# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

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

data_aw1402_120k
_database_code_depnum_ccdc_archive 'CCDC 1015850'
_audit_update_record             
;
2014-11-07 deposited with the CCDC.
2015-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H62 Co N2 O4'
_chemical_formula_sum            'C54 H62 Co N2 O4'
_chemical_formula_weight         861.99

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           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1

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

_cell_length_a                   10.6748(4)
_cell_length_b                   11.9906(5)
_cell_length_c                   19.6875(8)
_cell_angle_alpha                101.316(2)
_cell_angle_beta                 101.9532(17)
_cell_angle_gamma                103.7626(17)
_cell_volume                     2313.24(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9862
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.03

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             918
_exptl_absorpt_coefficient_mu    0.418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2008'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 83.33
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            75386
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.09
_diffrn_reflns_theta_max         28.05
_reflns_number_total             11179
_reflns_number_gt                9566
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'

_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)+(0.0416P)²+1.0909P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11179
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0921
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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 0.485284(17) 0.491487(15) 0.257729(9) 0.01388(6) Uani 1 1 d . . .
O1 O 0.42718(9) 0.58271(8) 0.19492(5) 0.01702(19) Uani 1 1 d . . .
O2 O 0.62879(9) 0.63322(8) 0.30665(5) 0.01601(19) Uani 1 1 d . . .
O3 O 0.54340(9) 0.40536(8) 0.32056(5) 0.01629(19) Uani 1 1 d . . .
O4 O 0.34695(9) 0.35677(8) 0.20518(5) 0.01517(19) Uani 1 1 d . . .
N1 N 0.37568(11) 0.53712(10) 0.31902(6) 0.0174(2) Uani 1 1 d . . .
N2 N 0.59553(11) 0.44432(10) 0.19672(6) 0.0163(2) Uani 1 1 d . . .
C1 C 0.51518(13) 0.68583(12) 0.20946(7) 0.0150(3) Uani 1 1 d . . .
C2 C 0.50372(13) 0.76733(12) 0.16749(7) 0.0165(3) Uani 1 1 d . . .
H2A H 0.4284 0.7486 0.1274 0.020 Uiso 1 1 calc R . .
C3 C 0.60155(13) 0.87383(12) 0.18462(7) 0.0149(2) Uani 1 1 d . . .
C4 C 0.71309(13) 0.89945(12) 0.24575(7) 0.0160(3) Uani 1 1 d . . .
H4A H 0.7806 0.9730 0.2566 0.019 Uiso 1 1 calc R . .
C5 C 0.72963(13) 0.82543(12) 0.28978(7) 0.0148(2) Uani 1 1 d . . .
C6 C 0.62771(13) 0.71386(12) 0.27138(7) 0.0146(2) Uani 1 1 d . . .
C7 C 0.59599(13) 0.96471(12) 0.14031(7) 0.0168(3) Uani 1 1 d . . .
C8 C 0.60066(16) 1.08378(13) 0.18854(8) 0.0249(3) Uani 1 1 d . . .
H8A H 0.5229 1.0730 0.2084 0.037 Uiso 1 1 calc R . .
H8B H 0.5991 1.1423 0.1601 0.037 Uiso 1 1 calc R . .
H8C H 0.6829 1.1121 0.2279 0.037 Uiso 1 1 calc R . .
C9 C 0.71662(16) 0.98124(15) 0.10845(9) 0.0287(3) Uani 1 1 d . . .
H9A H 0.7131 0.9051 0.0776 0.043 Uiso 1 1 calc R . .
H9B H 0.7995 1.0096 0.1474 0.043 Uiso 1 1 calc R . .
H9C H 0.7144 1.0395 0.0800 0.043 Uiso 1 1 calc R . .
C10 C 0.46812(15) 0.92452(14) 0.07889(8) 0.0261(3) Uani 1 1 d . . .
H10A H 0.3902 0.9144 0.0986 0.039 Uiso 1 1 calc R . .
H10B H 0.4633 0.8487 0.0471 0.039 Uiso 1 1 calc R . .
H10C H 0.4688 0.9846 0.0515 0.039 Uiso 1 1 calc R . .
C11 C 0.84934(13) 0.85703(12) 0.35512(7) 0.0170(3) Uani 1 1 d . . .
C12 C 0.92686(14) 0.76454(13) 0.34575(8) 0.0237(3) Uani 1 1 d . . .
H12A H 0.8673 0.6853 0.3401 0.036 Uiso 1 1 calc R . .
H12B H 1.0025 0.7839 0.3882 0.036 Uiso 1 1 calc R . .
H12C H 0.9602 0.7655 0.3030 0.036 Uiso 1 1 calc R . .
C13 C 0.94611(15) 0.97900(14) 0.36476(9) 0.0290(3) Uani 1 1 d . . .
H13A H 0.8992 1.0398 0.3707 0.043 Uiso 1 1 calc R . .
H13B H 0.9804 0.9792 0.3223 0.043 Uiso 1 1 calc R . .
H13C H 1.0209 0.9963 0.4074 0.043 Uiso 1 1 calc R . .
C14 C 0.80200(15) 0.85862(14) 0.42385(8) 0.0254(3) Uani 1 1 d . . .
H14A H 0.7527 0.9176 0.4300 0.038 Uiso 1 1 calc R . .
H14B H 0.8798 0.8795 0.4654 0.038 Uiso 1 1 calc R . .
H14C H 0.7434 0.7798 0.4200 0.038 Uiso 1 1 calc R . .
C15 C 0.45701(12) 0.29503(11) 0.30033(7) 0.0140(2) Uani 1 1 d . . .
C16 C 0.46579(13) 0.21132(12) 0.33955(7) 0.0161(3) Uani 1 1 d . . .
H16A H 0.5321 0.2325 0.3840 0.019 Uiso 1 1 calc R . .
C17 C 0.37802(13) 0.09627(12) 0.31423(7) 0.0153(3) Uani 1 1 d . . .
C18 C 0.28360(13) 0.06760(12) 0.24822(7) 0.0156(3) Uani 1 1 d . . .
H18A H 0.2257 -0.0113 0.2300 0.019 Uiso 1 1 calc R . .
C19 C 0.27002(12) 0.14990(12) 0.20738(7) 0.0139(2) Uani 1 1 d . . .
C20 C 0.35496(12) 0.26616(11) 0.23583(7) 0.0134(2) Uani 1 1 d . . .
C21 C 0.38848(14) 0.00641(12) 0.35937(7) 0.0185(3) Uani 1 1 d . . .
C22 C 0.53097(17) -0.00282(17) 0.37730(10) 0.0352(4) Uani 1 1 d . . .
H22A H 0.5545 -0.0305 0.3327 0.053 Uiso 1 1 calc R . .
H22B H 0.5371 -0.0593 0.4068 0.053 Uiso 1 1 calc R . .
H22C H 0.5929 0.0754 0.4039 0.053 Uiso 1 1 calc R . .
C23 C 0.35171(19) 0.04793(16) 0.42914(9) 0.0337(4) Uani 1 1 d . . .
H23A H 0.3588 -0.0089 0.4583 0.051 Uiso 1 1 calc R . .
H23B H 0.2597 0.0530 0.4179 0.051 Uiso 1 1 calc R . .
H23C H 0.4130 0.1264 0.4560 0.051 Uiso 1 1 calc R . .
C24 C 0.2952(2) -0.11796(15) 0.32020(10) 0.0391(4) Uani 1 1 d . . .
H24A H 0.3171 -0.1459 0.2751 0.059 Uiso 1 1 calc R . .
H24B H 0.2023 -0.1154 0.3097 0.059 Uiso 1 1 calc R . .
H24C H 0.3065 -0.1724 0.3506 0.059 Uiso 1 1 calc R . .
C25 C 0.16780(13) 0.11541(12) 0.13420(7) 0.0159(3) Uani 1 1 d . . .
C26 C 0.06561(13) 0.18602(13) 0.13757(8) 0.0209(3) Uani 1 1 d . . .
H26A H 0.0190 0.1678 0.1738 0.031 Uiso 1 1 calc R . .
H26B H 0.0005 0.1640 0.0905 0.031 Uiso 1 1 calc R . .
H26C H 0.1121 0.2713 0.1505 0.031 Uiso 1 1 calc R . .
C27 C 0.09082(15) -0.01678(13) 0.11069(8) 0.0268(3) Uani 1 1 d . . .
H27A H 0.0441 -0.0368 0.1465 0.040 Uiso 1 1 calc R . .
H27B H 0.1535 -0.0639 0.1063 0.040 Uiso 1 1 calc R . .
H27C H 0.0255 -0.0343 0.0641 0.040 Uiso 1 1 calc R . .
C28 C 0.23961(14) 0.14320(13) 0.07682(7) 0.0216(3) Uani 1 1 d . . .
H28A H 0.2901 0.2276 0.0908 0.032 Uiso 1 1 calc R . .
H28B H 0.1734 0.1249 0.0305 0.032 Uiso 1 1 calc R . .
H28C H 0.3012 0.0948 0.0726 0.032 Uiso 1 1 calc R . .
C29 C 0.42462(15) 0.56981(14) 0.39079(8) 0.0239(3) Uani 1 1 d . . .
H29A H 0.5150 0.5737 0.4108 0.029 Uiso 1 1 calc R . .
C30 C 0.34798(16) 0.59799(14) 0.43651(8) 0.0264(3) Uani 1 1 d . . .
H30A H 0.3860 0.6209 0.4870 0.032 Uiso 1 1 calc R . .
C31 C 0.21472(15) 0.59287(13) 0.40847(8) 0.0222(3) Uani 1 1 d . . .
C32 C 0.16659(15) 0.56020(13) 0.33389(8) 0.0225(3) Uani 1 1 d . . .
H32A H 0.0770 0.5567 0.3122 0.027 Uiso 1 1 calc R . .
C33 C 0.24843(14) 0.53287(12) 0.29129(8) 0.0203(3) Uani 1 1 d . . .
H33A H 0.2133 0.5103 0.2405 0.024 Uiso 1 1 calc R . .
C34 C 0.12415(15) 0.61888(13) 0.45230(8) 0.0242(3) Uani 1 1 d . . .
H34A H 0.0353 0.6119 0.4272 0.029 Uiso 1 1 calc R . .
C35 C 0.15456(16) 0.65109(14) 0.52343(9) 0.0266(3) Uani 1 1 d . . .
H35A H 0.2429 0.6565 0.5485 0.032 Uiso 1 1 calc R . .
C36 C 0.06444(16) 0.67936(13) 0.56727(8) 0.0242(3) Uani 1 1 d . . .
C37 C 0.11372(17) 0.71132(14) 0.64175(9) 0.0278(3) Uani 1 1 d . . .
H37A H 0.2031 0.7135 0.6629 0.033 Uiso 1 1 calc R . .
C38 C 0.03310(18) 0.73995(15) 0.68534(9) 0.0310(4) Uani 1 1 d . . .
H38A H 0.0679 0.7617 0.7361 0.037 Uiso 1 1 calc R . .
C39 C -0.09713(18) 0.73729(14) 0.65589(9) 0.0307(4) Uani 1 1 d . . .
H39A H -0.1517 0.7570 0.6861 0.037 Uiso 1 1 calc R . .
C40 C -0.14724(17) 0.70552(14) 0.58184(10) 0.0301(3) Uani 1 1 d . . .
H40A H -0.2367 0.7035 0.5610 0.036 Uiso 1 1 calc R . .
C41 C -0.06717(17) 0.67659(14) 0.53786(9) 0.0279(3) Uani 1 1 d . . .
H41A H -0.1025 0.6547 0.4871 0.034 Uiso 1 1 calc R . .
C42 C 0.55249(14) 0.42180(13) 0.12485(7) 0.0198(3) Uani 1 1 d . . .
H42A H 0.4652 0.4250 0.1041 0.024 Uiso 1 1 calc R . .
C43 C 0.63068(14) 0.39423(13) 0.08014(8) 0.0217(3) Uani 1 1 d . . .
H43A H 0.5970 0.3796 0.0296 0.026 Uiso 1 1 calc R . .
C44 C 0.75909(14) 0.38778(12) 0.10874(8) 0.0193(3) Uani 1 1 d . . .
C45 C 0.79957(14) 0.40695(13) 0.18339(8) 0.0202(3) Uani 1 1 d . . .
H45A H 0.8846 0.4004 0.2055 0.024 Uiso 1 1 calc R . .
C46 C 0.71702(14) 0.43525(12) 0.22511(7) 0.0186(3) Uani 1 1 d . . .
H46A H 0.7473 0.4488 0.2757 0.022 Uiso 1 1 calc R . .
C47 C 0.85161(15) 0.36497(13) 0.06597(8) 0.0220(3) Uani 1 1 d . . .
H47A H 0.9287 0.3466 0.0890 0.026 Uiso 1 1 calc R . .
C48 C 0.83686(14) 0.36786(13) -0.00249(8) 0.0208(3) Uani 1 1 d . . .
H48A H 0.7578 0.3833 -0.0256 0.025 Uiso 1 1 calc R . .
C49 C 0.93035(14) 0.34957(12) -0.04594(8) 0.0200(3) Uani 1 1 d . . .
C50 C 0.89345(15) 0.34661(13) -0.11872(8) 0.0246(3) Uani 1 1 d . . .
H50A H 0.8096 0.3572 -0.1389 0.029 Uiso 1 1 calc R . .
C51 C 0.97812(16) 0.32826(14) -0.16188(8) 0.0278(3) Uani 1 1 d . . .
H51A H 0.9514 0.3260 -0.2114 0.033 Uiso 1 1 calc R . .
C52 C 1.10087(16) 0.31329(14) -0.13353(9) 0.0268(3) Uani 1 1 d . . .
H52A H 1.1582 0.3001 -0.1633 0.032 Uiso 1 1 calc R . .
C53 C 1.13935(16) 0.31770(14) -0.06108(9) 0.0259(3) Uani 1 1 d . . .
H53A H 1.2240 0.3083 -0.0411 0.031 Uiso 1 1 calc R . .
C54 C 1.05539(15) 0.33576(13) -0.01759(8) 0.0233(3) Uani 1 1 d . . .
H54A H 1.0831 0.3388 0.0320 0.028 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O4 1.8538(9) . ?
Co1 O3 1.8627(9) . ?
Co1 O1 1.9095(9) . ?
Co1 O2 1.9158(9) . ?
Co1 N1 1.9378(12) . ?
Co1 N2 1.9450(12) . ?
O1 C1 1.3001(16) . ?
O2 C6 1.2971(16) . ?
O3 C15 1.3491(15) . ?
O4 C20 1.3535(15) . ?
N1 C33 1.3396(18) . ?
N1 C29 1.3425(18) . ?
N2 C46 1.3405(17) . ?
N2 C42 1.3445(18) . ?
C1 C2 1.4087(18) . ?
C1 C6 1.4432(18) . ?
C2 C3 1.3732(18) . ?
C2 H2A 0.9500 . ?
C3 C4 1.4311(18) . ?
C3 C7 1.5278(18) . ?
C4 C5 1.3723(18) . ?
C4 H4A 0.9500 . ?
C5 C6 1.4348(18) . ?
C5 C11 1.5260(17) . ?
C7 C10 1.5271(19) . ?
C7 C9 1.5339(19) . ?
C7 C8 1.535(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.5275(19) . ?
C11 C14 1.538(2) . ?
C11 C12 1.5389(19) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.3898(18) . ?
C15 C20 1.4121(17) . ?
C16 C17 1.3968(19) . ?
C16 H16A 0.9500 . ?
C17 C18 1.3928(18) . ?
C17 C21 1.5347(18) . ?
C18 C19 1.4045(18) . ?
C18 H18A 0.9500 . ?
C19 C20 1.4003(18) . ?
C19 C25 1.5290(17) . ?
C21 C22 1.524(2) . ?
C21 C24 1.528(2) . ?
C21 C23 1.529(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.5287(19) . ?
C25 C26 1.5358(18) . ?
C25 C28 1.5360(19) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.382(2) . ?
C29 H29A 0.9500 . ?
C30 C31 1.397(2) . ?
C30 H30A 0.9500 . ?
C31 C32 1.393(2) . ?
C31 C34 1.470(2) . ?
C32 C33 1.381(2) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C35 1.325(2) . ?
C34 H34A 0.9500 . ?
C35 C36 1.473(2) . ?
C35 H35A 0.9500 . ?
C36 C37 1.392(2) . ?
C36 C41 1.394(2) . ?
C37 C38 1.388(2) . ?
C37 H37A 0.9500 . ?
C38 C39 1.381(2) . ?
C38 H38A 0.9500 . ?
C39 C40 1.385(2) . ?
C39 H39A 0.9500 . ?
C40 C41 1.389(2) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
C42 C43 1.379(2) . ?
C42 H42A 0.9500 . ?
C43 C44 1.396(2) . ?
C43 H43A 0.9500 . ?
C44 C45 1.399(2) . ?
C44 C47 1.4635(19) . ?
C45 C46 1.378(2) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 C48 1.333(2) . ?
C47 H47A 0.9500 . ?
C48 C49 1.4696(19) . ?
C48 H48A 0.9500 . ?
C49 C50 1.396(2) . ?
C49 C54 1.398(2) . ?
C50 C51 1.388(2) . ?
C50 H50A 0.9500 . ?
C51 C52 1.382(2) . ?
C51 H51A 0.9500 . ?
C52 C53 1.387(2) . ?
C52 H52A 0.9500 . ?
C53 C54 1.386(2) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?

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
O4 Co1 O3 89.31(4) . . ?
O4 Co1 O1 91.73(4) . . ?
O3 Co1 O1 178.81(4) . . ?
O4 Co1 O2 176.51(4) . . ?
O3 Co1 O2 93.56(4) . . ?
O1 Co1 O2 85.43(4) . . ?
O4 Co1 N1 90.80(4) . . ?
O3 Co1 N1 88.57(5) . . ?
O1 Co1 N1 90.83(5) . . ?
O2 Co1 N1 91.26(4) . . ?
O4 Co1 N2 89.03(4) . . ?
O3 Co1 N2 90.83(4) . . ?
O1 Co1 N2 89.77(4) . . ?
O2 Co1 N2 88.94(4) . . ?
N1 Co1 N2 179.38(5) . . ?
C1 O1 Co1 110.51(8) . . ?
C6 O2 Co1 110.75(8) . . ?
C15 O3 Co1 108.51(8) . . ?
C20 O4 Co1 109.30(8) . . ?
C33 N1 C29 118.40(13) . . ?
C33 N1 Co1 121.15(10) . . ?
C29 N1 Co1 120.41(10) . . ?
C46 N2 C42 118.26(12) . . ?
C46 N2 Co1 121.03(9) . . ?
C42 N2 Co1 120.70(9) . . ?
O1 C1 C2 122.64(12) . . ?
O1 C1 C6 116.65(12) . . ?
C2 C1 C6 120.71(12) . . ?
C3 C2 C1 119.94(12) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C2 C3 C4 118.52(12) . . ?
C2 C3 C7 122.33(12) . . ?
C4 C3 C7 119.15(11) . . ?
C5 C4 C3 124.73(12) . . ?
C5 C4 H4A 117.6 . . ?
C3 C4 H4A 117.6 . . ?
C4 C5 C6 116.58(12) . . ?
C4 C5 C11 123.03(12) . . ?
C6 C5 C11 120.39(11) . . ?
O2 C6 C5 124.49(12) . . ?
O2 C6 C1 116.00(11) . . ?
C5 C6 C1 119.51(12) . . ?
C10 C7 C3 111.96(11) . . ?
C10 C7 C9 108.67(12) . . ?
C3 C7 C9 108.63(11) . . ?
C10 C7 C8 108.02(12) . . ?
C3 C7 C8 109.78(11) . . ?
C9 C7 C8 109.76(12) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 C13 111.96(11) . . ?
C5 C11 C14 110.27(11) . . ?
C13 C11 C14 107.98(12) . . ?
C5 C11 C12 109.52(11) . . ?
C13 C11 C12 107.74(12) . . ?
C14 C11 C12 109.30(12) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 C16 122.97(11) . . ?
O3 C15 C20 116.85(11) . . ?
C16 C15 C20 120.18(12) . . ?
C15 C16 C17 120.63(12) . . ?
C15 C16 H16A 119.7 . . ?
C17 C16 H16A 119.7 . . ?
C18 C17 C16 118.14(12) . . ?
C18 C17 C21 122.40(12) . . ?
C16 C17 C21 119.46(11) . . ?
C17 C18 C19 123.06(12) . . ?
C17 C18 H18A 118.5 . . ?
C19 C18 H18A 118.5 . . ?
C20 C19 C18 117.51(11) . . ?
C20 C19 C25 120.45(11) . . ?
C18 C19 C25 122.04(11) . . ?
O4 C20 C19 124.07(11) . . ?
O4 C20 C15 115.71(11) . . ?
C19 C20 C15 120.22(12) . . ?
C22 C21 C24 107.63(14) . . ?
C22 C21 C23 109.20(13) . . ?
C24 C21 C23 108.34(14) . . ?
C22 C21 C17 110.03(12) . . ?
C24 C21 C17 112.39(12) . . ?
C23 C21 C17 109.18(12) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C19 112.42(11) . . ?
C27 C25 C26 107.80(11) . . ?
C19 C25 C26 109.69(11) . . ?
C27 C25 C28 107.88(12) . . ?
C19 C25 C28 109.69(11) . . ?
C26 C25 C28 109.30(11) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 C30 122.25(14) . . ?
N1 C29 H29A 118.9 . . ?
C30 C29 H29A 118.9 . . ?
C29 C30 C31 120.07(14) . . ?
C29 C30 H30A 120.0 . . ?
C31 C30 H30A 120.0 . . ?
C32 C31 C30 116.69(13) . . ?
C32 C31 C34 118.94(13) . . ?
C30 C31 C34 124.37(14) . . ?
C33 C32 C31 120.29(14) . . ?
C33 C32 H32A 119.9 . . ?
C31 C32 H32A 119.9 . . ?
N1 C33 C32 122.29(13) . . ?
N1 C33 H33A 118.9 . . ?
C32 C33 H33A 118.9 . . ?
C35 C34 C31 126.24(15) . . ?
C35 C34 H34A 116.9 . . ?
C31 C34 H34A 116.9 . . ?
C34 C35 C36 126.18(15) . . ?
C34 C35 H35A 116.9 . . ?
C36 C35 H35A 116.9 . . ?
C37 C36 C41 118.49(15) . . ?
C37 C36 C35 118.25(14) . . ?
C41 C36 C35 123.25(14) . . ?
C38 C37 C36 120.39(16) . . ?
C38 C37 H37A 119.8 . . ?
C36 C37 H37A 119.8 . . ?
C39 C38 C37 120.86(16) . . ?
C39 C38 H38A 119.6 . . ?
C37 C38 H38A 119.6 . . ?
C38 C39 C40 119.23(15) . . ?
C38 C39 H39A 120.4 . . ?
C40 C39 H39A 120.4 . . ?
C39 C40 C41 120.23(16) . . ?
C39 C40 H40A 119.9 . . ?
C41 C40 H40A 119.9 . . ?
C40 C41 C36 120.80(15) . . ?
C40 C41 H41A 119.6 . . ?
C36 C41 H41A 119.6 . . ?
N2 C42 C43 122.31(13) . . ?
N2 C42 H42A 118.8 . . ?
C43 C42 H42A 118.8 . . ?
C42 C43 C44 120.35(13) . . ?
C42 C43 H43A 119.8 . . ?
C44 C43 H43A 119.8 . . ?
C43 C44 C45 116.26(13) . . ?
C43 C44 C47 124.23(13) . . ?
C45 C44 C47 119.50(13) . . ?
C46 C45 C44 120.47(13) . . ?
C46 C45 H45A 119.8 . . ?
C44 C45 H45A 119.8 . . ?
N2 C46 C45 122.27(13) . . ?
N2 C46 H46A 118.9 . . ?
C45 C46 H46A 118.9 . . ?
C48 C47 C44 125.53(14) . . ?
C48 C47 H47A 117.2 . . ?
C44 C47 H47A 117.2 . . ?
C47 C48 C49 126.70(14) . . ?
C47 C48 H48A 116.7 . . ?
C49 C48 H48A 116.7 . . ?
C50 C49 C54 118.30(13) . . ?
C50 C49 C48 118.76(13) . . ?
C54 C49 C48 122.95(13) . . ?
C51 C50 C49 120.63(14) . . ?
C51 C50 H50A 119.7 . . ?
C49 C50 H50A 119.7 . . ?
C52 C51 C50 120.63(15) . . ?
C52 C51 H51A 119.7 . . ?
C50 C51 H51A 119.7 . . ?
C51 C52 C53 119.23(14) . . ?
C51 C52 H52A 120.4 . . ?
C53 C52 H52A 120.4 . . ?
C54 C53 C52 120.55(15) . . ?
C54 C53 H53A 119.7 . . ?
C52 C53 H53A 119.7 . . ?
C53 C54 C49 120.65(14) . . ?
C53 C54 H54A 119.7 . . ?
C49 C54 H54A 119.7 . . ?

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
O4 Co1 O1 C1 -171.10(9) . . . . ?
O2 Co1 O1 C1 6.87(9) . . . . ?
N1 Co1 O1 C1 98.07(9) . . . . ?
N2 Co1 O1 C1 -82.08(9) . . . . ?
O3 Co1 O2 C6 173.41(8) . . . . ?
O1 Co1 O2 C6 -7.21(8) . . . . ?
N1 Co1 O2 C6 -97.95(9) . . . . ?
N2 Co1 O2 C6 82.64(9) . . . . ?
O4 Co1 O3 C15 -3.03(8) . . . . ?
O2 Co1 O3 C15 178.96(8) . . . . ?
N1 Co1 O3 C15 87.79(8) . . . . ?
N2 Co1 O3 C15 -92.05(8) . . . . ?
O3 Co1 O4 C20 -0.29(8) . . . . ?
O1 Co1 O4 C20 -179.71(8) . . . . ?
N1 Co1 O4 C20 -88.85(8) . . . . ?
N2 Co1 O4 C20 90.55(8) . . . . ?
O4 Co1 N1 C33 -45.50(11) . . . . ?
O3 Co1 N1 C33 -134.79(11) . . . . ?
O1 Co1 N1 C33 46.24(11) . . . . ?
O2 Co1 N1 C33 131.69(11) . . . . ?
O4 Co1 N1 C29 132.10(11) . . . . ?
O3 Co1 N1 C29 42.81(11) . . . . ?
O1 Co1 N1 C29 -136.16(11) . . . . ?
O2 Co1 N1 C29 -50.71(11) . . . . ?
O4 Co1 N2 C46 -126.80(11) . . . . ?
O3 Co1 N2 C46 -37.50(11) . . . . ?
O1 Co1 N2 C46 141.47(11) . . . . ?
O2 Co1 N2 C46 56.04(11) . . . . ?
O4 Co1 N2 C42 54.28(11) . . . . ?
O3 Co1 N2 C42 143.57(11) . . . . ?
O1 Co1 N2 C42 -37.45(11) . . . . ?
O2 Co1 N2 C42 -122.89(11) . . . . ?
Co1 O1 C1 C2 174.35(10) . . . . ?
Co1 O1 C1 C6 -5.36(14) . . . . ?
O1 C1 C2 C3 -178.50(12) . . . . ?
C6 C1 C2 C3 1.20(19) . . . . ?
C1 C2 C3 C4 -0.51(19) . . . . ?
C1 C2 C3 C7 178.81(12) . . . . ?
C2 C3 C4 C5 -0.7(2) . . . . ?
C7 C3 C4 C5 179.92(12) . . . . ?
C3 C4 C5 C6 1.2(2) . . . . ?
C3 C4 C5 C11 -179.13(12) . . . . ?
Co1 O2 C6 C5 -173.38(10) . . . . ?
Co1 O2 C6 C1 6.17(14) . . . . ?
C4 C5 C6 O2 179.09(12) . . . . ?
C11 C5 C6 O2 -0.6(2) . . . . ?
C4 C5 C6 C1 -0.44(18) . . . . ?
C11 C5 C6 C1 179.86(11) . . . . ?
O1 C1 C6 O2 -0.57(17) . . . . ?
C2 C1 C6 O2 179.71(12) . . . . ?
O1 C1 C6 C5 179.00(11) . . . . ?
C2 C1 C6 C5 -0.72(19) . . . . ?
C2 C3 C7 C10 2.62(18) . . . . ?
C4 C3 C7 C10 -178.07(12) . . . . ?
C2 C3 C7 C9 -117.39(14) . . . . ?
C4 C3 C7 C9 61.92(16) . . . . ?
C2 C3 C7 C8 122.58(14) . . . . ?
C4 C3 C7 C8 -58.11(16) . . . . ?
C4 C5 C11 C13 -0.06(19) . . . . ?
C6 C5 C11 C13 179.61(13) . . . . ?
C4 C5 C11 C14 120.18(14) . . . . ?
C6 C5 C11 C14 -60.15(16) . . . . ?
C4 C5 C11 C12 -119.50(14) . . . . ?
C6 C5 C11 C12 60.17(16) . . . . ?
Co1 O3 C15 C16 -174.69(10) . . . . ?
Co1 O3 C15 C20 5.80(13) . . . . ?
O3 C15 C16 C17 -176.59(12) . . . . ?
C20 C15 C16 C17 2.91(19) . . . . ?
C15 C16 C17 C18 1.15(19) . . . . ?
C15 C16 C17 C21 -178.89(12) . . . . ?
C16 C17 C18 C19 -2.1(2) . . . . ?
C21 C17 C18 C19 177.92(12) . . . . ?
C17 C18 C19 C20 -1.01(19) . . . . ?
C17 C18 C19 C25 178.48(12) . . . . ?
Co1 O4 C20 C19 -176.32(10) . . . . ?
Co1 O4 C20 C15 3.57(13) . . . . ?
C18 C19 C20 O4 -175.02(11) . . . . ?
C25 C19 C20 O4 5.49(19) . . . . ?
C18 C19 C20 C15 5.10(18) . . . . ?
C25 C19 C20 C15 -174.40(12) . . . . ?
O3 C15 C20 O4 -6.50(17) . . . . ?
C16 C15 C20 O4 173.97(11) . . . . ?
O3 C15 C20 C19 173.39(11) . . . . ?
C16 C15 C20 C19 -6.14(19) . . . . ?
C18 C17 C21 C22 125.90(15) . . . . ?
C16 C17 C21 C22 -54.05(17) . . . . ?
C18 C17 C21 C24 5.98(19) . . . . ?
C16 C17 C21 C24 -173.98(14) . . . . ?
C18 C17 C21 C23 -114.26(15) . . . . ?
C16 C17 C21 C23 65.78(16) . . . . ?
C20 C19 C25 C27 176.53(12) . . . . ?
C18 C19 C25 C27 -2.95(18) . . . . ?
C20 C19 C25 C26 -63.55(16) . . . . ?
C18 C19 C25 C26 116.98(14) . . . . ?
C20 C19 C25 C28 56.50(16) . . . . ?
C18 C19 C25 C28 -122.97(13) . . . . ?
C33 N1 C29 C30 0.6(2) . . . . ?
Co1 N1 C29 C30 -177.11(12) . . . . ?
N1 C29 C30 C31 0.1(2) . . . . ?
C29 C30 C31 C32 -0.8(2) . . . . ?
C29 C30 C31 C34 178.84(14) . . . . ?
C30 C31 C32 C33 1.0(2) . . . . ?
C34 C31 C32 C33 -178.67(13) . . . . ?
C29 N1 C33 C32 -0.4(2) . . . . ?
Co1 N1 C33 C32 177.28(11) . . . . ?
C31 C32 C33 N1 -0.4(2) . . . . ?
C32 C31 C34 C35 -179.90(15) . . . . ?
C30 C31 C34 C35 0.4(3) . . . . ?
C31 C34 C35 C36 178.74(14) . . . . ?
C34 C35 C36 C37 179.78(16) . . . . ?
C34 C35 C36 C41 -0.8(3) . . . . ?
C41 C36 C37 C38 -0.2(2) . . . . ?
C35 C36 C37 C38 179.33(14) . . . . ?
C36 C37 C38 C39 0.0(2) . . . . ?
C37 C38 C39 C40 0.0(2) . . . . ?
C38 C39 C40 C41 0.1(2) . . . . ?
C39 C40 C41 C36 -0.2(2) . . . . ?
C37 C36 C41 C40 0.3(2) . . . . ?
C35 C36 C41 C40 -179.21(14) . . . . ?
C46 N2 C42 C43 -2.4(2) . . . . ?
Co1 N2 C42 C43 176.53(11) . . . . ?
N2 C42 C43 C44 0.6(2) . . . . ?
C42 C43 C44 C45 1.9(2) . . . . ?
C42 C43 C44 C47 -176.87(13) . . . . ?
C43 C44 C45 C46 -2.5(2) . . . . ?
C47 C44 C45 C46 176.30(13) . . . . ?
C42 N2 C46 C45 1.8(2) . . . . ?
Co1 N2 C46 C45 -177.18(10) . . . . ?
C44 C45 C46 N2 0.8(2) . . . . ?
C43 C44 C47 C48 12.4(2) . . . . ?
C45 C44 C47 C48 -166.39(15) . . . . ?
C44 C47 C48 C49 177.65(13) . . . . ?
C47 C48 C49 C50 175.05(15) . . . . ?
C47 C48 C49 C54 -5.4(2) . . . . ?
C54 C49 C50 C51 1.1(2) . . . . ?
C48 C49 C50 C51 -179.30(13) . . . . ?
C49 C50 C51 C52 -0.4(2) . . . . ?
C50 C51 C52 C53 -0.5(2) . . . . ?
C51 C52 C53 C54 0.6(2) . . . . ?
C52 C53 C54 C49 0.1(2) . . . . ?
C50 C49 C54 C53 -1.0(2) . . . . ?
C48 C49 C54 C53 179.44(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.051





_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_aw1402_295k
_database_code_depnum_ccdc_archive 'CCDC 1015851'
_audit_update_record             
;
2014-11-07 deposited with the CCDC.
2015-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H62 Co N2 O4'
_chemical_formula_sum            'C54 H62 Co N2 O4'
_chemical_formula_weight         861.99

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           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1


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

_cell_length_a                   10.7956(11)
_cell_length_b                   12.0991(13)
_cell_length_c                   19.834(2)
_cell_angle_alpha                102.162(6)
_cell_angle_beta                 101.446(5)
_cell_angle_gamma                104.036(5)
_cell_volume                     2370.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      26.85

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             918
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2008'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 83.33
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            75041
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.09
_diffrn_reflns_theta_max         27.66
_reflns_number_total             10996
_reflns_number_gt                6741
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'

_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)+(0.0600P)²+0.5241P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10996
_refine_ls_number_parameters     832
_refine_ls_number_restraints     900
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1315
_refine_ls_wR_factor_gt          0.1102
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.003
_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 0.49607(2) 0.49910(2) 0.251315(13) 0.03552(9) Uani 1 1 d . . .
O1 O 0.43979(11) 0.58602(10) 0.18784(6) 0.0402(3) Uani 1 1 d . B .
O2 O 0.63735(11) 0.63997(10) 0.29946(6) 0.0381(3) Uani 1 1 d . B .
O3 O 0.55390(11) 0.41685(10) 0.31484(6) 0.0405(3) Uani 1 1 d . B .
O4 O 0.35663(11) 0.36229(10) 0.20199(6) 0.0380(3) Uani 1 1 d . B .
C1 C 0.52437(16) 0.69102(15) 0.20383(9) 0.0343(4) Uani 1 1 d . . .
C2 C 0.51310(17) 0.77162(15) 0.16336(9) 0.0382(4) Uani 1 1 d . B .
H2A H 0.4415 0.7505 0.1219 0.046 Uiso 1 1 calc R . .
C3 C 0.60502(16) 0.88097(15) 0.18329(9) 0.0358(4) Uani 1 1 d . . .
C4 C 0.71090(17) 0.91006(15) 0.24591(10) 0.0378(4) Uani 1 1 d . B .
H4A H 0.7741 0.9860 0.2592 0.045 Uiso 1 1 calc R . .
C5 C 0.72791(16) 0.83610(15) 0.28837(9) 0.0349(4) Uani 1 1 d . . .
C6 C 0.63346(16) 0.72165(15) 0.26658(9) 0.0327(4) Uani 1 1 d . B .
C7 C 0.59833(18) 0.97158(17) 0.14024(10) 0.0424(4) Uani 1 1 d . B .
C8 C 0.6078(3) 1.0911(2) 0.18886(14) 0.0803(8) Uani 1 1 d . . .
H8A H 0.6909 1.1191 0.2267 0.120 Uiso 1 1 calc R B .
H8B H 0.5329 1.0823 0.2103 0.120 Uiso 1 1 calc R . .
H8C H 0.6058 1.1485 0.1607 0.120 Uiso 1 1 calc R . .
C9 C 0.7101(3) 0.9837(3) 0.10464(17) 0.0977(11) Uani 1 1 d . . .
H9A H 0.7022 0.9066 0.0733 0.147 Uiso 1 1 calc R B .
H9B H 0.7948 1.0120 0.1412 0.147 Uiso 1 1 calc R . .
H9C H 0.7058 1.0405 0.0762 0.147 Uiso 1 1 calc R . .
C10 C 0.4683(2) 0.9345(2) 0.08281(15) 0.0817(8) Uani 1 1 d . . .
H10A H 0.4583 0.8583 0.0497 0.123 Uiso 1 1 calc R B .
H10B H 0.4682 0.9945 0.0565 0.123 Uiso 1 1 calc R . .
H10C H 0.3947 0.9267 0.1052 0.123 Uiso 1 1 calc R . .
C11 C 0.84073(17) 0.87185(16) 0.35600(10) 0.0419(4) Uani 1 1 d . B .
C12 C 0.92859(19) 0.79024(19) 0.34802(12) 0.0575(6) Uani 1 1 d . . .
H12A H 0.9651 0.7967 0.3071 0.086 Uiso 1 1 calc R B .
H12B H 0.8758 0.7082 0.3403 0.086 Uiso 1 1 calc R . .
H12C H 1.0011 0.8136 0.3916 0.086 Uiso 1 1 calc R . .
C13 C 0.9270(2) 0.99929(19) 0.37096(13) 0.0741(8) Uani 1 1 d . . .
H13A H 0.8726 1.0530 0.3764 0.111 Uiso 1 1 calc R B .
H13B H 0.9661 1.0072 0.3310 0.111 Uiso 1 1 calc R . .
H13C H 0.9976 1.0194 0.4150 0.111 Uiso 1 1 calc R . .
C14 C 0.7848(2) 0.8620(2) 0.42044(11) 0.0636(6) Uani 1 1 d . . .
H14A H 0.7286 0.9141 0.4258 0.095 Uiso 1 1 calc R B .
H14B H 0.8578 0.8855 0.4638 0.095 Uiso 1 1 calc R . .
H14C H 0.7321 0.7800 0.4130 0.095 Uiso 1 1 calc R . .
C15 C 0.46756(16) 0.30835(15) 0.29766(9) 0.0334(4) Uani 1 1 d . . .
C16 C 0.47888(17) 0.22908(16) 0.33804(9) 0.0375(4) Uani 1 1 d . B .
H16A H 0.5484 0.2520 0.3806 0.045 Uiso 1 1 calc R . .
C17 C 0.38947(17) 0.11636(15) 0.31682(9) 0.0356(4) Uani 1 1 d . . .
C18 C 0.28855(16) 0.08603(15) 0.25358(10) 0.0371(4) Uani 1 1 d . B .
H18A H 0.2275 0.0088 0.2387 0.045 Uiso 1 1 calc R . .
C19 C 0.27269(15) 0.16253(15) 0.21127(9) 0.0335(4) Uani 1 1 d . . .
C20 C 0.36238(16) 0.27720(15) 0.23526(9) 0.0322(4) Uani 1 1 d . B .
C21 C 0.39827(18) 0.02804(17) 0.36146(10) 0.0432(4) Uani 1 1 d . A .
C22 C 0.5280(10) 0.0696(9) 0.4226(5) 0.084(3) Uani 0.515(10) 1 d PU A 1
H22A H 0.6008 0.0553 0.4029 0.127 Uiso 0.515(10) 1 calc PR A 1
H22B H 0.5167 0.0255 0.4582 0.127 Uiso 0.515(10) 1 calc PR A 1
H22C H 0.5484 0.1544 0.4453 0.127 Uiso 0.515(10) 1 calc PR A 1
C23 C 0.2839(9) 0.0040(8) 0.3934(6) 0.082(2) Uani 0.515(10) 1 d PU A 1
H23A H 0.2184 -0.0709 0.3644 0.122 Uiso 0.515(10) 1 calc PR A 1
H23B H 0.2435 0.0684 0.3945 0.122 Uiso 0.515(10) 1 calc PR A 1
H23C H 0.3148 -0.0013 0.4422 0.122 Uiso 0.515(10) 1 calc PR A 1
C24 C 0.4010(10) -0.0918(7) 0.3139(5) 0.075(2) Uani 0.515(10) 1 d PU A 1
H24A H 0.4552 -0.0758 0.2809 0.113 Uiso 0.515(10) 1 calc PR A 1
H24B H 0.3107 -0.1389 0.2866 0.113 Uiso 0.515(10) 1 calc PR A 1
H24C H 0.4389 -0.1357 0.3445 0.113 Uiso 0.515(10) 1 calc PR A 1
C22A C 0.5381(9) 0.0362(10) 0.3901(6) 0.079(3) Uani 0.485(10) 1 d PU A 2
H22D H 0.5752 0.0092 0.3506 0.119 Uiso 0.485(10) 1 calc PR A 2
H22E H 0.5439 -0.0137 0.4229 0.119 Uiso 0.485(10) 1 calc PR A 2
H22F H 0.5881 0.1186 0.4158 0.119 Uiso 0.485(10) 1 calc PR A 2
C23A C 0.3377(11) 0.0676(9) 0.4237(5) 0.079(2) Uani 0.485(10) 1 d PU A 2
H23D H 0.2432 0.0564 0.4046 0.119 Uiso 0.485(10) 1 calc PR A 2
H23E H 0.3826 0.1514 0.4483 0.119 Uiso 0.485(10) 1 calc PR A 2
H23F H 0.3489 0.0200 0.4575 0.119 Uiso 0.485(10) 1 calc PR A 2
C24A C 0.3267(12) -0.0953(7) 0.3194(5) 0.096(3) Uani 0.485(10) 1 d PU A 2
H24D H 0.3683 -0.1183 0.2812 0.144 Uiso 0.485(10) 1 calc PR A 2
H24E H 0.2343 -0.1015 0.2985 0.144 Uiso 0.485(10) 1 calc PR A 2
H24F H 0.3301 -0.1479 0.3508 0.144 Uiso 0.485(10) 1 calc PR A 2
C25 C 0.16370(17) 0.12528(16) 0.14147(10) 0.0412(4) Uani 1 1 d . B .
C26 C 0.07028(18) 0.20212(19) 0.14758(12) 0.0558(5) Uani 1 1 d . . .
H26A H 0.0302 0.1920 0.1869 0.084 Uiso 1 1 calc R B .
H26B H 0.0006 0.1781 0.1028 0.084 Uiso 1 1 calc R . .
H26C H 0.1204 0.2855 0.1569 0.084 Uiso 1 1 calc R . .
C27 C 0.0812(2) -0.00434(18) 0.12356(13) 0.0702(7) Uani 1 1 d . . .
H27A H 0.1390 -0.0552 0.1193 0.105 Uiso 1 1 calc R B .
H27B H 0.0136 -0.0248 0.0782 0.105 Uiso 1 1 calc R . .
H27C H 0.0383 -0.0161 0.1617 0.105 Uiso 1 1 calc R . .
C28 C 0.2251(2) 0.1410(2) 0.07930(10) 0.0582(6) Uani 1 1 d . . .
H28A H 0.2849 0.0920 0.0751 0.087 Uiso 1 1 calc R B .
H28B H 0.2749 0.2243 0.0884 0.087 Uiso 1 1 calc R . .
H28C H 0.1547 0.1167 0.0347 0.087 Uiso 1 1 calc R . .
N1 N 0.3877(5) 0.5491(8) 0.3112(2) 0.0407(8) Uani 0.854(3) 1 d PDU B 1
C29 C 0.4314(4) 0.5807(5) 0.3828(2) 0.0503(10) Uani 0.854(3) 1 d PDU B 1
H29A H 0.5199 0.5842 0.4037 0.060 Uiso 0.854(3) 1 calc PR B 1
C30 C 0.3542(3) 0.6083(4) 0.42710(18) 0.0562(9) Uani 0.854(3) 1 d PDU B 1
H30A H 0.3891 0.6282 0.4775 0.067 Uiso 0.854(3) 1 calc PR B 1
C31 C 0.2254(3) 0.6075(3) 0.39893(17) 0.0466(7) Uani 0.854(3) 1 d PDU B 1
C32 C 0.1829(3) 0.5785(3) 0.32448(16) 0.0504(8) Uani 0.854(3) 1 d PDU B 1
H32A H 0.0963 0.5782 0.3022 0.060 Uiso 0.854(3) 1 calc PR B 1
C33 C 0.2650(4) 0.5505(6) 0.28286(17) 0.0461(8) Uani 0.854(3) 1 d PDU B 1
H33A H 0.2334 0.5315 0.2323 0.055 Uiso 0.854(3) 1 calc PR B 1
C34 C 0.1339(3) 0.6312(2) 0.44159(15) 0.0550(7) Uani 0.854(3) 1 d PDU B 1
H34A H 0.0518 0.6369 0.4168 0.066 Uiso 0.854(3) 1 calc PR B 1
C35 C 0.1542(3) 0.6453(2) 0.51076(15) 0.0576(7) Uani 0.854(3) 1 d PDU B 1
H35A H 0.2372 0.6413 0.5355 0.069 Uiso 0.854(3) 1 calc PR B 1
C36 C 0.0624(3) 0.6666(3) 0.55399(18) 0.0551(7) Uani 0.854(3) 1 d PDU B 1
C37 C 0.1053(3) 0.6860(3) 0.62771(17) 0.0656(8) Uani 0.854(3) 1 d PDU B 1
H37A H 0.1920 0.6848 0.6486 0.079 Uiso 0.854(3) 1 calc PR B 1
C38 C 0.0227(4) 0.7067(4) 0.67041(19) 0.0738(10) Uani 0.854(3) 1 d PDU B 1
H38A H 0.0531 0.7193 0.7206 0.089 Uiso 0.854(3) 1 calc PR B 1
C39 C -0.1019(4) 0.7093(4) 0.6422(2) 0.0698(10) Uani 0.854(3) 1 d PDU B 1
H39A H -0.1574 0.7246 0.6724 0.084 Uiso 0.854(3) 1 calc PR B 1
C40 C -0.1467(4) 0.6896(3) 0.5691(2) 0.0690(9) Uani 0.854(3) 1 d PDU B 1
H40A H -0.2337 0.6906 0.5488 0.083 Uiso 0.854(3) 1 calc PR B 1
C41 C -0.0645(3) 0.6683(3) 0.52530(18) 0.0619(8) Uani 0.854(3) 1 d PDU B 1
H41A H -0.0958 0.6547 0.4751 0.074 Uiso 0.854(3) 1 calc PR B 1
N1A N 0.396(3) 0.550(5) 0.3225(14) 0.039(3) Uani 0.146(3) 1 d PDU B 2
C29A C 0.455(2) 0.568(3) 0.3910(13) 0.047(3) Uani 0.146(3) 1 d PDU B 2
H29B H 0.5386 0.5540 0.4044 0.056 Uiso 0.146(3) 1 calc PR B 2
C30A C 0.3944(19) 0.606(3) 0.4423(11) 0.056(3) Uani 0.146(3) 1 d PDU B 2
H30B H 0.4415 0.6306 0.4913 0.067 Uiso 0.146(3) 1 calc PR B 2
C31A C 0.2659(18) 0.610(2) 0.4232(9) 0.049(3) Uani 0.146(3) 1 d PDU B 2
C32A C 0.208(2) 0.593(2) 0.3516(10) 0.046(3) Uani 0.146(3) 1 d PDU B 2
H32B H 0.1256 0.6082 0.3370 0.056 Uiso 0.146(3) 1 calc PR B 2
C33A C 0.272(3) 0.553(4) 0.3016(11) 0.048(3) Uani 0.146(3) 1 d PDU B 2
H33B H 0.2272 0.5284 0.2521 0.058 Uiso 0.146(3) 1 calc PR B 2
C34A C 0.1945(14) 0.6434(16) 0.4768(10) 0.056(3) Uani 0.146(3) 1 d PDU B 2
H34B H 0.2485 0.6815 0.5241 0.067 Uiso 0.146(3) 1 calc PR B 2
C35A C 0.0664(13) 0.6277(13) 0.4687(8) 0.053(2) Uani 0.146(3) 1 d PDU B 2
H35B H 0.0136 0.5990 0.4207 0.064 Uiso 0.146(3) 1 calc PR B 2
C36A C -0.0057(17) 0.6481(18) 0.5229(9) 0.057(3) Uani 0.146(3) 1 d PDU B 2
C37A C 0.0606(19) 0.682(2) 0.5954(10) 0.064(3) Uani 0.146(3) 1 d PDU B 2
H37B H 0.1523 0.6912 0.6120 0.076 Uiso 0.146(3) 1 calc PR B 2
C38A C -0.021(2) 0.703(3) 0.6430(10) 0.070(3) Uani 0.146(3) 1 d PDU B 2
H38B H 0.0166 0.7216 0.6931 0.083 Uiso 0.146(3) 1 calc PR B 2
C39A C -0.150(2) 0.695(3) 0.6180(11) 0.064(3) Uani 0.146(3) 1 d PDU B 2
H39B H -0.1996 0.7165 0.6508 0.077 Uiso 0.146(3) 1 calc PR B 2
C40A C -0.2104(18) 0.6581(19) 0.5463(10) 0.068(3) Uani 0.146(3) 1 d PDU B 2
H40B H -0.3026 0.6467 0.5297 0.082 Uiso 0.146(3) 1 calc PR B 2
C41A C -0.1381(17) 0.6372(16) 0.4985(10) 0.065(3) Uani 0.146(3) 1 d PDU B 2
H41B H -0.1788 0.6152 0.4486 0.078 Uiso 0.146(3) 1 calc PR B 2
N2 N 0.6028(6) 0.4473(8) 0.1915(2) 0.0405(9) Uani 0.854(3) 1 d PDU B 1
C42 C 0.5620(4) 0.4206(8) 0.1198(3) 0.0513(9) Uani 0.854(3) 1 d PDU B 1
H42A H 0.4761 0.4230 0.0986 0.062 Uiso 0.854(3) 1 calc PR B 1
C43 C 0.6390(3) 0.3899(4) 0.07591(19) 0.0534(9) Uani 0.854(3) 1 d PDU B 1
H43A H 0.6047 0.3694 0.0255 0.064 Uiso 0.854(3) 1 calc PR B 1
C44 C 0.7668(3) 0.3885(3) 0.10475(17) 0.0471(7) Uani 0.854(3) 1 d PDU B 1
C45 C 0.8071(4) 0.4141(4) 0.17923(16) 0.0507(8) Uani 0.854(3) 1 d PDU B 1
H45A H 0.8924 0.4119 0.2019 0.061 Uiso 0.854(3) 1 calc PR B 1
C46 C 0.7241(5) 0.4426(6) 0.2200(2) 0.0464(8) Uani 0.854(3) 1 d PDU B 1
H46A H 0.7541 0.4596 0.2705 0.056 Uiso 0.854(3) 1 calc PR B 1
C47 C 0.8588(3) 0.3657(2) 0.06245(15) 0.0546(7) Uani 0.854(3) 1 d PDU B 1
H47A H 0.9384 0.3549 0.0866 0.066 Uiso 0.854(3) 1 calc PR B 1
C48 C 0.8415(3) 0.3588(2) -0.00669(14) 0.0548(7) Uani 0.854(3) 1 d PDU B 1
H48A H 0.7605 0.3672 -0.0308 0.066 Uiso 0.854(3) 1 calc PR B 1
C49 C 0.9339(3) 0.3397(2) -0.04952(17) 0.0523(7) Uani 0.854(3) 1 d PDU B 1
C50 C 0.8949(3) 0.3267(3) -0.12262(17) 0.0653(8) Uani 0.854(3) 1 d PDU B 1
H50A H 0.8097 0.3309 -0.1436 0.078 Uiso 0.854(3) 1 calc PR B 1
C51 C 0.9785(4) 0.3079(4) -0.16474(19) 0.0711(10) Uani 0.854(3) 1 d PDU B 1
H51A H 0.9503 0.2995 -0.2145 0.085 Uiso 0.854(3) 1 calc PR B 1
C52 C 1.1010(4) 0.3009(4) -0.1363(2) 0.0674(10) Uani 0.854(3) 1 d PDU B 1
H52A H 1.1577 0.2874 -0.1662 0.081 Uiso 0.854(3) 1 calc PR B 1
C53 C 1.1424(3) 0.3136(3) -0.06402(19) 0.0660(8) Uani 0.854(3) 1 d PDU B 1
H53A H 1.2277 0.3087 -0.0439 0.079 Uiso 0.854(3) 1 calc PR B 1
C54 C 1.0598(3) 0.3335(3) -0.02059(17) 0.0602(8) Uani 0.854(3) 1 d PDU B 1
H54A H 1.0892 0.3430 0.0293 0.072 Uiso 0.854(3) 1 calc PR B 1
N2A N 0.602(3) 0.451(5) 0.1827(15) 0.040(3) Uani 0.146(3) 1 d PDU B 2
C42A C 0.537(3) 0.416(5) 0.1134(15) 0.045(3) Uani 0.146(3) 1 d PDU B 2
H42B H 0.4439 0.4026 0.0996 0.054 Uiso 0.146(3) 1 calc PR B 2
C43A C 0.605(2) 0.398(3) 0.0619(12) 0.053(3) Uani 0.146(3) 1 d PDU B 2
H43B H 0.5640 0.3899 0.0134 0.064 Uiso 0.146(3) 1 calc PR B 2
C44A C 0.7319(19) 0.391(2) 0.0819(9) 0.048(3) Uani 0.146(3) 1 d PDU B 2
C45A C 0.788(2) 0.409(2) 0.1531(10) 0.044(3) Uani 0.146(3) 1 d PDU B 2
H45B H 0.8717 0.3964 0.1677 0.053 Uiso 0.146(3) 1 calc PR B 2
C46A C 0.725(3) 0.446(4) 0.2041(12) 0.046(3) Uani 0.146(3) 1 d PDU B 2
H46B H 0.7685 0.4671 0.2536 0.055 Uiso 0.146(3) 1 calc PR B 2
C47A C 0.8045(15) 0.3612(17) 0.0285(10) 0.059(3) Uani 0.146(3) 1 d PDU B 2
H47B H 0.7508 0.3297 -0.0193 0.070 Uiso 0.146(3) 1 calc PR B 2
C48A C 0.9280(13) 0.3702(13) 0.0352(8) 0.055(2) Uani 0.146(3) 1 d PDU B 2
H48B H 0.9812 0.3926 0.0830 0.067 Uiso 0.146(3) 1 calc PR B 2
C49A C 0.9988(17) 0.3506(18) -0.0208(9) 0.052(3) Uani 0.146(3) 1 d PDU B 2
C50A C 0.9406(18) 0.324(2) -0.0927(10) 0.062(3) Uani 0.146(3) 1 d PDU B 2
H50B H 0.8510 0.3220 -0.1097 0.075 Uiso 0.146(3) 1 calc PR B 2
C51A C 1.019(2) 0.301(3) -0.1411(10) 0.067(3) Uani 0.146(3) 1 d PDU B 2
H51B H 0.9802 0.2767 -0.1913 0.080 Uiso 0.146(3) 1 calc PR B 2
C52A C 1.149(2) 0.314(3) -0.1146(11) 0.062(3) Uani 0.146(3) 1 d PDU B 2
H52B H 1.2016 0.3036 -0.1470 0.074 Uiso 0.146(3) 1 calc PR B 2
C53A C 1.2069(18) 0.3420(19) -0.0423(10) 0.065(3) Uani 0.146(3) 1 d PDU B 2
H53B H 1.2974 0.3473 -0.0253 0.078 Uiso 0.146(3) 1 calc PR B 2
C54A C 1.1326(17) 0.3617(17) 0.0038(10) 0.064(3) Uani 0.146(3) 1 d PDU B 2
H54B H 1.1723 0.3835 0.0537 0.077 Uiso 0.146(3) 1 calc PR B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 1.8667(12) . ?
Co1 O4 1.8674(12) . ?
Co1 O2 1.9022(12) . ?
Co1 O1 1.9038(12) . ?
Co1 N2 1.925(5) . ?
Co1 N1 1.933(5) . ?
Co1 N2A 2.02(3) . ?
Co1 N1A 2.03(2) . ?
O1 C1 1.3041(19) . ?
O2 C6 1.2978(19) . ?
O3 C15 1.3417(19) . ?
O4 C20 1.3417(19) . ?
C1 C2 1.400(2) . ?
C1 C6 1.444(2) . ?
C2 C3 1.371(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.425(2) . ?
C3 C7 1.531(2) . ?
C4 C5 1.371(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.425(2) . ?
C5 C11 1.524(2) . ?
C7 C9 1.507(3) . ?
C7 C10 1.521(3) . ?
C7 C8 1.527(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.528(3) . ?
C11 C12 1.532(3) . ?
C11 C14 1.533(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.385(2) . ?
C15 C20 1.415(2) . ?
C16 C17 1.388(2) . ?
C16 H16A 0.9500 . ?
C17 C18 1.402(2) . ?
C17 C21 1.533(2) . ?
C18 C19 1.392(2) . ?
C18 H18A 0.9500 . ?
C19 C20 1.406(2) . ?
C19 C25 1.529(2) . ?
C21 C22A 1.475(9) . ?
C21 C24A 1.476(9) . ?
C21 C23 1.490(7) . ?
C21 C23A 1.550(8) . ?
C21 C22 1.553(9) . ?
C21 C24 1.565(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25 C27 1.530(3) . ?
C25 C26 1.534(3) . ?
C25 C28 1.536(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N1 C33 1.338(4) . ?
N1 C29 1.343(4) . ?
C29 C30 1.371(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.388(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.396(4) . ?
C31 C34 1.463(3) . ?
C32 C33 1.379(4) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C35 1.313(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.467(4) . ?
C35 H35A 0.9500 . ?
C36 C41 1.382(4) . ?
C36 C37 1.393(4) . ?
C37 C38 1.377(4) . ?
C37 H37A 0.9500 . ?
C38 C39 1.361(5) . ?
C38 H38A 0.9500 . ?
C39 C40 1.384(5) . ?
C39 H39A 0.9500 . ?
C40 C41 1.390(4) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
N1A C29A 1.330(16) . ?
N1A C33A 1.332(16) . ?
C29A C30A 1.378(16) . ?
C29A H29B 0.9500 . ?
C30A C31A 1.378(15) . ?
C30A H30B 0.9500 . ?
C31A C32A 1.383(15) . ?
C31A C34A 1.477(14) . ?
C32A C33A 1.389(16) . ?
C32A H32B 0.9500 . ?
C33A H33B 0.9500 . ?
C34A C35A 1.320(14) . ?
C34A H34B 0.9500 . ?
C35A C36A 1.461(14) . ?
C35A H35B 0.9500 . ?
C36A C41A 1.379(16) . ?
C36A C37A 1.397(16) . ?
C37A C38A 1.435(16) . ?
C37A H37B 0.9500 . ?
C38A C39A 1.364(17) . ?
C38A H38B 0.9500 . ?
C39A C40A 1.367(16) . ?
C39A H39B 0.9500 . ?
C40A C41A 1.364(15) . ?
C40A H40B 0.9500 . ?
C41A H41B 0.9500 . ?
N2 C46 1.340(4) . ?
N2 C42 1.345(4) . ?
C42 C43 1.374(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.390(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.398(4) . ?
C44 C47 1.461(3) . ?
C45 C46 1.377(4) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 C48 1.329(4) . ?
C47 H47A 0.9500 . ?
C48 C49 1.461(3) . ?
C48 H48A 0.9500 . ?
C49 C50 1.391(4) . ?
C49 C54 1.393(4) . ?
C50 C51 1.372(4) . ?
C50 H50A 0.9500 . ?
C51 C52 1.361(5) . ?
C51 H51A 0.9500 . ?
C52 C53 1.378(5) . ?
C52 H52A 0.9500 . ?
C53 C54 1.384(4) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
N2A C46A 1.333(16) . ?
N2A C42A 1.338(16) . ?
C42A C43A 1.380(16) . ?
C42A H42B 0.9500 . ?
C43A C44A 1.379(15) . ?
C43A H43B 0.9500 . ?
C44A C45A 1.372(15) . ?
C44A C47A 1.474(14) . ?
C45A C46A 1.386(16) . ?
C45A H45B 0.9500 . ?
C46A H46B 0.9500 . ?
C47A C48A 1.288(14) . ?
C47A H47B 0.9500 . ?
C48A C49A 1.479(14) . ?
C48A H48B 0.9500 . ?
C49A C50A 1.374(16) . ?
C49A C54A 1.393(16) . ?
C50A C51A 1.427(16) . ?
C50A H50B 0.9500 . ?
C51A C52A 1.354(16) . ?
C51A H51B 0.9500 . ?
C52A C53A 1.378(16) . ?
C52A H52B 0.9500 . ?
C53A C54A 1.352(15) . ?
C53A H53B 0.9500 . ?
C54A H54B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 O4 88.45(5) . . ?
O3 Co1 O2 92.95(5) . . ?
O4 Co1 O2 178.53(5) . . ?
O3 Co1 O1 178.77(5) . . ?
O4 Co1 O1 92.76(5) . . ?
O2 Co1 O1 85.84(5) . . ?
O3 Co1 N2 90.0(2) . . ?
O4 Co1 N2 89.6(2) . . ?
O2 Co1 N2 89.9(2) . . ?
O1 Co1 N2 90.2(2) . . ?
O3 Co1 N1 89.6(2) . . ?
O4 Co1 N1 89.8(2) . . ?
O2 Co1 N1 90.7(2) . . ?
O1 Co1 N1 90.2(2) . . ?
N2 Co1 N1 179.3(4) . . ?
O3 Co1 N2A 94.7(13) . . ?
O4 Co1 N2A 89.4(15) . . ?
O2 Co1 N2A 90.0(15) . . ?
O1 Co1 N2A 85.5(13) . . ?
N2 Co1 N2A 4.7(14) . . ?
N1 Co1 N2A 175.6(11) . . ?
O3 Co1 N1A 84.5(12) . . ?
O4 Co1 N1A 92.3(14) . . ?
O2 Co1 N1A 88.3(14) . . ?
O1 Co1 N1A 95.2(12) . . ?
N2 Co1 N1A 174.2(9) . . ?
N1 Co1 N1A 5.8(9) . . ?
N2A Co1 N1A 178.1(16) . . ?
C1 O1 Co1 110.49(11) . . ?
C6 O2 Co1 111.14(10) . . ?
C15 O3 Co1 109.14(10) . . ?
C20 O4 Co1 109.62(10) . . ?
O1 C1 C2 123.12(16) . . ?
O1 C1 C6 116.44(15) . . ?
C2 C1 C6 120.43(15) . . ?
C3 C2 C1 120.26(16) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C2 C3 C4 118.43(16) . . ?
C2 C3 C7 122.29(16) . . ?
C4 C3 C7 119.28(15) . . ?
C5 C4 C3 124.58(16) . . ?
C5 C4 H4A 117.7 . . ?
C3 C4 H4A 117.7 . . ?
C4 C5 C6 116.72(16) . . ?
C4 C5 C11 122.91(15) . . ?
C6 C5 C11 120.36(15) . . ?
O2 C6 C5 124.56(15) . . ?
O2 C6 C1 115.90(15) . . ?
C5 C6 C1 119.54(15) . . ?
C9 C7 C10 108.5(2) . . ?
C9 C7 C8 110.4(2) . . ?
C10 C7 C8 106.5(2) . . ?
C9 C7 C3 108.78(16) . . ?
C10 C7 C3 112.08(16) . . ?
C8 C7 C3 110.55(16) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 C13 111.78(16) . . ?
C5 C11 C12 109.71(16) . . ?
C13 C11 C12 108.20(17) . . ?
C5 C11 C14 109.90(15) . . ?
C13 C11 C14 107.99(18) . . ?
C12 C11 C14 109.19(17) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 C16 122.68(15) . . ?
O3 C15 C20 116.71(15) . . ?
C16 C15 C20 120.60(15) . . ?
C15 C16 C17 120.56(16) . . ?
C15 C16 H16A 119.7 . . ?
C17 C16 H16A 119.7 . . ?
C16 C17 C18 117.88(16) . . ?
C16 C17 C21 121.48(16) . . ?
C18 C17 C21 120.63(15) . . ?
C19 C18 C17 123.77(16) . . ?
C19 C18 H18A 118.1 . . ?
C17 C18 H18A 118.1 . . ?
C18 C19 C20 117.02(15) . . ?
C18 C19 C25 122.35(15) . . ?
C20 C19 C25 120.62(15) . . ?
O4 C20 C19 124.03(15) . . ?
O4 C20 C15 115.90(15) . . ?
C19 C20 C15 120.07(15) . . ?
C22A C21 C24A 108.5(5) . . ?
C22A C21 C23 130.4(5) . . ?
C24A C21 C23 79.5(4) . . ?
C22A C21 C17 109.7(4) . . ?
C24A C21 C17 112.3(4) . . ?
C23 C21 C17 111.6(3) . . ?
C22A C21 C23A 109.9(5) . . ?
C24A C21 C23A 111.3(4) . . ?
C17 C21 C23A 105.1(3) . . ?
C24A C21 C22 126.2(5) . . ?
C23 C21 C22 108.4(5) . . ?
C17 C21 C22 113.0(4) . . ?
C23A C21 C22 82.9(5) . . ?
C22A C21 C24 80.8(5) . . ?
C23 C21 C24 108.6(4) . . ?
C17 C21 C24 110.2(3) . . ?
C23A C21 C24 136.8(4) . . ?
C22 C21 C24 104.7(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C22A H22D 109.5 . . ?
C21 C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C21 C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21 C23A H23D 109.5 . . ?
C21 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C21 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C21 C24A H24D 109.5 . . ?
C21 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C21 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C19 C25 C27 112.17(15) . . ?
C19 C25 C26 109.66(15) . . ?
C27 C25 C26 108.04(16) . . ?
C19 C25 C28 109.94(14) . . ?
C27 C25 C28 107.88(17) . . ?
C26 C25 C28 109.09(16) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C33 N1 C29 117.5(3) . . ?
C33 N1 Co1 121.2(3) . . ?
C29 N1 Co1 121.3(3) . . ?
N1 C29 C30 123.0(3) . . ?
N1 C29 H29A 118.5 . . ?
C30 C29 H29A 118.5 . . ?
C29 C30 C31 120.5(3) . . ?
C29 C30 H30A 119.8 . . ?
C31 C30 H30A 119.8 . . ?
C30 C31 C32 115.8(3) . . ?
C30 C31 C34 124.5(3) . . ?
C32 C31 C34 119.6(3) . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32A 119.6 . . ?
C31 C32 H32A 119.6 . . ?
N1 C33 C32 122.2(3) . . ?
N1 C33 H33A 118.9 . . ?
C32 C33 H33A 118.9 . . ?
C35 C34 C31 126.3(3) . . ?
C35 C34 H34A 116.9 . . ?
C31 C34 H34A 116.9 . . ?
C34 C35 C36 126.9(3) . . ?
C34 C35 H35A 116.5 . . ?
C36 C35 H35A 116.5 . . ?
C41 C36 C37 118.4(3) . . ?
C41 C36 C35 123.3(3) . . ?
C37 C36 C35 118.3(3) . . ?
C38 C37 C36 120.3(3) . . ?
C38 C37 H37A 119.8 . . ?
C36 C37 H37A 119.8 . . ?
C39 C38 C37 121.3(3) . . ?
C39 C38 H38A 119.4 . . ?
C37 C38 H38A 119.4 . . ?
C38 C39 C40 119.3(3) . . ?
C38 C39 H39A 120.3 . . ?
C40 C39 H39A 120.3 . . ?
C39 C40 C41 120.0(3) . . ?
C39 C40 H40A 120.0 . . ?
C41 C40 H40A 120.0 . . ?
C36 C41 C40 120.7(3) . . ?
C36 C41 H41A 119.6 . . ?
C40 C41 H41A 119.6 . . ?
C29A N1A C33A 121.8(19) . . ?
C29A N1A Co1 116.1(17) . . ?
C33A N1A Co1 121.8(17) . . ?
N1A C29A C30A 118.9(18) . . ?
N1A C29A H29B 120.5 . . ?
C30A C29A H29B 120.5 . . ?
C29A C30A C31A 120.8(16) . . ?
C29A C30A H30B 119.6 . . ?
C31A C30A H30B 119.6 . . ?
C30A C31A C32A 118.0(14) . . ?
C30A C31A C34A 122.3(15) . . ?
C32A C31A C34A 119.5(15) . . ?
C31A C32A C33A 118.6(15) . . ?
C31A C32A H32B 120.7 . . ?
C33A C32A H32B 120.7 . . ?
N1A C33A C32A 120.3(17) . . ?
N1A C33A H33B 119.8 . . ?
C32A C33A H33B 119.8 . . ?
C35A C34A C31A 129.5(16) . . ?
C35A C34A H34B 115.2 . . ?
C31A C34A H34B 115.2 . . ?
C34A C35A C36A 129.4(16) . . ?
C34A C35A H35B 115.3 . . ?
C36A C35A H35B 115.3 . . ?
C41A C36A C37A 123.0(13) . . ?
C41A C36A C35A 116.8(14) . . ?
C37A C36A C35A 120.2(15) . . ?
C36A C37A C38A 114.6(15) . . ?
C36A C37A H37B 122.7 . . ?
C38A C37A H37B 122.7 . . ?
C39A C38A C37A 121.5(16) . . ?
C39A C38A H38B 119.2 . . ?
C37A C38A H38B 119.2 . . ?
C38A C39A C40A 120.7(17) . . ?
C38A C39A H39B 119.6 . . ?
C40A C39A H39B 119.6 . . ?
C41A C40A C39A 120.1(16) . . ?
C41A C40A H40B 120.0 . . ?
C39A C40A H40B 120.0 . . ?
C40A C41A C36A 119.7(15) . . ?
C40A C41A H41B 120.1 . . ?
C36A C41A H41B 120.1 . . ?
C46 N2 C42 117.3(4) . . ?
C46 N2 Co1 121.0(3) . . ?
C42 N2 Co1 121.7(3) . . ?
N2 C42 C43 123.0(4) . . ?
N2 C42 H42A 118.5 . . ?
C43 C42 H42A 118.5 . . ?
C42 C43 C44 120.4(3) . . ?
C42 C43 H43A 119.8 . . ?
C44 C43 H43A 119.8 . . ?
C43 C44 C45 116.0(3) . . ?
C43 C44 C47 124.1(3) . . ?
C45 C44 C47 119.8(3) . . ?
C46 C45 C44 120.4(3) . . ?
C46 C45 H45A 119.8 . . ?
C44 C45 H45A 119.8 . . ?
N2 C46 C45 122.8(3) . . ?
N2 C46 H46A 118.6 . . ?
C45 C46 H46A 118.6 . . ?
C48 C47 C44 126.0(3) . . ?
C48 C47 H47A 117.0 . . ?
C44 C47 H47A 117.0 . . ?
C47 C48 C49 126.9(3) . . ?
C47 C48 H48A 116.6 . . ?
C49 C48 H48A 116.6 . . ?
C50 C49 C54 118.1(3) . . ?
C50 C49 C48 118.9(3) . . ?
C54 C49 C48 123.1(3) . . ?
C51 C50 C49 120.6(3) . . ?
C51 C50 H50A 119.7 . . ?
C49 C50 H50A 119.7 . . ?
C52 C51 C50 121.1(3) . . ?
C52 C51 H51A 119.5 . . ?
C50 C51 H51A 119.5 . . ?
C51 C52 C53 119.6(3) . . ?
C51 C52 H52A 120.2 . . ?
C53 C52 H52A 120.2 . . ?
C52 C53 C54 120.2(3) . . ?
C52 C53 H53A 119.9 . . ?
C54 C53 H53A 119.9 . . ?
C53 C54 C49 120.5(3) . . ?
C53 C54 H54A 119.8 . . ?
C49 C54 H54A 119.8 . . ?
C46A N2A C42A 121(2) . . ?
C46A N2A Co1 123.2(18) . . ?
C42A N2A Co1 115.6(18) . . ?
N2A C42A C43A 120.1(19) . . ?
N2A C42A H42B 120.0 . . ?
C43A C42A H42B 120.0 . . ?
C44A C43A C42A 119.2(17) . . ?
C44A C43A H43B 120.4 . . ?
C42A C43A H43B 120.4 . . ?
C45A C44A C43A 118.0(14) . . ?
C45A C44A C47A 120.4(15) . . ?
C43A C44A C47A 121.6(15) . . ?
C44A C45A C46A 120.8(16) . . ?
C44A C45A H45B 119.6 . . ?
C46A C45A H45B 119.6 . . ?
N2A C46A C45A 119.0(18) . . ?
N2A C46A H46B 120.5 . . ?
C45A C46A H46B 120.5 . . ?
C48A C47A C44A 131.3(17) . . ?
C48A C47A H47B 114.3 . . ?
C44A C47A H47B 114.3 . . ?
C47A C48A C49A 129.3(16) . . ?
C47A C48A H48B 115.4 . . ?
C49A C48A H48B 115.4 . . ?
C50A C49A C54A 120.5(13) . . ?
C50A C49A C48A 123.9(15) . . ?
C54A C49A C48A 115.6(14) . . ?
C49A C50A C51A 118.0(15) . . ?
C49A C50A H50B 121.0 . . ?
C51A C50A H50B 121.0 . . ?
C52A C51A C50A 119.1(16) . . ?
C52A C51A H51B 120.4 . . ?
C50A C51A H51B 120.4 . . ?
C51A C52A C53A 122.4(17) . . ?
C51A C52A H52B 118.8 . . ?
C53A C52A H52B 118.8 . . ?
C54A C53A C52A 118.6(16) . . ?
C54A C53A H53B 120.7 . . ?
C52A C53A H53B 120.7 . . ?
C53A C54A C49A 121.1(15) . . ?
C53A C54A H54B 119.4 . . ?
C49A C54A H54B 119.4 . . ?

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
O4 Co1 O1 C1 -175.55(11) . . . . ?
O2 Co1 O1 C1 4.00(11) . . . . ?
N2 Co1 O1 C1 -85.9(3) . . . . ?
N1 Co1 O1 C1 94.7(2) . . . . ?
N2A Co1 O1 C1 -86.3(14) . . . . ?
N1A Co1 O1 C1 91.9(14) . . . . ?
O3 Co1 O2 C6 177.03(11) . . . . ?
O1 Co1 O2 C6 -3.17(11) . . . . ?
N2 Co1 O2 C6 87.0(2) . . . . ?
N1 Co1 O2 C6 -93.3(2) . . . . ?
N2A Co1 O2 C6 82.3(12) . . . . ?
N1A Co1 O2 C6 -98.6(12) . . . . ?
O4 Co1 O3 C15 -3.57(11) . . . . ?
O2 Co1 O3 C15 176.88(10) . . . . ?
N2 Co1 O3 C15 -93.2(3) . . . . ?
N1 Co1 O3 C15 86.2(2) . . . . ?
N2A Co1 O3 C15 -92.9(15) . . . . ?
N1A Co1 O3 C15 88.9(14) . . . . ?
O3 Co1 O4 C20 1.87(10) . . . . ?
O1 Co1 O4 C20 -177.95(10) . . . . ?
N2 Co1 O4 C20 91.9(2) . . . . ?
N1 Co1 O4 C20 -87.8(2) . . . . ?
N2A Co1 O4 C20 96.6(13) . . . . ?
N1A Co1 O4 C20 -82.6(12) . . . . ?
Co1 O1 C1 C2 175.73(13) . . . . ?
Co1 O1 C1 C6 -4.08(18) . . . . ?
O1 C1 C2 C3 179.63(15) . . . . ?
C6 C1 C2 C3 -0.6(3) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C1 C2 C3 C7 179.05(15) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C7 C3 C4 C5 -179.47(16) . . . . ?
C3 C4 C5 C6 1.3(3) . . . . ?
C3 C4 C5 C11 -178.43(16) . . . . ?
Co1 O2 C6 C5 -178.23(13) . . . . ?
Co1 O2 C6 C1 1.77(17) . . . . ?
C4 C5 C6 O2 177.90(15) . . . . ?
C11 C5 C6 O2 -2.3(3) . . . . ?
C4 C5 C6 C1 -2.1(2) . . . . ?
C11 C5 C6 C1 177.66(15) . . . . ?
O1 C1 C6 O2 1.6(2) . . . . ?
C2 C1 C6 O2 -178.20(14) . . . . ?
O1 C1 C6 C5 -178.39(14) . . . . ?
C2 C1 C6 C5 1.8(2) . . . . ?
C2 C3 C7 C9 -109.9(2) . . . . ?
C4 C3 C7 C9 69.4(2) . . . . ?
C2 C3 C7 C10 10.1(3) . . . . ?
C4 C3 C7 C10 -170.60(19) . . . . ?
C2 C3 C7 C8 128.7(2) . . . . ?
C4 C3 C7 C8 -52.0(2) . . . . ?
C4 C5 C11 C13 1.9(3) . . . . ?
C6 C5 C11 C13 -177.80(17) . . . . ?
C4 C5 C11 C12 -118.10(19) . . . . ?
C6 C5 C11 C12 62.2(2) . . . . ?
C4 C5 C11 C14 121.83(19) . . . . ?
C6 C5 C11 C14 -57.9(2) . . . . ?
Co1 O3 C15 C16 -175.56(13) . . . . ?
Co1 O3 C15 C20 4.59(17) . . . . ?
O3 C15 C16 C17 -177.90(15) . . . . ?
C20 C15 C16 C17 2.0(3) . . . . ?
C15 C16 C17 C18 0.1(2) . . . . ?
C15 C16 C17 C21 -178.69(15) . . . . ?
C16 C17 C18 C19 -0.3(3) . . . . ?
C21 C17 C18 C19 178.49(15) . . . . ?
C17 C18 C19 C20 -1.5(3) . . . . ?
C17 C18 C19 C25 178.25(16) . . . . ?
Co1 O4 C20 C19 -179.09(13) . . . . ?
Co1 O4 C20 C15 0.22(17) . . . . ?
C18 C19 C20 O4 -177.18(14) . . . . ?
C25 C19 C20 O4 3.1(2) . . . . ?
C18 C19 C20 C15 3.5(2) . . . . ?
C25 C19 C20 C15 -176.22(15) . . . . ?
O3 C15 C20 O4 -3.3(2) . . . . ?
C16 C15 C20 O4 176.80(14) . . . . ?
O3 C15 C20 C19 176.01(14) . . . . ?
C16 C15 C20 C19 -3.9(2) . . . . ?
C16 C17 C21 C22A -39.8(5) . . . . ?
C18 C17 C21 C22A 141.4(5) . . . . ?
C16 C17 C21 C24A -160.5(6) . . . . ?
C18 C17 C21 C24A 20.7(6) . . . . ?
C16 C17 C21 C23 112.2(5) . . . . ?
C18 C17 C21 C23 -66.5(5) . . . . ?
C16 C17 C21 C23A 78.3(5) . . . . ?
C18 C17 C21 C23A -100.5(5) . . . . ?
C16 C17 C21 C22 -10.2(5) . . . . ?
C18 C17 C21 C22 171.0(5) . . . . ?
C16 C17 C21 C24 -127.0(4) . . . . ?
C18 C17 C21 C24 54.2(4) . . . . ?
C18 C19 C25 C27 -2.3(2) . . . . ?
C20 C19 C25 C27 177.40(17) . . . . ?
C18 C19 C25 C26 117.70(18) . . . . ?
C20 C19 C25 C26 -62.6(2) . . . . ?
C18 C19 C25 C28 -122.37(18) . . . . ?
C20 C19 C25 C28 57.4(2) . . . . ?
O3 Co1 N1 C33 -138.7(7) . . . . ?
O4 Co1 N1 C33 -50.2(7) . . . . ?
O2 Co1 N1 C33 128.4(7) . . . . ?
O1 Co1 N1 C33 42.5(7) . . . . ?
N1A Co1 N1 C33 -166(20) . . . . ?
O3 Co1 N1 C29 39.5(7) . . . . ?
O4 Co1 N1 C29 128.0(7) . . . . ?
O2 Co1 N1 C29 -53.4(7) . . . . ?
O1 Co1 N1 C29 -139.2(7) . . . . ?
N1A Co1 N1 C29 12(19) . . . . ?
C33 N1 C29 C30 3.2(10) . . . . ?
Co1 N1 C29 C30 -175.1(5) . . . . ?
N1 C29 C30 C31 -1.7(8) . . . . ?
C29 C30 C31 C32 -0.7(6) . . . . ?
C29 C30 C31 C34 177.6(4) . . . . ?
C30 C31 C32 C33 1.3(6) . . . . ?
C34 C31 C32 C33 -177.0(4) . . . . ?
C29 N1 C33 C32 -2.5(10) . . . . ?
Co1 N1 C33 C32 175.8(5) . . . . ?
C31 C32 C33 N1 0.3(8) . . . . ?
C30 C31 C34 C35 -6.9(5) . . . . ?
C32 C31 C34 C35 171.3(3) . . . . ?
C31 C34 C35 C36 -178.6(3) . . . . ?
C34 C35 C36 C41 3.7(5) . . . . ?
C34 C35 C36 C37 -176.5(3) . . . . ?
C41 C36 C37 C38 -0.3(5) . . . . ?
C35 C36 C37 C38 179.8(3) . . . . ?
C36 C37 C38 C39 -0.3(6) . . . . ?
C37 C38 C39 C40 0.7(6) . . . . ?
C38 C39 C40 C41 -0.5(6) . . . . ?
C37 C36 C41 C40 0.5(4) . . . . ?
C35 C36 C41 C40 -179.6(3) . . . . ?
C39 C40 C41 C36 -0.1(5) . . . . ?
O3 Co1 N1A C29A 35(4) . . . . ?
O4 Co1 N1A C29A 123(4) . . . . ?
O2 Co1 N1A C29A -58(4) . . . . ?
O1 Co1 N1A C29A -144(4) . . . . ?
N1 Co1 N1A C29A -173(23) . . . . ?
O3 Co1 N1A C33A -138(4) . . . . ?
O4 Co1 N1A C33A -50(4) . . . . ?
O2 Co1 N1A C33A 129(4) . . . . ?
O1 Co1 N1A C33A 43(4) . . . . ?
N1 Co1 N1A C33A 14(16) . . . . ?
C33A N1A C29A C30A -9(7) . . . . ?
Co1 N1A C29A C30A 178(3) . . . . ?
N1A C29A C30A C31A 9(5) . . . . ?
C29A C30A C31A C32A -10(4) . . . . ?
C29A C30A C31A C34A 176(3) . . . . ?
C30A C31A C32A C33A 11(4) . . . . ?
C34A C31A C32A C33A -175(3) . . . . ?
C29A N1A C33A C32A 10(7) . . . . ?
Co1 N1A C33A C32A -177(3) . . . . ?
C31A C32A C33A N1A -11(5) . . . . ?
C30A C31A C34A C35A -164(2) . . . . ?
C32A C31A C34A C35A 22(3) . . . . ?
C31A C34A C35A C36A 172.2(19) . . . . ?
C34A C35A C36A C41A 172.6(19) . . . . ?
C34A C35A C36A C37A -5(3) . . . . ?
C41A C36A C37A C38A 1(3) . . . . ?
C35A C36A C37A C38A 178.3(19) . . . . ?
C36A C37A C38A C39A -4(4) . . . . ?
C37A C38A C39A C40A 6(4) . . . . ?
C38A C39A C40A C41A -6(4) . . . . ?
C39A C40A C41A C36A 3(3) . . . . ?
C37A C36A C41A C40A -1(3) . . . . ?
C35A C36A C41A C40A -178.3(17) . . . . ?
O3 Co1 N2 C46 -39.7(7) . . . . ?
O4 Co1 N2 C46 -128.1(7) . . . . ?
O2 Co1 N2 C46 53.3(7) . . . . ?
O1 Co1 N2 C46 139.1(7) . . . . ?
N2A Co1 N2 C46 144(22) . . . . ?
O3 Co1 N2 C42 143.9(8) . . . . ?
O4 Co1 N2 C42 55.4(8) . . . . ?
O2 Co1 N2 C42 -123.2(8) . . . . ?
O1 Co1 N2 C42 -37.3(8) . . . . ?
N2A Co1 N2 C42 -32(21) . . . . ?
C46 N2 C42 C43 -0.3(13) . . . . ?
Co1 N2 C42 C43 176.2(6) . . . . ?
N2 C42 C43 C44 -1.9(11) . . . . ?
C42 C43 C44 C45 3.0(7) . . . . ?
C42 C43 C44 C47 -175.2(5) . . . . ?
C43 C44 C45 C46 -2.1(6) . . . . ?
C47 C44 C45 C46 176.2(4) . . . . ?
C42 N2 C46 C45 1.3(11) . . . . ?
Co1 N2 C46 C45 -175.3(5) . . . . ?
C44 C45 C46 N2 0.0(8) . . . . ?
C43 C44 C47 C48 9.4(5) . . . . ?
C45 C44 C47 C48 -168.7(3) . . . . ?
C44 C47 C48 C49 178.0(3) . . . . ?
C47 C48 C49 C50 175.6(3) . . . . ?
C47 C48 C49 C54 -4.3(4) . . . . ?
C54 C49 C50 C51 0.3(5) . . . . ?
C48 C49 C50 C51 -179.6(3) . . . . ?
C49 C50 C51 C52 0.3(6) . . . . ?
C50 C51 C52 C53 -0.4(6) . . . . ?
C51 C52 C53 C54 -0.1(6) . . . . ?
C52 C53 C54 C49 0.7(5) . . . . ?
C50 C49 C54 C53 -0.7(4) . . . . ?
C48 C49 C54 C53 179.2(3) . . . . ?
O3 Co1 N2A C46A -40(5) . . . . ?
O4 Co1 N2A C46A -128(5) . . . . ?
O2 Co1 N2A C46A 53(5) . . . . ?
O1 Co1 N2A C46A 139(5) . . . . ?
N2 Co1 N2A C46A -36(18) . . . . ?
O3 Co1 N2A C42A 135(4) . . . . ?
O4 Co1 N2A C42A 46(4) . . . . ?
O2 Co1 N2A C42A -132(4) . . . . ?
O1 Co1 N2A C42A -46(4) . . . . ?
N2 Co1 N2A C42A 139(25) . . . . ?
C46A N2A C42A C43A -15(8) . . . . ?
Co1 N2A C42A C43A 171(4) . . . . ?
N2A C42A C43A C44A 14(6) . . . . ?
C42A C43A C44A C45A -3(4) . . . . ?
C42A C43A C44A C47A 174(3) . . . . ?
C43A C44A C45A C46A -7(4) . . . . ?
C47A C44A C45A C46A 175(3) . . . . ?
C42A N2A C46A C45A 4(7) . . . . ?
Co1 N2A C46A C45A 178(3) . . . . ?
C44A C45A C46A N2A 7(6) . . . . ?
C45A C44A C47A C48A -16(4) . . . . ?
C43A C44A C47A C48A 166(2) . . . . ?
C44A C47A C48A C49A -173(2) . . . . ?
C47A C48A C49A C50A 4(3) . . . . ?
C47A C48A C49A C54A -176.9(19) . . . . ?
C54A C49A C50A C51A 4(3) . . . . ?
C48A C49A C50A C51A -176(2) . . . . ?
C49A C50A C51A C52A -5(4) . . . . ?
C50A C51A C52A C53A 4(4) . . . . ?
C51A C52A C53A C54A -3(4) . . . . ?
C52A C53A C54A C49A 2(3) . . . . ?
C50A C49A C54A C53A -3(3) . . . . ?
C48A C49A C54A C53A 177.8(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.042




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_aw1402_305k_2
_database_code_depnum_ccdc_archive 'CCDC 1015852'
_audit_update_record             
;
2014-11-07 deposited with the CCDC.
2015-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H62 Co N2 O4'
_chemical_formula_sum            'C54 H62 Co N2 O4'
_chemical_formula_weight         861.99

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           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1


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

_cell_length_a                   9.8997(9)
_cell_length_b                   10.8120(10)
_cell_length_c                   12.1278(11)
_cell_angle_alpha                104.002(5)
_cell_angle_beta                 102.270(5)
_cell_angle_gamma                101.408(5)
_cell_volume                     1187.49(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    305(2)
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      24.84

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             459
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2008'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      305(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 83.33
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            56490
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         28.09
_reflns_number_total             5742
_reflns_number_gt                4688
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'

_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)+(0.0401P)²+0.2938P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5742
_refine_ls_number_parameters     441
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0917
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_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 0.5000 0.5000 0.5000 0.03585(9) Uani 1 2 d S . .
O1 O 0.62677(10) 0.55707(10) 0.41540(9) 0.0403(2) Uani 1 1 d . B .
O2 O 0.40254(10) 0.35970(9) 0.36113(8) 0.0376(2) Uani 1 1 d . B .
C1 C 0.59383(14) 0.47142(13) 0.30894(12) 0.0336(3) Uani 1 1 d . . .
C2 C 0.67450(15) 0.48281(14) 0.22894(13) 0.0379(3) Uani 1 1 d . B .
H2A H 0.7584 0.5536 0.2509 0.045 Uiso 1 1 calc R . .
C3 C 0.63360(15) 0.39214(14) 0.11800(12) 0.0357(3) Uani 1 1 d . . .
C4 C 0.50783(15) 0.28917(14) 0.08831(12) 0.0373(3) Uani 1 1 d . B .
H4A H 0.4794 0.2273 0.0118 0.045 Uiso 1 1 calc R . .
C5 C 0.42314(14) 0.27246(13) 0.16347(12) 0.0336(3) Uani 1 1 d . . .
C6 C 0.46889(14) 0.36456(13) 0.27775(12) 0.0319(3) Uani 1 1 d . B .
C7 C 0.72126(17) 0.40007(15) 0.02874(14) 0.0429(3) Uani 1 1 d . A .
C8 C 0.7869(10) 0.2853(7) 0.0089(8) 0.087(2) Uani 0.688(13) 1 d PU A 1
H8A H 0.7110 0.2024 -0.0188 0.131 Uiso 0.688(13) 1 calc PR A 1
H8B H 0.8528 0.2893 0.0832 0.131 Uiso 0.688(13) 1 calc PR A 1
H8C H 0.8395 0.2894 -0.0506 0.131 Uiso 0.688(13) 1 calc PR A 1
C9 C 0.6238(5) 0.3976(7) -0.0904(4) 0.0682(13) Uani 0.688(13) 1 d PU A 1
H9A H 0.5818 0.4730 -0.0781 0.102 Uiso 0.688(13) 1 calc PR A 1
H9B H 0.5470 0.3152 -0.1217 0.102 Uiso 0.688(13) 1 calc PR A 1
H9C H 0.6808 0.4030 -0.1468 0.102 Uiso 0.688(13) 1 calc PR A 1
C10 C 0.8402(7) 0.5291(8) 0.0667(7) 0.082(2) Uani 0.688(13) 1 d PU A 1
H10A H 0.7995 0.6044 0.0868 0.122 Uiso 0.688(13) 1 calc PR A 1
H10B H 0.8832 0.5343 0.0018 0.122 Uiso 0.688(13) 1 calc PR A 1
H10C H 0.9138 0.5311 0.1359 0.122 Uiso 0.688(13) 1 calc PR A 1
C8A C 0.8433(18) 0.338(2) 0.0666(16) 0.090(4) Uani 0.312(13) 1 d PU A 2
H8AA H 0.9013 0.3888 0.1469 0.136 Uiso 0.312(13) 1 calc PR A 2
H8AB H 0.9037 0.3377 0.0122 0.136 Uiso 0.312(13) 1 calc PR A 2
H8AC H 0.8028 0.2466 0.0648 0.136 Uiso 0.312(13) 1 calc PR A 2
C9A C 0.6373(14) 0.322(2) -0.0964(9) 0.095(5) Uani 0.312(13) 1 d PU A 2
H9AA H 0.5444 0.3424 -0.1144 0.142 Uiso 0.312(13) 1 calc PR A 2
H9AB H 0.6220 0.2273 -0.1051 0.142 Uiso 0.312(13) 1 calc PR A 2
H9AC H 0.6908 0.3452 -0.1510 0.142 Uiso 0.312(13) 1 calc PR A 2
C10A C 0.784(2) 0.5393(17) 0.0416(18) 0.090(5) Uani 0.312(13) 1 d PU A 2
H10D H 0.7069 0.5841 0.0311 0.136 Uiso 0.312(13) 1 calc PR A 2
H10E H 0.8352 0.5452 -0.0183 0.136 Uiso 0.312(13) 1 calc PR A 2
H10F H 0.8501 0.5816 0.1205 0.136 Uiso 0.312(13) 1 calc PR A 2
C11 C 0.28568(16) 0.16143(14) 0.12678(13) 0.0422(3) Uani 1 1 d . B .
C12 C 0.2527(2) 0.0771(2) -0.00170(16) 0.0754(7) Uani 1 1 d . . .
H12A H 0.2405 0.1328 -0.0541 0.113 Uiso 1 1 calc R B .
H12B H 0.1644 0.0067 -0.0215 0.113 Uiso 1 1 calc R . .
H12C H 0.3321 0.0379 -0.0118 0.113 Uiso 1 1 calc R . .
C13 C 0.2997(2) 0.07101(17) 0.20569(17) 0.0585(5) Uani 1 1 d . . .
H13A H 0.3203 0.1230 0.2885 0.088 Uiso 1 1 calc R B .
H13B H 0.3780 0.0302 0.1954 0.088 Uiso 1 1 calc R . .
H13C H 0.2099 0.0019 0.1837 0.088 Uiso 1 1 calc R . .
C14 C 0.15925(18) 0.22050(19) 0.13942(18) 0.0616(5) Uani 1 1 d . . .
H14A H 0.1485 0.2769 0.0876 0.092 Uiso 1 1 calc R B .
H14B H 0.1770 0.2733 0.2216 0.092 Uiso 1 1 calc R . .
H14C H 0.0713 0.1491 0.1172 0.092 Uiso 1 1 calc R . .
N1 N 0.3817(4) 0.6078(5) 0.4515(6) 0.0401(10) Uani 0.836(6) 1 d PDU B 1
C15 C 0.4369(5) 0.7290(4) 0.4465(6) 0.0439(8) Uani 0.836(6) 1 d PD B 1
H15A H 0.5380 0.7595 0.4634 0.053 Uiso 0.836(6) 1 calc PR B 1
C16 C 0.3547(5) 0.8123(4) 0.4182(5) 0.0508(9) Uani 0.836(6) 1 d PD B 1
H16A H 0.3998 0.8979 0.4170 0.061 Uiso 0.836(6) 1 calc PR B 1
C17 C 0.2072(5) 0.7711(4) 0.3915(4) 0.0466(9) Uani 0.836(6) 1 d PD B 1
C18 C 0.1500(5) 0.6427(5) 0.3923(6) 0.0555(10) Uani 0.836(6) 1 d PD B 1
H18A H 0.0491 0.6091 0.3742 0.067 Uiso 0.836(6) 1 calc PR B 1
C19 C 0.2384(5) 0.5640(5) 0.4193(6) 0.0510(13) Uani 0.836(6) 1 d PD B 1
H19A H 0.1962 0.4754 0.4148 0.061 Uiso 0.836(6) 1 calc PR B 1
C20 C 0.1208(3) 0.8620(3) 0.3673(2) 0.0555(7) Uani 0.836(6) 1 d PD B 1
H20A H 0.1694 0.9425 0.3584 0.067 Uiso 0.836(6) 1 calc PR B 1
C21 C -0.0172(3) 0.8433(3) 0.3568(2) 0.0565(7) Uani 0.836(6) 1 d PD B 1
H21A H -0.0662 0.7615 0.3631 0.068 Uiso 0.836(6) 1 calc PR B 1
C22 C -0.1031(4) 0.9352(3) 0.3363(2) 0.0535(7) Uani 0.836(6) 1 d PD B 1
C23 C -0.0460(4) 1.0612(4) 0.3327(3) 0.0617(8) Uani 0.836(6) 1 d PD B 1
H23A H 0.0543 1.0918 0.3446 0.074 Uiso 0.836(6) 1 calc PR B 1
C24 C -0.1334(4) 1.1434(4) 0.3119(3) 0.0704(9) Uani 0.836(6) 1 d PD B 1
H24A H -0.0928 1.2294 0.3088 0.084 Uiso 0.836(6) 1 calc PR B 1
C25 C -0.2784(5) 1.1011(4) 0.2959(4) 0.0714(11) Uani 0.836(6) 1 d PD B 1
H25A H -0.3385 1.1571 0.2813 0.086 Uiso 0.836(6) 1 calc PR B 1
C26 C -0.3348(4) 0.9778(4) 0.3011(4) 0.0755(10) Uani 0.836(6) 1 d PD B 1
H26A H -0.4349 0.9485 0.2909 0.091 Uiso 0.836(6) 1 calc PR B 1
C27 C -0.2499(4) 0.8951(3) 0.3207(3) 0.0671(8) Uani 0.836(6) 1 d PD B 1
H27A H -0.2919 0.8094 0.3237 0.081 Uiso 0.836(6) 1 calc PR B 1
N1A N 0.356(2) 0.600(2) 0.438(3) 0.031(2) Uani 0.164(6) 1 d PDU B 2
C15A C 0.401(2) 0.725(3) 0.441(4) 0.068(9) Uani 0.164(6) 1 d PD B 2
H15B H 0.5006 0.7683 0.4658 0.082 Uiso 0.164(6) 1 calc PR B 2
C16A C 0.300(2) 0.7895(18) 0.407(2) 0.052(6) Uani 0.164(6) 1 d PD B 2
H16B H 0.3306 0.8758 0.4006 0.062 Uiso 0.164(6) 1 calc PR B 2
C17A C 0.1589(18) 0.7331(17) 0.383(2) 0.046(6) Uani 0.164(6) 1 d PD B 2
C18A C 0.116(2) 0.606(2) 0.387(4) 0.062(7) Uani 0.164(6) 1 d PD B 2
H18B H 0.0174 0.5596 0.3617 0.075 Uiso 0.164(6) 1 calc PR B 2
C19A C 0.219(2) 0.548(3) 0.428(3) 0.059(8) Uani 0.164(6) 1 d PD B 2
H19B H 0.1920 0.4707 0.4507 0.070 Uiso 0.164(6) 1 calc PR B 2
C20A C 0.0527(18) 0.8085(14) 0.3591(14) 0.069(5) Uani 0.164(6) 1 d PD B 2
H20B H -0.0438 0.7562 0.3289 0.083 Uiso 0.164(6) 1 calc PR B 2
C21A C 0.0676(16) 0.9312(14) 0.3716(10) 0.063(4) Uani 0.164(6) 1 d PD B 2
H21B H 0.1635 0.9848 0.3989 0.076 Uiso 0.164(6) 1 calc PR B 2
C22A C -0.0438(19) 1.0009(19) 0.3495(14) 0.058(3) Uani 0.164(6) 1 d PDU B 2
C23A C 0.0013(19) 1.1326(18) 0.3594(14) 0.067(4) Uani 0.164(6) 1 d PDU B 2
H23B H 0.1010 1.1736 0.3800 0.080 Uiso 0.164(6) 1 calc PR B 2
C24A C -0.0933(18) 1.2052(19) 0.3404(16) 0.066(4) Uani 0.164(6) 1 d PDU B 2
H24B H -0.0596 1.2966 0.3491 0.079 Uiso 0.164(6) 1 calc PR B 2
C25A C -0.236(2) 1.148(2) 0.309(2) 0.064(4) Uani 0.164(6) 1 d PDU B 2
H25B H -0.3015 1.1990 0.2955 0.076 Uiso 0.164(6) 1 calc PR B 2
C26A C -0.2852(19) 1.017(2) 0.296(2) 0.070(4) Uani 0.164(6) 1 d PDU B 2
H26B H -0.3854 0.9773 0.2723 0.084 Uiso 0.164(6) 1 calc PR B 2
C27A C -0.188(2) 0.9396(18) 0.3193(15) 0.065(4) Uani 0.164(6) 1 d PDU B 2
H27B H -0.2206 0.8490 0.3139 0.078 Uiso 0.164(6) 1 calc PR B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.8856(10) 2_666 ?
Co1 O1 1.8856(10) . ?
Co1 O2 1.8874(9) . ?
Co1 O2 1.8874(9) 2_666 ?
Co1 N1 1.912(5) . ?
Co1 N1 1.912(5) 2_666 ?
Co1 N1A 2.08(2) . ?
Co1 N1A 2.08(2) 2_666 ?
O1 C1 1.3244(16) . ?
O2 C6 1.3234(16) . ?
C1 C2 1.3938(19) . ?
C1 C6 1.4255(19) . ?
C2 C3 1.382(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.409(2) . ?
C3 C7 1.5320(19) . ?
C4 C5 1.3824(19) . ?
C4 H4A 0.9500 . ?
C5 C6 1.4158(19) . ?
C5 C11 1.5260(19) . ?
C7 C10A 1.466(16) . ?
C7 C8 1.503(6) . ?
C7 C9A 1.508(11) . ?
C7 C10 1.534(7) . ?
C7 C8A 1.538(14) . ?
C7 C9 1.549(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11 C13 1.530(2) . ?
C11 C12 1.531(2) . ?
C11 C14 1.532(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N1 C15 1.337(4) . ?
N1 C19 1.341(4) . ?
C15 C16 1.382(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.382(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.395(5) . ?
C17 C20 1.466(4) . ?
C18 C19 1.380(4) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C21 1.314(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.462(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.383(4) . ?
C22 C27 1.389(4) . ?
C23 C24 1.386(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.373(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.362(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.370(4) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
N1A C15A 1.324(17) . ?
N1A C19A 1.330(17) . ?
C15A C16A 1.380(16) . ?
C15A H15B 0.9500 . ?
C16A C17A 1.347(14) . ?
C16A H16B 0.9500 . ?
C17A C18A 1.369(15) . ?
C17A C20A 1.477(14) . ?
C18A C19A 1.363(16) . ?
C18A H18B 0.9500 . ?
C19A H19B 0.9500 . ?
C20A C21A 1.273(15) . ?
C20A H20B 0.9500 . ?
C21A C22A 1.469(13) . ?
C21A H21B 0.9500 . ?
C22A C23A 1.373(15) . ?
C22A C27A 1.373(15) . ?
C23A C24A 1.354(14) . ?
C23A H23B 0.9500 . ?
C24A C25A 1.351(16) . ?
C24A H24B 0.9500 . ?
C25A C26A 1.360(16) . ?
C25A H25B 0.9500 . ?
C26A C27A 1.426(15) . ?
C26A H26B 0.9500 . ?
C27A H27B 0.9500 . ?

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 Co1 O1 180.0 2_666 . ?
O1 Co1 O2 93.04(4) 2_666 . ?
O1 Co1 O2 86.96(4) . . ?
O1 Co1 O2 86.96(4) 2_666 2_666 ?
O1 Co1 O2 93.04(4) . 2_666 ?
O2 Co1 O2 180.0 . 2_666 ?
O1 Co1 N1 89.8(2) 2_666 . ?
O1 Co1 N1 90.2(2) . . ?
O2 Co1 N1 90.91(18) . . ?
O2 Co1 N1 89.09(18) 2_666 . ?
O1 Co1 N1 90.2(2) 2_666 2_666 ?
O1 Co1 N1 89.8(2) . 2_666 ?
O2 Co1 N1 89.09(18) . 2_666 ?
O2 Co1 N1 90.91(18) 2_666 2_666 ?
N1 Co1 N1 180.000(1) . 2_666 ?
O1 Co1 N1A 87.5(9) 2_666 . ?
O1 Co1 N1A 92.5(9) . . ?
O2 Co1 N1A 85.8(9) . . ?
O2 Co1 N1A 94.2(9) 2_666 . ?
N1 Co1 N1A 5.7(8) . . ?
N1 Co1 N1A 174.3(8) 2_666 . ?
O1 Co1 N1A 92.5(9) 2_666 2_666 ?
O1 Co1 N1A 87.5(9) . 2_666 ?
O2 Co1 N1A 94.2(9) . 2_666 ?
O2 Co1 N1A 85.8(9) 2_666 2_666 ?
N1 Co1 N1A 174.3(8) . 2_666 ?
N1 Co1 N1A 5.7(8) 2_666 2_666 ?
N1A Co1 N1A 180.000(6) . 2_666 ?
C1 O1 Co1 109.89(8) . . ?
C6 O2 Co1 110.50(8) . . ?
O1 C1 C2 123.00(12) . . ?
O1 C1 C6 116.74(12) . . ?
C2 C1 C6 120.26(12) . . ?
C3 C2 C1 120.63(13) . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
C2 C3 C4 118.02(13) . . ?
C2 C3 C7 122.03(13) . . ?
C4 C3 C7 119.95(13) . . ?
C5 C4 C3 124.18(13) . . ?
C5 C4 H4A 117.9 . . ?
C3 C4 H4A 117.9 . . ?
C4 C5 C6 116.89(12) . . ?
C4 C5 C11 122.52(12) . . ?
C6 C5 C11 120.59(12) . . ?
O2 C6 C5 124.30(12) . . ?
O2 C6 C1 115.71(12) . . ?
C5 C6 C1 119.98(12) . . ?
C10A C7 C8 129.5(7) . . ?
C10A C7 C9A 112.9(9) . . ?
C8 C7 C9A 78.8(7) . . ?
C10A C7 C3 109.0(6) . . ?
C8 C7 C3 110.1(3) . . ?
C9A C7 C3 113.1(4) . . ?
C8 C7 C10 109.0(4) . . ?
C9A C7 C10 126.1(6) . . ?
C3 C7 C10 113.2(3) . . ?
C10A C7 C8A 108.6(8) . . ?
C9A C7 C8A 108.2(6) . . ?
C3 C7 C8A 104.7(5) . . ?
C10 C7 C8A 85.1(7) . . ?
C10A C7 C9 85.5(8) . . ?
C8 C7 C9 109.2(3) . . ?
C3 C7 C9 110.0(2) . . ?
C10 C7 C9 105.1(3) . . ?
C8A C7 C9 135.6(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7 C10A H10D 109.5 . . ?
C7 C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C7 C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C5 C11 C13 109.80(13) . . ?
C5 C11 C12 112.04(13) . . ?
C13 C11 C12 108.12(15) . . ?
C5 C11 C14 109.55(13) . . ?
C13 C11 C14 109.25(14) . . ?
C12 C11 C14 108.03(15) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 N1 C19 116.8(4) . . ?
C15 N1 Co1 122.1(3) . . ?
C19 N1 Co1 121.1(3) . . ?
N1 C15 C16 123.5(4) . . ?
N1 C15 H15A 118.2 . . ?
C16 C15 H15A 118.2 . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 116.1(3) . . ?
C16 C17 C20 119.9(4) . . ?
C18 C17 C20 124.0(4) . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 H18A 119.7 . . ?
C17 C18 H18A 119.7 . . ?
N1 C19 C18 122.5(4) . . ?
N1 C19 H19A 118.7 . . ?
C18 C19 H19A 118.7 . . ?
C21 C20 C17 126.5(3) . . ?
C21 C20 H20A 116.8 . . ?
C17 C20 H20A 116.8 . . ?
C20 C21 C22 126.8(3) . . ?
C20 C21 H21A 116.6 . . ?
C22 C21 H21A 116.6 . . ?
C23 C22 C27 117.8(3) . . ?
C23 C22 C21 123.5(3) . . ?
C27 C22 C21 118.7(3) . . ?
C22 C23 C24 120.8(3) . . ?
C22 C23 H23A 119.6 . . ?
C24 C23 H23A 119.6 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C26 C25 C24 119.1(3) . . ?
C26 C25 H25A 120.4 . . ?
C24 C25 H25A 120.4 . . ?
C25 C26 C27 121.2(3) . . ?
C25 C26 H26A 119.4 . . ?
C27 C26 H26A 119.4 . . ?
C26 C27 C22 120.7(3) . . ?
C26 C27 H27A 119.6 . . ?
C22 C27 H27A 119.6 . . ?
C15A N1A C19A 120.4(19) . . ?
C15A N1A Co1 120.3(16) . . ?
C19A N1A Co1 116.4(16) . . ?
N1A C15A C16A 118.0(17) . . ?
N1A C15A H15B 121.0 . . ?
C16A C15A H15B 121.0 . . ?
C17A C16A C15A 121.4(15) . . ?
C17A C16A H16B 119.3 . . ?
C15A C16A H16B 119.3 . . ?
C16A C17A C18A 118.7(14) . . ?
C16A C17A C20A 120.8(16) . . ?
C18A C17A C20A 120.4(16) . . ?
C19A C18A C17A 118.1(16) . . ?
C19A C18A H18B 121.0 . . ?
C17A C18A H18B 121.0 . . ?
N1A C19A C18A 121(2) . . ?
N1A C19A H19B 119.6 . . ?
C18A C19A H19B 119.6 . . ?
C21A C20A C17A 131.3(16) . . ?
C21A C20A H20B 114.3 . . ?
C17A C20A H20B 114.3 . . ?
C20A C21A C22A 128.6(16) . . ?
C20A C21A H21B 115.7 . . ?
C22A C21A H21B 115.7 . . ?
C23A C22A C27A 120.2(12) . . ?
C23A C22A C21A 117.1(13) . . ?
C27A C22A C21A 122.8(15) . . ?
C24A C23A C22A 121.4(13) . . ?
C24A C23A H23B 119.3 . . ?
C22A C23A H23B 119.3 . . ?
C25A C24A C23A 120.0(15) . . ?
C25A C24A H24B 120.0 . . ?
C23A C24A H24B 120.0 . . ?
C24A C25A C26A 120.6(15) . . ?
C24A C25A H25B 119.7 . . ?
C26A C25A H25B 119.7 . . ?
C25A C26A C27A 120.4(15) . . ?
C25A C26A H26B 119.8 . . ?
C27A C26A H26B 119.8 . . ?
C22A C27A C26A 117.4(13) . . ?
C22A C27A H27B 121.3 . . ?
C26A C27A H27B 121.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Co1 O1 C1 -4.02(9) . . . . ?
O2 Co1 O1 C1 175.98(9) 2_666 . . . ?
N1 Co1 O1 C1 -94.91(19) . . . . ?
N1 Co1 O1 C1 85.09(19) 2_666 . . . ?
N1A Co1 O1 C1 -89.6(9) . . . . ?
N1A Co1 O1 C1 90.4(9) 2_666 . . . ?
O1 Co1 O2 C6 -177.39(9) 2_666 . . . ?
O1 Co1 O2 C6 2.61(9) . . . . ?
N1 Co1 O2 C6 92.8(2) . . . . ?
N1 Co1 O2 C6 -87.2(2) 2_666 . . . ?
N1A Co1 O2 C6 95.4(9) . . . . ?
N1A Co1 O2 C6 -84.6(9) 2_666 . . . ?
Co1 O1 C1 C2 -175.76(11) . . . . ?
Co1 O1 C1 C6 4.66(15) . . . . ?
O1 C1 C2 C3 -178.62(13) . . . . ?
C6 C1 C2 C3 0.9(2) . . . . ?
C1 C2 C3 C4 0.5(2) . . . . ?
C1 C2 C3 C7 -178.78(13) . . . . ?
C2 C3 C4 C5 -0.5(2) . . . . ?
C7 C3 C4 C5 178.85(13) . . . . ?
C3 C4 C5 C6 -1.0(2) . . . . ?
C3 C4 C5 C11 178.48(14) . . . . ?
Co1 O2 C6 C5 179.47(11) . . . . ?
Co1 O2 C6 C1 -0.72(15) . . . . ?
C4 C5 C6 O2 -177.71(13) . . . . ?
C11 C5 C6 O2 2.8(2) . . . . ?
C4 C5 C6 C1 2.5(2) . . . . ?
C11 C5 C6 C1 -177.04(13) . . . . ?
O1 C1 C6 O2 -2.74(19) . . . . ?
C2 C1 C6 O2 177.68(12) . . . . ?
O1 C1 C6 C5 177.08(12) . . . . ?
C2 C1 C6 C5 -2.5(2) . . . . ?
C2 C3 C7 C10A -35.1(9) . . . . ?
C4 C3 C7 C10A 145.5(9) . . . . ?
C2 C3 C7 C8 112.3(4) . . . . ?
C4 C3 C7 C8 -67.0(4) . . . . ?
C2 C3 C7 C9A -161.6(10) . . . . ?
C4 C3 C7 C9A 19.1(10) . . . . ?
C2 C3 C7 C10 -10.0(4) . . . . ?
C4 C3 C7 C10 170.7(4) . . . . ?
C2 C3 C7 C8A 80.9(9) . . . . ?
C4 C3 C7 C8A -98.4(8) . . . . ?
C2 C3 C7 C9 -127.2(3) . . . . ?
C4 C3 C7 C9 53.4(3) . . . . ?
C4 C5 C11 C13 118.13(16) . . . . ?
C6 C5 C11 C13 -62.37(18) . . . . ?
C4 C5 C11 C12 -2.0(2) . . . . ?
C6 C5 C11 C12 177.47(15) . . . . ?
C4 C5 C11 C14 -121.90(16) . . . . ?
C6 C5 C11 C14 57.60(18) . . . . ?
O1 Co1 N1 C15 140.1(6) 2_666 . . . ?
O1 Co1 N1 C15 -39.9(6) . . . . ?
O2 Co1 N1 C15 -126.9(6) . . . . ?
O2 Co1 N1 C15 53.1(6) 2_666 . . . ?
N1A Co1 N1 C15 -153(13) . . . . ?
O1 Co1 N1 C19 -40.8(6) 2_666 . . . ?
O1 Co1 N1 C19 139.2(6) . . . . ?
O2 Co1 N1 C19 52.3(6) . . . . ?
O2 Co1 N1 C19 -127.7(6) 2_666 . . . ?
N1A Co1 N1 C19 26(13) . . . . ?
C19 N1 C15 C16 4.5(11) . . . . ?
Co1 N1 C15 C16 -176.3(5) . . . . ?
N1 C15 C16 C17 -0.9(10) . . . . ?
C15 C16 C17 C18 -1.6(8) . . . . ?
C15 C16 C17 C20 176.9(5) . . . . ?
C16 C17 C18 C19 0.4(9) . . . . ?
C20 C17 C18 C19 -178.1(5) . . . . ?
C15 N1 C19 C18 -5.8(11) . . . . ?
Co1 N1 C19 C18 175.0(6) . . . . ?
C17 C18 C19 N1 3.5(11) . . . . ?
C16 C17 C20 C21 -170.1(4) . . . . ?
C18 C17 C20 C21 8.4(7) . . . . ?
C17 C20 C21 C22 177.9(3) . . . . ?
C20 C21 C22 C23 -4.3(4) . . . . ?
C20 C21 C22 C27 176.3(3) . . . . ?
C27 C22 C23 C24 -1.2(4) . . . . ?
C21 C22 C23 C24 179.4(3) . . . . ?
C22 C23 C24 C25 0.7(5) . . . . ?
C23 C24 C25 C26 0.2(6) . . . . ?
C24 C25 C26 C27 -0.7(6) . . . . ?
C25 C26 C27 C22 0.2(6) . . . . ?
C23 C22 C27 C26 0.7(4) . . . . ?
C21 C22 C27 C26 -179.9(3) . . . . ?
O1 Co1 N1A C15A 132(3) 2_666 . . . ?
O1 Co1 N1A C15A -48(3) . . . . ?
O2 Co1 N1A C15A -135(3) . . . . ?
O2 Co1 N1A C15A 45(3) 2_666 . . . ?
N1 Co1 N1A C15A 19(11) . . . . ?
O1 Co1 N1A C19A -29(3) 2_666 . . . ?
O1 Co1 N1A C19A 151(3) . . . . ?
O2 Co1 N1A C19A 64(3) . . . . ?
O2 Co1 N1A C19A -116(3) 2_666 . . . ?
N1 Co1 N1A C19A -142(15) . . . . ?
C19A N1A C15A C16A -15(6) . . . . ?
Co1 N1A C15A C16A -175(3) . . . . ?
N1A C15A C16A C17A 7(5) . . . . ?
C15A C16A C17A C18A -3(5) . . . . ?
C15A C16A C17A C20A 174(3) . . . . ?
C16A C17A C18A C19A 8(5) . . . . ?
C20A C17A C18A C19A -169(3) . . . . ?
C15A N1A C19A C18A 20(6) . . . . ?
Co1 N1A C19A C18A -179(3) . . . . ?
C17A C18A C19A N1A -16(6) . . . . ?
C16A C17A C20A C21A -11(4) . . . . ?
C18A C17A C20A C21A 166(3) . . . . ?
C17A C20A C21A C22A -177.7(18) . . . . ?
C20A C21A C22A C23A -174.0(16) . . . . ?
C20A C21A C22A C27A 6(2) . . . . ?
C27A C22A C23A C24A 0(2) . . . . ?
C21A C22A C23A C24A 179.8(13) . . . . ?
C22A C23A C24A C25A -1(3) . . . . ?
C23A C24A C25A C26A 0(3) . . . . ?
C24A C25A C26A C27A 2(4) . . . . ?
C23A C22A C27A C26A 1(2) . . . . ?
C21A C22A C27A C26A -178.0(14) . . . . ?
C25A C26A C27A C22A -2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.09
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.037












#===END OF ALL DATA






_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_aw1501
_database_code_depnum_ccdc_archive 'CCDC 1058866'
_audit_update_record             
;
2015-04-10 deposited with the CCDC.
2015-05-22 downloaded from the CCDC.
;
_audit_creation_date             2015-03-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H62 Co N2 O4, 4(C7 H8)'
_chemical_formula_sum            'C82 H94 Co N2 O4'
_chemical_formula_weight         1230.52
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.5308(6)
_cell_length_b                   11.7257(4)
_cell_length_c                   18.9821(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.445(2)
_cell_angle_gamma                90
_cell_volume                     3510.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9390
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.45
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.866
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0474 before and 0.0431 after correction.
The Ratio of minimum to maximum transmission is 0.9304.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1318
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            125055
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_min         1.436
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_source         'ImuS micro-focus tube'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 83.33
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7474
_reflns_number_total             8442
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

 One of the two independent toluene solvent molecules was disordered.
 Two alternativ orientations were refined (C201 - C207 and C211 - C217).
 SIMU and SAME restraints were applied in the refinement of the 
 disordered toluene molecule.

;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         8442
_refine_ls_number_restraints     225
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+2.3151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0998
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C201 \\sim C202 \\sim C203 \\sim C204 \\sim C205 \\sim C206 \\sim C207 \\sim
C211 \\sim C212 \\sim C213 \\sim C214 \\sim C215 \\sim C216 \\sim C217: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Same fragment restrains
{C101, C102, C103, C104, C105, C106, C107} sigma for 1-2: 0.02, 1-3: 0.04
as
{C201, C202, C203, C204, C205, C206, C207}
{C101, C102, C103, C104, C105, C106, C107} sigma for 1-2: 0.02, 1-3: 0.04
as
{C211, C212, C213, C214, C215, C216, C217}
4. Others
 Sof(C211)=Sof(H211)=Sof(C212)=Sof(H212)=Sof(C213)=Sof(H213)=Sof(C214)=
 Sof(H214)=Sof(C215)=Sof(H215)=Sof(C216)=Sof(C217)=Sof(H21A)=Sof(H21B)=
 Sof(H21C)=1-FVAR(1)
 Sof(C201)=Sof(H201)=Sof(C202)=Sof(H202)=Sof(C203)=Sof(H203)=Sof(C204)=
 Sof(H204)=Sof(C205)=Sof(H205)=Sof(C206)=Sof(C207)=Sof(H20A)=Sof(H20B)=
 Sof(H20C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21),
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C101(H101), C102(H102),
 C103(H103), C104(H104), C105(H105), C201(H201), C202(H202), C203(H203),
 C204(H204), C205(H205), C211(H211), C212(H212), C213(H213), C214(H214),
 C215(H215)
5.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C107(H10D,H10E,H10F), C207(H20A,H20B,
 H20C), C217(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 0.0000 0.01419(7) Uani 1 2 d S T P . .
O1 O 0.38999(6) 0.55741(8) -0.04468(5) 0.01690(19) Uani 1 1 d . . . . .
O2 O 0.47205(6) 0.49208(8) 0.08875(5) 0.01702(19) Uani 1 1 d . . . . .
N1 N 0.45971(7) 0.34484(10) -0.02204(6) 0.0160(2) Uani 1 1 d . . . . .
C1 C 0.35104(8) 0.57166(11) 0.00640(7) 0.0157(2) Uani 1 1 d . . . . .
C2 C 0.27112(8) 0.62341(11) -0.00887(8) 0.0184(3) Uani 1 1 d . . . . .
H2 H 0.2427 0.6494 -0.0574 0.022 Uiso 1 1 calc R . . . .
C3 C 0.23358(9) 0.63659(11) 0.04680(8) 0.0196(3) Uani 1 1 d . . . . .
C4 C 0.27636(9) 0.59325(11) 0.11768(8) 0.0202(3) Uani 1 1 d . . . . .
H4 H 0.2493 0.6001 0.1551 0.024 Uiso 1 1 calc R . . . .
C5 C 0.35560(9) 0.54113(11) 0.13602(8) 0.0181(3) Uani 1 1 d . . . . .
C6 C 0.39489(8) 0.53356(11) 0.07925(7) 0.0157(2) Uani 1 1 d . . . . .
C7 C 0.14732(9) 0.69522(12) 0.03345(9) 0.0235(3) Uani 1 1 d . . . . .
C8 C 0.11518(11) 0.74769(16) -0.04426(10) 0.0362(4) Uani 1 1 d . . . . .
H8A H 0.1570 0.8025 -0.0510 0.054 Uiso 1 1 calc GR . . . .
H8B H 0.0612 0.7869 -0.0499 0.054 Uiso 1 1 calc GR . . . .
H8C H 0.1068 0.6872 -0.0814 0.054 Uiso 1 1 calc GR . . . .
C9 C 0.15416(11) 0.79220(14) 0.08909(11) 0.0343(4) Uani 1 1 d . . . . .
H9A H 0.1734 0.7614 0.1394 0.051 Uiso 1 1 calc GR . . . .
H9B H 0.0985 0.8281 0.0806 0.051 Uiso 1 1 calc GR . . . .
H9C H 0.1950 0.8491 0.0829 0.051 Uiso 1 1 calc GR . . . .
C10 C 0.08188(10) 0.60827(15) 0.04170(12) 0.0386(4) Uani 1 1 d . . . . .
H10A H 0.0770 0.5467 0.0058 0.058 Uiso 1 1 calc GR . . . .
H10B H 0.0268 0.6458 0.0329 0.058 Uiso 1 1 calc GR . . . .
H10C H 0.0999 0.5766 0.0918 0.058 Uiso 1 1 calc GR . . . .
C11 C 0.39898(10) 0.49060(12) 0.21250(8) 0.0227(3) Uani 1 1 d . . . . .
C12 C 0.34651(12) 0.50856(15) 0.26564(9) 0.0325(4) Uani 1 1 d . . . . .
H12A H 0.3368 0.5903 0.2702 0.049 Uiso 1 1 calc GR . . . .
H12B H 0.3772 0.4774 0.3142 0.049 Uiso 1 1 calc GR . . . .
H12C H 0.2919 0.4695 0.2465 0.049 Uiso 1 1 calc GR . . . .
C13 C 0.48640(11) 0.54456(16) 0.24680(9) 0.0335(4) Uani 1 1 d . . . . .
H13A H 0.5213 0.5332 0.2138 0.050 Uiso 1 1 calc GR . . . .
H13B H 0.5140 0.5086 0.2946 0.050 Uiso 1 1 calc GR . . . .
H13C H 0.4798 0.6264 0.2540 0.050 Uiso 1 1 calc GR . . . .
C14 C 0.40862(13) 0.36102(14) 0.20408(10) 0.0341(4) Uani 1 1 d . . . . .
H14A H 0.3525 0.3267 0.1827 0.051 Uiso 1 1 calc GR . . . .
H14B H 0.4358 0.3272 0.2527 0.051 Uiso 1 1 calc GR . . . .
H14C H 0.4437 0.3467 0.1715 0.051 Uiso 1 1 calc GR . . . .
C15 C 0.48270(8) 0.26439(12) 0.03071(7) 0.0170(3) Uani 1 1 d . . . . .
H15 H 0.5210 0.2842 0.0773 0.020 Uiso 1 1 calc R . . . .
C16 C 0.45261(8) 0.15401(12) 0.01948(8) 0.0183(3) Uani 1 1 d . . . . .
H16 H 0.4703 0.0993 0.0580 0.022 Uiso 1 1 calc R . . . .
C17 C 0.39609(9) 0.12269(12) -0.04869(8) 0.0194(3) Uani 1 1 d . . . . .
C18 C 0.37576(9) 0.20635(13) -0.10368(8) 0.0222(3) Uani 1 1 d . . . . .
H18 H 0.3399 0.1881 -0.1517 0.027 Uiso 1 1 calc R . . . .
C19 C 0.40762(9) 0.31543(13) -0.08838(8) 0.0204(3) Uani 1 1 d . . . . .
H19 H 0.3921 0.3715 -0.1262 0.024 Uiso 1 1 calc R . . . .
C20 C 0.36151(9) 0.00655(13) -0.06511(8) 0.0236(3) Uani 1 1 d . . . . .
H20 H 0.3479 -0.0168 -0.1152 0.028 Uiso 1 1 calc R . . . .
C21 C 0.34687(9) -0.07017(13) -0.01808(9) 0.0243(3) Uani 1 1 d . . . . .
H21 H 0.3297 -0.1436 -0.0382 0.029 Uiso 1 1 calc R . . . .
C22 C 0.35381(9) -0.05594(12) 0.06057(8) 0.0217(3) Uani 1 1 d . . . . .
C23 C 0.32172(9) 0.04052(12) 0.08644(9) 0.0232(3) Uani 1 1 d . . . . .
H23 H 0.2952 0.0990 0.0528 0.028 Uiso 1 1 calc R . . . .
C24 C 0.32833(10) 0.05132(13) 0.16041(9) 0.0285(3) Uani 1 1 d . . . . .
H24 H 0.3066 0.1173 0.1774 0.034 Uiso 1 1 calc R . . . .
C25 C 0.36666(12) -0.03382(15) 0.20991(10) 0.0336(4) Uani 1 1 d . . . . .
H25 H 0.3722 -0.0255 0.2609 0.040 Uiso 1 1 calc R . . . .
C26 C 0.39686(11) -0.13101(15) 0.18469(10) 0.0344(4) Uani 1 1 d . . . . .
H26 H 0.4223 -0.1900 0.2184 0.041 Uiso 1 1 calc R . . . .
C27 C 0.39013(10) -0.14249(13) 0.11062(9) 0.0276(3) Uani 1 1 d . . . . .
H27 H 0.4104 -0.2098 0.0937 0.033 Uiso 1 1 calc R . . . .
C101 C 0.89313(10) 0.85370(14) 0.97285(10) 0.0308(3) Uani 1 1 d D . . . .
H101 H 0.9218 0.8948 0.9444 0.037 Uiso 1 1 calc R . . . .
C102 C 0.88924(12) 0.89840(16) 1.03932(11) 0.0386(4) Uani 1 1 d D . . . .
H102 H 0.9154 0.9695 1.0563 0.046 Uiso 1 1 calc R . . . .
C103 C 0.84740(13) 0.83971(18) 1.08086(10) 0.0437(5) Uani 1 1 d D . . . .
H103 H 0.8449 0.8699 1.1266 0.052 Uiso 1 1 calc R . . . .
C104 C 0.80922(12) 0.73680(17) 1.05558(11) 0.0407(4) Uani 1 1 d D . . . .
H104 H 0.7800 0.6965 1.0839 0.049 Uiso 1 1 calc R . . . .
C105 C 0.81321(11) 0.69185(14) 0.98935(10) 0.0332(4) Uani 1 1 d D . . . .
H105 H 0.7866 0.6209 0.9725 0.040 Uiso 1 1 calc R . . . .
C106 C 0.85568(10) 0.74945(14) 0.94725(9) 0.0278(3) Uani 1 1 d D . . . .
C107 C 0.86095(14) 0.69911(17) 0.87581(10) 0.0449(5) Uani 1 1 d D . . . .
H10D H 0.9067 0.7364 0.8614 0.067 Uiso 1 1 calc GR . . . .
H10E H 0.8070 0.7109 0.8372 0.067 Uiso 1 1 calc GR . . . .
H10F H 0.8726 0.6172 0.8823 0.067 Uiso 1 1 calc GR . . . .
C201 C 0.2851(4) 0.9606(6) 0.7204(3) 0.0358(11) Uani 0.609(10) 1 d D U . A 1
H201 H 0.2762 1.0275 0.6908 0.043 Uiso 0.609(10) 1 calc R . . A 1
C202 C 0.2243(3) 0.9274(7) 0.7523(3) 0.0392(13) Uani 0.609(10) 1 d D U . A 1
H202 H 0.1748 0.9722 0.7458 0.047 Uiso 0.609(10) 1 calc R . . A 1
C203 C 0.2357(3) 0.8287(7) 0.7940(3) 0.0396(13) Uani 0.609(10) 1 d D U . A 1
H203 H 0.1933 0.8050 0.8153 0.048 Uiso 0.609(10) 1 calc R . . A 1
C204 C 0.3083(5) 0.7644(6) 0.8046(4) 0.0377(14) Uani 0.609(10) 1 d D U . A 1
H204 H 0.3162 0.6964 0.8331 0.045 Uiso 0.609(10) 1 calc R . . A 1
C205 C 0.3690(6) 0.8000(7) 0.7734(6) 0.0349(13) Uani 0.609(10) 1 d D U . A 1
H205 H 0.4193 0.7563 0.7813 0.042 Uiso 0.609(10) 1 calc R . . A 1
C206 C 0.3588(4) 0.8985(6) 0.7305(5) 0.0326(12) Uani 0.609(10) 1 d D U . A 1
C207 C 0.4237(4) 0.9397(6) 0.6952(4) 0.0631(16) Uani 0.609(10) 1 d D U . A 1
H20A H 0.3952 0.9622 0.6441 0.095 Uiso 0.609(10) 1 calc GR . . A 1
H20B H 0.4641 0.8782 0.6958 0.095 Uiso 0.609(10) 1 calc GR . . A 1
H20C H 0.4540 1.0053 0.7228 0.095 Uiso 0.609(10) 1 calc GR . . A 1
C211 C 0.2616(6) 0.9490(7) 0.7343(5) 0.038(2) Uani 0.391(10) 1 d D U . A 2
H211 H 0.2369 1.0182 0.7117 0.046 Uiso 0.391(10) 1 calc R . . A 2
C212 C 0.2175(5) 0.8818(9) 0.7698(5) 0.0393(19) Uani 0.391(10) 1 d D U . A 2
H212 H 0.1630 0.9042 0.7716 0.047 Uiso 0.391(10) 1 calc R . . A 2
C213 C 0.2535(7) 0.7817(8) 0.8024(4) 0.0379(17) Uani 0.391(10) 1 d D U . A 2
H213 H 0.2236 0.7347 0.8268 0.046 Uiso 0.391(10) 1 calc R . . A 2
C214 C 0.3325(7) 0.7495(10) 0.8000(7) 0.038(2) Uani 0.391(10) 1 d D U . A 2
H214 H 0.3570 0.6805 0.8229 0.046 Uiso 0.391(10) 1 calc R . . A 2
C215 C 0.3759(10) 0.8167(12) 0.7645(10) 0.0363(19) Uani 0.391(10) 1 d D U . A 2
H215 H 0.4305 0.7938 0.7630 0.044 Uiso 0.391(10) 1 calc R . . A 2
C216 C 0.3411(7) 0.9178(10) 0.7309(8) 0.036(2) Uani 0.391(10) 1 d D U . A 2
C217 C 0.3905(8) 0.9908(10) 0.6937(6) 0.079(3) Uani 0.391(10) 1 d D U . A 2
H21A H 0.3546 1.0112 0.6442 0.118 Uiso 0.391(10) 1 calc GR . . A 2
H21B H 0.4402 0.9485 0.6900 0.118 Uiso 0.391(10) 1 calc GR . . A 2
H21C H 0.4091 1.0603 0.7228 0.118 Uiso 0.391(10) 1 calc GR . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.8854(9) . ?
Co1 O1 1.8854(9) 3_665 ?
Co1 O2 1.8781(9) 3_665 ?
Co1 O2 1.8780(9) . ?
Co1 N1 1.9395(11) 3_665 ?
Co1 N1 1.9395(11) . ?
O1 C1 1.3255(16) . ?
O2 C6 1.3259(16) . ?
N1 C15 1.3450(17) . ?
N1 C19 1.3401(18) . ?
C1 C2 1.4029(18) . ?
C1 C6 1.4269(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.3851(19) . ?
C3 C4 1.414(2) . ?
C3 C7 1.5341(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.3918(19) . ?
C5 C6 1.4180(18) . ?
C5 C11 1.533(2) . ?
C7 C8 1.538(2) . ?
C7 C9 1.533(2) . ?
C7 C10 1.528(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.529(2) . ?
C11 C13 1.532(2) . ?
C11 C14 1.541(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.3800(19) . ?
C16 H16 0.9500 . ?
C16 C17 1.399(2) . ?
C17 C18 1.398(2) . ?
C17 C20 1.474(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.340(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.472(2) . ?
C22 C23 1.399(2) . ?
C22 C27 1.397(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(2) . ?
C27 H27 0.9500 . ?
C101 H101 0.9500 . ?
C101 C102 1.386(3) . ?
C101 C106 1.390(2) . ?
C102 H102 0.9500 . ?
C102 C103 1.379(3) . ?
C103 H103 0.9500 . ?
C103 C104 1.379(3) . ?
C104 H104 0.9500 . ?
C104 C105 1.383(3) . ?
C105 H105 0.9500 . ?
C105 C106 1.387(2) . ?
C106 C107 1.505(2) . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C201 H201 0.9500 . ?
C201 C202 1.376(6) . ?
C201 C206 1.383(6) . ?
C202 H202 0.9500 . ?
C202 C203 1.382(6) . ?
C203 H203 0.9500 . ?
C203 C204 1.380(7) . ?
C204 H204 0.9500 . ?
C204 C205 1.375(8) . ?
C205 H205 0.9500 . ?
C205 C206 1.393(7) . ?
C206 C207 1.504(7) . ?
C207 H20A 0.9800 . ?
C207 H20B 0.9800 . ?
C207 H20C 0.9800 . ?
C211 H211 0.9500 . ?
C211 C212 1.378(9) . ?
C211 C216 1.383(10) . ?
C212 H212 0.9500 . ?
C212 C213 1.376(8) . ?
C213 H213 0.9500 . ?
C213 C214 1.372(9) . ?
C214 H214 0.9500 . ?
C214 C215 1.371(11) . ?
C215 H215 0.9500 . ?
C215 C216 1.387(11) . ?
C216 C217 1.498(10) . ?
C217 H21A 0.9800 . ?
C217 H21B 0.9800 . ?
C217 H21C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 180.0 3_665 . ?
O1 Co1 N1 89.12(4) . 3_665 ?
O1 Co1 N1 90.88(4) 3_665 3_665 ?
O1 Co1 N1 89.12(4) 3_665 . ?
O1 Co1 N1 90.88(4) . . ?
O2 Co1 O1 92.42(4) 3_665 . ?
O2 Co1 O1 92.42(4) . 3_665 ?
O2 Co1 O1 87.58(4) 3_665 3_665 ?
O2 Co1 O1 87.58(4) . . ?
O2 Co1 O2 180.0 . 3_665 ?
O2 Co1 N1 89.21(4) . . ?
O2 Co1 N1 89.21(4) 3_665 3_665 ?
O2 Co1 N1 90.79(4) . 3_665 ?
O2 Co1 N1 90.79(4) 3_665 . ?
N1 Co1 N1 180.0 3_665 . ?
C1 O1 Co1 109.30(8) . . ?
C6 O2 Co1 110.19(8) . . ?
C15 N1 Co1 119.68(9) . . ?
C19 N1 Co1 121.77(9) . . ?
C19 N1 C15 118.53(12) . . ?
O1 C1 C2 122.50(12) . . ?
O1 C1 C6 116.90(11) . . ?
C2 C1 C6 120.59(12) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.02(13) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 118.37(12) . . ?
C2 C3 C7 122.06(13) . . ?
C4 C3 C7 119.56(12) . . ?
C3 C4 H4 117.9 . . ?
C5 C4 C3 124.11(12) . . ?
C5 C4 H4 117.9 . . ?
C4 C5 C6 116.65(13) . . ?
C4 C5 C11 123.00(12) . . ?
C6 C5 C11 120.33(12) . . ?
O2 C6 C1 115.80(11) . . ?
O2 C6 C5 124.10(12) . . ?
C5 C6 C1 120.10(12) . . ?
C3 C7 C8 111.98(12) . . ?
C9 C7 C3 110.22(13) . . ?
C9 C7 C8 107.27(13) . . ?
C10 C7 C3 109.61(12) . . ?
C10 C7 C8 108.27(14) . . ?
C10 C7 C9 109.42(14) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 C14 108.44(12) . . ?
C12 C11 C5 112.01(12) . . ?
C12 C11 C13 108.18(13) . . ?
C12 C11 C14 107.51(12) . . ?
C13 C11 C5 110.90(12) . . ?
C13 C11 C14 109.72(14) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15 118.8 . . ?
N1 C15 C16 122.30(12) . . ?
C16 C15 H15 118.8 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.93(13) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C20 123.18(13) . . ?
C18 C17 C16 116.79(13) . . ?
C18 C17 C20 119.96(13) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.12(13) . . ?
C19 C18 H18 119.9 . . ?
N1 C19 C18 122.23(13) . . ?
N1 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C17 C20 H20 116.0 . . ?
C21 C20 C17 128.01(14) . . ?
C21 C20 H20 116.0 . . ?
C20 C21 H21 115.7 . . ?
C20 C21 C22 128.68(14) . . ?
C22 C21 H21 115.7 . . ?
C23 C22 C21 121.67(13) . . ?
C27 C22 C21 119.63(13) . . ?
C27 C22 C23 118.65(14) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.54(14) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.24(15) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.76(16) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.24(15) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 H27 119.7 . . ?
C26 C27 C22 120.52(15) . . ?
C26 C27 H27 119.7 . . ?
C102 C101 H101 119.6 . . ?
C102 C101 C106 120.90(17) . . ?
C106 C101 H101 119.6 . . ?
C101 C102 H102 120.0 . . ?
C103 C102 C101 120.01(18) . . ?
C103 C102 H102 120.0 . . ?
C102 C103 H103 120.2 . . ?
C102 C103 C104 119.56(17) . . ?
C104 C103 H103 120.2 . . ?
C103 C104 H104 119.7 . . ?
C103 C104 C105 120.53(18) . . ?
C105 C104 H104 119.7 . . ?
C104 C105 H105 119.7 . . ?
C104 C105 C106 120.56(17) . . ?
C106 C105 H105 119.7 . . ?
C101 C106 C107 121.30(16) . . ?
C105 C106 C101 118.43(15) . . ?
C105 C106 C107 120.27(17) . . ?
C106 C107 H10D 109.5 . . ?
C106 C107 H10E 109.5 . . ?
C106 C107 H10F 109.5 . . ?
H10D C107 H10E 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C202 C201 H201 119.4 . . ?
C202 C201 C206 121.2(6) . . ?
C206 C201 H201 119.4 . . ?
C201 C202 H202 120.1 . . ?
C201 C202 C203 119.8(5) . . ?
C203 C202 H202 120.1 . . ?
C202 C203 H203 119.9 . . ?
C204 C203 C202 120.3(5) . . ?
C204 C203 H203 119.9 . . ?
C203 C204 H204 120.5 . . ?
C205 C204 C203 119.1(6) . . ?
C205 C204 H204 120.5 . . ?
C204 C205 H205 119.1 . . ?
C204 C205 C206 121.9(7) . . ?
C206 C205 H205 119.1 . . ?
C201 C206 C205 117.7(6) . . ?
C201 C206 C207 119.0(6) . . ?
C205 C206 C207 123.3(6) . . ?
C206 C207 H20A 109.5 . . ?
C206 C207 H20B 109.5 . . ?
C206 C207 H20C 109.5 . . ?
H20A C207 H20B 109.5 . . ?
H20A C207 H20C 109.5 . . ?
H20B C207 H20C 109.5 . . ?
C212 C211 H211 119.4 . . ?
C212 C211 C216 121.3(7) . . ?
C216 C211 H211 119.4 . . ?
C211 C212 H212 120.4 . . ?
C213 C212 C211 119.2(8) . . ?
C213 C212 H212 120.4 . . ?
C212 C213 H213 119.8 . . ?
C214 C213 C212 120.4(9) . . ?
C214 C213 H213 119.8 . . ?
C213 C214 H214 119.9 . . ?
C215 C214 C213 120.1(11) . . ?
C215 C214 H214 119.9 . . ?
C214 C215 H215 119.7 . . ?
C214 C215 C216 120.7(12) . . ?
C216 C215 H215 119.7 . . ?
C211 C216 C215 118.3(10) . . ?
C211 C216 C217 122.0(9) . . ?
C215 C216 C217 119.6(9) . . ?
C216 C217 H21A 109.5 . . ?
C216 C217 H21B 109.5 . . ?
C216 C217 H21C 109.5 . . ?
H21A C217 H21B 109.5 . . ?
H21A C217 H21C 109.5 . . ?
H21B C217 H21C 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
Co1 O1 C1 C2 173.84(10) . . . . ?
Co1 O1 C1 C6 -5.05(13) . . . . ?
Co1 O2 C6 C1 1.07(14) . . . . ?
Co1 O2 C6 C5 -179.07(10) . . . . ?
Co1 N1 C15 C16 176.61(10) . . . . ?
Co1 N1 C19 C18 -177.23(10) . . . . ?
O1 Co1 O2 C6 -3.08(8) . . . . ?
O1 Co1 O2 C6 176.92(8) 3_665 . . . ?
O1 C1 C2 C3 -179.68(12) . . . . ?
O1 C1 C6 O2 2.79(17) . . . . ?
O1 C1 C6 C5 -177.08(11) . . . . ?
O2 Co1 O1 C1 4.49(8) . . . . ?
O2 Co1 O1 C1 -175.51(8) 3_665 . . . ?
N1 Co1 O1 C1 93.67(8) . . . . ?
N1 Co1 O1 C1 -86.33(8) 3_665 . . . ?
N1 Co1 O2 C6 86.01(9) 3_665 . . . ?
N1 Co1 O2 C6 -93.99(9) . . . . ?
N1 C15 C16 C17 -0.1(2) . . . . ?
C1 C2 C3 C4 -2.20(19) . . . . ?
C1 C2 C3 C7 178.47(12) . . . . ?
C2 C1 C6 O2 -176.12(11) . . . . ?
C2 C1 C6 C5 4.01(19) . . . . ?
C2 C3 C4 C5 2.2(2) . . . . ?
C2 C3 C7 C8 -6.68(19) . . . . ?
C2 C3 C7 C9 -126.01(15) . . . . ?
C2 C3 C7 C10 113.50(16) . . . . ?
C3 C4 C5 C6 0.9(2) . . . . ?
C3 C4 C5 C11 -177.48(13) . . . . ?
C4 C3 C7 C8 173.99(13) . . . . ?
C4 C3 C7 C9 54.66(17) . . . . ?
C4 C3 C7 C10 -65.83(18) . . . . ?
C4 C5 C6 O2 176.23(12) . . . . ?
C4 C5 C6 C1 -3.92(19) . . . . ?
C4 C5 C11 C12 -2.1(2) . . . . ?
C4 C5 C11 C13 -123.08(15) . . . . ?
C4 C5 C11 C14 116.38(15) . . . . ?
C6 C1 C2 C3 -0.83(19) . . . . ?
C6 C5 C11 C12 179.60(13) . . . . ?
C6 C5 C11 C13 58.63(17) . . . . ?
C6 C5 C11 C14 -61.91(17) . . . . ?
C7 C3 C4 C5 -178.42(13) . . . . ?
C11 C5 C6 O2 -5.4(2) . . . . ?
C11 C5 C6 C1 174.48(12) . . . . ?
C15 N1 C19 C18 1.3(2) . . . . ?
C15 C16 C17 C18 2.6(2) . . . . ?
C15 C16 C17 C20 179.67(13) . . . . ?
C16 C17 C18 C19 -3.2(2) . . . . ?
C16 C17 C20 C21 29.6(2) . . . . ?
C17 C18 C19 N1 1.3(2) . . . . ?
C17 C20 C21 C22 6.2(3) . . . . ?
C18 C17 C20 C21 -153.37(16) . . . . ?
C19 N1 C15 C16 -1.91(19) . . . . ?
C20 C17 C18 C19 179.61(13) . . . . ?
C20 C21 C22 C23 44.5(2) . . . . ?
C20 C21 C22 C27 -138.15(17) . . . . ?
C21 C22 C23 C24 179.39(14) . . . . ?
C21 C22 C27 C26 -179.68(15) . . . . ?
C22 C23 C24 C25 -0.3(2) . . . . ?
C23 C22 C27 C26 -2.3(2) . . . . ?
C23 C24 C25 C26 -1.3(3) . . . . ?
C24 C25 C26 C27 1.0(3) . . . . ?
C25 C26 C27 C22 0.7(3) . . . . ?
C27 C22 C23 C24 2.0(2) . . . . ?
C101 C102 C103 C104 -0.3(3) . . . . ?
C102 C101 C106 C105 0.9(2) . . . . ?
C102 C101 C106 C107 -178.84(16) . . . . ?
C102 C103 C104 C105 0.5(3) . . . . ?
C103 C104 C105 C106 0.0(3) . . . . ?
C104 C105 C106 C101 -0.7(2) . . . . ?
C104 C105 C106 C107 179.03(16) . . . . ?
C106 C101 C102 C103 -0.4(3) . . . . ?
C201 C202 C203 C204 1.1(7) . . . . ?
C202 C201 C206 C205 0.9(12) . . . . ?
C202 C201 C206 C207 -179.1(6) . . . . ?
C202 C203 C204 C205 0.1(10) . . . . ?
C203 C204 C205 C206 -0.8(14) . . . . ?
C204 C205 C206 C201 0.3(15) . . . . ?
C204 C205 C206 C207 -179.7(8) . . . . ?
C206 C201 C202 C203 -1.6(9) . . . . ?
C211 C212 C213 C214 0.2(12) . . . . ?
C212 C211 C216 C215 -0.3(19) . . . . ?
C212 C211 C216 C217 -178.9(10) . . . . ?
C212 C213 C214 C215 -0.3(17) . . . . ?
C213 C214 C215 C216 0(2) . . . . ?
C214 C215 C216 C211 0(2) . . . . ?
C214 C215 C216 C217 178.9(14) . . . . ?
C216 C211 C212 C213 0.1(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


#===END OF ALL DATA

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
