# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

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

data_f6-sr
_database_code_depnum_ccdc_archive 'CCDC 1406715'
_audit_update_record             
;
2015-06-13 deposited with the CCDC.
2016-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H56 Co3 N12 O18'
_chemical_formula_weight         1578.10

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           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   9.6519(5)
_cell_length_b                   14.0468(14)
_cell_length_c                   14.7341(14)
_cell_angle_alpha                117.367(10)
_cell_angle_beta                 99.409(6)
_cell_angle_gamma                94.091(6)
_cell_volume                     1725.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4219
_cell_measurement_theta_max      26.4920
_cell_measurement_theta_min      3.7410

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             809
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8078
_exptl_absorpt_correction_T_max  0.8443
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_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  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12209
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         26.02
_reflns_number_total             6783
_reflns_number_gt                5249
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 1.000 98 16 ' '
2 0.500 0.500 1.000 13 1 ' '
_platon_squeeze_details          
;
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0534P)²+0.0998P] 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         6783
_refine_ls_number_parameters     484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1272
_refine_ls_wR_factor_gt          0.1157
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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 0.13905(4) 0.65476(3) 0.52248(3) 0.02854(13) Uani 1 1 d . . .
Co2 Co 0.0000 0.0000 -0.5000 0.02579(15) Uani 1 2 d S . .
O1 O 0.2166(2) 0.5896(2) 0.61922(18) 0.0440(6) Uani 1 1 d . . .
O2 O 0.0553(2) 0.4439(2) 0.56995(17) 0.0455(6) Uani 1 1 d . . .
O3 O 0.2127(2) 0.7142(2) 1.23409(16) 0.0504(7) Uani 1 1 d . . .
O4 O 0.1560(2) 0.89950(17) 1.43565(15) 0.0316(5) Uani 1 1 d . . .
O5 O 0.0908(2) 0.75246(17) 1.44998(17) 0.0358(5) Uani 1 1 d . . .
O6 O 0.3141(2) 0.77987(19) 1.61344(16) 0.0431(6) Uani 1 1 d . . .
O7 O 0.5221(2) 0.8880(2) 1.67329(18) 0.0525(7) Uani 1 1 d . . .
O8 O -0.1029(2) -0.11865(17) -0.47815(17) 0.0379(5) Uani 1 1 d . . .
H8A H -0.0455 -0.1547 -0.4844 0.046 Uiso 1 1 d R . .
H8B H -0.1287 -0.0948 -0.4268 0.046 Uiso 1 1 d R . .
N1 N 0.2440(3) 0.5542(2) 0.40775(19) 0.0325(6) Uani 1 1 d . . .
N2 N 0.2920(2) 0.4433(2) 0.25643(19) 0.0341(6) Uani 1 1 d . . .
N3 N 0.2188(3) 0.1647(2) -0.17567(19) 0.0381(6) Uani 1 1 d . . .
N4 N 0.1321(2) 0.0721(2) -0.34592(19) 0.0343(6) Uani 1 1 d . . .
N5 N 0.0182(3) 0.7419(2) 0.63552(19) 0.0353(6) Uani 1 1 d . . .
N6 N -0.0340(3) 0.8498(2) 0.78655(19) 0.0346(6) Uani 1 1 d . . .
C1 C 0.1485(3) 0.5218(3) 0.6355(2) 0.0306(7) Uani 1 1 d . . .
C2 C 0.1788(3) 0.5372(3) 0.7457(2) 0.0338(7) Uani 1 1 d . . .
C3 C 0.2289(3) 0.6372(3) 0.8291(2) 0.0387(7) Uani 1 1 d . . .
H3 H 0.2593 0.6944 0.8178 0.046 Uiso 1 1 calc R . .
C4 C 0.2362(3) 0.6567(3) 0.9351(2) 0.0355(7) Uani 1 1 d . . .
C5 C 0.2783(4) 0.7601(3) 1.0200(3) 0.0468(8) Uani 1 1 d . . .
H5 H 0.3096 0.8180 1.0100 0.056 Uiso 1 1 calc R . .
C6 C 0.2740(4) 0.7769(3) 1.1179(3) 0.0500(9) Uani 1 1 d . . .
H6 H 0.3022 0.8465 1.1747 0.060 Uiso 1 1 calc R . .
C7 C 0.2273(3) 0.6901(3) 1.1333(2) 0.0419(8) Uani 1 1 d . . .
C8 C 0.1885(3) 0.5869(3) 1.0537(3) 0.0446(8) Uani 1 1 d . . .
H8 H 0.1603 0.5300 1.0661 0.054 Uiso 1 1 calc R . .
C9 C 0.1923(3) 0.5674(3) 0.9488(3) 0.0369(7) Uani 1 1 d . . .
C10 C 0.1490(3) 0.4629(3) 0.8623(3) 0.0441(8) Uani 1 1 d . . .
H10 H 0.1261 0.4037 0.8728 0.053 Uiso 1 1 calc R . .
C11 C 0.1403(3) 0.4476(3) 0.7632(3) 0.0404(8) Uani 1 1 d . . .
H11 H 0.1091 0.3783 0.7064 0.048 Uiso 1 1 calc R . .
C12 C 0.3351(3) 0.7339(3) 1.3085(2) 0.0351(7) Uani 1 1 d . . .
C13 C 0.3179(3) 0.7770(2) 1.4108(2) 0.0279(6) Uani 1 1 d . . .
C14 C 0.4341(3) 0.7914(3) 1.4891(2) 0.0320(7) Uani 1 1 d . . .
C15 C 0.5648(3) 0.7688(3) 1.4633(3) 0.0420(8) Uani 1 1 d . . .
H15 H 0.6433 0.7818 1.5158 0.050 Uiso 1 1 calc R . .
C16 C 0.5796(3) 0.7278(3) 1.3617(3) 0.0484(9) Uani 1 1 d . . .
H16 H 0.6674 0.7126 1.3457 0.058 Uiso 1 1 calc R . .
C17 C 0.4636(3) 0.7089(3) 1.2829(3) 0.0470(9) Uani 1 1 d . . .
H17 H 0.4725 0.6798 1.2137 0.056 Uiso 1 1 calc R . .
C18 C 0.1771(3) 0.8113(2) 1.4344(2) 0.0266(6) Uani 1 1 d . . .
C19 C 0.4222(3) 0.8230(3) 1.5995(2) 0.0358(7) Uani 1 1 d . . .
C20 C 0.1953(3) 0.4996(3) 0.3060(2) 0.0329(7) Uani 1 1 d . . .
H20 H 0.1052 0.4997 0.2720 0.039 Uiso 1 1 calc R . .
C21 C 0.3784(3) 0.5322(3) 0.4240(2) 0.0436(8) Uani 1 1 d . . .
H21 H 0.4399 0.5605 0.4894 0.052 Uiso 1 1 calc R . .
C22 C 0.4100(3) 0.4642(3) 0.3332(2) 0.0445(9) Uani 1 1 d . . .
H22 H 0.4945 0.4368 0.3239 0.053 Uiso 1 1 calc R . .
C23 C 0.2715(3) 0.3747(3) 0.1460(2) 0.0338(7) Uani 1 1 d . . .
C24 C 0.1394(3) 0.3132(3) 0.0871(2) 0.0391(8) Uani 1 1 d . . .
H24 H 0.0628 0.3184 0.1191 0.047 Uiso 1 1 calc R . .
C25 C 0.1212(3) 0.2446(3) -0.0186(2) 0.0391(8) Uani 1 1 d . . .
H25 H 0.0327 0.2027 -0.0577 0.047 Uiso 1 1 calc R . .
C26 C 0.2340(3) 0.2378(3) -0.0666(2) 0.0367(7) Uani 1 1 d . . .
C27 C 0.3660(3) 0.3027(3) -0.0077(3) 0.0479(9) Uani 1 1 d . . .
H27 H 0.4415 0.3003 -0.0403 0.058 Uiso 1 1 calc R . .
C28 C 0.3843(3) 0.3698(3) 0.0976(3) 0.0468(9) Uani 1 1 d . . .
H28 H 0.4726 0.4122 0.1368 0.056 Uiso 1 1 calc R . .
C29 C 0.3221(4) 0.1080(3) -0.2201(3) 0.0511(10) Uani 1 1 d . . .
H29 H 0.4115 0.1079 -0.1852 0.061 Uiso 1 1 calc R . .
C30 C 0.2672(3) 0.0529(3) -0.3238(3) 0.0455(9) Uani 1 1 d . . .
H30 H 0.3143 0.0080 -0.3735 0.055 Uiso 1 1 calc R . .
C31 C 0.1073(3) 0.1391(3) -0.2560(2) 0.0377(7) Uani 1 1 d . . .
H31 H 0.0225 0.1663 -0.2479 0.045 Uiso 1 1 calc R . .
C32 C 0.0681(3) 0.8248(3) 0.7293(2) 0.0392(8) Uani 1 1 d . . .
H32 H 0.1613 0.8618 0.7537 0.047 Uiso 1 1 calc R . .
C33 C -0.1214(3) 0.7117(3) 0.6320(2) 0.0383(7) Uani 1 1 d . . .
H33 H -0.1836 0.6541 0.5747 0.046 Uiso 1 1 calc R . .
C34 C -0.1559(3) 0.7770(3) 0.7228(2) 0.0394(8) Uani 1 1 d . . .
H34 H -0.2444 0.7736 0.7393 0.047 Uiso 1 1 calc R . .
C35 C -0.0160(3) 0.9280(3) 0.8945(2) 0.0346(7) Uani 1 1 d . . .
C36 C -0.1327(4) 0.9648(3) 0.9343(3) 0.0500(10) Uani 1 1 d . . .
H36 H -0.2227 0.9412 0.8900 0.060 Uiso 1 1 calc R . .
C37 C 0.1168(4) 0.9639(3) 0.9609(3) 0.0496(9) Uani 1 1 d . . .
H37 H 0.1962 0.9398 0.9347 0.059 Uiso 1 1 calc R . .
O9 O 0.2254(2) 0.0032(2) 0.31567(19) 0.0547(7) Uani 1 1 d . . .
H9A H 0.2320 -0.0337 0.3412 0.066 Uiso 1 1 d R . .
H9B H 0.2982 0.0327 0.3187 0.066 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
Co1 O2 2.087(2) 2_566 ?
Co1 O1 2.093(2) . ?
Co1 O6 2.100(2) 1_554 ?
Co1 N1 2.109(2) . ?
Co1 O5 2.126(2) 1_554 ?
Co1 N5 2.145(2) . ?
Co2 O8 2.057(2) . ?
Co2 O8 2.057(2) 2_554 ?
Co2 N4 2.136(2) 2_554 ?
Co2 N4 2.136(2) . ?
Co2 O4 2.1673(19) 1_543 ?
Co2 O4 2.1673(19) 2_566 ?
O1 C1 1.253(4) . ?
O2 C1 1.242(4) . ?
O2 Co1 2.087(2) 2_566 ?
O3 C12 1.388(3) . ?
O3 C7 1.397(4) . ?
O4 C18 1.262(3) . ?
O4 Co2 2.1673(19) 1_567 ?
O5 C18 1.252(3) . ?
O5 Co1 2.126(2) 1_556 ?
O6 C19 1.261(4) . ?
O6 Co1 2.100(2) 1_556 ?
O7 C19 1.251(4) . ?
O8 H8A 0.7652 . ?
O8 H8B 0.7662 . ?
N1 C20 1.311(4) . ?
N1 C21 1.364(4) . ?
N2 C20 1.352(4) . ?
N2 C22 1.375(4) . ?
N2 C23 1.429(4) . ?
N3 C31 1.351(4) . ?
N3 C29 1.380(4) . ?
N3 C26 1.430(4) . ?
N4 C31 1.299(4) . ?
N4 C30 1.368(4) . ?
N5 C32 1.312(4) . ?
N5 C33 1.368(4) . ?
N6 C32 1.361(4) . ?
N6 C34 1.377(4) . ?
N6 C35 1.429(4) . ?
C1 C2 1.510(4) . ?
C2 C3 1.356(4) . ?
C2 C11 1.432(4) . ?
C3 C4 1.445(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(5) . ?
C4 C9 1.407(5) . ?
C5 C6 1.358(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.398(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.355(5) . ?
C8 C9 1.447(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.405(5) . ?
C10 C11 1.362(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C17 1.377(4) . ?
C12 C13 1.387(4) . ?
C13 C14 1.399(4) . ?
C13 C18 1.515(4) . ?
C14 C15 1.392(4) . ?
C14 C19 1.504(4) . ?
C15 C16 1.373(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.341(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.384(4) . ?
C23 C28 1.385(4) . ?
C24 C25 1.375(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.378(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.397(4) . ?
C27 C28 1.367(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.344(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.343(4) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C37 1.378(4) . ?
C35 C36 1.378(4) . ?
C36 C37 1.375(5) 2_577 ?
C36 H36 0.9300 . ?
C37 C36 1.375(5) 2_577 ?
C37 H37 0.9300 . ?
O9 H9A 0.7678 . ?
O9 H9B 0.7740 . ?

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
O2 Co1 O1 105.78(9) 2_566 . ?
O2 Co1 O6 168.08(10) 2_566 1_554 ?
O1 Co1 O6 84.28(9) . 1_554 ?
O2 Co1 N1 89.79(10) 2_566 . ?
O1 Co1 N1 90.41(9) . . ?
O6 Co1 N1 96.64(9) 1_554 . ?
O2 Co1 O5 85.97(9) 2_566 1_554 ?
O1 Co1 O5 167.41(9) . 1_554 ?
O6 Co1 O5 83.56(9) 1_554 1_554 ?
N1 Co1 O5 94.21(8) . 1_554 ?
O2 Co1 N5 85.50(10) 2_566 . ?
O1 Co1 N5 87.40(10) . . ?
O6 Co1 N5 88.64(9) 1_554 . ?
N1 Co1 N5 174.06(10) . . ?
O5 Co1 N5 89.08(9) 1_554 . ?
O8 Co2 O8 180.00(7) . 2_554 ?
O8 Co2 N4 88.56(9) . 2_554 ?
O8 Co2 N4 91.44(9) 2_554 2_554 ?
O8 Co2 N4 91.44(9) . . ?
O8 Co2 N4 88.56(9) 2_554 . ?
N4 Co2 N4 180.0 2_554 . ?
O8 Co2 O4 91.54(8) . 1_543 ?
O8 Co2 O4 88.46(8) 2_554 1_543 ?
N4 Co2 O4 88.89(8) 2_554 1_543 ?
N4 Co2 O4 91.11(8) . 1_543 ?
O8 Co2 O4 88.46(8) . 2_566 ?
O8 Co2 O4 91.54(8) 2_554 2_566 ?
N4 Co2 O4 91.11(8) 2_554 2_566 ?
N4 Co2 O4 88.89(8) . 2_566 ?
O4 Co2 O4 180.00(12) 1_543 2_566 ?
C1 O1 Co1 127.01(19) . . ?
C1 O2 Co1 163.6(2) . 2_566 ?
C12 O3 C7 117.9(2) . . ?
C18 O4 Co2 128.73(17) . 1_567 ?
C18 O5 Co1 127.38(17) . 1_556 ?
C19 O6 Co1 138.0(2) . 1_556 ?
Co2 O8 H8A 99.3 . . ?
Co2 O8 H8B 112.1 . . ?
H8A O8 H8B 118.7 . . ?
C20 N1 C21 105.0(3) . . ?
C20 N1 Co1 127.9(2) . . ?
C21 N1 Co1 127.0(2) . . ?
C20 N2 C22 106.4(2) . . ?
C20 N2 C23 125.8(2) . . ?
C22 N2 C23 127.9(2) . . ?
C31 N3 C29 105.9(3) . . ?
C31 N3 C26 128.9(2) . . ?
C29 N3 C26 125.2(2) . . ?
C31 N4 C30 105.4(2) . . ?
C31 N4 Co2 130.5(2) . . ?
C30 N4 Co2 124.1(2) . . ?
C32 N5 C33 105.6(3) . . ?
C32 N5 Co1 126.8(2) . . ?
C33 N5 Co1 126.8(2) . . ?
C32 N6 C34 106.2(3) . . ?
C32 N6 C35 127.2(3) . . ?
C34 N6 C35 126.2(2) . . ?
O2 C1 O1 126.2(3) . . ?
O2 C1 C2 116.4(3) . . ?
O1 C1 C2 117.4(3) . . ?
C3 C2 C11 119.3(3) . . ?
C3 C2 C1 120.7(3) . . ?
C11 C2 C1 119.7(3) . . ?
C2 C3 C4 121.4(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C9 120.9(3) . . ?
C5 C4 C3 121.5(3) . . ?
C9 C4 C3 117.5(3) . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.2(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 O3 120.1(3) . . ?
C8 C7 C6 122.3(3) . . ?
O3 C7 C6 117.4(3) . . ?
C7 C8 C9 118.3(3) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
C10 C9 C4 120.6(3) . . ?
C10 C9 C8 121.2(3) . . ?
C4 C9 C8 118.2(3) . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C2 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C2 C11 H11 119.7 . . ?
C17 C12 C13 122.0(3) . . ?
C17 C12 O3 122.9(3) . . ?
C13 C12 O3 115.1(2) . . ?
C12 C13 C14 118.4(2) . . ?
C12 C13 C18 119.0(2) . . ?
C14 C13 C18 122.5(2) . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 C19 117.7(3) . . ?
C13 C14 C19 122.8(2) . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C12 C17 C16 119.2(3) . . ?
C12 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
O5 C18 O4 124.8(2) . . ?
O5 C18 C13 119.8(3) . . ?
O4 C18 C13 115.4(2) . . ?
O7 C19 O6 122.9(3) . . ?
O7 C19 C14 118.6(3) . . ?
O6 C19 C14 118.5(3) . . ?
N1 C20 N2 111.8(3) . . ?
N1 C20 H20 124.1 . . ?
N2 C20 H20 124.1 . . ?
C22 C21 N1 110.9(3) . . ?
C22 C21 H21 124.6 . . ?
N1 C21 H21 124.6 . . ?
C21 C22 N2 105.9(3) . . ?
C21 C22 H22 127.0 . . ?
N2 C22 H22 127.0 . . ?
C24 C23 C28 119.8(3) . . ?
C24 C23 N2 120.3(3) . . ?
C28 C23 N2 119.8(3) . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.1(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C27 119.6(3) . . ?
C25 C26 N3 121.1(3) . . ?
C27 C26 N3 119.2(3) . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C23 120.1(3) . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
C30 C29 N3 106.1(3) . . ?
C30 C29 H29 127.0 . . ?
N3 C29 H29 127.0 . . ?
C29 C30 N4 110.3(3) . . ?
C29 C30 H30 124.9 . . ?
N4 C30 H30 124.9 . . ?
N4 C31 N3 112.3(3) . . ?
N4 C31 H31 123.9 . . ?
N3 C31 H31 123.9 . . ?
N5 C32 N6 111.4(3) . . ?
N5 C32 H32 124.3 . . ?
N6 C32 H32 124.3 . . ?
C34 C33 N5 110.5(3) . . ?
C34 C33 H33 124.8 . . ?
N5 C33 H33 124.8 . . ?
C33 C34 N6 106.3(3) . . ?
C33 C34 H34 126.8 . . ?
N6 C34 H34 126.8 . . ?
C37 C35 C36 119.2(3) . . ?
C37 C35 N6 120.6(3) . . ?
C36 C35 N6 120.1(3) . . ?
C37 C36 C35 120.4(3) 2_577 . ?
C37 C36 H36 119.8 2_577 . ?
C35 C36 H36 119.8 . . ?
C36 C37 C35 120.4(3) 2_577 . ?
C36 C37 H37 119.8 2_577 . ?
C35 C37 H37 119.8 . . ?
H9A O9 H9B 113.1 . . ?

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
O2 Co1 O1 C1 -14.3(3) 2_566 . . . ?
O6 Co1 O1 C1 159.1(3) 1_554 . . . ?
N1 Co1 O1 C1 -104.2(3) . . . . ?
O5 Co1 O1 C1 144.1(3) 1_554 . . . ?
N5 Co1 O1 C1 70.3(3) . . . . ?
O2 Co1 N1 C20 31.9(3) 2_566 . . . ?
O1 Co1 N1 C20 137.7(3) . . . . ?
O6 Co1 N1 C20 -138.0(3) 1_554 . . . ?
O5 Co1 N1 C20 -54.0(3) 1_554 . . . ?
N5 Co1 N1 C20 69.4(10) . . . . ?
O2 Co1 N1 C21 -148.2(3) 2_566 . . . ?
O1 Co1 N1 C21 -42.4(3) . . . . ?
O6 Co1 N1 C21 41.9(3) 1_554 . . . ?
O5 Co1 N1 C21 125.9(3) 1_554 . . . ?
N5 Co1 N1 C21 -110.7(9) . . . . ?
O8 Co2 N4 C31 -82.0(3) . . . . ?
O8 Co2 N4 C31 98.0(3) 2_554 . . . ?
N4 Co2 N4 C31 87(100) 2_554 . . . ?
O4 Co2 N4 C31 -173.6(3) 1_543 . . . ?
O4 Co2 N4 C31 6.4(3) 2_566 . . . ?
O8 Co2 N4 C30 97.2(3) . . . . ?
O8 Co2 N4 C30 -82.8(3) 2_554 . . . ?
N4 Co2 N4 C30 -94(100) 2_554 . . . ?
O4 Co2 N4 C30 5.6(3) 1_543 . . . ?
O4 Co2 N4 C30 -174.4(3) 2_566 . . . ?
O2 Co1 N5 C32 177.6(3) 2_566 . . . ?
O1 Co1 N5 C32 71.5(3) . . . . ?
O6 Co1 N5 C32 -12.8(3) 1_554 . . . ?
N1 Co1 N5 C32 139.9(8) . . . . ?
O5 Co1 N5 C32 -96.4(3) 1_554 . . . ?
O2 Co1 N5 C33 9.5(3) 2_566 . . . ?
O1 Co1 N5 C33 -96.6(3) . . . . ?
O6 Co1 N5 C33 179.1(3) 1_554 . . . ?
N1 Co1 N5 C33 -28.2(10) . . . . ?
O5 Co1 N5 C33 95.5(3) 1_554 . . . ?
Co1 O2 C1 O1 -93.6(8) 2_566 . . . ?
Co1 O2 C1 C2 84.6(8) 2_566 . . . ?
Co1 O1 C1 O2 37.2(4) . . . . ?
Co1 O1 C1 C2 -141.0(2) . . . . ?
O2 C1 C2 C3 -152.4(3) . . . . ?
O1 C1 C2 C3 26.0(4) . . . . ?
O2 C1 C2 C11 21.0(4) . . . . ?
O1 C1 C2 C11 -160.6(3) . . . . ?
C11 C2 C3 C4 -3.8(4) . . . . ?
C1 C2 C3 C4 169.6(3) . . . . ?
C2 C3 C4 C5 -175.6(3) . . . . ?
C2 C3 C4 C9 1.4(4) . . . . ?
C9 C4 C5 C6 -1.8(5) . . . . ?
C3 C4 C5 C6 175.2(3) . . . . ?
C4 C5 C6 C7 0.1(5) . . . . ?
C12 O3 C7 C8 105.5(4) . . . . ?
C12 O3 C7 C6 -78.4(4) . . . . ?
C5 C6 C7 C8 1.8(5) . . . . ?
C5 C6 C7 O3 -174.2(3) . . . . ?
O3 C7 C8 C9 174.1(3) . . . . ?
C6 C7 C8 C9 -1.8(5) . . . . ?
C5 C4 C9 C10 179.6(3) . . . . ?
C3 C4 C9 C10 2.6(4) . . . . ?
C5 C4 C9 C8 1.7(4) . . . . ?
C3 C4 C9 C8 -175.4(3) . . . . ?
C7 C8 C9 C10 -177.9(3) . . . . ?
C7 C8 C9 C4 0.1(4) . . . . ?
C4 C9 C10 C11 -4.1(5) . . . . ?
C8 C9 C10 C11 173.8(3) . . . . ?
C9 C10 C11 C2 1.7(5) . . . . ?
C3 C2 C11 C10 2.3(5) . . . . ?
C1 C2 C11 C10 -171.2(3) . . . . ?
C7 O3 C12 C17 -14.0(5) . . . . ?
C7 O3 C12 C13 168.4(3) . . . . ?
C17 C12 C13 C14 -2.4(5) . . . . ?
O3 C12 C13 C14 175.3(3) . . . . ?
C17 C12 C13 C18 174.9(3) . . . . ?
O3 C12 C13 C18 -7.5(4) . . . . ?
C12 C13 C14 C15 4.0(5) . . . . ?
C18 C13 C14 C15 -173.1(3) . . . . ?
C12 C13 C14 C19 -171.5(3) . . . . ?
C18 C13 C14 C19 11.3(5) . . . . ?
C13 C14 C15 C16 -3.2(5) . . . . ?
C19 C14 C15 C16 172.6(3) . . . . ?
C14 C15 C16 C17 0.5(6) . . . . ?
C13 C12 C17 C16 -0.3(6) . . . . ?
O3 C12 C17 C16 -177.7(3) . . . . ?
C15 C16 C17 C12 1.3(6) . . . . ?
Co1 O5 C18 O4 -147.1(2) 1_556 . . . ?
Co1 O5 C18 C13 33.7(4) 1_556 . . . ?
Co2 O4 C18 O5 16.7(4) 1_567 . . . ?
Co2 O4 C18 C13 -163.98(17) 1_567 . . . ?
C12 C13 C18 O5 103.7(3) . . . . ?
C14 C13 C18 O5 -79.2(4) . . . . ?
C12 C13 C18 O4 -75.6(4) . . . . ?
C14 C13 C18 O4 101.5(3) . . . . ?
Co1 O6 C19 O7 -168.9(2) 1_556 . . . ?
Co1 O6 C19 C14 8.7(5) 1_556 . . . ?
C15 C14 C19 O7 42.8(5) . . . . ?
C13 C14 C19 O7 -141.6(3) . . . . ?
C15 C14 C19 O6 -134.9(3) . . . . ?
C13 C14 C19 O6 40.8(5) . . . . ?
C21 N1 C20 N2 0.3(4) . . . . ?
Co1 N1 C20 N2 -179.8(2) . . . . ?
C22 N2 C20 N1 0.1(4) . . . . ?
C23 N2 C20 N1 179.1(3) . . . . ?
C20 N1 C21 C22 -0.6(4) . . . . ?
Co1 N1 C21 C22 179.5(2) . . . . ?
N1 C21 C22 N2 0.7(4) . . . . ?
C20 N2 C22 C21 -0.5(4) . . . . ?
C23 N2 C22 C21 -179.4(3) . . . . ?
C20 N2 C23 C24 -35.6(5) . . . . ?
C22 N2 C23 C24 143.2(3) . . . . ?
C20 N2 C23 C28 144.2(3) . . . . ?
C22 N2 C23 C28 -37.0(5) . . . . ?
C28 C23 C24 C25 2.3(5) . . . . ?
N2 C23 C24 C25 -177.9(3) . . . . ?
C23 C24 C25 C26 -0.9(5) . . . . ?
C24 C25 C26 C27 -1.4(5) . . . . ?
C24 C25 C26 N3 178.2(3) . . . . ?
C31 N3 C26 C25 38.9(5) . . . . ?
C29 N3 C26 C25 -143.6(4) . . . . ?
C31 N3 C26 C27 -141.6(4) . . . . ?
C29 N3 C26 C27 36.0(5) . . . . ?
C25 C26 C27 C28 2.3(6) . . . . ?
N3 C26 C27 C28 -177.3(3) . . . . ?
C26 C27 C28 C23 -0.9(6) . . . . ?
C24 C23 C28 C27 -1.4(5) . . . . ?
N2 C23 C28 C27 178.8(3) . . . . ?
C31 N3 C29 C30 0.5(4) . . . . ?
C26 N3 C29 C30 -177.5(3) . . . . ?
N3 C29 C30 N4 -0.7(4) . . . . ?
C31 N4 C30 C29 0.6(4) . . . . ?
Co2 N4 C30 C29 -178.7(3) . . . . ?
C30 N4 C31 N3 -0.2(4) . . . . ?
Co2 N4 C31 N3 179.0(2) . . . . ?
C29 N3 C31 N4 -0.2(4) . . . . ?
C26 N3 C31 N4 177.7(3) . . . . ?
C33 N5 C32 N6 -0.3(4) . . . . ?
Co1 N5 C32 N6 -170.4(2) . . . . ?
C34 N6 C32 N5 -0.3(4) . . . . ?
C35 N6 C32 N5 173.7(3) . . . . ?
C32 N5 C33 C34 0.7(4) . . . . ?
Co1 N5 C33 C34 170.9(2) . . . . ?
N5 C33 C34 N6 -0.9(4) . . . . ?
C32 N6 C34 C33 0.7(4) . . . . ?
C35 N6 C34 C33 -173.4(3) . . . . ?
C32 N6 C35 C37 -19.9(5) . . . . ?
C34 N6 C35 C37 152.9(3) . . . . ?
C32 N6 C35 C36 162.9(3) . . . . ?
C34 N6 C35 C36 -24.3(5) . . . . ?
C37 C35 C36 C37 -0.3(7) . . . 2_577 ?
N6 C35 C36 C37 177.0(3) . . . 2_577 ?
C36 C35 C37 C36 0.3(7) . . . 2_577 ?
N6 C35 C37 C36 -176.9(3) . . . 2_577 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.068
####################################################################### 
# 
# 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_20140924lz2_0m
_database_code_depnum_ccdc_archive 'CCDC 1406716'
_audit_update_record             
;
2015-06-13 deposited with the CCDC.
2016-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H72 Co3 N12 O20'
_chemical_formula_weight         1842.41

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2/n  '

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

_cell_length_a                   11.7113(6)
_cell_length_b                   10.4600(5)
_cell_length_c                   33.1080(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.1870(10)
_cell_angle_gamma                90.00
_cell_volume                     4044.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3597
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      24.71

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1898
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8854
_exptl_absorpt_correction_T_max  0.9214
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16719
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         25.01
_reflns_number_total             6981
_reflns_number_gt                5477
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0000P)²+10.5915P] 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         6981
_refine_ls_number_parameters     606
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1105
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_restrained_S_all      1.200
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.2500 0.85901(8) 0.2500 0.0320(2) Uani 1 2 d S . .
Co2 Co 0.2500 -0.05974(8) -0.2500 0.03141(19) Uani 1 2 d S . .
Co3 Co 0.2500 0.53556(8) 0.2500 0.03063(19) Uani 1 2 d S . .
N1 N 0.2709(3) 0.4050(3) 0.20384(9) 0.0343(8) Uani 1 1 d . . .
N2 N 0.2805(3) 0.3392(3) 0.14116(9) 0.0384(9) Uani 1 1 d . . .
N3 N 0.1895(3) 0.0805(3) -0.21120(9) 0.0374(9) Uani 1 1 d . . .
N4 N 0.1660(3) 0.1849(3) -0.15449(9) 0.0403(9) Uani 1 1 d . . .
N5 N 0.1688(3) 0.9693(4) 0.20753(9) 0.0405(9) Uani 1 1 d . . .
N6 N 0.0964(3) 1.0278(4) 0.14769(10) 0.0482(10) Uani 1 1 d . A .
O1 O 0.2719(2) 0.6954(3) 0.20961(8) 0.039 Uani 1 1 d . . .
O2 O 0.4085(3) 0.8369(3) 0.21649(9) 0.0439(8) Uani 1 1 d . . .
O3 O 0.2355(3) 0.7548(3) -0.13545(8) 0.0461(8) Uani 1 1 d . . .
O4 O 0.3919(3) 0.8738(3) -0.12584(8) 0.0462(8) Uani 1 1 d . . .
O5 O 0.4233(2) 0.5596(3) 0.26533(7) 0.0372(7) Uani 1 1 d . . .
O6 O 0.5832(3) 0.4462(3) 0.26693(9) 0.0557(9) Uani 1 1 d . . .
O7 O 0.9527(3) 0.4202(3) 0.14829(9) 0.0569(9) Uani 1 1 d . . .
H7B H 0.9482 0.4322 0.1730 0.068 Uiso 1 1 d R . .
H7A H 0.8917 0.3781 0.1416 0.068 Uiso 1 1 d R . .
O8 O 0.3868(3) 0.7462(4) 0.12526(8) 0.0723(13) Uani 1 1 d . . .
O9 O 0.1928(3) -0.2083(3) -0.21477(8) 0.0428(8) Uani 1 1 d . . .
H9A H 0.1171 -0.2328 -0.2250 0.064 Uiso 1 1 d R . .
H9B H 0.1910 -0.1798 -0.1873 0.064 Uiso 1 1 d R . .
O10 O 0.4114(3) -0.0653(3) -0.20936(8) 0.0462(8) Uani 1 1 d . . .
H10B H 0.3936 -0.0895 -0.1826 0.069 Uiso 1 1 d R . .
H10A H 0.4462 0.0179 -0.2085 0.069 Uiso 1 1 d R . .
C1 C 0.2296(4) 0.4197(4) 0.16608(11) 0.0361(10) Uani 1 1 d . . .
H1A H 0.1728 0.4780 0.1577 0.043 Uiso 1 1 calc R . .
C2 C 0.3513(4) 0.3098(5) 0.20288(13) 0.0496(12) Uani 1 1 d . . .
H2A H 0.3944 0.2783 0.2254 0.060 Uiso 1 1 calc R . .
C3 C 0.3585(4) 0.2686(5) 0.16466(13) 0.0523(13) Uani 1 1 d . . .
H3A H 0.4067 0.2052 0.1559 0.063 Uiso 1 1 calc R . .
C4 C 0.2609(4) 0.3314(4) 0.09803(11) 0.0380(10) Uani 1 1 d . . .
C5 C 0.3522(4) 0.3037(5) 0.07545(12) 0.0482(12) Uani 1 1 d . . .
H5A H 0.4255 0.2946 0.0880 0.058 Uiso 1 1 calc R . .
C6 C 0.3334(4) 0.2895(5) 0.03384(13) 0.0517(13) Uani 1 1 d . . .
H6A H 0.3952 0.2718 0.0186 0.062 Uiso 1 1 calc R . .
C7 C 0.2253(4) 0.3010(4) 0.01428(12) 0.0411(11) Uani 1 1 d . . .
C8 C 0.1365(4) 0.3337(5) 0.03762(12) 0.0488(12) Uani 1 1 d . . .
H8A H 0.0636 0.3458 0.0251 0.059 Uiso 1 1 calc R . .
C9 C 0.1539(4) 0.3488(5) 0.07946(12) 0.0459(12) Uani 1 1 d . . .
H9C H 0.0930 0.3706 0.0947 0.055 Uiso 1 1 calc R . .
C10 C 0.2071(4) 0.2746(4) -0.02991(12) 0.0419(11) Uani 1 1 d . . .
C11 C 0.2778(5) 0.1903(6) -0.04770(13) 0.0642(16) Uani 1 1 d . . .
H11A H 0.3367 0.1514 -0.0318 0.077 Uiso 1 1 calc R . .
C12 C 0.2641(5) 0.1616(5) -0.08843(13) 0.0614(15) Uani 1 1 d . . .
H12A H 0.3142 0.1049 -0.0996 0.074 Uiso 1 1 calc R . .
C13 C 0.1779(4) 0.2155(4) -0.11230(11) 0.0408(11) Uani 1 1 d . . .
C14 C 0.1097(5) 0.3027(6) -0.09596(14) 0.0709(18) Uani 1 1 d . . .
H14A H 0.0534 0.3441 -0.1123 0.085 Uiso 1 1 calc R . .
C15 C 0.1234(5) 0.3311(6) -0.05469(14) 0.0708(18) Uani 1 1 d . . .
H15A H 0.0744 0.3897 -0.0438 0.085 Uiso 1 1 calc R . .
C16 C 0.2088(4) 0.0809(4) -0.17175(11) 0.0450(12) Uani 1 1 d . . .
H16A H 0.2478 0.0162 -0.1573 0.054 Uiso 1 1 calc R . .
C17 C 0.1315(5) 0.1907(5) -0.21958(13) 0.0615(16) Uani 1 1 d . . .
H17A H 0.1064 0.2180 -0.2454 0.074 Uiso 1 1 calc R . .
C18 C 0.1156(5) 0.2547(5) -0.18529(14) 0.0728(19) Uani 1 1 d . . .
H18A H 0.0773 0.3320 -0.1831 0.087 Uiso 1 1 calc R . .
C19 C 0.1654(4) 0.9469(5) 0.16880(12) 0.0534(14) Uani 1 1 d . . .
H19A H 0.2064 0.8820 0.1572 0.064 Uiso 1 1 calc R . .
C20 C 0.0991(5) 1.0706(5) 0.21153(14) 0.0583(15) Uani 1 1 d . . .
H20A H 0.0840 1.1084 0.2360 0.070 Uiso 1 1 calc R . .
C21 C 0.0546(5) 1.1087(6) 0.17492(14) 0.0677(17) Uani 1 1 d . . .
H21A H 0.0051 1.1770 0.1694 0.081 Uiso 1 1 calc R . .
C22 C 0.0691(4) 1.0235(5) 0.10490(13) 0.0542(14) Uani 1 1 d . . .
C25 C 0.0143(4) 1.0054(6) 0.02195(13) 0.0633(16) Uani 1 1 d . . .
C26 C -0.0527(4) 1.0682(5) 0.04686(13) 0.0547(14) Uani 1 1 d . A .
H26A H -0.1194 1.1067 0.0357 0.066 Uiso 1 1 calc R . .
C27 C -0.0267(4) 1.0781(5) 0.08807(14) 0.0545(13) Uani 1 1 d . A .
H27A H -0.0753 1.1223 0.1041 0.065 Uiso 1 1 calc R . .
C28 C 0.3746(3) 0.7296(4) 0.20508(10) 0.0299(9) Uani 1 1 d . . .
C29 C 0.4557(3) 0.6435(4) 0.18497(11) 0.0296(9) Uani 1 1 d . . .
C30 C 0.5268(3) 0.5546(4) 0.20590(11) 0.0341(9) Uani 1 1 d . . .
C31 C 0.6118(4) 0.4955(5) 0.18609(13) 0.0492(12) Uani 1 1 d . . .
H31A H 0.6637 0.4381 0.2007 0.059 Uiso 1 1 d R . .
C32 C 0.6234(4) 0.5194(5) 0.14557(14) 0.0565(14) Uani 1 1 d . . .
H32A H 0.6824 0.4805 0.1328 0.068 Uiso 1 1 calc R . .
C33 C 0.5489(4) 0.5999(5) 0.12384(13) 0.0553(14) Uani 1 1 d . . .
H33A H 0.5550 0.6128 0.0963 0.066 Uiso 1 1 calc R . .
C34 C 0.4655(4) 0.6608(4) 0.14349(11) 0.0404(11) Uani 1 1 d . . .
C35 C 0.3849(4) 0.7669(5) 0.08336(12) 0.0506(14) Uani 1 1 d . . .
C36 C 0.3398(6) 0.6809(5) 0.05668(14) 0.0720(18) Uani 1 1 d U B .
H36A H 0.3137 0.6028 0.0658 0.086 Uiso 1 1 calc R . .
C37 C 0.3314(5) 0.7086(5) 0.01417(13) 0.0560(14) Uani 1 1 d . . .
C38 C 0.3712(4) 0.8256(5) 0.00139(11) 0.0386(10) Uani 1 1 d . B .
C39 C 0.4108(5) 0.9140(6) 0.03078(13) 0.0734(18) Uani 1 1 d U . .
H39A H 0.4328 0.9948 0.0226 0.088 Uiso 1 1 calc R B .
C40 C 0.4184(5) 0.8860(6) 0.07112(13) 0.0629(16) Uani 1 1 d U B .
H40A H 0.4458 0.9464 0.0900 0.075 Uiso 1 1 calc R . .
C43 C 0.3227(4) 0.7676(4) -0.06902(11) 0.0365(10) Uani 1 1 d . . .
C44 C 0.3667(4) 0.8499(5) -0.04089(11) 0.0431(11) Uani 1 1 d . B .
H44A H 0.3958 0.9271 -0.0496 0.052 Uiso 1 1 calc R . .
C45 C 0.3174(4) 0.8018(4) -0.11394(11) 0.0352(10) Uani 1 1 d . B .
C24 C 0.0806(12) 0.9030(15) 0.0406(3) 0.052(4) Uani 0.442(14) 1 d PU A 1
H24A H 0.1034 0.8335 0.0256 0.062 Uiso 0.442(14) 1 calc PR A 1
C23 C 0.1092(11) 0.9125(15) 0.0820(3) 0.048(4) Uani 0.442(14) 1 d PU A 1
H23A H 0.1534 0.8493 0.0953 0.058 Uiso 0.442(14) 1 calc PR A 1
C41 C 0.331(3) 0.615(3) -0.0137(7) 0.045(6) Uani 0.28(3) 1 d PU B 1
H41A H 0.3397 0.5300 -0.0058 0.053 Uiso 0.28(3) 1 calc PR B 1
C42 C 0.318(3) 0.647(3) -0.0538(8) 0.041(6) Uani 0.28(3) 1 d PU B 1
H42A H 0.3039 0.5813 -0.0723 0.049 Uiso 0.28(3) 1 calc PR B 1
C24' C 0.1304(9) 0.9903(13) 0.0403(2) 0.054(4) Uani 0.558(14) 1 d P A 2
H24C H 0.1906 0.9731 0.0228 0.064 Uiso 0.558(14) 1 d PR A 2
C23' C 0.1578(9) 0.9981(13) 0.0806(2) 0.051(4) Uani 0.558(14) 1 d P A 2
H23B H 0.2349 0.9862 0.0919 0.061 Uiso 0.558(14) 1 d PR A 2
C41' C 0.266(2) 0.6270(9) -0.0158(3) 0.066(5) Uani 0.72(3) 1 d P B 2
H41B H 0.2260 0.5535 -0.0067 0.079 Uiso 0.72(3) 1 d PR B 2
C42' C 0.2623(18) 0.6566(11) -0.0562(3) 0.053(4) Uani 0.72(3) 1 d P B 2
H42B H 0.2218 0.6028 -0.0759 0.064 Uiso 0.72(3) 1 d PR B 2
C46 C 0.5108(4) 0.5170(4) 0.24931(11) 0.0357(10) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N5 2.004(3) . ?
Co1 N5 2.004(3) 2 ?
Co1 O1 2.198(3) 2 ?
Co1 O1 2.198(3) . ?
Co1 O2 2.243(3) 2 ?
Co1 O2 2.243(3) . ?
Co2 O9 2.083(3) 2_554 ?
Co2 O9 2.083(3) . ?
Co2 N3 2.107(3) 2_554 ?
Co2 N3 2.107(3) . ?
Co2 O10 2.240(3) 2_554 ?
Co2 O10 2.240(3) . ?
Co3 O5 2.072(3) . ?
Co3 O5 2.072(3) 2 ?
Co3 N1 2.077(3) . ?
Co3 N1 2.077(3) 2 ?
Co3 O1 2.168(3) 2 ?
Co3 O1 2.168(3) . ?
N1 C1 1.316(5) . ?
N1 C2 1.372(5) . ?
N2 C1 1.348(5) . ?
N2 C3 1.371(5) . ?
N2 C4 1.432(5) . ?
N3 C16 1.309(5) . ?
N3 C17 1.356(6) . ?
N4 C16 1.342(5) . ?
N4 C18 1.354(5) . ?
N4 C13 1.430(5) . ?
N5 C19 1.301(5) . ?
N5 C20 1.350(6) . ?
N6 C19 1.332(5) . ?
N6 C21 1.354(6) . ?
N6 C22 1.430(5) . ?
O1 C28 1.275(5) . ?
O2 C28 1.240(5) . ?
O3 C45 1.252(5) . ?
O4 C45 1.239(5) . ?
O5 C46 1.268(5) . ?
O6 C46 1.240(5) . ?
O7 H7B 0.8339 . ?
O7 H7A 0.8548 . ?
O8 C34 1.389(5) . ?
O8 C35 1.403(5) . ?
O9 H9A 0.9600 . ?
O9 H9B 0.9600 . ?
O10 H10B 0.9600 . ?
O10 H10A 0.9600 . ?
C1 H1A 0.9300 . ?
C2 C3 1.345(6) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C9 1.368(6) . ?
C4 C5 1.380(6) . ?
C5 C6 1.387(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.385(6) . ?
C6 H6A 0.9300 . ?
C7 C8 1.383(6) . ?
C7 C10 1.489(5) . ?
C8 C9 1.394(6) . ?
C8 H8A 0.9300 . ?
C9 H9C 0.9300 . ?
C10 C15 1.366(7) . ?
C10 C11 1.371(6) . ?
C11 C12 1.379(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.359(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.350(6) . ?
C14 C15 1.396(6) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.343(6) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C21 1.344(6) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C27 1.343(6) . ?
C22 C23' 1.386(10) . ?
C22 C23 1.482(13) . ?
C25 C26 1.350(6) . ?
C25 C24 1.435(13) . ?
C25 C24' 1.457(10) . ?
C25 C25 1.472(8) 3_575 ?
C26 C27 1.380(6) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C29 1.499(5) . ?
C29 C30 1.398(5) . ?
C29 C34 1.398(5) . ?
C30 C31 1.378(6) . ?
C30 C46 1.515(5) . ?
C31 C32 1.381(6) . ?
C31 H31A 0.9601 . ?
C32 C33 1.378(6) . ?
C32 H32A 0.9300 . ?
C33 C34 1.369(6) . ?
C33 H33A 0.9300 . ?
C35 C36 1.342(7) . ?
C35 C40 1.376(7) . ?
C36 C37 1.433(6) . ?
C36 H36A 0.9300 . ?
C37 C41 1.34(3) . ?
C37 C38 1.387(6) . ?
C37 C41' 1.477(15) . ?
C38 C39 1.397(7) . ?
C38 C44 1.420(5) . ?
C39 C40 1.364(6) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C43 C44 1.344(6) . ?
C43 C42 1.36(3) . ?
C43 C42' 1.439(12) . ?
C43 C45 1.526(5) . ?
C44 H44A 0.9300 . ?
C24 C23 1.393(15) . ?
C24 H24A 0.9300 . ?
C23 H23A 0.9300 . ?
C41 C42 1.37(4) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C24' C23' 1.352(11) . ?
C24' H24C 0.9600 . ?
C23' H23B 0.9600 . ?
C41' C42' 1.371(13) . ?
C41' H41B 0.9600 . ?
C42' H42B 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Co1 N5 109.7(2) . 2 ?
N5 Co1 O1 143.57(13) . 2 ?
N5 Co1 O1 95.26(12) 2 2 ?
N5 Co1 O1 95.25(12) . . ?
N5 Co1 O1 143.58(13) 2 . ?
O1 Co1 O1 77.76(14) 2 . ?
N5 Co1 O2 92.25(13) . 2 ?
N5 Co1 O2 94.57(13) 2 2 ?
O1 Co1 O2 58.75(11) 2 2 ?
O1 Co1 O2 110.97(11) . 2 ?
N5 Co1 O2 94.57(13) . . ?
N5 Co1 O2 92.26(13) 2 . ?
O1 Co1 O2 110.97(11) 2 . ?
O1 Co1 O2 58.75(11) . . ?
O2 Co1 O2 168.14(16) 2 . ?
O9 Co2 O9 83.50(16) 2_554 . ?
O9 Co2 N3 92.39(12) 2_554 2_554 ?
O9 Co2 N3 175.84(13) . 2_554 ?
O9 Co2 N3 175.84(13) 2_554 . ?
O9 Co2 N3 92.39(12) . . ?
N3 Co2 N3 91.73(19) 2_554 . ?
O9 Co2 O10 86.33(12) 2_554 2_554 ?
O9 Co2 O10 91.44(12) . 2_554 ?
N3 Co2 O10 87.63(12) 2_554 2_554 ?
N3 Co2 O10 94.45(12) . 2_554 ?
O9 Co2 O10 91.44(12) 2_554 . ?
O9 Co2 O10 86.33(12) . . ?
N3 Co2 O10 94.45(12) 2_554 . ?
N3 Co2 O10 87.63(12) . . ?
O10 Co2 O10 177.02(17) 2_554 . ?
O5 Co3 O5 166.04(17) . 2 ?
O5 Co3 N1 95.40(13) . . ?
O5 Co3 N1 93.77(12) 2 . ?
O5 Co3 N1 93.77(12) . 2 ?
O5 Co3 N1 95.40(13) 2 2 ?
N1 Co3 N1 97.81(18) . 2 ?
O5 Co3 O1 85.00(11) . 2 ?
O5 Co3 O1 84.25(11) 2 2 ?
N1 Co3 O1 170.55(13) . 2 ?
N1 Co3 O1 91.57(12) 2 2 ?
O5 Co3 O1 84.25(11) . . ?
O5 Co3 O1 84.99(11) 2 . ?
N1 Co3 O1 91.57(12) . . ?
N1 Co3 O1 170.55(13) 2 . ?
O1 Co3 O1 79.06(16) 2 . ?
C1 N1 C2 105.6(3) . . ?
C1 N1 Co3 124.5(3) . . ?
C2 N1 Co3 127.7(3) . . ?
C1 N2 C3 107.2(3) . . ?
C1 N2 C4 126.9(4) . . ?
C3 N2 C4 125.9(4) . . ?
C16 N3 C17 104.4(4) . . ?
C16 N3 Co2 124.7(3) . . ?
C17 N3 Co2 130.7(3) . . ?
C16 N4 C18 105.8(3) . . ?
C16 N4 C13 125.8(4) . . ?
C18 N4 C13 128.4(4) . . ?
C19 N5 C20 105.2(4) . . ?
C19 N5 Co1 124.5(3) . . ?
C20 N5 Co1 130.0(3) . . ?
C19 N6 C21 106.4(4) . . ?
C19 N6 C22 125.7(4) . . ?
C21 N6 C22 127.8(4) . . ?
C28 O1 Co3 116.3(2) . . ?
C28 O1 Co1 90.4(2) . . ?
Co3 O1 Co1 101.59(11) . . ?
C28 O2 Co1 89.2(3) . . ?
C46 O5 Co3 131.4(3) . . ?
H7B O7 H7A 102.9 . . ?
C34 O8 C35 119.4(3) . . ?
Co2 O9 H9A 109.2 . . ?
Co2 O9 H9B 109.3 . . ?
H9A O9 H9B 109.5 . . ?
Co2 O10 H10B 109.3 . . ?
Co2 O10 H10A 109.3 . . ?
H10B O10 H10A 109.5 . . ?
N1 C1 N2 111.1(4) . . ?
N1 C1 H1A 124.5 . . ?
N2 C1 H1A 124.5 . . ?
C3 C2 N1 110.2(4) . . ?
C3 C2 H2A 124.9 . . ?
N1 C2 H2A 124.9 . . ?
C2 C3 N2 106.0(4) . . ?
C2 C3 H3A 127.0 . . ?
N2 C3 H3A 127.0 . . ?
C9 C4 C5 120.4(4) . . ?
C9 C4 N2 121.0(4) . . ?
C5 C4 N2 118.6(4) . . ?
C4 C5 C6 119.2(4) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
C7 C6 C5 121.9(4) . . ?
C7 C6 H6A 119.0 . . ?
C5 C6 H6A 119.0 . . ?
C8 C7 C6 117.3(4) . . ?
C8 C7 C10 122.4(4) . . ?
C6 C7 C10 120.3(4) . . ?
C7 C8 C9 121.5(4) . . ?
C7 C8 H8A 119.3 . . ?
C9 C8 H8A 119.3 . . ?
C4 C9 C8 119.6(4) . . ?
C4 C9 H9C 120.2 . . ?
C8 C9 H9C 120.2 . . ?
C15 C10 C11 116.7(4) . . ?
C15 C10 C7 123.7(4) . . ?
C11 C10 C7 119.6(4) . . ?
C10 C11 C12 122.0(5) . . ?
C10 C11 H11A 119.0 . . ?
C12 C11 H11A 119.0 . . ?
C13 C12 C11 120.4(5) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C14 C13 C12 118.9(4) . . ?
C14 C13 N4 121.6(4) . . ?
C12 C13 N4 119.4(4) . . ?
C13 C14 C15 120.5(5) . . ?
C13 C14 H14A 119.8 . . ?
C15 C14 H14A 119.8 . . ?
C10 C15 C14 121.5(5) . . ?
C10 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
N3 C16 N4 112.6(4) . . ?
N3 C16 H16A 123.7 . . ?
N4 C16 H16A 123.7 . . ?
C18 C17 N3 110.4(4) . . ?
C18 C17 H17A 124.8 . . ?
N3 C17 H17A 124.8 . . ?
C17 C18 N4 106.7(4) . . ?
C17 C18 H18A 126.6 . . ?
N4 C18 H18A 126.6 . . ?
N5 C19 N6 112.1(4) . . ?
N5 C19 H19A 123.9 . . ?
N6 C19 H19A 123.9 . . ?
C21 C20 N5 110.0(4) . . ?
C21 C20 H20A 125.0 . . ?
N5 C20 H20A 125.0 . . ?
C20 C21 N6 106.2(4) . . ?
C20 C21 H21A 126.9 . . ?
N6 C21 H21A 126.9 . . ?
C27 C22 C23' 118.6(5) . . ?
C27 C22 N6 121.1(4) . . ?
C23' C22 N6 117.4(5) . . ?
C27 C22 C23 114.0(6) . . ?
C23' C22 C23 43.4(5) . . ?
N6 C22 C23 118.3(5) . . ?
C26 C25 C24 114.9(6) . . ?
C26 C25 C24' 111.4(5) . . ?
C24 C25 C24' 44.0(6) . . ?
C26 C25 C25 122.7(5) . 3_575 ?
C24 C25 C25 116.3(7) . 3_575 ?
C24' C25 C25 122.7(6) . 3_575 ?
C25 C26 C27 123.0(4) . . ?
C25 C26 H26A 118.5 . . ?
C27 C26 H26A 118.5 . . ?
C22 C27 C26 119.7(5) . . ?
C22 C27 H27A 120.1 . . ?
C26 C27 H27A 120.1 . . ?
O2 C28 O1 120.1(4) . . ?
O2 C28 C29 118.7(4) . . ?
O1 C28 C29 121.2(4) . . ?
C30 C29 C34 118.9(4) . . ?
C30 C29 C28 123.6(3) . . ?
C34 C29 C28 117.3(3) . . ?
C31 C30 C29 119.2(4) . . ?
C31 C30 C46 118.6(4) . . ?
C29 C30 C46 122.2(4) . . ?
C30 C31 C32 120.5(4) . . ?
C30 C31 H31A 119.6 . . ?
C32 C31 H31A 120.0 . . ?
C33 C32 C31 120.9(4) . . ?
C33 C32 H32A 119.5 . . ?
C31 C32 H32A 119.5 . . ?
C34 C33 C32 118.9(4) . . ?
C34 C33 H33A 120.6 . . ?
C32 C33 H33A 120.6 . . ?
C33 C34 O8 124.5(4) . . ?
C33 C34 C29 121.3(4) . . ?
O8 C34 C29 114.2(4) . . ?
C36 C35 C40 121.4(4) . . ?
C36 C35 O8 121.6(5) . . ?
C40 C35 O8 116.6(5) . . ?
C35 C36 C37 120.4(5) . . ?
C35 C36 H36A 119.8 . . ?
C37 C36 H36A 119.8 . . ?
C41 C37 C38 114.7(12) . . ?
C41 C37 C36 121.5(12) . . ?
C38 C37 C36 118.5(5) . . ?
C41 C37 C41' 31.1(9) . . ?
C38 C37 C41' 118.3(5) . . ?
C36 C37 C41' 122.5(6) . . ?
C37 C38 C39 118.3(4) . . ?
C37 C38 C44 118.0(4) . . ?
C39 C38 C44 123.7(4) . . ?
C40 C39 C38 122.4(5) . . ?
C40 C39 H39A 118.8 . . ?
C38 C39 H39A 118.8 . . ?
C39 C40 C35 118.9(5) . . ?
C39 C40 H40A 120.6 . . ?
C35 C40 H40A 120.6 . . ?
C44 C43 C42 111.2(13) . . ?
C44 C43 C42' 119.0(5) . . ?
C42 C43 C42' 26.8(9) . . ?
C44 C43 C45 120.8(4) . . ?
C42 C43 C45 125.4(12) . . ?
C42' C43 C45 119.4(6) . . ?
C43 C44 C38 123.6(4) . . ?
C43 C44 H44A 118.2 . . ?
C38 C44 H44A 118.2 . . ?
O4 C45 O3 125.8(4) . . ?
O4 C45 C43 118.2(4) . . ?
O3 C45 C43 115.9(4) . . ?
C23 C24 C25 117.0(10) . . ?
C23 C24 H24A 121.5 . . ?
C25 C24 H24A 121.5 . . ?
C24 C23 C22 119.8(9) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C37 C41 C42 119(2) . . ?
C37 C41 H41A 120.7 . . ?
C42 C41 H41A 120.7 . . ?
C37 C41 H41B 100.3 . . ?
C42 C41 H41B 103.3 . . ?
H41A C41 H41B 66.4 . . ?
C43 C42 C41 126(2) . . ?
C43 C42 H42A 117.1 . . ?
C41 C42 H42A 117.1 . . ?
C43 C42 H42B 100.0 . . ?
C41 C42 H42B 117.5 . . ?
H42A C42 H42B 45.8 . . ?
C23' C24' C25 123.4(8) . . ?
C23' C24' H24C 118.3 . . ?
C25 C24' H24C 118.3 . . ?
C24' C23' C22 116.9(8) . . ?
C24' C23' H23B 121.7 . . ?
C22 C23' H23B 121.4 . . ?
C42' C41' C37 120.2(9) . . ?
C42' C41' H41B 120.2 . . ?
C37 C41' H41B 119.6 . . ?
C41' C42' C43 119.2(9) . . ?
C41' C42' H42B 120.7 . . ?
C43 C42' H42B 120.0 . . ?
O6 C46 O5 124.0(4) . . ?
O6 C46 C30 118.3(4) . . ?
O5 C46 C30 117.7(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
O5 Co3 N1 C1 -123.4(3) . . . . ?
O5 Co3 N1 C1 46.1(4) 2 . . . ?
N1 Co3 N1 C1 142.1(4) 2 . . . ?
O1 Co3 N1 C1 -31.4(10) 2 . . . ?
O1 Co3 N1 C1 -39.0(3) . . . . ?
O5 Co3 N1 C2 37.5(4) . . . . ?
O5 Co3 N1 C2 -153.1(4) 2 . . . ?
N1 Co3 N1 C2 -57.1(3) 2 . . . ?
O1 Co3 N1 C2 129.4(7) 2 . . . ?
O1 Co3 N1 C2 121.8(4) . . . . ?
O9 Co2 N3 C16 40(2) 2_554 . . . ?
O9 Co2 N3 C16 48.8(4) . . . . ?
N3 Co2 N3 C16 -131.8(4) 2_554 . . . ?
O10 Co2 N3 C16 140.4(4) 2_554 . . . ?
O10 Co2 N3 C16 -37.4(4) . . . . ?
O9 Co2 N3 C17 -145.0(17) 2_554 . . . ?
O9 Co2 N3 C17 -136.1(5) . . . . ?
N3 Co2 N3 C17 43.3(4) 2_554 . . . ?
O10 Co2 N3 C17 -44.4(5) 2_554 . . . ?
O10 Co2 N3 C17 137.7(5) . . . . ?
N5 Co1 N5 C19 138.7(5) 2 . . . ?
O1 Co1 N5 C19 -90.8(4) 2 . . . ?
O1 Co1 N5 C19 -14.3(4) . . . . ?
O2 Co1 N5 C19 -125.6(4) 2 . . . ?
O2 Co1 N5 C19 44.7(4) . . . . ?
N5 Co1 N5 C20 -48.6(4) 2 . . . ?
O1 Co1 N5 C20 81.9(5) 2 . . . ?
O1 Co1 N5 C20 158.4(4) . . . . ?
O2 Co1 N5 C20 47.1(5) 2 . . . ?
O2 Co1 N5 C20 -142.6(4) . . . . ?
O5 Co3 O1 C28 10.2(3) . . . . ?
O5 Co3 O1 C28 -178.7(3) 2 . . . ?
N1 Co3 O1 C28 -85.0(3) . . . . ?
N1 Co3 O1 C28 88.5(8) 2 . . . ?
O1 Co3 O1 C28 96.2(3) 2 . . . ?
O5 Co3 O1 Co1 -86.00(12) . . . . ?
O5 Co3 O1 Co1 85.09(12) 2 . . . ?
N1 Co3 O1 Co1 178.74(14) . . . . ?
N1 Co3 O1 Co1 -7.7(8) 2 . . . ?
O1 Co3 O1 Co1 0.0 2 . . . ?
N5 Co1 O1 C28 99.2(2) . . . . ?
N5 Co1 O1 C28 -34.8(3) 2 . . . ?
O1 Co1 O1 C28 -117.0(2) 2 . . . ?
O2 Co1 O1 C28 -166.4(2) 2 . . . ?
O2 Co1 O1 C28 7.0(2) . . . . ?
N5 Co1 O1 Co3 -143.79(14) . . . . ?
N5 Co1 O1 Co3 82.2(2) 2 . . . ?
O1 Co1 O1 Co3 0.0 2 . . . ?
O2 Co1 O1 Co3 -49.34(13) 2 . . . ?
O2 Co1 O1 Co3 124.05(15) . . . . ?
N5 Co1 O2 C28 -100.6(2) . . . . ?
N5 Co1 O2 C28 149.4(2) 2 . . . ?
O1 Co1 O2 C28 52.9(2) 2 . . . ?
O1 Co1 O2 C28 -7.2(2) . . . . ?
O2 Co1 O2 C28 24.3(2) 2 . . . ?
O5 Co3 O5 C46 -125.4(4) 2 . . . ?
N1 Co3 O5 C46 5.4(4) . . . . ?
N1 Co3 O5 C46 103.6(4) 2 . . . ?
O1 Co3 O5 C46 -165.2(4) 2 . . . ?
O1 Co3 O5 C46 -85.7(4) . . . . ?
C2 N1 C1 N2 -0.5(5) . . . . ?
Co3 N1 C1 N2 163.9(3) . . . . ?
C3 N2 C1 N1 0.3(5) . . . . ?
C4 N2 C1 N1 -177.3(4) . . . . ?
C1 N1 C2 C3 0.5(6) . . . . ?
Co3 N1 C2 C3 -163.2(3) . . . . ?
N1 C2 C3 N2 -0.3(6) . . . . ?
C1 N2 C3 C2 0.0(6) . . . . ?
C4 N2 C3 C2 177.7(4) . . . . ?
C1 N2 C4 C9 -36.8(7) . . . . ?
C3 N2 C4 C9 146.0(5) . . . . ?
C1 N2 C4 C5 144.3(5) . . . . ?
C3 N2 C4 C5 -32.9(7) . . . . ?
C9 C4 C5 C6 -2.1(8) . . . . ?
N2 C4 C5 C6 176.8(4) . . . . ?
C4 C5 C6 C7 -0.8(8) . . . . ?
C5 C6 C7 C8 3.2(8) . . . . ?
C5 C6 C7 C10 -175.0(5) . . . . ?
C6 C7 C8 C9 -2.9(7) . . . . ?
C10 C7 C8 C9 175.2(4) . . . . ?
C5 C4 C9 C8 2.4(7) . . . . ?
N2 C4 C9 C8 -176.5(4) . . . . ?
C7 C8 C9 C4 0.1(8) . . . . ?
C8 C7 C10 C15 30.6(8) . . . . ?
C6 C7 C10 C15 -151.3(6) . . . . ?
C8 C7 C10 C11 -150.1(5) . . . . ?
C6 C7 C10 C11 28.0(7) . . . . ?
C15 C10 C11 C12 -1.3(9) . . . . ?
C7 C10 C11 C12 179.4(5) . . . . ?
C10 C11 C12 C13 -0.9(9) . . . . ?
C11 C12 C13 C14 3.5(9) . . . . ?
C11 C12 C13 N4 179.6(5) . . . . ?
C16 N4 C13 C14 -163.0(5) . . . . ?
C18 N4 C13 C14 20.4(8) . . . . ?
C16 N4 C13 C12 21.0(7) . . . . ?
C18 N4 C13 C12 -155.6(6) . . . . ?
C12 C13 C14 C15 -3.8(9) . . . . ?
N4 C13 C14 C15 -179.8(5) . . . . ?
C11 C10 C15 C14 0.9(9) . . . . ?
C7 C10 C15 C14 -179.8(5) . . . . ?
C13 C14 C15 C10 1.7(10) . . . . ?
C17 N3 C16 N4 0.3(6) . . . . ?
Co2 N3 C16 N4 176.5(3) . . . . ?
C18 N4 C16 N3 0.3(6) . . . . ?
C13 N4 C16 N3 -176.9(4) . . . . ?
C16 N3 C17 C18 -0.7(7) . . . . ?
Co2 N3 C17 C18 -176.6(4) . . . . ?
N3 C17 C18 N4 1.0(7) . . . . ?
C16 N4 C18 C17 -0.8(7) . . . . ?
C13 N4 C18 C17 176.3(5) . . . . ?
C20 N5 C19 N6 -0.5(6) . . . . ?
Co1 N5 C19 N6 173.7(3) . . . . ?
C21 N6 C19 N5 1.1(7) . . . . ?
C22 N6 C19 N5 -176.1(5) . . . . ?
C19 N5 C20 C21 -0.3(7) . . . . ?
Co1 N5 C20 C21 -174.1(4) . . . . ?
N5 C20 C21 N6 1.0(7) . . . . ?
C19 N6 C21 C20 -1.3(7) . . . . ?
C22 N6 C21 C20 175.9(5) . . . . ?
C19 N6 C22 C27 157.5(6) . . . . ?
C21 N6 C22 C27 -19.2(9) . . . . ?
C19 N6 C22 C23' -42.0(10) . . . . ?
C21 N6 C22 C23' 141.4(8) . . . . ?
C19 N6 C22 C23 7.4(10) . . . . ?
C21 N6 C22 C23 -169.2(8) . . . . ?
C24 C25 C26 C27 28.0(11) . . . . ?
C24' C25 C26 C27 -20.0(10) . . . . ?
C25 C25 C26 C27 179.6(7) 3_575 . . . ?
C23' C22 C27 C26 22.1(11) . . . . ?
N6 C22 C27 C26 -177.6(5) . . . . ?
C23 C22 C27 C26 -26.4(10) . . . . ?
C25 C26 C27 C22 0.0(9) . . . . ?
Co1 O2 C28 O1 12.4(3) . . . . ?
Co1 O2 C28 C29 -169.4(3) . . . . ?
Co3 O1 C28 O2 -115.8(3) . . . . ?
Co1 O1 C28 O2 -12.6(3) . . . . ?
Co3 O1 C28 C29 66.0(4) . . . . ?
Co1 O1 C28 C29 169.1(3) . . . . ?
O2 C28 C29 C30 91.6(5) . . . . ?
O1 C28 C29 C30 -90.2(5) . . . . ?
O2 C28 C29 C34 -83.7(5) . . . . ?
O1 C28 C29 C34 94.6(5) . . . . ?
C34 C29 C30 C31 6.2(6) . . . . ?
C28 C29 C30 C31 -169.0(4) . . . . ?
C34 C29 C30 C46 -171.5(4) . . . . ?
C28 C29 C30 C46 13.3(6) . . . . ?
C29 C30 C31 C32 -2.9(7) . . . . ?
C46 C30 C31 C32 174.8(5) . . . . ?
C30 C31 C32 C33 -1.6(8) . . . . ?
C31 C32 C33 C34 2.8(9) . . . . ?
C32 C33 C34 O8 178.6(5) . . . . ?
C32 C33 C34 C29 0.6(8) . . . . ?
C35 O8 C34 C33 4.7(8) . . . . ?
C35 O8 C34 C29 -177.1(5) . . . . ?
C30 C29 C34 C33 -5.1(7) . . . . ?
C28 C29 C34 C33 170.4(5) . . . . ?
C30 C29 C34 O8 176.7(4) . . . . ?
C28 C29 C34 O8 -7.8(6) . . . . ?
C34 O8 C35 C36 75.6(7) . . . . ?
C34 O8 C35 C40 -112.3(5) . . . . ?
C40 C35 C36 C37 3.7(9) . . . . ?
O8 C35 C36 C37 175.4(5) . . . . ?
C35 C36 C37 C41 153.2(18) . . . . ?
C35 C36 C37 C38 0.2(9) . . . . ?
C35 C36 C37 C41' -170.0(11) . . . . ?
C41 C37 C38 C39 -158.8(17) . . . . ?
C36 C37 C38 C39 -4.0(8) . . . . ?
C41' C37 C38 C39 166.5(11) . . . . ?
C41 C37 C38 C44 22.8(17) . . . . ?
C36 C37 C38 C44 177.5(5) . . . . ?
C41' C37 C38 C44 -11.9(12) . . . . ?
C37 C38 C39 C40 4.3(9) . . . . ?
C44 C38 C39 C40 -177.3(5) . . . . ?
C38 C39 C40 C35 -0.6(9) . . . . ?
C36 C35 C40 C39 -3.5(9) . . . . ?
O8 C35 C40 C39 -175.6(5) . . . . ?
C42 C43 C44 C38 -19.5(16) . . . . ?
C42' C43 C44 C38 9.0(12) . . . . ?
C45 C43 C44 C38 178.2(4) . . . . ?
C37 C38 C44 C43 2.2(7) . . . . ?
C39 C38 C44 C43 -176.1(5) . . . . ?
C44 C43 C45 O4 30.1(6) . . . . ?
C42 C43 C45 O4 -129.7(18) . . . . ?
C42' C43 C45 O4 -160.8(10) . . . . ?
C44 C43 C45 O3 -148.8(4) . . . . ?
C42 C43 C45 O3 51.4(18) . . . . ?
C42' C43 C45 O3 20.3(11) . . . . ?
C26 C25 C24 C23 -27.1(15) . . . . ?
C24' C25 C24 C23 68.5(12) . . . . ?
C25 C25 C24 C23 179.4(10) 3_575 . . . ?
C25 C24 C23 C22 1.3(18) . . . . ?
C27 C22 C23 C24 25.5(15) . . . . ?
C23' C22 C23 C24 -81.4(13) . . . . ?
N6 C22 C23 C24 177.6(10) . . . . ?
C38 C37 C41 C42 -29(2) . . . . ?
C36 C37 C41 C42 177.1(14) . . . . ?
C41' C37 C41 C42 75(3) . . . . ?
C44 C43 C42 C41 13(3) . . . . ?
C42' C43 C42 C41 -99(4) . . . . ?
C45 C43 C42 C41 174.7(15) . . . . ?
C37 C41 C42 C43 11(3) . . . . ?
C26 C25 C24' C23' 20.5(14) . . . . ?
C24 C25 C24' C23' -83.7(13) . . . . ?
C25 C25 C24' C23' -179.1(10) 3_575 . . . ?
C25 C24' C23' C22 -0.8(17) . . . . ?
C27 C22 C23' C24' -21.0(14) . . . . ?
N6 C22 C23' C24' 177.9(8) . . . . ?
C23 C22 C23' C24' 74.6(12) . . . . ?
C41 C37 C41' C42' -81(3) . . . . ?
C38 C37 C41' C42' 10.9(16) . . . . ?
C36 C37 C41' C42' -179.0(8) . . . . ?
C37 C41' C42' C43 0.2(15) . . . . ?
C44 C43 C42' C41' -9.9(14) . . . . ?
C42 C43 C42' C41' 70(3) . . . . ?
C45 C43 C42' C41' -179.3(8) . . . . ?
Co3 O5 C46 O6 -118.6(4) . . . . ?
Co3 O5 C46 C30 61.0(5) . . . . ?
C31 C30 C46 O6 8.6(6) . . . . ?
C29 C30 C46 O6 -173.8(4) . . . . ?
C31 C30 C46 O5 -171.0(4) . . . . ?
C29 C30 C46 O5 6.6(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.070
####################################################################### 
# 
# 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_mo_20141218a19_0m
_database_code_depnum_ccdc_archive 'CCDC 1406717'
_audit_update_record             
;
2015-06-13 deposited with the CCDC.
2016-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H26 Co N4 O9'
_chemical_formula_weight         729.55

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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

_cell_length_a                   16.136(2)
_cell_length_b                   9.3687(13)
_cell_length_c                   21.052(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.838(2)
_cell_angle_gamma                90.00
_cell_volume                     3171.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6420
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.54

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1500
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8628
_exptl_absorpt_correction_T_max  0.8932
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            16215
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_sigmaI/netI    0.0811
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5470
_reflns_number_gt                4010
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0867P)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         5470
_refine_ls_number_parameters     461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1564
_refine_ls_wR_factor_gt          0.1425
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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
C1 C -0.0957(3) 0.5519(5) 0.93408(19) 0.0487(10) Uani 1 1 d . . .
C2 C -0.0093(3) 0.5975(4) 0.92565(19) 0.0460(10) Uani 1 1 d . . .
C3 C 0.0281(2) 0.7069(5) 0.9607(2) 0.0490(10) Uani 1 1 d . . .
H3 H -0.0008 0.7522 0.9913 0.059 Uiso 1 1 calc R . .
C4 C 0.1099(2) 0.7520(4) 0.95111(18) 0.0433(9) Uani 1 1 d . . .
C5 C 0.1527(2) 0.6842(4) 0.90432(19) 0.0432(9) Uani 1 1 d . . .
C6 C 0.1127(3) 0.5693(4) 0.8694(2) 0.0522(11) Uani 1 1 d . . .
H6 H 0.1404 0.5220 0.8387 0.063 Uiso 1 1 calc R . .
C7 C 0.0344(3) 0.5282(5) 0.8805(2) 0.0534(11) Uani 1 1 d . . .
H7 H 0.0097 0.4523 0.8576 0.064 Uiso 1 1 calc R . .
C8 C 0.1494(3) 0.8625(5) 0.9867(2) 0.0526(11) Uani 1 1 d . . .
H8 H 0.1216 0.9081 1.0179 0.063 Uiso 1 1 calc R . .
C9 C 0.2282(3) 0.9045(4) 0.9764(2) 0.0501(10) Uani 1 1 d . . .
H9 H 0.2540 0.9771 1.0009 0.060 Uiso 1 1 calc R . .
C10 C 0.2701(2) 0.8378(4) 0.92893(19) 0.0408(9) Uani 1 1 d . . .
C11 C 0.2348(2) 0.7287(4) 0.8939(2) 0.0460(10) Uani 1 1 d . . .
H11 H 0.2640 0.6835 0.8634 0.055 Uiso 1 1 calc R . .
C12 C 0.3938(2) 0.8423(4) 0.87413(18) 0.0387(9) Uani 1 1 d . . .
C13 C 0.3734(3) 0.8883(4) 0.8123(2) 0.0503(11) Uani 1 1 d . . .
H13 H 0.3259 0.9430 0.8026 0.060 Uiso 1 1 calc R . .
C14 C 0.4238(3) 0.8523(5) 0.7658(2) 0.0521(11) Uani 1 1 d . . .
H14 H 0.4098 0.8810 0.7239 0.063 Uiso 1 1 calc R . .
C15 C 0.4951(3) 0.7741(4) 0.78027(18) 0.0437(9) Uani 1 1 d . . .
H15 H 0.5296 0.7526 0.7484 0.052 Uiso 1 1 calc R . .
C16 C 0.5158(2) 0.7269(4) 0.84209(17) 0.0335(8) Uani 1 1 d . . .
C17 C 0.4636(2) 0.7597(3) 0.88959(17) 0.0325(8) Uani 1 1 d . . .
C18 C 0.5941(2) 0.6422(4) 0.85784(18) 0.0371(9) Uani 1 1 d . . .
C19 C 0.1622(2) 0.1852(4) 0.87197(19) 0.0450(10) Uani 1 1 d . . .
H19 H 0.1744 0.2298 0.9111 0.054 Uiso 1 1 calc R . .
C20 C 0.0898(2) 0.1063(5) 0.8601(2) 0.0505(11) Uani 1 1 d . . .
H20 H 0.0529 0.0970 0.8915 0.061 Uiso 1 1 calc R . .
C21 C 0.0727(2) 0.0421(4) 0.8020(2) 0.0411(9) Uani 1 1 d . . .
C22 C 0.1265(2) 0.0512(4) 0.75527(19) 0.0392(9) Uani 1 1 d . . .
H22 H 0.1146 0.0050 0.7165 0.047 Uiso 1 1 calc R . .
C23 C 0.1986(2) 0.1297(4) 0.76633(18) 0.0364(8) Uani 1 1 d . . .
H23 H 0.2354 0.1381 0.7348 0.044 Uiso 1 1 calc R . .
C24 C 0.2156(2) 0.1959(4) 0.82472(18) 0.0349(8) Uani 1 1 d . . .
C25 C 0.3086(2) 0.3938(4) 0.79654(18) 0.0401(9) Uani 1 1 d . . .
H25 H 0.2770 0.4272 0.7606 0.048 Uiso 1 1 calc R . .
C26 C 0.3816(2) 0.4458(4) 0.82100(17) 0.0389(9) Uani 1 1 d . . .
H26 H 0.4093 0.5229 0.8048 0.047 Uiso 1 1 calc R . .
C27 C 0.3520(2) 0.2695(4) 0.88019(18) 0.0371(9) Uani 1 1 d . . .
H27 H 0.3545 0.2008 0.9121 0.044 Uiso 1 1 calc R . .
C28 C -0.1004(2) 0.1414(4) 0.8004(2) 0.0527(11) Uani 1 1 d . . .
H28 H -0.0682 0.2086 0.7812 0.063 Uiso 1 1 calc R . .
C29 C -0.0719(2) 0.0042(4) 0.8108(2) 0.0425(9) Uani 1 1 d . . .
C30 C -0.1176(2) -0.0943(4) 0.84081(19) 0.0419(9) Uani 1 1 d . . .
H30 H -0.0971 -0.1860 0.8482 0.050 Uiso 1 1 calc R . .
C31 C 0.8220(2) 0.1775(4) 0.8193(2) 0.0473(10) Uani 1 1 d . . .
H31 H 0.8011 0.2689 0.8113 0.057 Uiso 1 1 calc R . .
C32 C 0.7766(2) 0.0810(4) 0.84909(17) 0.0343(8) Uani 1 1 d . . .
C33 C 0.8062(2) -0.0572(4) 0.85997(19) 0.0409(9) Uani 1 1 d . . .
H33 H 0.7746 -0.1237 0.8801 0.049 Uiso 1 1 calc R . .
C34 C 0.6312(2) 0.0233(4) 0.8704(3) 0.0603(13) Uani 1 1 d . . .
H34 H 0.6305 -0.0725 0.8588 0.072 Uiso 1 1 calc R . .
C35 C 0.5691(3) 0.0973(4) 0.8928(3) 0.0622(14) Uani 1 1 d . . .
H35 H 0.5174 0.0597 0.9002 0.075 Uiso 1 1 calc R . .
C36 C 0.6697(2) 0.2436(4) 0.88808(18) 0.0360(8) Uani 1 1 d . . .
H36 H 0.7021 0.3258 0.8907 0.043 Uiso 1 1 calc R . .
C37 C 0.5193(2) 0.2910(3) 1.04292(17) 0.0309(8) Uani 1 1 d . . .
Co1 Co 0.51586(3) 0.39665(5) 0.93238(2) 0.02926(18) Uani 1 1 d . . .
N1 N 0.28930(17) 0.2817(3) 0.83463(14) 0.0358(7) Uani 1 1 d . . .
N2 N 0.40957(17) 0.3669(3) 0.87414(14) 0.0346(7) Uani 1 1 d . . .
N3 N 0.69556(18) 0.1165(3) 0.86804(15) 0.0371(7) Uani 1 1 d . . .
N4 N 0.59245(17) 0.2366(3) 0.90348(15) 0.0363(7) Uani 1 1 d . . .
O1 O -0.13063(19) 0.6241(4) 0.97847(18) 0.0685(9) Uani 1 1 d . . .
H1 H -0.1792 0.5991 0.9792 0.103 Uiso 1 1 calc R . .
O2 O -0.1313(2) 0.4611(4) 0.90238(16) 0.0710(9) Uani 1 1 d . . .
O3 O 0.34875(15) 0.8888(3) 0.92384(14) 0.0451(7) Uani 1 1 d . . .
O4 O 0.59190(15) 0.5438(3) 0.89927(13) 0.0403(6) Uani 1 1 d . . .
O5 O 0.65588(18) 0.6747(3) 0.83170(16) 0.0632(9) Uani 1 1 d . . .
O6 O 0.47139(15) 0.2278(3) 1.00409(12) 0.0402(6) Uani 1 1 d . . .
O7 O 0.55706(15) 0.4051(2) 1.02771(11) 0.0349(6) Uani 1 1 d . . .
O8 O 0.00240(15) -0.0417(3) 0.78872(15) 0.0546(8) Uani 1 1 d . . .
O9 O 0.71719(19) 0.9431(4) 0.49877(16) 0.0718(9) Uani 1 1 d . . .
H9C H 0.7071 1.0121 0.5304 0.086 Uiso 1 1 d R . .
H9A H 0.6781 0.9337 0.4588 0.086 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 O2 1.198(5) . ?
C1 O1 1.318(5) . ?
C1 C2 1.482(6) . ?
C2 C3 1.372(6) . ?
C2 C7 1.391(6) . ?
C3 C4 1.416(6) . ?
C3 H3 0.9300 . ?
C4 C8 1.400(6) . ?
C4 C5 1.403(6) . ?
C5 C11 1.424(6) . ?
C5 C6 1.427(6) . ?
C6 C7 1.359(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.366(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.400(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.357(5) . ?
C10 O3 1.369(4) . ?
C11 H11 0.9300 . ?
C12 C17 1.382(5) . ?
C12 C13 1.383(6) . ?
C12 O3 1.394(5) . ?
C13 C14 1.368(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.376(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.388(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.395(5) . ?
C16 C18 1.504(5) . ?
C17 C37 1.501(5) 3_667 ?
C18 O5 1.217(4) . ?
C18 O4 1.272(4) . ?
C19 C24 1.373(5) . ?
C19 C20 1.388(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.369(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.369(5) . ?
C21 O8 1.389(4) . ?
C22 C23 1.379(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.383(5) . ?
C23 H23 0.9300 . ?
C24 N1 1.436(4) . ?
C25 C26 1.337(5) . ?
C25 N1 1.373(5) . ?
C25 H25 0.9300 . ?
C26 N2 1.384(5) . ?
C26 H26 0.9300 . ?
C27 N2 1.316(4) . ?
C27 N1 1.339(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.376(6) . ?
C28 C31 1.387(6) 1_455 ?
C28 H28 0.9300 . ?
C29 C30 1.370(5) . ?
C29 O8 1.389(4) . ?
C30 C33 1.370(5) 1_455 ?
C30 H30 0.9300 . ?
C31 C32 1.351(5) . ?
C31 C28 1.387(6) 1_655 ?
C31 H31 0.9300 . ?
C32 C33 1.392(5) . ?
C32 N3 1.438(5) . ?
C33 C30 1.370(5) 1_655 ?
C33 H33 0.9300 . ?
C34 C35 1.337(6) . ?
C34 N3 1.361(5) . ?
C34 H34 0.9300 . ?
C35 N4 1.372(5) . ?
C35 H35 0.9300 . ?
C36 N4 1.316(5) . ?
C36 N3 1.341(4) . ?
C36 H36 0.9300 . ?
C37 O6 1.229(4) . ?
C37 O7 1.285(4) . ?
C37 C17 1.501(5) 3_667 ?
Co1 O4 2.009(2) . ?
Co1 N2 2.041(3) . ?
Co1 O7 2.062(2) . ?
Co1 N4 2.067(3) . ?
Co1 O6 2.341(3) . ?
Co1 O7 2.389(2) 3_667 ?
O1 H1 0.8200 . ?
O7 Co1 2.389(2) 3_667 ?
O9 H9C 0.9524 . ?
O9 H9A 1.0115 . ?

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
O2 C1 O1 123.0(4) . . ?
O2 C1 C2 123.4(4) . . ?
O1 C1 C2 113.6(4) . . ?
C3 C2 C7 119.3(4) . . ?
C3 C2 C1 121.8(4) . . ?
C7 C2 C1 118.9(4) . . ?
C2 C3 C4 121.3(4) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C8 C4 C5 118.8(4) . . ?
C8 C4 C3 122.2(4) . . ?
C5 C4 C3 119.0(4) . . ?
C4 C5 C11 119.7(4) . . ?
C4 C5 C6 118.4(4) . . ?
C11 C5 C6 121.9(4) . . ?
C7 C6 C5 120.8(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C2 121.2(4) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
C9 C8 C4 121.1(4) . . ?
C9 C8 H8 119.4 . . ?
C4 C8 H8 119.4 . . ?
C8 C9 C10 119.8(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 O3 124.7(4) . . ?
C11 C10 C9 121.3(4) . . ?
O3 C10 C9 114.0(3) . . ?
C10 C11 C5 119.4(4) . . ?
C10 C11 H11 120.3 . . ?
C5 C11 H11 120.3 . . ?
C17 C12 C13 121.4(4) . . ?
C17 C12 O3 117.7(3) . . ?
C13 C12 O3 120.7(3) . . ?
C14 C13 C12 119.2(4) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 120.5(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 120.6(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C17 119.3(3) . . ?
C15 C16 C18 120.4(3) . . ?
C17 C16 C18 120.3(3) . . ?
C12 C17 C16 118.9(3) . . ?
C12 C17 C37 118.7(3) . 3_667 ?
C16 C17 C37 122.3(3) . 3_667 ?
O5 C18 O4 124.2(4) . . ?
O5 C18 C16 118.2(3) . . ?
O4 C18 C16 117.5(3) . . ?
C24 C19 C20 118.6(4) . . ?
C24 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C21 C20 C19 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 121.6(3) . . ?
C20 C21 O8 121.8(4) . . ?
C22 C21 O8 116.5(3) . . ?
C21 C22 C23 119.2(4) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C22 C23 C24 119.4(4) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C19 C24 C23 121.4(3) . . ?
C19 C24 N1 119.9(3) . . ?
C23 C24 N1 118.7(3) . . ?
C26 C25 N1 106.8(3) . . ?
C26 C25 H25 126.6 . . ?
N1 C25 H25 126.6 . . ?
C25 C26 N2 109.5(3) . . ?
C25 C26 H26 125.3 . . ?
N2 C26 H26 125.3 . . ?
N2 C27 N1 111.6(3) . . ?
N2 C27 H27 124.2 . . ?
N1 C27 H27 124.2 . . ?
C29 C28 C31 118.7(4) . 1_455 ?
C29 C28 H28 120.7 . . ?
C31 C28 H28 120.7 1_455 . ?
C30 C29 C28 121.1(4) . . ?
C30 C29 O8 117.4(3) . . ?
C28 C29 O8 121.5(4) . . ?
C33 C30 C29 119.8(3) 1_455 . ?
C33 C30 H30 120.1 1_455 . ?
C29 C30 H30 120.1 . . ?
C32 C31 C28 120.5(4) . 1_655 ?
C32 C31 H31 119.7 . . ?
C28 C31 H31 119.7 1_655 . ?
C31 C32 C33 120.4(3) . . ?
C31 C32 N3 121.0(3) . . ?
C33 C32 N3 118.5(3) . . ?
C30 C33 C32 119.5(4) 1_655 . ?
C30 C33 H33 120.3 1_655 . ?
C32 C33 H33 120.3 . . ?
C35 C34 N3 106.1(3) . . ?
C35 C34 H34 126.9 . . ?
N3 C34 H34 126.9 . . ?
C34 C35 N4 110.3(3) . . ?
C34 C35 H35 124.8 . . ?
N4 C35 H35 124.8 . . ?
N4 C36 N3 111.1(3) . . ?
N4 C36 H36 124.5 . . ?
N3 C36 H36 124.5 . . ?
O6 C37 O7 121.4(3) . . ?
O6 C37 C17 122.2(3) . 3_667 ?
O7 C37 C17 116.5(3) . 3_667 ?
O4 Co1 N2 113.08(11) . . ?
O4 Co1 O7 98.92(10) . . ?
N2 Co1 O7 140.84(11) . . ?
O4 Co1 N4 89.87(11) . . ?
N2 Co1 N4 102.54(12) . . ?
O7 Co1 N4 99.37(11) . . ?
O4 Co1 O6 156.48(10) . . ?
N2 Co1 O6 90.43(10) . . ?
O7 Co1 O6 59.30(9) . . ?
N4 Co1 O6 85.59(11) . . ?
O4 Co1 O7 85.52(9) . 3_667 ?
N2 Co1 O7 84.47(10) . 3_667 ?
O7 Co1 O7 75.86(10) . 3_667 ?
N4 Co1 O7 172.73(10) . 3_667 ?
O6 Co1 O7 96.41(9) . 3_667 ?
C27 N1 C25 106.8(3) . . ?
C27 N1 C24 128.5(3) . . ?
C25 N1 C24 124.7(3) . . ?
C27 N2 C26 105.3(3) . . ?
C27 N2 Co1 126.9(2) . . ?
C26 N2 Co1 127.8(2) . . ?
C36 N3 C34 107.4(3) . . ?
C36 N3 C32 127.4(3) . . ?
C34 N3 C32 125.2(3) . . ?
C36 N4 C35 105.1(3) . . ?
C36 N4 Co1 129.7(2) . . ?
C35 N4 Co1 125.1(3) . . ?
C1 O1 H1 109.5 . . ?
C10 O3 C12 119.7(3) . . ?
C18 O4 Co1 142.0(2) . . ?
C37 O6 Co1 83.9(2) . . ?
C37 O7 Co1 95.1(2) . . ?
C37 O7 Co1 107.5(2) . 3_667 ?
Co1 O7 Co1 104.14(10) . 3_667 ?
C21 O8 C29 118.1(3) . . ?
H9C O9 H9A 120.6 . . ?

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
O2 C1 C2 C3 176.7(4) . . . . ?
O1 C1 C2 C3 -1.2(6) . . . . ?
O2 C1 C2 C7 -2.7(6) . . . . ?
O1 C1 C2 C7 179.4(4) . . . . ?
C7 C2 C3 C4 1.0(6) . . . . ?
C1 C2 C3 C4 -178.3(4) . . . . ?
C2 C3 C4 C8 -179.4(4) . . . . ?
C2 C3 C4 C5 0.7(6) . . . . ?
C8 C4 C5 C11 -0.2(6) . . . . ?
C3 C4 C5 C11 179.7(4) . . . . ?
C8 C4 C5 C6 178.4(4) . . . . ?
C3 C4 C5 C6 -1.7(6) . . . . ?
C4 C5 C6 C7 1.0(6) . . . . ?
C11 C5 C6 C7 179.6(4) . . . . ?
C5 C6 C7 C2 0.7(7) . . . . ?
C3 C2 C7 C6 -1.8(6) . . . . ?
C1 C2 C7 C6 177.6(4) . . . . ?
C5 C4 C8 C9 0.1(6) . . . . ?
C3 C4 C8 C9 -179.8(4) . . . . ?
C4 C8 C9 C10 0.9(7) . . . . ?
C8 C9 C10 C11 -2.0(6) . . . . ?
C8 C9 C10 O3 -179.5(4) . . . . ?
O3 C10 C11 C5 179.1(3) . . . . ?
C9 C10 C11 C5 1.9(6) . . . . ?
C4 C5 C11 C10 -0.8(6) . . . . ?
C6 C5 C11 C10 -179.4(4) . . . . ?
C17 C12 C13 C14 -0.7(6) . . . . ?
O3 C12 C13 C14 173.5(4) . . . . ?
C12 C13 C14 C15 -1.4(6) . . . . ?
C13 C14 C15 C16 1.8(6) . . . . ?
C14 C15 C16 C17 0.0(5) . . . . ?
C14 C15 C16 C18 -179.6(3) . . . . ?
C13 C12 C17 C16 2.4(5) . . . . ?
O3 C12 C17 C16 -171.9(3) . . . . ?
C13 C12 C17 C37 -177.9(3) . . . 3_667 ?
O3 C12 C17 C37 7.8(5) . . . 3_667 ?
C15 C16 C17 C12 -2.0(5) . . . . ?
C18 C16 C17 C12 177.5(3) . . . . ?
C15 C16 C17 C37 178.3(3) . . . 3_667 ?
C18 C16 C17 C37 -2.1(5) . . . 3_667 ?
C15 C16 C18 O5 37.8(5) . . . . ?
C17 C16 C18 O5 -141.8(4) . . . . ?
C15 C16 C18 O4 -144.3(3) . . . . ?
C17 C16 C18 O4 36.1(5) . . . . ?
C24 C19 C20 C21 -0.4(6) . . . . ?
C19 C20 C21 C22 1.3(6) . . . . ?
C19 C20 C21 O8 177.8(4) . . . . ?
C20 C21 C22 C23 -1.6(6) . . . . ?
O8 C21 C22 C23 -178.3(3) . . . . ?
C21 C22 C23 C24 0.9(5) . . . . ?
C20 C19 C24 C23 -0.2(6) . . . . ?
C20 C19 C24 N1 177.3(3) . . . . ?
C22 C23 C24 C19 0.0(5) . . . . ?
C22 C23 C24 N1 -177.6(3) . . . . ?
N1 C25 C26 N2 0.6(4) . . . . ?
C31 C28 C29 C30 -2.0(6) 1_455 . . . ?
C31 C28 C29 O8 175.1(4) 1_455 . . . ?
C28 C29 C30 C33 1.2(6) . . . 1_455 ?
O8 C29 C30 C33 -176.0(3) . . . 1_455 ?
C28 C31 C32 C33 -1.5(6) 1_655 . . . ?
C28 C31 C32 N3 -179.1(4) 1_655 . . . ?
C31 C32 C33 C30 0.7(6) . . . 1_655 ?
N3 C32 C33 C30 178.3(3) . . . 1_655 ?
N3 C34 C35 N4 1.2(6) . . . . ?
N2 C27 N1 C25 0.6(4) . . . . ?
N2 C27 N1 C24 179.6(3) . . . . ?
C26 C25 N1 C27 -0.7(4) . . . . ?
C26 C25 N1 C24 -179.8(3) . . . . ?
C19 C24 N1 C27 58.7(5) . . . . ?
C23 C24 N1 C27 -123.7(4) . . . . ?
C19 C24 N1 C25 -122.5(4) . . . . ?
C23 C24 N1 C25 55.2(5) . . . . ?
N1 C27 N2 C26 -0.3(4) . . . . ?
N1 C27 N2 Co1 178.5(2) . . . . ?
C25 C26 N2 C27 -0.2(4) . . . . ?
C25 C26 N2 Co1 -178.9(2) . . . . ?
O4 Co1 N2 C27 173.4(3) . . . . ?
O7 Co1 N2 C27 -44.3(4) . . . . ?
N4 Co1 N2 C27 78.2(3) . . . . ?
O6 Co1 N2 C27 -7.4(3) . . . . ?
O7 Co1 N2 C27 -103.8(3) 3_667 . . . ?
O4 Co1 N2 C26 -8.1(3) . . . . ?
O7 Co1 N2 C26 134.1(3) . . . . ?
N4 Co1 N2 C26 -103.4(3) . . . . ?
O6 Co1 N2 C26 171.1(3) . . . . ?
O7 Co1 N2 C26 74.7(3) 3_667 . . . ?
N4 C36 N3 C34 0.3(5) . . . . ?
N4 C36 N3 C32 -177.9(3) . . . . ?
C35 C34 N3 C36 -1.0(5) . . . . ?
C35 C34 N3 C32 177.4(4) . . . . ?
C31 C32 N3 C36 -33.9(6) . . . . ?
C33 C32 N3 C36 148.5(4) . . . . ?
C31 C32 N3 C34 148.1(4) . . . . ?
C33 C32 N3 C34 -29.5(6) . . . . ?
N3 C36 N4 C35 0.4(5) . . . . ?
N3 C36 N4 Co1 -176.1(2) . . . . ?
C34 C35 N4 C36 -1.0(6) . . . . ?
C34 C35 N4 Co1 175.7(3) . . . . ?
O4 Co1 N4 C36 16.6(3) . . . . ?
N2 Co1 N4 C36 130.3(3) . . . . ?
O7 Co1 N4 C36 -82.4(3) . . . . ?
O6 Co1 N4 C36 -140.3(3) . . . . ?
O7 Co1 N4 C36 -34.0(10) 3_667 . . . ?
O4 Co1 N4 C35 -159.3(4) . . . . ?
N2 Co1 N4 C35 -45.6(4) . . . . ?
O7 Co1 N4 C35 101.7(4) . . . . ?
O6 Co1 N4 C35 43.8(4) . . . . ?
O7 Co1 N4 C35 150.1(7) 3_667 . . . ?
C11 C10 O3 C12 9.4(5) . . . . ?
C9 C10 O3 C12 -173.2(3) . . . . ?
C17 C12 O3 C10 -112.8(4) . . . . ?
C13 C12 O3 C10 72.9(5) . . . . ?
O5 C18 O4 Co1 -148.2(3) . . . . ?
C16 C18 O4 Co1 34.0(6) . . . . ?
N2 Co1 O4 C18 12.9(4) . . . . ?
O7 Co1 O4 C18 -144.1(4) . . . . ?
N4 Co1 O4 C18 116.5(4) . . . . ?
O6 Co1 O4 C18 -165.0(3) . . . . ?
O7 Co1 O4 C18 -69.2(4) 3_667 . . . ?
O7 C37 O6 Co1 5.2(3) . . . . ?
C17 C37 O6 Co1 -175.3(3) 3_667 . . . ?
O4 Co1 O6 C37 20.9(4) . . . . ?
N2 Co1 O6 C37 -157.1(2) . . . . ?
O7 Co1 O6 C37 -3.23(18) . . . . ?
N4 Co1 O6 C37 100.4(2) . . . . ?
O7 Co1 O6 C37 -72.6(2) 3_667 . . . ?
O6 C37 O7 Co1 -5.9(3) . . . . ?
C17 C37 O7 Co1 174.5(3) 3_667 . . . ?
O6 C37 O7 Co1 100.7(3) . . . 3_667 ?
C17 C37 O7 Co1 -78.9(3) 3_667 . . 3_667 ?
O4 Co1 O7 C37 -167.39(18) . . . . ?
N2 Co1 O7 C37 47.4(3) . . . . ?
N4 Co1 O7 C37 -76.0(2) . . . . ?
O6 Co1 O7 C37 3.09(18) . . . . ?
O7 Co1 O7 C37 109.6(2) 3_667 . . . ?
O4 Co1 O7 Co1 83.04(11) . . . 3_667 ?
N2 Co1 O7 Co1 -62.17(18) . . . 3_667 ?
N4 Co1 O7 Co1 174.40(10) . . . 3_667 ?
O6 Co1 O7 Co1 -106.48(12) . . . 3_667 ?
O7 Co1 O7 Co1 0.0 3_667 . . 3_667 ?
C20 C21 O8 C29 40.7(6) . . . . ?
C22 C21 O8 C29 -142.7(4) . . . . ?
C30 C29 O8 C21 -133.0(4) . . . . ?
C28 C29 O8 C21 49.8(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.083
####################################################################### 
# 
# 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_mo_20141217a16_0m
_database_code_depnum_ccdc_archive 'CCDC 1406718'
_audit_update_record             
;
2015-06-13 deposited with the CCDC.
2016-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H25 Co2 N2 O10'
_chemical_formula_weight         691.38

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

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'P4(3)2(1)2 '

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

_cell_length_a                   21.087(4)
_cell_length_b                   21.087(4)
_cell_length_c                   12.382(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5506(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3957
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      22.68

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2824
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7418
_exptl_absorpt_correction_T_max  0.7943
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31713
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4852
_reflns_number_gt                4164
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0319P)²+2.2050P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.021(16)
_refine_ls_number_reflns         4852
_refine_ls_number_parameters     399
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0781
_refine_ls_wR_factor_gt          0.0725
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.024
_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 -0.01674(17) 0.42478(17) 0.2114(3) 0.0236(9) Uani 1 1 d . . .
C2 C -0.02162(17) 0.35343(17) 0.2166(3) 0.0221(9) Uani 1 1 d . . .
C3 C -0.03316(18) 0.32242(18) 0.1198(3) 0.0285(10) Uani 1 1 d . . .
H3 H -0.0406 0.3459 0.0576 0.034 Uiso 1 1 calc R . .
C4 C -0.03371(19) 0.25689(18) 0.1149(4) 0.0316(10) Uani 1 1 d . . .
H4 H -0.0393 0.2366 0.0488 0.038 Uiso 1 1 calc R . .
C5 C -0.02615(18) 0.22186(18) 0.2066(4) 0.0293(10) Uani 1 1 d . . .
H5 H -0.0264 0.1778 0.2035 0.035 Uiso 1 1 calc R . .
C6 C -0.01811(17) 0.25251(17) 0.3041(3) 0.0213(9) Uani 1 1 d . . .
C7 C -0.01327(16) 0.31814(17) 0.3113(3) 0.0190(8) Uani 1 1 d . . .
C8 C -0.06128(17) 0.19336(17) 0.4499(3) 0.0243(9) Uani 1 1 d . . .
C9 C -0.12246(18) 0.20382(17) 0.4205(4) 0.0281(10) Uani 1 1 d . . .
H9 H -0.1316 0.2272 0.3588 0.034 Uiso 1 1 calc R . .
C10 C -0.17238(18) 0.17873(18) 0.4848(4) 0.0253(9) Uani 1 1 d . . .
C11 C -0.15806(18) 0.14267(18) 0.5767(3) 0.0262(9) Uani 1 1 d . . .
C12 C -0.09368(18) 0.13158(18) 0.6014(4) 0.0308(10) Uani 1 1 d . . .
H12 H -0.0834 0.1066 0.6608 0.037 Uiso 1 1 calc R . .
C13 C -0.04663(19) 0.15635(19) 0.5408(3) 0.0292(10) Uani 1 1 d . . .
H13 H -0.0045 0.1489 0.5591 0.035 Uiso 1 1 calc R . .
C14 C -0.20769(18) 0.11861(19) 0.6411(4) 0.0308(10) Uani 1 1 d . . .
H14 H -0.1981 0.0957 0.7032 0.037 Uiso 1 1 calc R . .
C15 C -0.23697(17) 0.18894(19) 0.4586(4) 0.0307(10) Uani 1 1 d . . .
H15 H -0.2473 0.2132 0.3984 0.037 Uiso 1 1 calc R . .
C16 C -0.21587(19) 0.66385(18) 0.2299(4) 0.0297(10) Uani 1 1 d . . .
H16 H -0.1738 0.6701 0.2499 0.036 Uiso 1 1 calc R . .
C17 C -0.22988(16) 0.62843(17) 0.1365(3) 0.0246(9) Uani 1 1 d . . .
C18 C -0.17738(17) 0.59986(17) 0.0701(4) 0.0269(9) Uani 1 1 d . . .
C19 C 0.00583(17) 0.65502(16) -0.0771(3) 0.0205(9) Uani 1 1 d . . .
C20 C 0.1821(2) 0.6281(2) -0.0879(4) 0.0392(12) Uani 1 1 d . . .
H20 H 0.1506 0.6172 -0.1372 0.047 Uiso 1 1 calc R . .
C21 C 0.2417(2) 0.6424(2) -0.1138(5) 0.0465(13) Uani 1 1 d . . .
H21 H 0.2593 0.6430 -0.1827 0.056 Uiso 1 1 calc R . .
C22 C 0.22919(19) 0.64889(19) 0.0625(4) 0.0344(11) Uani 1 1 d . . .
C23 C 0.2431(2) 0.6578(3) 0.1783(5) 0.0664(17) Uani 1 1 d . . .
H23A H 0.2298 0.6994 0.2002 0.100 Uiso 1 1 calc R . .
H23B H 0.2878 0.6533 0.1903 0.080 Uiso 1 1 calc R . .
H23C H 0.2207 0.6265 0.2196 0.100 Uiso 1 1 calc R . .
C24 C 0.3851(2) 0.6228(2) -0.0068(5) 0.0496(14) Uani 1 1 d . . .
C25 C 0.4225(2) 0.6104(3) -0.0946(5) 0.0603(15) Uani 1 1 d . . .
H25 H 0.4183 0.6350 -0.1566 0.072 Uiso 1 1 calc R . .
C26 C 0.4667(2) 0.5614(3) -0.0920(5) 0.0578(15) Uani 1 1 d . . .
H26 H 0.4908 0.5531 -0.1532 0.069 Uiso 1 1 calc R . .
C27 C 0.4754(2) 0.5252(2) -0.0013(5) 0.0422(12) Uani 1 1 d . . .
C28 C 0.4374(2) 0.5375(2) 0.0858(5) 0.0501(14) Uani 1 1 d . . .
H28 H 0.4415 0.5130 0.1479 0.060 Uiso 1 1 calc R . .
C29 C 0.3932(2) 0.5857(2) 0.0832(5) 0.0515(14) Uani 1 1 d . . .
H29 H 0.3682 0.5932 0.1439 0.062 Uiso 1 1 calc R . .
C30 C 0.3380(2) 0.6772(2) -0.0083(6) 0.0635(18) Uani 1 1 d . . .
H30A H 0.3425 0.7016 0.0577 0.076 Uiso 1 1 calc R . .
H30B H 0.3479 0.7050 -0.0684 0.076 Uiso 1 1 calc R . .
Co1 Co -0.04579(2) 0.54138(2) 0.06648(4) 0.02038(12) Uani 1 1 d . . .
Co2 Co 0.08763(2) 0.61323(2) 0.10486(4) 0.02181(13) Uani 1 1 d . . .
N1 N 0.17354(15) 0.63179(15) 0.0240(3) 0.0301(8) Uani 1 1 d . . .
N2 N 0.27215(17) 0.65610(16) -0.0181(4) 0.0444(11) Uani 1 1 d . . .
O1 O -0.05456(11) 0.45427(12) 0.1529(2) 0.0298(6) Uani 1 1 d . . .
O2 O 0.04994(12) 0.52778(12) 0.0151(2) 0.0272(6) Uani 1 1 d . . .
O3 O -0.12989(11) 0.58063(12) 0.1218(2) 0.0304(7) Uani 1 1 d . . .
O4 O 0.00279(10) 0.58791(12) 0.1837(2) 0.0215(6) Uani 1 1 d . . .
H4A H -0.0276 0.6164 0.2091 0.026 Uiso 1 1 d R . .
O5 O -0.04337(12) 0.62491(11) -0.0481(2) 0.0234(6) Uani 1 1 d . . .
O6 O 0.05026(13) 0.66684(12) -0.0143(2) 0.0300(7) Uani 1 1 d . . .
O7 O -0.00843(11) 0.21701(12) 0.3968(2) 0.0259(6) Uani 1 1 d . . .
O8 O 0.09783(13) 0.68503(12) 0.2193(2) 0.0304(7) Uani 1 1 d . . .
O9 O 0.8083(2) 0.4250(2) 0.1391(5) 0.1202(19) Uani 1 1 d D . .
H9A H 0.8036(3) 0.4301(2) 0.0726(7) 0.144 Uiso 1 1 d RD . .
H9B H 0.7698(4) 0.4218(2) 0.1631(5) 0.144 Uiso 1 1 d RD . .
O10 O 0.9562(3) 0.7277(3) 0.1734(5) 0.133(2) Uani 1 1 d . . .
H10B H 0.9807 0.7204 0.1203 0.199 Uiso 1 1 d R . .
H10C H 0.9530 0.7674 0.1830 0.199 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 O1 1.244(4) . ?
C1 O2 1.268(4) 4_455 ?
C1 C2 1.509(5) . ?
C2 C3 1.387(5) . ?
C2 C7 1.400(5) . ?
C3 C4 1.383(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(6) . ?
C5 H5 0.9300 . ?
C6 O7 1.386(5) . ?
C6 C7 1.391(5) . ?
C7 C19 1.501(5) 2_565 ?
C8 C9 1.358(5) . ?
C8 O7 1.387(4) . ?
C8 C13 1.404(6) . ?
C9 C10 1.422(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.401(6) . ?
C10 C15 1.417(5) . ?
C11 C14 1.410(5) . ?
C11 C12 1.411(5) . ?
C12 C13 1.350(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C17 1.376(5) 5_445 ?
C14 H14 0.9300 . ?
C15 C16 1.359(6) 5_445 ?
C15 H15 0.9300 . ?
C16 C15 1.359(6) 5_455 ?
C16 C17 1.408(6) . ?
C16 H16 0.9300 . ?
C17 C14 1.376(5) 5_455 ?
C17 C18 1.505(5) . ?
C18 O3 1.256(5) . ?
C18 O8 1.258(5) 3_554 ?
C19 O6 1.243(4) . ?
C19 O5 1.268(4) . ?
C19 C7 1.501(5) 2_564 ?
C20 C21 1.333(6) . ?
C20 N1 1.400(6) . ?
C20 H20 0.9300 . ?
C21 N2 1.379(7) . ?
C21 H21 0.9300 . ?
C22 N1 1.317(5) . ?
C22 N2 1.356(6) . ?
C22 C23 1.475(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.368(7) . ?
C24 C29 1.373(7) . ?
C24 C30 1.518(6) . ?
C25 C26 1.392(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.371(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.369(7) . ?
C27 C27 1.483(8) 7 ?
C28 C29 1.380(6) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 N2 1.463(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
Co1 O4 2.029(2) . ?
Co1 O4 2.039(3) 3_554 ?
Co1 O3 2.074(3) . ?
Co1 O1 2.134(3) . ?
Co1 O2 2.136(3) . ?
Co1 O5 2.262(2) . ?
Co2 O6 2.019(3) . ?
Co2 O5 2.057(3) 4_455 ?
Co2 O8 2.085(3) . ?
Co2 N1 2.107(3) . ?
Co2 O4 2.107(2) . ?
Co2 O2 2.262(3) . ?
O2 C1 1.268(4) 3_554 ?
O4 Co1 2.039(3) 4_455 ?
O4 H4A 0.9330 . ?
O5 Co2 2.057(3) 3_554 ?
O8 C18 1.258(5) 4_455 ?
O9 H9A 0.8367 . ?
O9 H9B 0.8654 . ?
O10 H10B 0.8500 . ?
O10 H10C 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
O1 C1 O2 124.7(3) . 4_455 ?
O1 C1 C2 118.6(3) . . ?
O2 C1 C2 116.6(3) 4_455 . ?
C3 C2 C7 119.7(3) . . ?
C3 C2 C1 116.4(4) . . ?
C7 C2 C1 123.9(4) . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.3(4) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 O7 119.3(3) . . ?
C5 C6 C7 122.1(4) . . ?
O7 C6 C7 118.2(3) . . ?
C6 C7 C2 117.8(3) . . ?
C6 C7 C19 116.3(3) . 2_565 ?
C2 C7 C19 125.7(3) . 2_565 ?
C9 C8 O7 125.3(4) . . ?
C9 C8 C13 120.9(4) . . ?
O7 C8 C13 113.8(3) . . ?
C8 C9 C10 119.5(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C15 118.4(4) . . ?
C11 C10 C9 119.8(3) . . ?
C15 C10 C9 121.8(4) . . ?
C10 C11 C14 119.6(4) . . ?
C10 C11 C12 118.2(3) . . ?
C14 C11 C12 122.1(4) . . ?
C13 C12 C11 121.5(4) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C8 120.0(4) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C17 C14 C11 121.0(4) 5_445 . ?
C17 C14 H14 119.5 5_445 . ?
C11 C14 H14 119.5 . . ?
C16 C15 C10 121.1(4) 5_445 . ?
C16 C15 H15 119.5 5_445 . ?
C10 C15 H15 119.5 . . ?
C15 C16 C17 120.8(4) 5_455 . ?
C15 C16 H16 119.6 5_455 . ?
C17 C16 H16 119.6 . . ?
C14 C17 C16 119.0(4) 5_455 . ?
C14 C17 C18 120.5(4) 5_455 . ?
C16 C17 C18 120.5(3) . . ?
O3 C18 O8 126.7(4) . 3_554 ?
O3 C18 C17 115.9(4) . . ?
O8 C18 C17 117.5(4) 3_554 . ?
O6 C19 O5 122.7(4) . . ?
O6 C19 C7 114.9(3) . 2_564 ?
O5 C19 C7 122.3(3) . 2_564 ?
C21 C20 N1 110.3(5) . . ?
C21 C20 H20 124.8 . . ?
N1 C20 H20 124.8 . . ?
C20 C21 N2 106.2(5) . . ?
C20 C21 H21 126.9 . . ?
N2 C21 H21 126.9 . . ?
N1 C22 N2 111.1(4) . . ?
N1 C22 C23 124.3(4) . . ?
N2 C22 C23 124.6(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 117.7(4) . . ?
C25 C24 C30 120.7(5) . . ?
C29 C24 C30 121.5(5) . . ?
C24 C25 C26 120.6(5) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 121.6(5) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C28 C27 C26 117.4(4) . . ?
C28 C27 C27 122.1(6) . 7 ?
C26 C27 C27 120.5(6) . 7 ?
C27 C28 C29 121.2(5) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C24 C29 C28 121.5(5) . . ?
C24 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
N2 C30 C24 113.0(4) . . ?
N2 C30 H30A 109.0 . . ?
C24 C30 H30A 109.0 . . ?
N2 C30 H30B 109.0 . . ?
C24 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
O4 Co1 O4 171.84(12) . 3_554 ?
O4 Co1 O3 90.14(10) . . ?
O4 Co1 O3 93.06(10) 3_554 . ?
O4 Co1 O1 95.83(10) . . ?
O4 Co1 O1 91.32(10) 3_554 . ?
O3 Co1 O1 95.95(10) . . ?
O4 Co1 O2 78.52(10) . . ?
O4 Co1 O2 96.76(10) 3_554 . ?
O3 Co1 O2 163.82(10) . . ?
O1 Co1 O2 96.64(10) . . ?
O4 Co1 O5 93.48(9) . . ?
O4 Co1 O5 79.32(9) 3_554 . ?
O3 Co1 O5 85.17(10) . . ?
O1 Co1 O5 170.62(10) . . ?
O2 Co1 O5 84.06(9) . . ?
O6 Co2 O5 167.70(11) . 4_455 ?
O6 Co2 O8 97.49(11) . . ?
O5 Co2 O8 94.79(11) 4_455 . ?
O6 Co2 N1 83.36(12) . . ?
O5 Co2 N1 94.70(11) 4_455 . ?
O8 Co2 N1 95.71(12) . . ?
O6 Co2 O4 98.56(10) . . ?
O5 Co2 O4 82.67(9) 4_455 . ?
O8 Co2 O4 87.52(10) . . ?
N1 Co2 O4 176.01(11) . . ?
O6 Co2 O2 87.13(10) . . ?
O5 Co2 O2 81.42(10) 4_455 . ?
O8 Co2 O2 161.61(10) . . ?
N1 Co2 O2 102.51(11) . . ?
O4 Co2 O2 74.17(10) . . ?
C22 N1 C20 105.0(4) . . ?
C22 N1 Co2 130.2(3) . . ?
C20 N1 Co2 124.8(3) . . ?
C22 N2 C21 107.4(4) . . ?
C22 N2 C30 127.4(5) . . ?
C21 N2 C30 125.2(5) . . ?
C1 O1 Co1 131.8(2) . . ?
C1 O2 Co1 130.8(2) 3_554 . ?
C1 O2 Co2 134.4(2) 3_554 . ?
Co1 O2 Co2 94.51(10) . . ?
C18 O3 Co1 129.9(3) . . ?
Co1 O4 Co1 124.60(12) . 4_455 ?
Co1 O4 Co2 102.71(11) . . ?
Co1 O4 Co2 98.34(9) 4_455 . ?
Co1 O4 H4A 101.9 . . ?
Co1 O4 H4A 106.4 4_455 . ?
Co2 O4 H4A 125.2 . . ?
C19 O5 Co2 127.7(3) . 3_554 ?
C19 O5 Co1 125.9(2) . . ?
Co2 O5 Co1 93.02(9) 3_554 . ?
C19 O6 Co2 129.7(2) . . ?
C6 O7 C8 118.0(3) . . ?
C18 O8 Co2 125.8(2) 4_455 . ?
H9A O9 H9B 103.8 . . ?
H10B O10 H10C 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
O1 C1 C2 C3 40.9(5) . . . . ?
O2 C1 C2 C3 -136.6(4) 4_455 . . . ?
O1 C1 C2 C7 -141.1(4) . . . . ?
O2 C1 C2 C7 41.3(5) 4_455 . . . ?
C7 C2 C3 C4 -2.9(6) . . . . ?
C1 C2 C3 C4 175.1(4) . . . . ?
C2 C3 C4 C5 3.4(6) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C4 C5 C6 O7 -178.0(3) . . . . ?
C4 C5 C6 C7 -4.3(6) . . . . ?
C5 C6 C7 C2 4.7(5) . . . . ?
O7 C6 C7 C2 178.5(3) . . . . ?
C5 C6 C7 C19 178.9(3) . . . 2_565 ?
O7 C6 C7 C19 -7.3(5) . . . 2_565 ?
C3 C2 C7 C6 -1.1(5) . . . . ?
C1 C2 C7 C6 -179.0(3) . . . . ?
C3 C2 C7 C19 -174.7(3) . . . 2_565 ?
C1 C2 C7 C19 7.5(6) . . . 2_565 ?
O7 C8 C9 C10 -177.5(4) . . . . ?
C13 C8 C9 C10 2.2(6) . . . . ?
C8 C9 C10 C11 -1.0(6) . . . . ?
C8 C9 C10 C15 179.2(4) . . . . ?
C15 C10 C11 C14 -1.0(6) . . . . ?
C9 C10 C11 C14 179.1(4) . . . . ?
C15 C10 C11 C12 178.8(4) . . . . ?
C9 C10 C11 C12 -1.0(6) . . . . ?
C10 C11 C12 C13 2.0(6) . . . . ?
C14 C11 C12 C13 -178.2(4) . . . . ?
C11 C12 C13 C8 -0.9(6) . . . . ?
C9 C8 C13 C12 -1.2(6) . . . . ?
O7 C8 C13 C12 178.5(4) . . . . ?
C10 C11 C14 C17 1.9(6) . . . 5_445 ?
C12 C11 C14 C17 -178.0(4) . . . 5_445 ?
C11 C10 C15 C16 -0.8(6) . . . 5_445 ?
C9 C10 C15 C16 179.0(4) . . . 5_445 ?
C15 C16 C17 C14 -1.0(6) 5_455 . . 5_455 ?
C15 C16 C17 C18 -178.9(4) 5_455 . . . ?
C14 C17 C18 O3 -143.0(4) 5_455 . . . ?
C16 C17 C18 O3 34.8(5) . . . . ?
C14 C17 C18 O8 37.3(5) 5_455 . . 3_554 ?
C16 C17 C18 O8 -144.8(4) . . . 3_554 ?
N1 C20 C21 N2 -0.5(5) . . . . ?
C29 C24 C25 C26 0.5(8) . . . . ?
C30 C24 C25 C26 178.5(5) . . . . ?
C24 C25 C26 C27 -1.7(8) . . . . ?
C25 C26 C27 C28 2.2(8) . . . . ?
C25 C26 C27 C27 -176.8(4) . . . 7 ?
C26 C27 C28 C29 -1.6(8) . . . . ?
C27 C27 C28 C29 177.4(4) 7 . . . ?
C25 C24 C29 C28 0.1(7) . . . . ?
C30 C24 C29 C28 -177.9(5) . . . . ?
C27 C28 C29 C24 0.5(8) . . . . ?
C25 C24 C30 N2 106.4(6) . . . . ?
C29 C24 C30 N2 -75.7(7) . . . . ?
N2 C22 N1 C20 -0.1(5) . . . . ?
C23 C22 N1 C20 -179.0(5) . . . . ?
N2 C22 N1 Co2 -179.8(3) . . . . ?
C23 C22 N1 Co2 1.2(7) . . . . ?
C21 C20 N1 C22 0.4(5) . . . . ?
C21 C20 N1 Co2 -179.8(3) . . . . ?
O6 Co2 N1 C22 134.7(4) . . . . ?
O5 Co2 N1 C22 -57.5(4) 4_455 . . . ?
O8 Co2 N1 C22 37.8(4) . . . . ?
O4 Co2 N1 C22 -106.3(17) . . . . ?
O2 Co2 N1 C22 -139.8(3) . . . . ?
O6 Co2 N1 C20 -45.1(3) . . . . ?
O5 Co2 N1 C20 122.7(3) 4_455 . . . ?
O8 Co2 N1 C20 -142.0(3) . . . . ?
O4 Co2 N1 C20 74.0(18) . . . . ?
O2 Co2 N1 C20 40.5(3) . . . . ?
N1 C22 N2 C21 -0.2(5) . . . . ?
C23 C22 N2 C21 178.7(5) . . . . ?
N1 C22 N2 C30 177.1(4) . . . . ?
C23 C22 N2 C30 -3.9(7) . . . . ?
C20 C21 N2 C22 0.5(5) . . . . ?
C20 C21 N2 C30 -177.0(4) . . . . ?
C24 C30 N2 C22 98.3(6) . . . . ?
C24 C30 N2 C21 -84.7(7) . . . . ?
O2 C1 O1 Co1 27.4(6) 4_455 . . . ?
C2 C1 O1 Co1 -149.9(3) . . . . ?
O4 Co1 O1 C1 -40.2(4) . . . . ?
O4 Co1 O1 C1 135.8(3) 3_554 . . . ?
O3 Co1 O1 C1 -130.9(3) . . . . ?
O2 Co1 O1 C1 38.9(3) . . . . ?
O5 Co1 O1 C1 132.6(6) . . . . ?
O4 Co1 O2 C1 151.2(3) . . . 3_554 ?
O4 Co1 O2 C1 -35.5(3) 3_554 . . 3_554 ?
O3 Co1 O2 C1 -162.5(4) . . . 3_554 ?
O1 Co1 O2 C1 56.6(3) . . . 3_554 ?
O5 Co1 O2 C1 -114.0(3) . . . 3_554 ?
O4 Co1 O2 Co2 -23.12(9) . . . . ?
O4 Co1 O2 Co2 150.13(9) 3_554 . . . ?
O3 Co1 O2 Co2 23.1(4) . . . . ?
O1 Co1 O2 Co2 -117.74(10) . . . . ?
O5 Co1 O2 Co2 71.67(10) . . . . ?
O6 Co2 O2 C1 108.9(3) . . . 3_554 ?
O5 Co2 O2 C1 -66.6(3) 4_455 . . 3_554 ?
O8 Co2 O2 C1 -145.9(4) . . . 3_554 ?
N1 Co2 O2 C1 26.3(4) . . . 3_554 ?
O4 Co2 O2 C1 -151.4(4) . . . 3_554 ?
O6 Co2 O2 Co1 -77.09(11) . . . . ?
O5 Co2 O2 Co1 107.42(11) 4_455 . . . ?
O8 Co2 O2 Co1 28.2(4) . . . . ?
N1 Co2 O2 Co1 -159.63(12) . . . . ?
O4 Co2 O2 Co1 22.66(9) . . . . ?
O8 C18 O3 Co1 2.0(6) 3_554 . . . ?
C17 C18 O3 Co1 -177.6(2) . . . . ?
O4 Co1 O3 C18 142.7(3) . . . . ?
O4 Co1 O3 C18 -29.8(3) 3_554 . . . ?
O1 Co1 O3 C18 -121.5(3) . . . . ?
O2 Co1 O3 C18 97.6(5) . . . . ?
O5 Co1 O3 C18 49.2(3) . . . . ?
O4 Co1 O4 Co1 -139.4(7) 3_554 . . 4_455 ?
O3 Co1 O4 Co1 107.48(14) . . . 4_455 ?
O1 Co1 O4 Co1 11.49(15) . . . 4_455 ?
O2 Co1 O4 Co1 -84.13(15) . . . 4_455 ?
O5 Co1 O4 Co1 -167.35(14) . . . 4_455 ?
O4 Co1 O4 Co2 -29.8(8) 3_554 . . . ?
O3 Co1 O4 Co2 -142.87(11) . . . . ?
O1 Co1 O4 Co2 121.13(11) . . . . ?
O2 Co1 O4 Co2 25.51(10) . . . . ?
O5 Co1 O4 Co2 -57.70(11) . . . . ?
O6 Co2 O4 Co1 60.05(12) . . . . ?
O5 Co2 O4 Co1 -107.59(12) 4_455 . . . ?
O8 Co2 O4 Co1 157.26(12) . . . . ?
N1 Co2 O4 Co1 -58.5(18) . . . . ?
O2 Co2 O4 Co1 -24.48(10) . . . . ?
O6 Co2 O4 Co1 -171.54(10) . . . 4_455 ?
O5 Co2 O4 Co1 20.82(10) 4_455 . . 4_455 ?
O8 Co2 O4 Co1 -74.33(11) . . . 4_455 ?
N1 Co2 O4 Co1 69.9(18) . . . 4_455 ?
O2 Co2 O4 Co1 103.93(11) . . . 4_455 ?
O6 C19 O5 Co2 -168.2(3) . . . 3_554 ?
C7 C19 O5 Co2 15.0(5) 2_564 . . 3_554 ?
O6 C19 O5 Co1 -38.3(5) . . . . ?
C7 C19 O5 Co1 144.8(3) 2_564 . . . ?
O4 Co1 O5 C19 52.9(3) . . . . ?
O4 Co1 O5 C19 -123.2(3) 3_554 . . . ?
O3 Co1 O5 C19 142.7(3) . . . . ?
O1 Co1 O5 C19 -119.9(6) . . . . ?
O2 Co1 O5 C19 -25.2(3) . . . . ?
O4 Co1 O5 Co2 -164.55(10) . . . 3_554 ?
O4 Co1 O5 Co2 19.33(9) 3_554 . . 3_554 ?
O3 Co1 O5 Co2 -74.71(11) . . . 3_554 ?
O1 Co1 O5 Co2 22.6(6) . . . 3_554 ?
O2 Co1 O5 Co2 117.38(10) . . . 3_554 ?
O5 C19 O6 Co2 37.6(5) . . . . ?
C7 C19 O6 Co2 -145.3(3) 2_564 . . . ?
O5 Co2 O6 C19 45.6(7) 4_455 . . . ?
O8 Co2 O6 C19 -137.9(3) . . . . ?
N1 Co2 O6 C19 127.2(4) . . . . ?
O4 Co2 O6 C19 -49.3(4) . . . . ?
O2 Co2 O6 C19 24.2(3) . . . . ?
C5 C6 O7 C8 -83.9(4) . . . . ?
C7 C6 O7 C8 102.2(4) . . . . ?
C9 C8 O7 C6 -2.3(5) . . . . ?
C13 C8 O7 C6 178.0(3) . . . . ?
O6 Co2 O8 C18 155.7(3) . . . 4_455 ?
O5 Co2 O8 C18 -25.1(3) 4_455 . . 4_455 ?
N1 Co2 O8 C18 -120.3(3) . . . 4_455 ?
O4 Co2 O8 C18 57.4(3) . . . 4_455 ?
O2 Co2 O8 C18 52.1(5) . . . 4_455 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.060
