ?
C8 C9 C10 C11 173.0(5) . . . . ?
C9 C10 C11 C12 0.7(9) . . . . ?
C10 C11 C12 N5 -174.2(5) . . . . ?
C10 C11 C12 C13 3.7(10) . . . . ?
N5 C12 C13 C14 174.1(7) . . . . ?
C11 C12 C13 C14 -3.8(12) . . . . ?
C10 C9 C14 C13 5.0(11) . . . . ?
C8 C9 C14 C13 -173.1(7) . . . . ?
C12 C13 C14 C9 -0.6(13) . . . . ?
N1 C16 C17 N2 -0.1(7) . . . . ?
C23 C18 C19 C20 -1.4(8) . . . . ?
N2 C18 C19 C20 175.3(5) . . . . ?
C18 C19 C20 C21 0.4(8) . . . . ?
C19 C20 C21 O6 -179.5(5) . . . . ?
C19 C20 C21 C22 1.1(8) . . . . ?
O6 C21 C22 C23 179.0(4) . . . . ?
C20 C21 C22 C23 -1.5(8) . . . . ?
O6 C21 C22 C25 0.1(5) . . . . ?
C20 C21 C22 C25 179.6(5) . . . . ?
C21 C22 C23 C18 0.5(7) . . . . ?
C25 C22 C23 C18 178.9(5) . . . . ?
C19 C18 C23 C22 1.0(7) . . . . ?
N2 C18 C23 C22 -175.8(4) . . . . ?
C29 C24 C25 C26 -0.2(8) . . . . ?
O6 C24 C25 C26 -180.0(4) . . . . ?
C29 C24 C25 C22 179.6(5) . . . . ?
O6 C24 C25 C22 -0.2(6) . . . . ?
C23 C22 C25 C24 -178.5(5) . . . . ?
C21 C22 C25 C24 0.1(5) . . . . ?
C23 C22 C25 C26 1.2(10) . . . . ?
C21 C22 C25 C26 179.8(5) . . . . ?
C24 C25 C26 C27 -0.5(7) . . . . ?
C22 C25 C26 C27 179.8(5) . . . . ?
C25 C26 C27 C28 0.7(7) . . . . ?
C25 C26 C27 N4 -178.1(4) . . . . ?
C26 C27 C28 C29 -0.2(8) . . . . ?
N4 C27 C28 C29 178.7(5) . . . . ?
C27 C28 C29 C24 -0.5(8) . . . . ?
C25 C24 C29 C28 0.7(8) . . . . ?
O6 C24 C29 C28 -179.5(5) . . . . ?
N4 C31 C32 N3 0.0(7) . . . . ?
N2 C15 N1 C16 -0.3(6) . . . . ?
N2 C15 N1 Co1 -176.9(4) . . . . ?
C17 C16 N1 C15 0.2(7) . . . . ?
C17 C16 N1 Co1 177.2(4) . . . . ?
O2 Co1 N1 C15 -148.2(5) . . . . ?
O4 Co1 N1 C15 118.3(5) 2 . . . ?
N3 Co1 N1 C15 -179(100) 8_455 . . . ?
O3 Co1 N1 C15 -16.5(5) 8 . . . ?
O2 Co1 N1 C16 35.7(5) . . . . ?
O4 Co1 N1 C16 -57.8(5) 2 . . . ?
N3 Co1 N1 C16 4(3) 8_455 . . . ?
O3 Co1 N1 C16 167.4(4) 8 . . . ?
N1 C15 N2 C17 0.3(6) . . . . ?
N1 C15 N2 C18 176.5(5) . . . . ?
C16 C17 N2 C15 -0.1(6) . . . . ?
C16 C17 N2 C18 -176.4(5) . . . . ?
C19 C18 N2 C15 -147.2(5) . . . . ?
C23 C18 N2 C15 29.6(7) . . . . ?
C19 C18 N2 C17 28.3(7) . . . . ?
C23 C18 N2 C17 -154.8(5) . . . . ?
N4 C30 N3 C32 1.2(6) . . . . ?
N4 C30 N3 Co1 -177.3(3) . . . 8_556 ?
C31 C32 N3 C30 -0.7(7) . . . . ?
C31 C32 N3 Co1 177.5(4) . . . 8_556 ?
N3 C30 N4 C31 -1.3(6) . . . . ?
N3 C30 N4 C27 178.1(5) . . . . ?
C32 C31 N4 C30 0.7(6) . . . . ?
C32 C31 N4 C27 -178.6(5) . . . . ?
C26 C27 N4 C30 27.3(7) . . . . ?
C28 C27 N4 C30 -151.6(5) . . . . ?
C26 C27 N4 C31 -153.5(5) . . . . ?
C28 C27 N4 C31 27.7(8) . . . . ?
C6 C5 N5 C12 -33.6(9) . . . . ?
C4 C5 N5 C12 148.9(6) . . . . ?
C13 C12 N5 C5 158.5(7) . . . . ?
C11 C12 N5 C5 -23.6(10) . . . . ?
O1 C1 O2 Co1 20.1(7) . . . . ?
C2 C1 O2 Co1 -154.4(4) . . . . ?
O4 Co1 O2 C1 163.1(4) 2 . . . ?
N3 Co1 O2 C1 -108.8(4) 8_455 . . . ?
O3 Co1 O2 C1 -22.9(5) 8 . . . ?
N1 Co1 O2 C1 73.4(4) . . . . ?
O4 C8 O3 Co1 -1.3(7) . . . 8_456 ?
C9 C8 O3 Co1 178.1(5) . . . 8_456 ?
O3 C8 O4 Co1 -124(2) . . . 2 ?
C9 C8 O4 Co1 56(3) . . . 2 ?
C20 C21 O6 C24 -179.7(5) . . . . ?
C22 C21 O6 C24 -0.3(5) . . . . ?
C29 C24 O6 C21 -179.5(5) . . . . ?
C25 C24 O6 C21 0.3(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.362
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.099
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 -0.010 748 289 ' '
2 0.500 0.500 -0.031 748 289 ' '
3 0.000 0.324 0.250 7 0 ' '
4 0.500 0.824 0.250 7 0 ' '
5 0.500 0.176 0.750 7 0 ' '
6 0.000 0.676 0.750 7 0 ' '
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1047958'
_audit_update_record             
;
2015-03-03 deposited with the CCDC.
2015-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H46 Co2 N8 O15'
_chemical_formula_weight         1284.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   '

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                   25.614(2)
_cell_length_b                   12.2428(12)
_cell_length_c                   18.9927(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.679(2)
_cell_angle_gamma                90.00
_cell_volume                     5495.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2640
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14881
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         26.37
_reflns_number_total             5601
_reflns_number_gt                4500
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0970P)²+8.0350P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5601
_refine_ls_number_parameters     402
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1494
_refine_ls_wR_factor_gt          0.1397
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_restrained_S_all      0.877
_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 0.63430(12) 0.3392(2) 0.47335(18) 0.0397(7) Uani 1 1 d . . .
C2 C 0.66077(13) 0.2780(3) 0.5389(2) 0.0500(8) Uani 1 1 d . . .
H2 H 0.6984 0.2577 0.5529 0.060 Uiso 1 1 calc R . .
C3 C 0.63206(14) 0.2469(3) 0.5835(2) 0.0543(9) Uani 1 1 d . . .
H3 H 0.6494 0.2061 0.6278 0.065 Uiso 1 1 calc R . .
C4 C 0.57649(13) 0.2790(3) 0.55967(18) 0.0433(7) Uani 1 1 d . . .
C5 C 0.54954(12) 0.3421(2) 0.49501(17) 0.0345(6) Uani 1 1 d . . .
C6 C 0.57926(12) 0.3731(2) 0.45053(17) 0.0368(6) Uani 1 1 d . . .
H6 H 0.5624 0.4153 0.4069 0.044 Uiso 1 1 calc R . .
C7 C 0.49165(12) 0.3525(2) 0.48780(17) 0.0346(6) Uani 1 1 d . . .
C8 C 0.48815(13) 0.2939(3) 0.54806(19) 0.0440(7) Uani 1 1 d . . .
C9 C 0.43787(15) 0.2779(3) 0.5575(2) 0.0569(9) Uani 1 1 d . . .
H9 H 0.4363 0.2373 0.5979 0.068 Uiso 1 1 calc R . .
C10 C 0.39006(14) 0.3252(3) 0.5039(2) 0.0499(8) Uani 1 1 d . . .
H10 H 0.3553 0.3158 0.5081 0.060 Uiso 1 1 calc R . .
C11 C 0.39302(12) 0.3865(2) 0.44400(17) 0.0351(6) Uani 1 1 d . . .
C12 C 0.44352(12) 0.4007(2) 0.43530(17) 0.0334(6) Uani 1 1 d . . .
H12 H 0.4452 0.4418 0.3951 0.040 Uiso 1 1 calc R . .
C13 C 0.28959(14) 0.4303(4) 0.3909(2) 0.0635(11) Uani 1 1 d . . .
H13 H 0.2789 0.3975 0.4275 0.076 Uiso 1 1 calc R . .
C14 C 0.25584(14) 0.4839(4) 0.3283(2) 0.0585(10) Uani 1 1 d . . .
H14 H 0.2173 0.4951 0.3148 0.070 Uiso 1 1 calc R . .
C15 C 0.33729(14) 0.4876(3) 0.3271(2) 0.0501(8) Uani 1 1 d . . .
H15 H 0.3673 0.5017 0.3125 0.060 Uiso 1 1 calc R . .
C16 C 0.70431(14) 0.3476(3) 0.3434(2) 0.0513(8) Uani 1 1 d . . .
H16 H 0.7188 0.3182 0.3095 0.062 Uiso 1 1 calc R . .
C17 C 0.68093(15) 0.4612(3) 0.4107(2) 0.0510(8) Uani 1 1 d . . .
H17 H 0.6754 0.5258 0.4327 0.061 Uiso 1 1 calc R . .
C18 C 0.67897(15) 0.2903(3) 0.3817(2) 0.0552(9) Uani 1 1 d . . .
H18 H 0.6725 0.2153 0.3788 0.066 Uiso 1 1 calc R . .
C19 C 0.15922(12) 0.6052(3) 0.15942(17) 0.0375(7) Uani 1 1 d . . .
C20 C 0.09812(11) 0.6065(2) 0.14772(17) 0.0350(6) Uani 1 1 d . . .
C21 C 0.07607(12) 0.6894(2) 0.17707(17) 0.0372(7) Uani 1 1 d . . .
H21 H 0.0996 0.7457 0.2043 0.045 Uiso 1 1 calc R . .
C22 C 0.01932(12) 0.6901(2) 0.16661(17) 0.0368(6) Uani 1 1 d . . .
H22 H 0.0047 0.7460 0.1867 0.044 Uiso 1 1 calc R . .
C23 C -0.01480(11) 0.6061(2) 0.12588(18) 0.0355(6) Uani 1 1 d . . .
C24 C 0.00605(12) 0.5220(3) 0.09629(19) 0.0435(7) Uani 1 1 d . . .
H24 H -0.0175 0.4655 0.0694 0.052 Uiso 1 1 calc R . .
C25 C 0.06292(12) 0.5231(3) 0.10728(18) 0.0419(7) Uani 1 1 d . . .
H25 H 0.0775 0.4671 0.0872 0.050 Uiso 1 1 calc R . .
C26 C -0.09812(11) 0.5166(2) 0.12096(18) 0.0361(6) Uani 1 1 d . . .
C27 C -0.08146(12) 0.4676(3) 0.19097(18) 0.0420(7) Uani 1 1 d . . .
H27 H -0.0515 0.4962 0.2324 0.050 Uiso 1 1 calc R . .
C28 C -0.10932(13) 0.3755(3) 0.19975(17) 0.0406(7) Uani 1 1 d . . .
H28 H -0.0978 0.3415 0.2471 0.049 Uiso 1 1 calc R . .
C29 C -0.15453(12) 0.3332(2) 0.13816(17) 0.0364(6) Uani 1 1 d . . .
C30 C -0.17131(11) 0.3849(3) 0.06836(17) 0.0368(6) Uani 1 1 d . . .
H30 H -0.2018 0.3576 0.0270 0.044 Uiso 1 1 calc R . .
C31 C -0.14317(12) 0.4772(3) 0.05920(18) 0.0402(7) Uani 1 1 d . . .
H31 H -0.1545 0.5119 0.0121 0.048 Uiso 1 1 calc R . .
C32 C 0.31505(13) 0.7350(3) 0.14891(19) 0.0421(7) Uani 1 1 d . . .
Co1 Co 0.260432(15) 0.58307(3) 0.17928(2) 0.03738(15) Uani 1 1 d U . .
N1 N 0.66453(10) 0.3629(2) 0.42536(15) 0.0414(6) Uani 1 1 d . . .
N2 N 0.34277(10) 0.43352(19) 0.39022(15) 0.0351(5) Uani 1 1 d . . .
N3 N 0.28549(10) 0.5190(2) 0.28785(15) 0.0409(6) Uani 1 1 d . . .
N4 N 0.70560(10) 0.4561(2) 0.36192(16) 0.0429(6) Uani 1 1 d . . .
O1 O 0.53982(9) 0.2502(2) 0.59388(13) 0.0538(6) Uani 1 1 d . . .
O2 O 0.19127(9) 0.68184(18) 0.19242(15) 0.0507(6) Uani 1 1 d U . .
O3 O 0.17824(9) 0.5244(2) 0.13599(14) 0.0524(6) Uani 1 1 d . . .
O4 O -0.07223(8) 0.61252(17) 0.11258(14) 0.0476(6) Uani 1 1 d . . .
O5 O 0.33344(11) 0.6871(2) 0.21218(14) 0.0666(8) Uani 1 1 d . . .
O6 O 0.27107(9) 0.70177(18) 0.09752(14) 0.0510(6) Uani 1 1 d U . .
O1W O 0.0581(2) 0.0852(6) 0.2336(4) 0.195(3) Uani 1 1 d . . .
H1WB H 0.0942 0.0839 0.2546 0.292 Uiso 1 1 d R . .
H1WA H 0.0484 0.0926 0.1854 0.292 Uiso 1 1 d R . .
O2W O 1.0000 0.9364(13) 0.2500 0.418(13) Uani 1 2 d S . .
H2WA H 0.9794 0.9771 0.2661 0.627 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 C6 1.370(4) . ?
C1 C2 1.387(5) . ?
C1 N1 1.435(4) . ?
C2 C3 1.372(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(5) . ?
C3 H3 0.9300 . ?
C4 O1 1.378(4) . ?
C4 C5 1.388(4) . ?
C5 C6 1.390(4) . ?
C5 C7 1.441(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.382(4) . ?
C7 C12 1.384(4) . ?
C8 C9 1.381(4) . ?
C8 O1 1.381(4) . ?
C9 C10 1.381(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(4) . ?
C11 N2 1.421(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.341(5) . ?
C13 N2 1.368(4) . ?
C13 H13 0.9300 . ?
C14 N3 1.342(4) . ?
C14 H14 0.9300 . ?
C15 N3 1.305(4) . ?
C15 N2 1.328(4) . ?
C15 H15 0.9300 . ?
C16 C18 1.344(5) . ?
C16 N4 1.370(4) . ?
C16 H16 0.9300 . ?
C17 N4 1.309(4) . ?
C17 N1 1.339(4) . ?
C17 H17 0.9300 . ?
C18 N1 1.361(4) . ?
C18 H18 0.9300 . ?
C19 O2 1.245(4) . ?
C19 O3 1.258(4) . ?
C19 C20 1.494(4) . ?
C20 C21 1.379(4) . ?
C20 C25 1.383(4) . ?
C21 C22 1.389(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.378(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.375(4) . ?
C23 O4 1.396(3) . ?
C24 C25 1.390(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.369(4) . ?
C26 C31 1.377(4) . ?
C26 O4 1.387(3) . ?
C27 C28 1.378(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.390(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.379(4) . ?
C29 C32 1.490(4) 3_445 ?
C30 C31 1.386(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 O6 1.240(4) . ?
C32 O5 1.254(4) . ?
C32 C29 1.490(4) 3 ?
Co1 O3 2.071(2) . ?
Co1 N4 2.077(3) 2_655 ?
Co1 N3 2.064(3) . ?
Co1 O5 2.147(2) . ?
Co1 O6 2.219(2) . ?
Co1 O2 2.237(2) . ?
N4 Co1 2.077(3) 2_655 ?
O1W H1WB 0.8546 . ?
O1W H1WA 0.8565 . ?
O2W H2WA 0.8636 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 122.4(3) . . ?
C6 C1 N1 118.7(3) . . ?
C2 C1 N1 118.9(3) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 116.8(3) . . ?
C2 C3 H3 121.6 . . ?
C4 C3 H3 121.6 . . ?
C3 C4 O1 125.4(3) . . ?
C3 C4 C5 123.3(3) . . ?
O1 C4 C5 111.3(3) . . ?
C4 C5 C6 119.2(3) . . ?
C4 C5 C7 106.0(3) . . ?
C6 C5 C7 134.6(3) . . ?
C1 C6 C5 117.6(3) . . ?
C1 C6 H6 121.2 . . ?
C5 C6 H6 121.2 . . ?
C8 C7 C12 119.6(3) . . ?
C8 C7 C5 105.6(3) . . ?
C12 C7 C5 134.8(3) . . ?
C9 C8 C7 122.8(3) . . ?
C9 C8 O1 125.3(3) . . ?
C7 C8 O1 111.8(3) . . ?
C8 C9 C10 116.9(3) . . ?
C8 C9 H9 121.6 . . ?
C10 C9 H9 121.6 . . ?
C9 C10 C11 121.1(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 121.2(3) . . ?
C12 C11 N2 119.7(3) . . ?
C10 C11 N2 119.2(3) . . ?
C11 C12 C7 118.5(3) . . ?
C11 C12 H12 120.8 . . ?
C7 C12 H12 120.8 . . ?
C14 C13 N2 106.4(3) . . ?
C14 C13 H13 126.8 . . ?
N2 C13 H13 126.8 . . ?
N3 C14 C13 110.5(3) . . ?
N3 C14 H14 124.7 . . ?
C13 C14 H14 124.7 . . ?
N3 C15 N2 113.2(3) . . ?
N3 C15 H15 123.4 . . ?
N2 C15 H15 123.4 . . ?
C18 C16 N4 109.7(3) . . ?
C18 C16 H16 125.2 . . ?
N4 C16 H16 125.2 . . ?
N4 C17 N1 112.4(3) . . ?
N4 C17 H17 123.8 . . ?
N1 C17 H17 123.8 . . ?
C16 C18 N1 106.8(3) . . ?
C16 C18 H18 126.6 . . ?
N1 C18 H18 126.6 . . ?
O2 C19 O3 120.0(3) . . ?
O2 C19 C20 121.1(3) . . ?
O3 C19 C20 118.9(3) . . ?
C21 C20 C25 119.1(3) . . ?
C21 C20 C19 121.1(3) . . ?
C25 C20 C19 119.8(3) . . ?
C20 C21 C22 121.1(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C23 C22 C21 118.5(3) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C24 C23 C22 121.7(3) . . ?
C24 C23 O4 121.1(3) . . ?
C22 C23 O4 117.1(3) . . ?
C23 C24 C25 118.8(3) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C20 C25 C24 120.8(3) . . ?
C20 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C27 C26 C31 121.2(3) . . ?
C27 C26 O4 119.9(3) . . ?
C31 C26 O4 118.7(3) . . ?
C26 C27 C28 119.6(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C29 120.3(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 119.2(3) . . ?
C30 C29 C32 121.1(3) . 3_445 ?
C28 C29 C32 119.7(3) . 3_445 ?
C29 C30 C31 120.7(3) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C26 C31 C30 119.0(3) . . ?
C26 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
O6 C32 O5 119.5(3) . . ?
O6 C32 C29 121.4(3) . 3 ?
O5 C32 C29 119.1(3) . 3 ?
O3 Co1 N4 95.74(10) . 2_655 ?
O3 Co1 N3 98.15(10) . . ?
N4 Co1 N3 94.46(10) 2_655 . ?
O3 Co1 O5 163.62(11) . . ?
N4 Co1 O5 96.28(11) 2_655 . ?
N3 Co1 O5 91.96(10) . . ?
O3 Co1 O6 109.25(9) . . ?
N4 Co1 O6 92.55(10) 2_655 . ?
N3 Co1 O6 150.85(9) . . ?
O5 Co1 O6 59.13(9) . . ?
O3 Co1 O2 60.28(8) . . ?
N4 Co1 O2 155.74(10) 2_655 . ?
N3 Co1 O2 92.78(10) . . ?
O5 Co1 O2 106.58(10) . . ?
O6 Co1 O2 92.31(9) . . ?
C17 N1 C18 106.2(3) . . ?
C17 N1 C1 127.1(3) . . ?
C18 N1 C1 126.5(3) . . ?
C15 N2 C13 105.3(3) . . ?
C15 N2 C11 127.0(3) . . ?
C13 N2 C11 127.7(3) . . ?
C15 N3 C14 104.7(3) . . ?
C15 N3 Co1 122.6(2) . . ?
C14 N3 Co1 131.8(2) . . ?
C17 N4 C16 104.9(3) . . ?
C17 N4 Co1 128.1(2) . 2_655 ?
C16 N4 Co1 126.9(2) . 2_655 ?
C4 O1 C8 105.4(2) . . ?
C19 O2 Co1 86.18(18) . . ?
C19 O3 Co1 93.43(17) . . ?
C26 O4 C23 116.6(2) . . ?
C32 O5 Co1 92.01(19) . . ?
C32 O6 Co1 89.0(2) . . ?
H1WB O1W H1WA 108.4 . . ?

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 1.1(5) . . . . ?
N1 C1 C2 C3 -175.3(3) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C2 C3 C4 O1 175.7(3) . . . . ?
C2 C3 C4 C5 -1.6(5) . . . . ?
C3 C4 C5 C6 1.5(5) . . . . ?
O1 C4 C5 C6 -176.2(3) . . . . ?
C3 C4 C5 C7 177.0(3) . . . . ?
O1 C4 C5 C7 -0.7(3) . . . . ?
C2 C1 C6 C5 -1.2(5) . . . . ?
N1 C1 C6 C5 175.2(3) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
C7 C5 C6 C1 -173.9(3) . . . . ?
C4 C5 C7 C8 -0.6(3) . . . . ?
C6 C5 C7 C8 173.8(3) . . . . ?
C4 C5 C7 C12 -177.3(3) . . . . ?
C6 C5 C7 C12 -2.8(6) . . . . ?
C12 C7 C8 C9 2.1(5) . . . . ?
C5 C7 C8 C9 -175.2(3) . . . . ?
C12 C7 C8 O1 179.0(3) . . . . ?
C5 C7 C8 O1 1.8(4) . . . . ?
C7 C8 C9 C10 -1.1(6) . . . . ?
O1 C8 C9 C10 -177.6(3) . . . . ?
C8 C9 C10 C11 -0.5(6) . . . . ?
C9 C10 C11 C12 1.0(5) . . . . ?
C9 C10 C11 N2 180.0(3) . . . . ?
C10 C11 C12 C7 0.0(4) . . . . ?
N2 C11 C12 C7 -178.9(2) . . . . ?
C8 C7 C12 C11 -1.5(4) . . . . ?
C5 C7 C12 C11 174.8(3) . . . . ?
N2 C13 C14 N3 0.9(5) . . . . ?
N4 C16 C18 N1 -0.6(4) . . . . ?
O2 C19 C20 C21 -3.9(4) . . . . ?
O3 C19 C20 C21 175.3(3) . . . . ?
O2 C19 C20 C25 176.5(3) . . . . ?
O3 C19 C20 C25 -4.2(4) . . . . ?
C25 C20 C21 C22 0.0(4) . . . . ?
C19 C20 C21 C22 -179.5(3) . . . . ?
C20 C21 C22 C23 -0.2(4) . . . . ?
C21 C22 C23 C24 0.6(5) . . . . ?
C21 C22 C23 O4 -176.3(3) . . . . ?
C22 C23 C24 C25 -0.7(5) . . . . ?
O4 C23 C24 C25 176.1(3) . . . . ?
C21 C20 C25 C24 -0.2(5) . . . . ?
C19 C20 C25 C24 179.4(3) . . . . ?
C23 C24 C25 C20 0.5(5) . . . . ?
C31 C26 C27 C28 1.5(5) . . . . ?
O4 C26 C27 C28 176.6(3) . . . . ?
C26 C27 C28 C29 -0.7(5) . . . . ?
C27 C28 C29 C30 -0.4(5) . . . . ?
C27 C28 C29 C32 -178.8(3) . . . 3_445 ?
C28 C29 C30 C31 0.8(4) . . . . ?
C32 C29 C30 C31 179.2(3) 3_445 . . . ?
C27 C26 C31 C30 -1.1(4) . . . . ?
O4 C26 C31 C30 -176.3(3) . . . . ?
C29 C30 C31 C26 0.0(4) . . . . ?
N4 C17 N1 C18 -1.1(4) . . . . ?
N4 C17 N1 C1 -177.2(3) . . . . ?
C16 C18 N1 C17 1.0(4) . . . . ?
C16 C18 N1 C1 177.1(3) . . . . ?
C6 C1 N1 C17 68.2(4) . . . . ?
C2 C1 N1 C17 -115.2(4) . . . . ?
C6 C1 N1 C18 -107.1(4) . . . . ?
C2 C1 N1 C18 69.4(4) . . . . ?
N3 C15 N2 C13 0.0(4) . . . . ?
N3 C15 N2 C11 178.4(3) . . . . ?
C14 C13 N2 C15 -0.6(4) . . . . ?
C14 C13 N2 C11 -178.9(3) . . . . ?
C12 C11 N2 C15 3.9(5) . . . . ?
C10 C11 N2 C15 -175.0(3) . . . . ?
C12 C11 N2 C13 -178.1(3) . . . . ?
C10 C11 N2 C13 2.9(5) . . . . ?
N2 C15 N3 C14 0.5(4) . . . . ?
N2 C15 N3 Co1 -170.1(2) . . . . ?
C13 C14 N3 C15 -0.9(5) . . . . ?
C13 C14 N3 Co1 168.5(3) . . . . ?
O3 Co1 N3 C15 147.4(3) . . . . ?
N4 Co1 N3 C15 51.0(3) 2_655 . . . ?
O5 Co1 N3 C15 -45.5(3) . . . . ?
O6 Co1 N3 C15 -52.4(4) . . . . ?
O2 Co1 N3 C15 -152.2(3) . . . . ?
O3 Co1 N3 C14 -20.4(3) . . . . ?
N4 Co1 N3 C14 -116.8(3) 2_655 . . . ?
O5 Co1 N3 C14 146.7(3) . . . . ?
O6 Co1 N3 C14 139.8(3) . . . . ?
O2 Co1 N3 C14 40.0(3) . . . . ?
N1 C17 N4 C16 0.8(4) . . . . ?
N1 C17 N4 Co1 -179.2(2) . . . 2_655 ?
C18 C16 N4 C17 -0.1(4) . . . . ?
C18 C16 N4 Co1 179.9(2) . . . 2_655 ?
C3 C4 O1 C8 -175.9(4) . . . . ?
C5 C4 O1 C8 1.7(4) . . . . ?
C9 C8 O1 C4 174.7(4) . . . . ?
C7 C8 O1 C4 -2.2(4) . . . . ?
O3 C19 O2 Co1 -2.4(3) . . . . ?
C20 C19 O2 Co1 176.9(3) . . . . ?
O3 Co1 O2 C19 1.43(18) . . . . ?
N4 Co1 O2 C19 10.9(3) 2_655 . . . ?
N3 Co1 O2 C19 -96.4(2) . . . . ?
O5 Co1 O2 C19 170.75(18) . . . . ?
O6 Co1 O2 C19 112.33(19) . . . . ?
O2 C19 O3 Co1 2.5(3) . . . . ?
C20 C19 O3 Co1 -176.7(2) . . . . ?
N4 Co1 O3 C19 -177.51(19) 2_655 . . . ?
N3 Co1 O3 C19 87.1(2) . . . . ?
O5 Co1 O3 C19 -40.4(4) . . . . ?
O6 Co1 O3 C19 -82.8(2) . . . . ?
O2 Co1 O3 C19 -1.41(18) . . . . ?
C27 C26 O4 C23 64.3(4) . . . . ?
C31 C26 O4 C23 -120.5(3) . . . . ?
C24 C23 O4 C26 45.1(4) . . . . ?
C22 C23 O4 C26 -137.9(3) . . . . ?
O6 C32 O5 Co1 -5.7(3) . . . . ?
C29 C32 O5 Co1 172.0(2) 3 . . . ?
O3 Co1 O5 C32 -44.6(5) . . . . ?
N4 Co1 O5 C32 92.4(2) 2_655 . . . ?
N3 Co1 O5 C32 -172.9(2) . . . . ?
O6 Co1 O5 C32 3.22(19) . . . . ?
O2 Co1 O5 C32 -79.4(2) . . . . ?
O5 C32 O6 Co1 5.5(3) . . . . ?
C29 C32 O6 Co1 -172.2(3) 3 . . . ?
O3 Co1 O6 C32 163.96(18) . . . . ?
N4 Co1 O6 C32 -99.1(2) 2_655 . . . ?
N3 Co1 O6 C32 4.8(3) . . . . ?
O5 Co1 O6 C32 -3.25(19) . . . . ?
O2 Co1 O6 C32 104.72(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.073
