# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1476087'
_audit_update_record             
;
2016-04-23 deposited with the CCDC.
2016-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C31 H44 Co N7 O5 , C H4 O'
_chemical_formula_sum            'C32 H48 Co N7 O6'
_exptl_crystal_recrystallization_method evaporation
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow

_diffrn_ambient_temperature      173(2)
_diffrn_ambient_pressure         101.3
_chemical_formula_weight         685.70

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_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                   9.2160(3)
_cell_length_b                   26.7430(10)
_cell_length_c                   13.9320(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.9100(10)
_cell_angle_gamma                90.00
_cell_volume                     3408.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    51146
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.48
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6530
_exptl_absorpt_correction_T_max  0.9674
_exptl_absorpt_process_details   abscore,T.Higashi,RIGAKU

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode x-ray'
_diffrn_source_type              rigaku
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'RIGAKU R-AXIS RAPID'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            51146
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7797
_reflns_number_gt                5255
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       RAPID-AUTO
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        RAPID-AUTO
_computing_structure_solution    SIR-2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0506P)²+14.3441P] 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         7797
_refine_ls_number_parameters     433
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0854
_refine_ls_wR_factor_ref         0.2107
_refine_ls_wR_factor_gt          0.1948
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2894(7) -0.0169(3) 0.2252(5) 0.0626(18) Uani 1 1 d . . .
C2 C 0.3212(6) 0.0305(2) 0.2765(5) 0.0594(17) Uani 1 1 d . . .
H2A H 0.3019 0.0267 0.3445 0.071 Uiso 1 1 calc R . .
H2B H 0.2553 0.0568 0.2462 0.071 Uiso 1 1 calc R . .
C3 C 0.4776(6) 0.04635(19) 0.2742(4) 0.0425(12) Uani 1 1 d . . .
H3A H 0.4945 0.0493 0.2056 0.051 Uiso 1 1 calc R . .
H3B H 0.5411 0.0190 0.3029 0.051 Uiso 1 1 calc R . .
C4 C 0.4031(6) 0.09062(18) 0.4995(4) 0.0367(11) Uani 1 1 d . . .
C5 C 0.3707(7) 0.0726(2) 0.5956(4) 0.0501(14) Uani 1 1 d . . .
H5A H 0.3065 0.0433 0.5870 0.075 Uiso 1 1 calc R . .
H5B H 0.3220 0.0991 0.6281 0.075 Uiso 1 1 calc R . .
H5C H 0.4621 0.0634 0.6350 0.075 Uiso 1 1 calc R . .
C6 C 0.3027(5) 0.12138(19) 0.4349(4) 0.0380(11) Uani 1 1 d . . .
C7 C 0.1572(6) 0.1388(2) 0.4600(4) 0.0478(14) Uani 1 1 d . . .
H7A H 0.1276 0.1690 0.4231 0.072 Uiso 1 1 calc R . .
H7B H 0.1646 0.1461 0.5293 0.072 Uiso 1 1 calc R . .
H7C H 0.0842 0.1125 0.4440 0.072 Uiso 1 1 calc R . .
C8 C 0.7912(5) 0.1016(2) 0.2493(4) 0.0401(12) Uani 1 1 d . . .
C9 C 0.9414(6) 0.0890(2) 0.2285(5) 0.0545(16) Uani 1 1 d . . .
H9A H 1.0051 0.1182 0.2421 0.082 Uiso 1 1 calc R . .
H9B H 0.9390 0.0797 0.1603 0.082 Uiso 1 1 calc R . .
H9C H 0.9792 0.0610 0.2693 0.082 Uiso 1 1 calc R . .
C10 C 0.6866(6) 0.1310(2) 0.1845(4) 0.0413(12) Uani 1 1 d . . .
C11 C 0.7160(7) 0.1485(2) 0.0869(4) 0.0513(14) Uani 1 1 d . . .
H11A H 0.7167 0.1197 0.0433 0.077 Uiso 1 1 calc R . .
H11B H 0.8112 0.1652 0.0922 0.077 Uiso 1 1 calc R . .
H11C H 0.6395 0.1719 0.0610 0.077 Uiso 1 1 calc R . .
C16 C 0.5724(5) 0.21936(18) 0.3910(4) 0.0368(11) Uani 1 1 d . . .
H16 H 0.4903 0.2224 0.3432 0.044 Uiso 1 1 calc R . .
C15 C 0.6301(6) 0.26220(19) 0.4369(4) 0.0381(11) Uani 1 1 d . . .
H15 H 0.5873 0.2939 0.4208 0.046 Uiso 1 1 calc R . .
C14 C 0.7492(5) 0.25864(19) 0.5057(4) 0.0367(11) Uani 1 1 d . . .
H14 H 0.7918 0.2877 0.5365 0.044 Uiso 1 1 calc R . .
C13 C 0.8063(5) 0.21140(18) 0.5296(3) 0.0333(10) Uani 1 1 d . . .
C12 C 0.7448(5) 0.17026(19) 0.4797(4) 0.0346(10) Uani 1 1 d . . .
H12 H 0.7867 0.1383 0.4941 0.042 Uiso 1 1 calc R . .
C17 C 0.9450(5) 0.17061(19) 0.6600(4) 0.0367(11) Uani 1 1 d . . .
H17 H 0.8647 0.1487 0.6636 0.044 Uiso 1 1 calc R . .
C18 C 1.0800(5) 0.16246(18) 0.7239(3) 0.0345(10) Uani 1 1 d . . .
C23 C 1.0869(5) 0.12290(18) 0.7910(4) 0.0348(11) Uani 1 1 d . . .
H23 H 1.0023 0.1031 0.7956 0.042 Uiso 1 1 calc R . .
C22 C 1.2157(5) 0.11222(18) 0.8509(3) 0.0352(10) Uani 1 1 d . A .
C21 C 1.3377(5) 0.14223(19) 0.8391(4) 0.0360(11) Uani 1 1 d . . .
H21 H 1.4272 0.1345 0.8775 0.043 Uiso 1 1 calc R . .
C20 C 1.3375(5) 0.18219(18) 0.7761(4) 0.0341(10) Uani 1 1 d . . .
C19 C 1.2056(5) 0.19225(18) 0.7168(3) 0.0334(10) Uani 1 1 d . . .
C28 C 1.2221(6) 0.06946(19) 0.9237(4) 0.0393(11) Uani 1 1 d . . .
C24 C 1.4760(5) 0.2134(2) 0.7669(4) 0.0398(12) Uani 1 1 d . . .
C25 C 1.4480(6) 0.2689(2) 0.7862(5) 0.0487(14) Uani 1 1 d . . .
H25A H 1.3696 0.2813 0.7384 0.073 Uiso 1 1 calc R . .
H25B H 1.5374 0.2880 0.7813 0.073 Uiso 1 1 calc R . .
H25C H 1.4191 0.2727 0.8512 0.073 Uiso 1 1 calc R . .
C26 C 1.6046(6) 0.1975(3) 0.8411(6) 0.069(2) Uani 1 1 d . . .
H26A H 1.5756 0.1997 0.9063 0.104 Uiso 1 1 calc R . .
H26B H 1.6880 0.2196 0.8361 0.104 Uiso 1 1 calc R . .
H26C H 1.6321 0.1629 0.8281 0.104 Uiso 1 1 calc R . .
C27 C 1.5195(7) 0.2068(3) 0.6645(5) 0.069(2) Uani 1 1 d . . .
H27A H 1.5438 0.1716 0.6544 0.104 Uiso 1 1 calc R . .
H27B H 1.6048 0.2277 0.6572 0.104 Uiso 1 1 calc R . .
H27C H 1.4378 0.2167 0.6168 0.104 Uiso 1 1 calc R . .
N1 N 0.2676(8) -0.0533(2) 0.1850(5) 0.087(2) Uani 1 1 d . . .
N2 N 0.5231(4) 0.08070(15) 0.4618(3) 0.0357(9) Uani 1 1 d . . .
N3 N 0.3533(4) 0.13192(15) 0.3541(3) 0.0344(9) Uani 1 1 d . . .
N4 N 0.7368(4) 0.08801(15) 0.3281(3) 0.0389(10) Uani 1 1 d . . .
N5 N 0.5635(5) 0.13876(15) 0.2193(3) 0.0366(9) Uani 1 1 d . . .
N6 N 0.6287(4) 0.17368(14) 0.4118(3) 0.0313(8) Uani 1 1 d . . .
N7 N 0.9321(4) 0.20676(16) 0.5990(3) 0.0358(9) Uani 1 1 d . . .
O1 O 0.6280(4) 0.05190(13) 0.5140(3) 0.0455(9) Uani 1 1 d . . .
H1 H 0.6991 0.0481 0.4822 0.068 Uiso 1 1 calc R . .
O2 O 0.2742(4) 0.15976(13) 0.2858(3) 0.0416(8) Uani 1 1 d . . .
O3 O 0.8132(4) 0.06019(14) 0.3962(3) 0.0465(9) Uani 1 1 d . . .
O4 O 0.4535(4) 0.16467(14) 0.1681(3) 0.0461(9) Uani 1 1 d . . .
H4 H 0.3821 0.1664 0.2002 0.069 Uiso 1 1 calc R . .
O5 O 1.1988(4) 0.23119(14) 0.6545(3) 0.0445(9) Uani 1 1 d . . .
H5 H 1.1140 0.2332 0.6249 0.067 Uiso 1 1 calc R . .
Co1 Co 0.54532(7) 0.11026(2) 0.34132(5) 0.03234(19) Uani 1 1 d . . .
C29A C 1.1187(9) 0.0812(3) 0.9993(6) 0.062(2) Uani 0.820(8) 1 d P A 1
H29A H 1.1219 0.0538 1.0463 0.094 Uiso 0.820(8) 1 calc PR A 1
H29B H 1.0188 0.0850 0.9671 0.094 Uiso 0.820(8) 1 calc PR A 1
H29C H 1.1495 0.1124 1.0329 0.094 Uiso 0.820(8) 1 calc PR A 1
C30A C 1.1794(11) 0.0207(3) 0.8726(6) 0.065(3) Uani 0.820(8) 1 d P A 1
H30A H 1.1915 -0.0069 0.9193 0.098 Uiso 0.820(8) 1 calc PR A 1
H30B H 1.2420 0.0149 0.8216 0.098 Uiso 0.820(8) 1 calc PR A 1
H30C H 1.0771 0.0224 0.8439 0.098 Uiso 0.820(8) 1 calc PR A 1
C31A C 1.3764(9) 0.0627(3) 0.9812(6) 0.059(2) Uani 0.820(8) 1 d P A 1
H31A H 1.3978 0.0912 1.0249 0.088 Uiso 0.820(8) 1 calc PR A 1
H31B H 1.4499 0.0610 0.9360 0.088 Uiso 0.820(8) 1 calc PR A 1
H31C H 1.3787 0.0318 1.0189 0.088 Uiso 0.820(8) 1 calc PR A 1
C29B C 1.059(3) 0.0433(12) 0.926(2) 0.042(8) Uiso 0.180(8) 1 d P A 2
H29D H 1.0653 0.0175 0.9759 0.064 Uiso 0.180(8) 1 calc PR A 2
H29E H 1.0273 0.0280 0.8626 0.064 Uiso 0.180(8) 1 calc PR A 2
H29F H 0.9884 0.0688 0.9396 0.064 Uiso 0.180(8) 1 calc PR A 2
C30B C 1.316(4) 0.0264(12) 0.887(2) 0.047(8) Uiso 0.180(8) 1 d P A 2
H30D H 1.4178 0.0374 0.8888 0.071 Uiso 0.180(8) 1 calc PR A 2
H30E H 1.2778 0.0179 0.8198 0.071 Uiso 0.180(8) 1 calc PR A 2
H30F H 1.3111 -0.0031 0.9277 0.071 Uiso 0.180(8) 1 calc PR A 2
C31B C 1.283(4) 0.0874(12) 1.022(2) 0.048(8) Uiso 0.180(8) 1 d P A 2
H31D H 1.3220 0.1213 1.0166 0.071 Uiso 0.180(8) 1 calc PR A 2
H31E H 1.3623 0.0650 1.0484 0.071 Uiso 0.180(8) 1 calc PR A 2
H31F H 1.2062 0.0877 1.0642 0.071 Uiso 0.180(8) 1 calc PR A 2
O10 O 0.0843(19) 0.0145(6) 0.4290(12) 0.303(8) Uiso 1 1 d D . .
H10 H 0.0215 0.0371 0.4175 0.454 Uiso 1 1 calc RD . .
C50 C 0.0282(19) -0.0308(6) 0.3890(13) 0.204(7) Uiso 1 1 d D . .
H50A H 0.1070 -0.0499 0.3650 0.306 Uiso 1 1 calc R . .
H50B H -0.0481 -0.0237 0.3355 0.306 Uiso 1 1 calc R . .
H50C H -0.0135 -0.0502 0.4387 0.306 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
C1 N1 1.130(8) . ?
C1 C2 1.467(8) . ?
C2 C3 1.507(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 Co1 2.011(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N2 1.307(6) . ?
C4 C6 1.463(7) . ?
C4 C5 1.488(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N3 1.300(6) . ?
C6 C7 1.500(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N4 1.311(7) . ?
C8 C10 1.468(8) . ?
C8 C9 1.487(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N5 1.303(7) . ?
C10 C11 1.493(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C16 N6 1.345(6) . ?
C16 C15 1.386(7) . ?
C16 H16 0.9500 . ?
C15 C14 1.371(7) . ?
C15 H15 0.9500 . ?
C14 C13 1.393(7) . ?
C14 H14 0.9500 . ?
C13 C12 1.385(7) . ?
C13 N7 1.424(6) . ?
C12 N6 1.343(6) . ?
C12 H12 0.9500 . ?
C17 N7 1.283(6) . ?
C17 C18 1.456(7) . ?
C17 H17 0.9500 . ?
C18 C23 1.409(7) . ?
C18 C19 1.418(7) . ?
C23 C22 1.396(7) . ?
C23 H23 0.9500 . ?
C22 C21 1.407(7) . ?
C22 C28 1.525(7) . ?
C21 C20 1.383(7) . ?
C21 H21 0.9500 . ?
C20 C19 1.411(7) . ?
C20 C24 1.542(7) . ?
C19 O5 1.353(6) . ?
C28 C31B 1.49(3) . ?
C28 C30A 1.515(9) . ?
C28 C29A 1.536(8) . ?
C28 C31A 1.557(9) . ?
C28 C30B 1.57(3) . ?
C28 C29B 1.66(3) . ?
C24 C25 1.536(8) . ?
C24 C26 1.536(8) . ?
C24 C27 1.537(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N2 O1 1.374(5) . ?
N2 Co1 1.889(4) . ?
N3 O2 1.350(5) . ?
N3 Co1 1.891(4) . ?
N4 O3 1.338(6) . ?
N4 Co1 1.892(4) . ?
N5 O4 1.357(5) . ?
N5 Co1 1.889(4) . ?
N6 Co1 2.062(4) . ?
O1 H1 0.8400 . ?
O4 H4 0.8400 . ?
O5 H5 0.8400 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
O10 C50 1.404(9) . ?
O10 H10 0.8400 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 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
N1 C1 C2 178.6(8) . . ?
C1 C2 C3 111.6(5) . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C2 C3 Co1 118.3(4) . . ?
C2 C3 H3A 107.7 . . ?
Co1 C3 H3A 107.7 . . ?
C2 C3 H3B 107.7 . . ?
Co1 C3 H3B 107.7 . . ?
H3A C3 H3B 107.1 . . ?
N2 C4 C6 111.8(4) . . ?
N2 C4 C5 124.5(5) . . ?
C6 C4 C5 123.7(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C4 112.8(4) . . ?
N3 C6 C7 123.9(5) . . ?
C4 C6 C7 123.2(5) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 C10 112.0(4) . . ?
N4 C8 C9 124.0(5) . . ?
C10 C8 C9 124.0(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N5 C10 C8 113.1(5) . . ?
N5 C10 C11 123.4(5) . . ?
C8 C10 C11 123.4(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N6 C16 C15 122.3(5) . . ?
N6 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C14 C15 C16 119.7(5) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C14 C13 118.5(5) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C12 C13 C14 118.7(4) . . ?
C12 C13 N7 121.5(4) . . ?
C14 C13 N7 119.6(4) . . ?
N6 C12 C13 122.8(5) . . ?
N6 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
N7 C17 C18 121.4(5) . . ?
N7 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C23 C18 C19 119.7(4) . . ?
C23 C18 C17 119.0(4) . . ?
C19 C18 C17 121.2(5) . . ?
C22 C23 C18 121.2(4) . . ?
C22 C23 H23 119.4 . . ?
C18 C23 H23 119.4 . . ?
C23 C22 C21 116.6(5) . . ?
C23 C22 C28 120.8(4) . . ?
C21 C22 C28 122.6(4) . . ?
C20 C21 C22 125.1(5) . . ?
C20 C21 H21 117.5 . . ?
C22 C21 H21 117.5 . . ?
C21 C20 C19 117.0(4) . . ?
C21 C20 C24 122.2(4) . . ?
C19 C20 C24 120.8(4) . . ?
O5 C19 C20 119.5(4) . . ?
O5 C19 C18 120.1(4) . . ?
C20 C19 C18 120.3(4) . . ?
C31B C28 C30A 139.0(14) . . ?
C31B C28 C22 110.3(13) . . ?
C30A C28 C22 110.3(5) . . ?
C31B C28 C29A 60.3(13) . . ?
C30A C28 C29A 110.6(6) . . ?
C22 C28 C29A 109.0(5) . . ?
C31B C28 C31A 49.0(13) . . ?
C30A C28 C31A 108.2(6) . . ?
C22 C28 C31A 112.9(5) . . ?
C29A C28 C31A 105.9(6) . . ?
C31B C28 C30B 112.1(18) . . ?
C30A C28 C30B 48.2(12) . . ?
C22 C28 C30B 108.1(12) . . ?
C29A C28 C30B 142.3(13) . . ?
C31A C28 C30B 65.1(13) . . ?
C31B C28 C29B 111.4(17) . . ?
C30A C28 C29B 57.3(11) . . ?
C22 C28 C29B 111.4(11) . . ?
C29A C28 C29B 55.8(11) . . ?
C31A C28 C29B 135.6(11) . . ?
C30B C28 C29B 103.4(17) . . ?
C25 C24 C26 106.4(5) . . ?
C25 C24 C27 110.0(5) . . ?
C26 C24 C27 109.0(5) . . ?
C25 C24 C20 110.5(4) . . ?
C26 C24 C20 111.9(4) . . ?
C27 C24 C20 109.0(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C4 N2 O1 118.5(4) . . ?
C4 N2 Co1 117.3(3) . . ?
O1 N2 Co1 124.1(3) . . ?
C6 N3 O2 120.6(4) . . ?
C6 N3 Co1 116.9(3) . . ?
O2 N3 Co1 122.3(3) . . ?
C8 N4 O3 121.8(4) . . ?
C8 N4 Co1 116.7(4) . . ?
O3 N4 Co1 121.5(3) . . ?
C10 N5 O4 121.0(4) . . ?
C10 N5 Co1 116.5(4) . . ?
O4 N5 Co1 122.5(3) . . ?
C12 N6 C16 117.9(4) . . ?
C12 N6 Co1 119.9(3) . . ?
C16 N6 Co1 122.2(3) . . ?
C17 N7 C13 121.2(4) . . ?
N2 O1 H1 109.5 . . ?
N5 O4 H4 109.5 . . ?
C19 O5 H5 109.5 . . ?
N5 Co1 N2 178.51(18) . . ?
N5 Co1 N3 98.43(18) . . ?
N2 Co1 N3 80.89(18) . . ?
N5 Co1 N4 81.61(19) . . ?
N2 Co1 N4 99.05(19) . . ?
N3 Co1 N4 179.47(19) . . ?
N5 Co1 C3 88.9(2) . . ?
N2 Co1 C3 89.8(2) . . ?
N3 Co1 C3 93.6(2) . . ?
N4 Co1 C3 85.9(2) . . ?
N5 Co1 N6 91.64(17) . . ?
N2 Co1 N6 89.70(16) . . ?
N3 Co1 N6 90.15(16) . . ?
N4 Co1 N6 90.38(16) . . ?
C3 Co1 N6 176.11(19) . . ?
C28 C29A H29A 109.5 . . ?
C28 C29A H29B 109.5 . . ?
C28 C29A H29C 109.5 . . ?
C28 C30A H30A 109.5 . . ?
C28 C30A H30B 109.5 . . ?
C28 C30A H30C 109.5 . . ?
C28 C31A H31A 109.5 . . ?
C28 C31A H31B 109.5 . . ?
C28 C31A H31C 109.5 . . ?
C28 C29B H29D 109.5 . . ?
C28 C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C28 C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C28 C30B H30D 109.5 . . ?
C28 C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C28 C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C28 C31B H31D 109.5 . . ?
C28 C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C28 C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C50 O10 H10 109.5 . . ?
O10 C50 H50A 109.5 . . ?
O10 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O10 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -7(36) . . . . ?
C1 C2 C3 Co1 -179.6(5) . . . . ?
N2 C4 C6 N3 0.5(6) . . . . ?
C5 C4 C6 N3 -178.8(5) . . . . ?
N2 C4 C6 C7 -179.5(5) . . . . ?
C5 C4 C6 C7 1.2(8) . . . . ?
N4 C8 C10 N5 1.7(6) . . . . ?
C9 C8 C10 N5 -177.7(5) . . . . ?
N4 C8 C10 C11 -175.9(5) . . . . ?
C9 C8 C10 C11 4.7(8) . . . . ?
N6 C16 C15 C14 0.4(8) . . . . ?
C16 C15 C14 C13 -1.9(7) . . . . ?
C15 C14 C13 C12 3.0(7) . . . . ?
C15 C14 C13 N7 178.4(4) . . . . ?
C14 C13 C12 N6 -2.7(7) . . . . ?
N7 C13 C12 N6 -178.1(4) . . . . ?
N7 C17 C18 C23 178.5(5) . . . . ?
N7 C17 C18 C19 -4.1(7) . . . . ?
C19 C18 C23 C22 -0.2(7) . . . . ?
C17 C18 C23 C22 177.2(4) . . . . ?
C18 C23 C22 C21 -1.2(7) . . . . ?
C18 C23 C22 C28 179.7(4) . . . . ?
C23 C22 C21 C20 2.6(7) . . . . ?
C28 C22 C21 C20 -178.4(5) . . . . ?
C22 C21 C20 C19 -2.3(7) . . . . ?
C22 C21 C20 C24 -179.8(5) . . . . ?
C21 C20 C19 O5 179.3(4) . . . . ?
C24 C20 C19 O5 -3.1(7) . . . . ?
C21 C20 C19 C18 0.7(7) . . . . ?
C24 C20 C19 C18 178.2(4) . . . . ?
C23 C18 C19 O5 -178.1(4) . . . . ?
C17 C18 C19 O5 4.5(7) . . . . ?
C23 C18 C19 C20 0.5(7) . . . . ?
C17 C18 C19 C20 -176.8(4) . . . . ?
C23 C22 C28 C31B -128.8(15) . . . . ?
C21 C22 C28 C31B 52.3(15) . . . . ?
C23 C22 C28 C30A 57.2(7) . . . . ?
C21 C22 C28 C30A -121.7(6) . . . . ?
C23 C22 C28 C29A -64.3(7) . . . . ?
C21 C22 C28 C29A 116.7(6) . . . . ?
C23 C22 C28 C31A 178.3(5) . . . . ?
C21 C22 C28 C31A -0.7(7) . . . . ?
C23 C22 C28 C30B 108.4(14) . . . . ?
C21 C22 C28 C30B -70.5(14) . . . . ?
C23 C22 C28 C29B -4.5(13) . . . . ?
C21 C22 C28 C29B 176.5(12) . . . . ?
C21 C20 C24 C25 -123.4(5) . . . . ?
C19 C20 C24 C25 59.2(6) . . . . ?
C21 C20 C24 C26 -5.0(7) . . . . ?
C19 C20 C24 C26 177.6(5) . . . . ?
C21 C20 C24 C27 115.7(6) . . . . ?
C19 C20 C24 C27 -61.7(7) . . . . ?
C6 C4 N2 O1 -179.7(4) . . . . ?
C5 C4 N2 O1 -0.4(7) . . . . ?
C6 C4 N2 Co1 3.7(6) . . . . ?
C5 C4 N2 Co1 -177.0(4) . . . . ?
C4 C6 N3 O2 179.6(4) . . . . ?
C7 C6 N3 O2 -0.5(8) . . . . ?
C4 C6 N3 Co1 -4.4(6) . . . . ?
C7 C6 N3 Co1 175.5(4) . . . . ?
C10 C8 N4 O3 178.9(4) . . . . ?
C9 C8 N4 O3 -1.7(8) . . . . ?
C10 C8 N4 Co1 -1.7(6) . . . . ?
C9 C8 N4 Co1 177.8(4) . . . . ?
C8 C10 N5 O4 -179.0(4) . . . . ?
C11 C10 N5 O4 -1.3(8) . . . . ?
C8 C10 N5 Co1 -1.0(6) . . . . ?
C11 C10 N5 Co1 176.6(4) . . . . ?
C13 C12 N6 C16 1.2(7) . . . . ?
C13 C12 N6 Co1 179.9(4) . . . . ?
C15 C16 N6 C12 0.0(7) . . . . ?
C15 C16 N6 Co1 -178.7(4) . . . . ?
C18 C17 N7 C13 173.0(4) . . . . ?
C12 C13 N7 C17 -42.6(7) . . . . ?
C14 C13 N7 C17 142.1(5) . . . . ?
C10 N5 Co1 N2 -116(7) . . . . ?
O4 N5 Co1 N2 62(8) . . . . ?
C10 N5 Co1 N3 -179.3(4) . . . . ?
O4 N5 Co1 N3 -1.4(4) . . . . ?
C10 N5 Co1 N4 0.1(4) . . . . ?
O4 N5 Co1 N4 178.0(4) . . . . ?
C10 N5 Co1 C3 -85.9(4) . . . . ?
O4 N5 Co1 C3 92.0(4) . . . . ?
C10 N5 Co1 N6 90.3(4) . . . . ?
O4 N5 Co1 N6 -91.8(4) . . . . ?
C4 N2 Co1 N5 -68(7) . . . . ?
O1 N2 Co1 N5 116(7) . . . . ?
C4 N2 Co1 N3 -4.8(4) . . . . ?
O1 N2 Co1 N3 178.8(4) . . . . ?
C4 N2 Co1 N4 175.8(4) . . . . ?
O1 N2 Co1 N4 -0.6(4) . . . . ?
C4 N2 Co1 C3 -98.4(4) . . . . ?
O1 N2 Co1 C3 85.2(4) . . . . ?
C4 N2 Co1 N6 85.4(4) . . . . ?
O1 N2 Co1 N6 -91.0(4) . . . . ?
C6 N3 Co1 N5 -176.3(4) . . . . ?
O2 N3 Co1 N5 -0.4(4) . . . . ?
C6 N3 Co1 N2 5.1(4) . . . . ?
O2 N3 Co1 N2 -179.0(4) . . . . ?
C6 N3 Co1 N4 89(24) . . . . ?
O2 N3 Co1 N4 -95(24) . . . . ?
C6 N3 Co1 C3 94.3(4) . . . . ?
O2 N3 Co1 C3 -89.8(4) . . . . ?
C6 N3 Co1 N6 -84.6(4) . . . . ?
O2 N3 Co1 N6 91.3(4) . . . . ?
C8 N4 Co1 N5 0.9(4) . . . . ?
O3 N4 Co1 N5 -179.6(4) . . . . ?
C8 N4 Co1 N2 179.6(4) . . . . ?
O3 N4 Co1 N2 -1.0(4) . . . . ?
C8 N4 Co1 N3 95(24) . . . . ?
O3 N4 Co1 N3 -85(24) . . . . ?
C8 N4 Co1 C3 90.4(4) . . . . ?
O3 N4 Co1 C3 -90.1(4) . . . . ?
C8 N4 Co1 N6 -90.7(4) . . . . ?
O3 N4 Co1 N6 88.8(4) . . . . ?
C2 C3 Co1 N5 -112.0(5) . . . . ?
C2 C3 Co1 N2 67.2(5) . . . . ?
C2 C3 Co1 N3 -13.6(5) . . . . ?
C2 C3 Co1 N4 166.3(5) . . . . ?
C2 C3 Co1 N6 150(3) . . . . ?
C12 N6 Co1 N5 -125.0(4) . . . . ?
C16 N6 Co1 N5 53.6(4) . . . . ?
C12 N6 Co1 N2 55.7(4) . . . . ?
C16 N6 Co1 N2 -125.7(4) . . . . ?
C12 N6 Co1 N3 136.5(4) . . . . ?
C16 N6 Co1 N3 -44.8(4) . . . . ?
C12 N6 Co1 N4 -43.4(4) . . . . ?
C16 N6 Co1 N4 135.2(4) . . . . ?
C12 N6 Co1 C3 -27(3) . . . . ?
C16 N6 Co1 C3 152(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.035
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1476088'
_audit_update_record             
;
2016-04-23 deposited with the CCDC.
2016-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C31 H44 Co N7 O5 , C H4 O'
_chemical_formula_sum            'C32 H48 Co N7 O6'
_exptl_crystal_recrystallization_method evaporation
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow

_diffrn_ambient_temperature      173(2)
_diffrn_ambient_pressure         101.3
_chemical_formula_weight         685.70

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_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                   9.1680(6)
_cell_length_b                   26.964(2)
_cell_length_c                   14.0240(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.328(2)
_cell_angle_gamma                90.00
_cell_volume                     3438.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    30650
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.47
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6532
_exptl_absorpt_correction_T_max  0.9677
_exptl_absorpt_process_details   abscore,T.Higashi,RIGAKU

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode x-ray'
_diffrn_source_type              rigaku
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'RIGAKU R-AXIS RAPID'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30650
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_av_sigmaI/netI    0.0788
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.47
_reflns_number_total             7531
_reflns_number_gt                4099
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       RAPID-AUTO
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        RAPID-AUTO
_computing_structure_solution    SIR-2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(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)+(0.0436P)²+7.7299P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7531
_refine_ls_number_parameters     451
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1530
_refine_ls_R_factor_gt           0.0839
_refine_ls_wR_factor_ref         0.1922
_refine_ls_wR_factor_gt          0.1600
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.006
_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
C4 C 0.6288(6) 0.09189(18) 0.4793(4) 0.0497(12) Uani 1 1 d . . .
C5 C 0.6612(7) 0.0742(2) 0.3843(4) 0.0655(16) Uani 1 1 d . . .
H5A H 0.7148 0.0427 0.3922 0.098 Uiso 1 1 calc R . .
H5B H 0.7213 0.0989 0.3560 0.098 Uiso 1 1 calc R . .
H5C H 0.5688 0.0693 0.3419 0.098 Uiso 1 1 calc R . .
C6 C 0.7319(5) 0.12124(18) 0.5450(4) 0.0510(13) Uani 1 1 d . . .
C7 C 0.8797(6) 0.1378(2) 0.5211(4) 0.0667(16) Uani 1 1 d . . .
H7A H 0.8663 0.1633 0.4709 0.100 Uiso 1 1 calc R . .
H7B H 0.9319 0.1094 0.4979 0.100 Uiso 1 1 calc R . .
H7C H 0.9373 0.1515 0.5788 0.100 Uiso 1 1 calc R . .
C8 C 0.2480(6) 0.10007(19) 0.7286(4) 0.0547(14) Uani 1 1 d . . .
C9 C 0.0977(6) 0.0866(2) 0.7526(5) 0.0722(18) Uani 1 1 d . . .
H9A H 0.0320 0.1153 0.7408 0.108 Uiso 1 1 calc R . .
H9B H 0.1045 0.0770 0.8204 0.108 Uiso 1 1 calc R . .
H9C H 0.0585 0.0588 0.7121 0.108 Uiso 1 1 calc R . .
C10 C 0.3532(6) 0.1290(2) 0.7941(4) 0.0571(14) Uani 1 1 d . . .
C11 C 0.3255(7) 0.1458(2) 0.8920(4) 0.0757(18) Uani 1 1 d . . .
H11A H 0.3174 0.1169 0.9333 0.113 Uiso 1 1 calc R . .
H11B H 0.2337 0.1649 0.8867 0.113 Uiso 1 1 calc R . .
H11C H 0.4071 0.1668 0.9202 0.113 Uiso 1 1 calc R . .
C16 C 0.4656(6) 0.21870(19) 0.5944(4) 0.0491(12) Uani 1 1 d . . .
H16 H 0.5496 0.2209 0.6415 0.059 Uiso 1 1 calc R . .
C15 C 0.4079(6) 0.26167(19) 0.5501(4) 0.0538(13) Uani 1 1 d . . .
H15 H 0.4516 0.2929 0.5671 0.065 Uiso 1 1 calc R . .
C14 C 0.2868(6) 0.25871(19) 0.4811(4) 0.0518(13) Uani 1 1 d . . .
H14 H 0.2444 0.2878 0.4511 0.062 Uiso 1 1 calc R . .
C13 C 0.2292(5) 0.21308(18) 0.4570(4) 0.0457(12) Uani 1 1 d . . .
C12 C 0.2893(5) 0.17129(18) 0.5050(4) 0.0455(11) Uani 1 1 d . . .
H12 H 0.2464 0.1398 0.4893 0.055 Uiso 1 1 calc R . .
C17 C 0.0852(6) 0.1729(2) 0.3281(4) 0.0510(13) Uani 1 1 d . . .
C18 C -0.0502(6) 0.16473(18) 0.2649(4) 0.0497(12) Uani 1 1 d . . .
C23 C -0.0585(6) 0.12499(19) 0.2004(4) 0.0575(14) Uani 1 1 d . . .
H23 H 0.0254 0.1047 0.1975 0.069 Uiso 1 1 calc R . .
C22 C -0.1865(7) 0.1148(2) 0.1408(4) 0.0595(14) Uani 1 1 d . B .
C21 C -0.3071(6) 0.14538(19) 0.1491(4) 0.0521(13) Uani 1 1 d . . .
H21 H -0.3963 0.1382 0.1092 0.062 Uiso 1 1 calc R . .
C20 C -0.3063(5) 0.18543(19) 0.2112(4) 0.0478(12) Uani 1 1 d . . .
C19 C -0.1734(5) 0.19513(18) 0.2692(3) 0.0455(12) Uani 1 1 d . . .
C28 C -0.1950(8) 0.0710(2) 0.0710(5) 0.0792(19) Uani 1 1 d . . .
C24 C -0.4449(5) 0.2166(2) 0.2165(4) 0.0520(13) Uani 1 1 d . . .
C25 C -0.4156(6) 0.2710(2) 0.1962(4) 0.0665(16) Uani 1 1 d . . .
H25A H -0.3283 0.2822 0.2384 0.100 Uiso 1 1 calc R . .
H25B H -0.5007 0.2910 0.2083 0.100 Uiso 1 1 calc R . .
H25C H -0.3989 0.2748 0.1290 0.100 Uiso 1 1 calc R . .
C26 C -0.5747(7) 0.2004(3) 0.1442(5) 0.094(2) Uani 1 1 d . . .
H26A H -0.5480 0.2031 0.0789 0.141 Uiso 1 1 calc R . .
H26B H -0.6594 0.2218 0.1502 0.141 Uiso 1 1 calc R . .
H26C H -0.6001 0.1660 0.1569 0.141 Uiso 1 1 calc R . .
C27 C -0.4917(7) 0.2118(3) 0.3175(4) 0.081(2) Uani 1 1 d . . .
H27A H -0.5136 0.1770 0.3300 0.122 Uiso 1 1 calc R . .
H27B H -0.5795 0.2320 0.3215 0.122 Uiso 1 1 calc R . .
H27C H -0.4117 0.2232 0.3655 0.122 Uiso 1 1 calc R . .
N2 N 0.5086(5) 0.08299(15) 0.5156(3) 0.0501(10) Uani 1 1 d . A .
N3 N 0.6811(4) 0.13138(15) 0.6246(3) 0.0476(10) Uani 1 1 d . A .
N4 N 0.3008(5) 0.08775(16) 0.6503(3) 0.0536(11) Uani 1 1 d . A .
N5 N 0.4762(5) 0.13688(16) 0.7600(3) 0.0533(11) Uani 1 1 d . A .
N6 N 0.4058(4) 0.17413(14) 0.5726(3) 0.0444(9) Uani 1 1 d . A .
N7 N 0.1011(4) 0.20915(16) 0.3887(3) 0.0497(10) Uani 1 1 d . . .
O1 O 0.4022(4) 0.05575(13) 0.4641(3) 0.0649(10) Uani 1 1 d . . .
H1 H 0.3304 0.0527 0.4954 0.097 Uiso 1 1 calc R . .
O2 O 0.7655(4) 0.15807(14) 0.6929(3) 0.0609(10) Uani 1 1 d . . .
H2 H 0.7199 0.1620 0.7407 0.091 Uiso 1 1 calc R . .
O3 O 0.2197(4) 0.06068(13) 0.5821(3) 0.0620(10) Uani 1 1 d . . .
O4 O 0.5881(4) 0.16181(14) 0.8117(3) 0.0622(10) Uani 1 1 d . . .
O5 O -0.1667(4) 0.23454(13) 0.3305(2) 0.0571(9) Uani 1 1 d . . .
H5 H -0.0820 0.2364 0.3612 0.086 Uiso 1 1 calc R . .
Co1 Co 0.49092(7) 0.11032(2) 0.63762(5) 0.0462(2) Uani 1 1 d . . .
N1B N 0.7365(11) -0.0532(4) 0.8028(8) 0.098(4) Uani 0.583(8) 1 d P A 1
C1B C 0.7260(12) -0.0153(4) 0.7620(9) 0.076(4) Uani 0.583(8) 1 d P A 1
C2B C 0.7051(11) 0.0337(4) 0.7146(9) 0.063(3) Uani 0.583(8) 1 d P A 1
H2B1 H 0.7678 0.0585 0.7522 0.075 Uiso 0.583(8) 1 calc PR A 1
H2B2 H 0.7359 0.0318 0.6496 0.075 Uiso 0.583(8) 1 calc PR A 1
C3B C 0.5514(15) 0.0494(5) 0.7069(11) 0.073(4) Uani 0.583(8) 1 d P A 1
H3B1 H 0.5256 0.0528 0.7731 0.087 Uiso 0.583(8) 1 calc PR A 1
H3B2 H 0.4905 0.0220 0.6760 0.087 Uiso 0.583(8) 1 calc PR A 1
N1A N 0.827(2) 0.0165(8) 0.6339(15) 0.150(8) Uiso 0.417(8) 1 d PD A 2
C1A C 0.7223(16) 0.0271(7) 0.6617(15) 0.075(5) Uiso 0.417(8) 1 d PD A 2
C2A C 0.540(2) 0.0255(7) 0.7847(14) 0.104(6) Uiso 0.417(8) 1 d P A 2
H2A1 H 0.5677 -0.0091 0.7987 0.156 Uiso 0.417(8) 1 calc PR A 2
H2A2 H 0.4355 0.0301 0.7898 0.156 Uiso 0.417(8) 1 calc PR A 2
H2A3 H 0.5985 0.0473 0.8309 0.156 Uiso 0.417(8) 1 calc PR A 2
C3A C 0.5701(16) 0.0384(6) 0.6832(12) 0.041(4) Uiso 0.417(8) 1 d PD A 2
H3A H 0.5061 0.0151 0.6412 0.049 Uiso 0.417(8) 1 calc PR A 2
C29A C -0.0923(16) 0.0853(4) -0.0087(7) 0.100(4) Uani 0.711(11) 1 d P B 3
H29A H -0.0918 0.0580 -0.0548 0.149 Uiso 0.711(11) 1 calc PR B 3
H29B H 0.0081 0.0913 0.0223 0.149 Uiso 0.711(11) 1 calc PR B 3
H29C H -0.1302 0.1154 -0.0425 0.149 Uiso 0.711(11) 1 calc PR B 3
C30A C -0.1485(16) 0.0252(3) 0.1169(7) 0.099(5) Uani 0.711(11) 1 d P B 3
H30A H -0.1562 -0.0014 0.0690 0.148 Uiso 0.711(11) 1 calc PR B 3
H30B H -0.2114 0.0175 0.1665 0.148 Uiso 0.711(11) 1 calc PR B 3
H30C H -0.0462 0.0282 0.1467 0.148 Uiso 0.711(11) 1 calc PR B 3
C31A C -0.3514(12) 0.0659(4) 0.0084(8) 0.095(4) Uani 0.711(11) 1 d P B 3
H31A H -0.3743 0.0965 -0.0282 0.142 Uiso 0.711(11) 1 calc PR B 3
H31B H -0.4266 0.0600 0.0508 0.142 Uiso 0.711(11) 1 calc PR B 3
H31C H -0.3497 0.0380 -0.0362 0.142 Uiso 0.711(11) 1 calc PR B 3
C29B C -0.203(5) 0.0813(15) -0.015(3) 0.138(15) Uiso 0.289(11) 1 d P B 4
H29D H -0.1195 0.1022 -0.0256 0.208 Uiso 0.289(11) 1 calc PR B 4
H29E H -0.2950 0.0992 -0.0345 0.208 Uiso 0.289(11) 1 calc PR B 4
H29F H -0.2015 0.0507 -0.0521 0.208 Uiso 0.289(11) 1 calc PR B 4
C30B C -0.034(3) 0.0354(11) 0.099(2) 0.098(9) Uiso 0.289(11) 1 d P B 4
H30D H -0.0224 0.0263 0.1668 0.146 Uiso 0.289(11) 1 calc PR B 4
H30E H 0.0515 0.0548 0.0851 0.146 Uiso 0.289(11) 1 calc PR B 4
H30F H -0.0412 0.0052 0.0593 0.146 Uiso 0.289(11) 1 calc PR B 4
C31B C -0.311(3) 0.0314(10) 0.111(2) 0.103(10) Uiso 0.289(11) 1 d P B 4
H31D H -0.4080 0.0469 0.1094 0.154 Uiso 0.289(11) 1 calc PR B 4
H31E H -0.2748 0.0222 0.1778 0.154 Uiso 0.289(11) 1 calc PR B 4
H31F H -0.3190 0.0016 0.0710 0.154 Uiso 0.289(11) 1 calc PR B 4
H17 H 0.160(6) 0.1468(19) 0.324(4) 0.064(16) Uiso 1 1 d . . .
O10 O 0.9604(16) 0.0083(6) 0.5382(11) 0.086(4) Uiso 0.30 1 d PD . .
C50 C 0.982(7) -0.0341(14) 0.594(4) 0.26(3) Uiso 0.30 1 d PD . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C4 N2 1.294(6) . ?
C4 C6 1.465(7) . ?
C4 C5 1.481(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N3 1.293(6) . ?
C6 C7 1.504(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N4 1.298(7) . ?
C8 C10 1.469(8) . ?
C8 C9 1.504(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N5 1.297(6) . ?
C10 C11 1.499(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C16 N6 1.340(6) . ?
C16 C15 1.387(7) . ?
C16 H16 0.9500 . ?
C15 C14 1.379(7) . ?
C15 H15 0.9500 . ?
C14 C13 1.364(7) . ?
C14 H14 0.9500 . ?
C13 C12 1.390(6) . ?
C13 N7 1.421(6) . ?
C12 N6 1.337(6) . ?
C12 H12 0.9500 . ?
C17 N7 1.291(6) . ?
C17 C18 1.448(7) . ?
C17 H17 0.99(5) . ?
C18 C23 1.398(7) . ?
C18 C19 1.404(6) . ?
C23 C22 1.378(8) . ?
C23 H23 0.9500 . ?
C22 C21 1.396(7) . ?
C22 C28 1.528(8) . ?
C21 C20 1.387(7) . ?
C21 H21 0.9500 . ?
C20 C19 1.400(7) . ?
C20 C24 1.533(7) . ?
C19 O5 1.364(6) . ?
C28 C29B 1.22(4) . ?
C28 C30A 1.433(11) . ?
C28 C31A 1.589(12) . ?
C28 C29A 1.597(13) . ?
C28 C31B 1.66(3) . ?
C28 C30B 1.76(3) . ?
C24 C25 1.525(8) . ?
C24 C26 1.526(8) . ?
C24 C27 1.537(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N2 O1 1.354(5) . ?
N2 Co1 1.889(4) . ?
N3 O2 1.358(5) . ?
N3 Co1 1.865(4) . ?
N4 O3 1.349(5) . ?
N4 Co1 1.876(4) . ?
N5 O4 1.356(5) . ?
N5 Co1 1.881(4) . ?
N6 Co1 2.054(4) . ?
O1 H1 0.8400 . ?
O2 H2 0.8400 . ?
O5 H5 0.8400 . ?
Co1 C3B 1.953(13) . ?
Co1 C3A 2.138(16) . ?
N1B C1B 1.170(13) . ?
C1B C2B 1.478(14) . ?
C2B C3B 1.462(15) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
N1A C1A 1.119(9) . ?
C1A C3A 1.497(10) . ?
C2A C3A 1.52(2) . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C3A H3A 1.0000 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
O10 C50 1.382(10) . ?

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
N2 C4 C6 111.5(5) . . ?
N2 C4 C5 124.9(5) . . ?
C6 C4 C5 123.5(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C4 112.5(4) . . ?
N3 C6 C7 124.3(5) . . ?
C4 C6 C7 123.2(5) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 C10 112.3(5) . . ?
N4 C8 C9 125.3(5) . . ?
C10 C8 C9 122.4(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N5 C10 C8 112.9(5) . . ?
N5 C10 C11 123.0(6) . . ?
C8 C10 C11 124.0(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N6 C16 C15 121.7(5) . . ?
N6 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C14 C15 C16 119.5(5) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C13 C14 C15 118.6(5) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C14 C13 C12 119.6(5) . . ?
C14 C13 N7 119.7(5) . . ?
C12 C13 N7 120.6(5) . . ?
N6 C12 C13 121.9(5) . . ?
N6 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
N7 C17 C18 122.3(5) . . ?
N7 C17 H17 124(3) . . ?
C18 C17 H17 114(3) . . ?
C23 C18 C19 119.8(5) . . ?
C23 C18 C17 119.0(5) . . ?
C19 C18 C17 121.1(5) . . ?
C22 C23 C18 121.1(5) . . ?
C22 C23 H23 119.4 . . ?
C18 C23 H23 119.4 . . ?
C23 C22 C21 117.0(5) . . ?
C23 C22 C28 120.8(5) . . ?
C21 C22 C28 122.2(6) . . ?
C20 C21 C22 124.9(5) . . ?
C20 C21 H21 117.6 . . ?
C22 C21 H21 117.6 . . ?
C21 C20 C19 116.4(5) . . ?
C21 C20 C24 121.3(5) . . ?
C19 C20 C24 122.3(4) . . ?
O5 C19 C20 118.5(4) . . ?
O5 C19 C18 120.7(5) . . ?
C20 C19 C18 120.8(5) . . ?
C29B C28 C30A 128(2) . . ?
C29B C28 C22 116(2) . . ?
C30A C28 C22 113.0(7) . . ?
C29B C28 C31A 63(2) . . ?
C30A C28 C31A 111.6(8) . . ?
C22 C28 C31A 113.0(6) . . ?
C29B C28 C29A 39(2) . . ?
C30A C28 C29A 110.7(8) . . ?
C22 C28 C29A 106.0(6) . . ?
C31A C28 C29A 101.8(8) . . ?
C29B C28 C31B 121(2) . . ?
C30A C28 C31B 57.1(11) . . ?
C22 C28 C31B 105.2(11) . . ?
C31A C28 C31B 63.9(11) . . ?
C29A C28 C31B 148.8(11) . . ?
C29B C28 C30B 106(2) . . ?
C30A C28 C30B 40.4(10) . . ?
C22 C28 C30B 107.9(11) . . ?
C31A C28 C30B 138.1(11) . . ?
C29A C28 C30B 74.5(11) . . ?
C31B C28 C30B 97.4(15) . . ?
C25 C24 C26 107.0(5) . . ?
C25 C24 C20 110.6(4) . . ?
C26 C24 C20 113.1(5) . . ?
C25 C24 C27 109.3(5) . . ?
C26 C24 C27 107.6(5) . . ?
C20 C24 C27 109.2(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C4 N2 O1 118.9(4) . . ?
C4 N2 Co1 117.4(4) . . ?
O1 N2 Co1 123.7(3) . . ?
C6 N3 O2 119.1(4) . . ?
C6 N3 Co1 117.7(3) . . ?
O2 N3 Co1 123.2(3) . . ?
C8 N4 O3 120.5(4) . . ?
C8 N4 Co1 116.6(4) . . ?
O3 N4 Co1 122.9(3) . . ?
C10 N5 O4 121.2(5) . . ?
C10 N5 Co1 116.2(4) . . ?
O4 N5 Co1 122.6(3) . . ?
C12 N6 C16 118.7(4) . . ?
C12 N6 Co1 119.4(3) . . ?
C16 N6 Co1 121.9(3) . . ?
C17 N7 C13 120.9(4) . . ?
N2 O1 H1 109.5 . . ?
N3 O2 H2 109.5 . . ?
C19 O5 H5 109.5 . . ?
N3 Co1 N4 178.80(19) . . ?
N3 Co1 N5 98.63(19) . . ?
N4 Co1 N5 82.0(2) . . ?
N3 Co1 N2 80.84(18) . . ?
N4 Co1 N2 98.5(2) . . ?
N5 Co1 N2 179.00(19) . . ?
N3 Co1 C3B 95.5(4) . . ?
N4 Co1 C3B 83.6(4) . . ?
N5 Co1 C3B 85.1(4) . . ?
N2 Co1 C3B 94.1(4) . . ?
N3 Co1 N6 90.48(16) . . ?
N4 Co1 N6 90.52(17) . . ?
N5 Co1 N6 91.08(17) . . ?
N2 Co1 N6 89.78(16) . . ?
C3B Co1 N6 173.4(4) . . ?
N3 Co1 C3A 91.1(4) . . ?
N4 Co1 C3A 87.8(4) . . ?
N5 Co1 C3A 97.7(4) . . ?
N2 Co1 C3A 81.5(4) . . ?
C3B Co1 C3A 12.8(6) . . ?
N6 Co1 C3A 170.8(5) . . ?
N1B C1B C2B 176.0(13) . . ?
C3B C2B C1B 111.1(10) . . ?
C3B C2B H2B1 109.4 . . ?
C1B C2B H2B1 109.4 . . ?
C3B C2B H2B2 109.4 . . ?
C1B C2B H2B2 109.4 . . ?
H2B1 C2B H2B2 108.0 . . ?
C2B C3B Co1 119.3(9) . . ?
C2B C3B H3B1 107.5 . . ?
Co1 C3B H3B1 107.5 . . ?
C2B C3B H3B2 107.5 . . ?
Co1 C3B H3B2 107.5 . . ?
H3B1 C3B H3B2 107.0 . . ?
N1A C1A C3A 171(2) . . ?
C3A C2A H2A1 109.5 . . ?
C3A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C3A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C1A C3A C2A 115.1(15) . . ?
C1A C3A Co1 114.5(11) . . ?
C2A C3A Co1 113.1(11) . . ?
C1A C3A H3A 104.1 . . ?
C2A C3A H3A 104.1 . . ?
Co1 C3A H3A 104.1 . . ?
C28 C29A H29A 109.5 . . ?
C28 C29A H29B 109.5 . . ?
C28 C29A H29C 109.5 . . ?
C28 C30A H30A 109.5 . . ?
C28 C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C28 C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C28 C31A H31A 109.5 . . ?
C28 C31A H31B 109.5 . . ?
C28 C31A H31C 109.5 . . ?
C28 C29B H29D 109.5 . . ?
C28 C29B H29E 109.5 . . ?
C28 C29B H29F 109.5 . . ?
C28 C30B H30D 109.5 . . ?
C28 C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C28 C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C28 C31B H31D 109.5 . . ?
C28 C31B H31E 109.5 . . ?
C28 C31B H31F 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
N2 C4 C6 N3 0.6(6) . . . . ?
C5 C4 C6 N3 -178.4(5) . . . . ?
N2 C4 C6 C7 -179.0(5) . . . . ?
C5 C4 C6 C7 2.0(8) . . . . ?
N4 C8 C10 N5 0.9(7) . . . . ?
C9 C8 C10 N5 -179.6(5) . . . . ?
N4 C8 C10 C11 -176.5(5) . . . . ?
C9 C8 C10 C11 3.0(8) . . . . ?
N6 C16 C15 C14 -0.6(7) . . . . ?
C16 C15 C14 C13 -1.5(7) . . . . ?
C15 C14 C13 C12 2.8(7) . . . . ?
C15 C14 C13 N7 177.7(4) . . . . ?
C14 C13 C12 N6 -2.2(7) . . . . ?
N7 C13 C12 N6 -177.0(4) . . . . ?
N7 C17 C18 C23 179.3(5) . . . . ?
N7 C17 C18 C19 -2.4(8) . . . . ?
C19 C18 C23 C22 -0.4(8) . . . . ?
C17 C18 C23 C22 178.0(5) . . . . ?
C18 C23 C22 C21 -1.0(8) . . . . ?
C18 C23 C22 C28 -179.6(5) . . . . ?
C23 C22 C21 C20 1.2(8) . . . . ?
C28 C22 C21 C20 179.7(5) . . . . ?
C22 C21 C20 C19 0.0(8) . . . . ?
C22 C21 C20 C24 -179.1(5) . . . . ?
C21 C20 C19 O5 179.2(4) . . . . ?
C24 C20 C19 O5 -1.7(7) . . . . ?
C21 C20 C19 C18 -1.4(7) . . . . ?
C24 C20 C19 C18 177.7(5) . . . . ?
C23 C18 C19 O5 -179.0(4) . . . . ?
C17 C18 C19 O5 2.8(7) . . . . ?
C23 C18 C19 C20 1.6(7) . . . . ?
C17 C18 C19 C20 -176.7(5) . . . . ?
C23 C22 C28 C29B -110(2) . . . . ?
C21 C22 C28 C29B 72(3) . . . . ?
C23 C22 C28 C30A 52.5(10) . . . . ?
C21 C22 C28 C30A -126.0(9) . . . . ?
C23 C22 C28 C31A -179.6(7) . . . . ?
C21 C22 C28 C31A 2.0(10) . . . . ?
C23 C22 C28 C29A -68.9(9) . . . . ?
C21 C22 C28 C29A 112.6(8) . . . . ?
C23 C22 C28 C31B 112.8(12) . . . . ?
C21 C22 C28 C31B -65.7(13) . . . . ?
C23 C22 C28 C30B 9.6(13) . . . . ?
C21 C22 C28 C30B -168.9(11) . . . . ?
C21 C20 C24 C25 -123.0(5) . . . . ?
C19 C20 C24 C25 57.9(6) . . . . ?
C21 C20 C24 C26 -3.1(7) . . . . ?
C19 C20 C24 C26 177.8(5) . . . . ?
C21 C20 C24 C27 116.7(6) . . . . ?
C19 C20 C24 C27 -62.4(7) . . . . ?
C6 C4 N2 O1 -179.3(4) . . . . ?
C5 C4 N2 O1 -0.4(8) . . . . ?
C6 C4 N2 Co1 1.9(6) . . . . ?
C5 C4 N2 Co1 -179.1(4) . . . . ?
C4 C6 N3 O2 179.4(4) . . . . ?
C7 C6 N3 O2 -1.0(8) . . . . ?
C4 C6 N3 Co1 -2.9(6) . . . . ?
C7 C6 N3 Co1 176.7(4) . . . . ?
C10 C8 N4 O3 179.4(4) . . . . ?
C9 C8 N4 O3 -0.1(8) . . . . ?
C10 C8 N4 Co1 -1.5(6) . . . . ?
C9 C8 N4 Co1 179.0(4) . . . . ?
C8 C10 N5 O4 -178.2(4) . . . . ?
C11 C10 N5 O4 -0.8(8) . . . . ?
C8 C10 N5 Co1 0.2(6) . . . . ?
C11 C10 N5 Co1 177.6(4) . . . . ?
C13 C12 N6 C16 0.1(7) . . . . ?
C13 C12 N6 Co1 -178.5(3) . . . . ?
C15 C16 N6 C12 1.2(7) . . . . ?
C15 C16 N6 Co1 179.8(3) . . . . ?
C18 C17 N7 C13 173.1(4) . . . . ?
C14 C13 N7 C17 143.5(5) . . . . ?
C12 C13 N7 C17 -41.7(7) . . . . ?
C6 N3 Co1 N4 60(10) . . . . ?
O2 N3 Co1 N4 -122(9) . . . . ?
C6 N3 Co1 N5 -177.8(4) . . . . ?
O2 N3 Co1 N5 -0.2(4) . . . . ?
C6 N3 Co1 N2 3.1(4) . . . . ?
O2 N3 Co1 N2 -179.3(4) . . . . ?
C6 N3 Co1 C3B 96.3(6) . . . . ?
O2 N3 Co1 C3B -86.1(6) . . . . ?
C6 N3 Co1 N6 -86.6(4) . . . . ?
O2 N3 Co1 N6 91.0(4) . . . . ?
C6 N3 Co1 C3A 84.3(6) . . . . ?
O2 N3 Co1 C3A -98.1(5) . . . . ?
C8 N4 Co1 N3 124(9) . . . . ?
O3 N4 Co1 N3 -57(10) . . . . ?
C8 N4 Co1 N5 1.3(4) . . . . ?
O3 N4 Co1 N5 -179.7(4) . . . . ?
C8 N4 Co1 N2 -179.6(4) . . . . ?
O3 N4 Co1 N2 -0.5(4) . . . . ?
C8 N4 Co1 C3B 87.2(6) . . . . ?
O3 N4 Co1 C3B -93.7(6) . . . . ?
C8 N4 Co1 N6 -89.7(4) . . . . ?
O3 N4 Co1 N6 89.3(4) . . . . ?
C8 N4 Co1 C3A 99.4(6) . . . . ?
O3 N4 Co1 C3A -81.6(6) . . . . ?
C10 N5 Co1 N3 -179.7(4) . . . . ?
O4 N5 Co1 N3 -1.4(4) . . . . ?
C10 N5 Co1 N4 -0.8(4) . . . . ?
O4 N5 Co1 N4 177.6(4) . . . . ?
C10 N5 Co1 N2 -122(12) . . . . ?
O4 N5 Co1 N2 57(12) . . . . ?
C10 N5 Co1 C3B -84.9(6) . . . . ?
O4 N5 Co1 C3B 93.4(5) . . . . ?
C10 N5 Co1 N6 89.6(4) . . . . ?
O4 N5 Co1 N6 -92.1(4) . . . . ?
C10 N5 Co1 C3A -87.4(6) . . . . ?
O4 N5 Co1 C3A 90.9(5) . . . . ?
C4 N2 Co1 N3 -2.7(4) . . . . ?
O1 N2 Co1 N3 178.6(4) . . . . ?
C4 N2 Co1 N4 178.3(4) . . . . ?
O1 N2 Co1 N4 -0.4(4) . . . . ?
C4 N2 Co1 N5 -61(12) . . . . ?
O1 N2 Co1 N5 120(12) . . . . ?
C4 N2 Co1 C3B -97.6(6) . . . . ?
O1 N2 Co1 C3B 83.7(5) . . . . ?
C4 N2 Co1 N6 87.8(4) . . . . ?
O1 N2 Co1 N6 -90.9(4) . . . . ?
C4 N2 Co1 C3A -95.2(5) . . . . ?
O1 N2 Co1 C3A 86.1(5) . . . . ?
C12 N6 Co1 N3 135.0(4) . . . . ?
C16 N6 Co1 N3 -43.5(4) . . . . ?
C12 N6 Co1 N4 -44.3(4) . . . . ?
C16 N6 Co1 N4 137.1(4) . . . . ?
C12 N6 Co1 N5 -126.3(4) . . . . ?
C16 N6 Co1 N5 55.1(4) . . . . ?
C12 N6 Co1 N2 54.2(4) . . . . ?
C16 N6 Co1 N2 -124.4(4) . . . . ?
C12 N6 Co1 C3B -71(4) . . . . ?
C16 N6 Co1 C3B 110(4) . . . . ?
C12 N6 Co1 C3A 35(3) . . . . ?
C16 N6 Co1 C3A -143(2) . . . . ?
N1B C1B C2B C3B -36(20) . . . . ?
C1B C2B C3B Co1 -175.0(9) . . . . ?
N3 Co1 C3B C2B -9.5(11) . . . . ?
N4 Co1 C3B C2B 169.7(11) . . . . ?
N5 Co1 C3B C2B -107.8(10) . . . . ?
N2 Co1 C3B C2B 71.6(10) . . . . ?
N6 Co1 C3B C2B -163(3) . . . . ?
C3A Co1 C3B C2B 61(3) . . . . ?
N1A C1A C3A C2A 139(14) . . . . ?
N1A C1A C3A Co1 -87(14) . . . . ?
N3 Co1 C3A C1A -16.3(12) . . . . ?
N4 Co1 C3A C1A 163.2(12) . . . . ?
N5 Co1 C3A C1A -115.2(12) . . . . ?
N2 Co1 C3A C1A 64.3(12) . . . . ?
C3B Co1 C3A C1A -127(4) . . . . ?
N6 Co1 C3A C1A 83(3) . . . . ?
N3 Co1 C3A C2A 118.2(11) . . . . ?
N4 Co1 C3A C2A -62.3(11) . . . . ?
N5 Co1 C3A C2A 19.3(12) . . . . ?
N2 Co1 C3A C2A -161.2(12) . . . . ?
C3B Co1 C3A C2A 8(3) . . . . ?
N6 Co1 C3A C2A -142(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.957
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.957
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.070

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1476089'
_audit_update_record             
;
2016-04-23 deposited with the CCDC.
2016-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C31 H44 Co N7 O5'
_chemical_formula_sum            'C31 H44 Co N7 O5'
_exptl_crystal_recrystallization_method evaporation
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow

_diffrn_ambient_temperature      173(2)
_diffrn_ambient_pressure         101.3
_chemical_formula_weight         653.66

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  '-P 1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

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

_cell_length_a                   8.8800(5)
_cell_length_b                   12.2000(8)
_cell_length_c                   16.6870(11)
_cell_angle_alpha                109.096(2)
_cell_angle_beta                 95.643(2)
_cell_angle_gamma                103.792(2)
_cell_volume                     1628.16(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    16072
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      27.42
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             692
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7918
_exptl_absorpt_correction_T_max  0.9943
_exptl_absorpt_process_details   abscore,T.Higashi,RIGAKU

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode x-ray'
_diffrn_source_type              rigaku
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'RIGAKU R-AXIS RAPID'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16072
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0917
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         27.42
_reflns_number_total             7365
_reflns_number_gt                4543
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       RAPID-AUTO
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        RAPID-AUTO
_computing_structure_solution    SIR-2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(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)+(0.0543P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7365
_refine_ls_number_parameters     507
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1328
_refine_ls_wR_factor_gt          0.1153
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C4 C 0.6132(3) 0.1023(3) 0.6667(2) 0.0316(7) Uani 1 1 d . . .
C5 C 0.7570(4) 0.0668(4) 0.6419(3) 0.0473(9) Uani 1 1 d . . .
H5A H 0.7900 0.0243 0.6780 0.071 Uiso 1 1 calc R . .
H5B H 0.8426 0.1396 0.6505 0.071 Uiso 1 1 calc R . .
H5C H 0.7327 0.0134 0.5810 0.071 Uiso 1 1 calc R . .
C6 C 0.5306(4) 0.1631(3) 0.6225(2) 0.0338(7) Uani 1 1 d . . .
C7 C 0.5792(5) 0.1959(4) 0.5487(2) 0.0516(10) Uani 1 1 d . . .
H7A H 0.5761 0.1224 0.5007 0.077 Uiso 1 1 calc R . .
H7B H 0.6868 0.2510 0.5667 0.077 Uiso 1 1 calc R . .
H7C H 0.5066 0.2359 0.5300 0.077 Uiso 1 1 calc R . .
C8 C 0.2083(4) 0.1131(3) 0.8770(2) 0.0348(7) Uani 1 1 d . . .
C9 C 0.1562(5) 0.0802(4) 0.9506(2) 0.0519(10) Uani 1 1 d . . .
H9A H 0.2217 0.0336 0.9667 0.078 Uiso 1 1 calc R . .
H9B H 0.0453 0.0312 0.9332 0.078 Uiso 1 1 calc R . .
H9C H 0.1673 0.1541 1.0001 0.078 Uiso 1 1 calc R . .
C10 C 0.1296(4) 0.1799(3) 0.8354(2) 0.0356(7) Uani 1 1 d . . .
C11 C -0.0050(4) 0.2245(4) 0.8654(3) 0.0513(10) Uani 1 1 d . . .
H11A H -0.0358 0.2696 0.8307 0.077 Uiso 1 1 calc R . .
H11B H 0.0272 0.2778 0.9263 0.077 Uiso 1 1 calc R . .
H11C H -0.0948 0.1555 0.8588 0.077 Uiso 1 1 calc R . .
N2 N 0.5481(3) 0.0830(2) 0.72939(16) 0.0293(6) Uani 1 1 d . A .
N3 N 0.4096(3) 0.1869(2) 0.65634(16) 0.0306(6) Uani 1 1 d . A .
N4 N 0.3255(3) 0.0869(2) 0.84214(16) 0.0300(6) Uani 1 1 d . A .
N5 N 0.1933(3) 0.1965(2) 0.77219(17) 0.0311(6) Uani 1 1 d . A .
O1 O 0.6084(2) 0.0293(2) 0.77828(15) 0.0381(5) Uani 1 1 d . . .
O2 O 0.3187(3) 0.2426(2) 0.62331(14) 0.0391(5) Uani 1 1 d . . .
O3 O 0.4078(3) 0.0231(2) 0.87171(14) 0.0404(6) Uani 1 1 d . . .
H3 H 0.4799 0.0127 0.8436 0.061 Uiso 1 1 calc R . .
O4 O 0.1349(3) 0.2570(2) 0.72672(15) 0.0394(5) Uani 1 1 d . . .
H4 H 0.1872 0.2611 0.6879 0.059 Uiso 1 1 calc R . .
Co1 Co 0.36820(5) 0.13651(4) 0.74872(3) 0.02513(12) Uani 1 1 d . . .
N6A N 0.2211(11) -0.0311(8) 0.6664(7) 0.0224(19) Uani 0.689(5) 1 d P A 1
C12A C 0.1099(16) -0.0369(12) 0.6034(10) 0.039(3) Uani 0.689(5) 1 d P A 1
H12A H 0.1017 0.0376 0.5998 0.046 Uiso 0.689(5) 1 calc PR A 1
C13A C 0.0055(10) -0.1425(8) 0.5429(7) 0.029(2) Uani 0.689(5) 1 d P A 1
H13A H -0.0744 -0.1400 0.5018 0.035 Uiso 0.689(5) 1 calc PR A 1
C14A C 0.0219(8) -0.2465(6) 0.5450(4) 0.0311(13) Uani 0.689(5) 1 d P A 1
C15A C 0.1351(7) -0.2433(4) 0.6106(4) 0.0364(13) Uani 0.689(5) 1 d P A 1
H15A H 0.1391 -0.3165 0.6182 0.044 Uiso 0.689(5) 1 calc PR A 1
C16A C 0.2409(15) -0.1355(8) 0.6642(8) 0.035(3) Uani 0.689(5) 1 d P A 1
H16A H 0.3299 -0.1364 0.7004 0.042 Uiso 0.689(5) 1 calc PR A 1
N7A N -0.0871(5) -0.3548(4) 0.4872(3) 0.0345(10) Uani 0.689(5) 1 d P A 1
C17A C -0.0770(6) -0.3925(5) 0.4080(3) 0.0329(11) Uani 0.689(5) 1 d P A 1
O5A O -0.3773(4) -0.5024(3) 0.4384(2) 0.0424(10) Uani 0.689(5) 1 d P A 1
H5A1 H -0.2984 -0.4479 0.4722 0.064 Uiso 0.689(5) 1 calc PR A 1
C18A C -0.1963(7) -0.4927(5) 0.3412(4) 0.0281(12) Uani 0.689(5) 1 d P A 1
C19A C -0.1647(7) -0.5373(5) 0.2584(4) 0.0318(13) Uani 0.689(5) 1 d P A 1
H19A H -0.0643 -0.5023 0.2482 0.038 Uiso 0.689(5) 1 calc PR A 1
C20A C -0.2691(12) -0.6274(10) 0.1923(7) 0.0309(19) Uani 0.689(5) 1 d P A 1
C21A C -0.4194(13) -0.6760(11) 0.2075(8) 0.025(2) Uani 0.689(5) 1 d P A 1
H21A H -0.4943 -0.7404 0.1616 0.029 Uiso 0.689(5) 1 calc PR A 1
C22A C -0.4620(8) -0.6321(6) 0.2887(4) 0.0278(15) Uani 0.689(5) 1 d P A 1
C23A C -0.3437(9) -0.5423(5) 0.3579(3) 0.0307(12) Uani 0.689(5) 1 d P A 1
C24A C -0.2289(10) -0.6783(7) 0.1026(5) 0.0356(17) Uani 0.689(5) 1 d P A 1
C25A C -0.0891(9) -0.7276(7) 0.1133(5) 0.0568(19) Uani 0.689(5) 1 d P A 1
H25A H -0.1171 -0.7906 0.1380 0.085 Uiso 0.689(5) 1 calc PR A 1
H25B H 0.0017 -0.6617 0.1519 0.085 Uiso 0.689(5) 1 calc PR A 1
H25C H -0.0617 -0.7621 0.0567 0.085 Uiso 0.689(5) 1 calc PR A 1
C26A C -0.1822(10) -0.5764(7) 0.0683(5) 0.0575(18) Uani 0.689(5) 1 d P A 1
H26A H -0.1424 -0.6056 0.0149 0.086 Uiso 0.689(5) 1 calc PR A 1
H26B H -0.0996 -0.5085 0.1115 0.086 Uiso 0.689(5) 1 calc PR A 1
H26C H -0.2747 -0.5495 0.0564 0.086 Uiso 0.689(5) 1 calc PR A 1
C27A C -0.358(2) -0.7753(16) 0.0442(12) 0.069(5) Uani 0.689(5) 1 d P A 1
H27A H -0.4469 -0.7442 0.0336 0.104 Uiso 0.689(5) 1 calc PR A 1
H27B H -0.3900 -0.8373 0.0693 0.104 Uiso 0.689(5) 1 calc PR A 1
H27C H -0.3249 -0.8108 -0.0105 0.104 Uiso 0.689(5) 1 calc PR A 1
C28A C -0.6301(10) -0.6849(8) 0.3051(5) 0.0363(17) Uani 0.689(5) 1 d P A 1
C29A C -0.7076(8) -0.5815(7) 0.3340(5) 0.0480(17) Uani 0.689(5) 1 d P A 1
H29A H -0.8113 -0.6125 0.3467 0.072 Uiso 0.689(5) 1 calc PR A 1
H29B H -0.7204 -0.5497 0.2877 0.072 Uiso 0.689(5) 1 calc PR A 1
H29C H -0.6403 -0.5166 0.3861 0.072 Uiso 0.689(5) 1 calc PR A 1
C30A C -0.6191(9) -0.7419(7) 0.3741(5) 0.0458(16) Uani 0.689(5) 1 d P A 1
H30A H -0.5533 -0.6805 0.4281 0.069 Uiso 0.689(5) 1 calc PR A 1
H30B H -0.5716 -0.8085 0.3544 0.069 Uiso 0.689(5) 1 calc PR A 1
H30C H -0.7252 -0.7732 0.3840 0.069 Uiso 0.689(5) 1 calc PR A 1
C31A C -0.750(3) -0.784(2) 0.2156(14) 0.056(4) Uani 0.689(5) 1 d P A 1
H31A H -0.7089 -0.8540 0.1936 0.083 Uiso 0.689(5) 1 calc PR A 1
H31B H -0.7558 -0.7464 0.1722 0.083 Uiso 0.689(5) 1 calc PR A 1
H31C H -0.8551 -0.8109 0.2277 0.083 Uiso 0.689(5) 1 calc PR A 1
N6B N 0.231(2) -0.0192(18) 0.6592(15) 0.016(4) Uiso 0.311(5) 1 d PD A 2
C12B C 0.107(3) -0.023(3) 0.6051(18) 0.020(5) Uiso 0.311(5) 1 d PD A 2
H12B H 0.0732 0.0476 0.6131 0.024 Uiso 0.311(5) 1 calc PR A 2
C13B C 0.032(2) -0.1253(19) 0.5401(17) 0.022(4) Uiso 0.311(5) 1 d P A 2
H13B H -0.0454 -0.1227 0.4976 0.027 Uiso 0.311(5) 1 calc PR A 2
C14B C 0.0602(17) -0.2432(15) 0.5296(10) 0.026(4) Uiso 0.311(5) 1 d P A 2
C15B C 0.1857(15) -0.2404(13) 0.5873(9) 0.033(3) Uiso 0.311(5) 1 d P A 2
H15B H 0.2293 -0.3060 0.5806 0.040 Uiso 0.311(5) 1 calc PR A 2
C16B C 0.242(4) -0.127(2) 0.658(2) 0.052(11) Uiso 0.311(5) 1 d PD A 2
H16B H 0.2922 -0.1289 0.7102 0.063 Uiso 0.311(5) 1 calc PR A 2
N7B N -0.0099(11) -0.3503(9) 0.4550(7) 0.030(2) Uiso 0.311(5) 1 d P A 2
C17B C -0.1598(12) -0.3967(10) 0.4382(7) 0.027(2) Uiso 0.311(5) 1 d P A 2
H17B H -0.2172 -0.3641 0.4806 0.033 Uiso 0.311(5) 1 calc PR A 2
O5B O -0.0270(8) -0.4918(7) 0.2896(5) 0.035(2) Uiso 0.311(5) 1 d P A 2
H5B1 H 0.0187 -0.4392 0.3382 0.052 Uiso 0.311(5) 1 calc PR A 2
C18B C -0.2487(17) -0.4946(12) 0.3600(8) 0.019(3) Uiso 0.311(5) 1 d P A 2
C19B C -0.1794(15) -0.5339(14) 0.2901(11) 0.026(3) Uiso 0.311(5) 1 d P A 2
C20B C -0.289(3) -0.634(3) 0.2074(16) 0.026(5) Uiso 0.311(5) 1 d P A 2
C21B C -0.437(4) -0.673(3) 0.221(2) 0.028(6) Uiso 0.311(5) 1 d P A 2
H21B H -0.5069 -0.7320 0.1703 0.034 Uiso 0.311(5) 1 calc PR A 2
C22B C -0.5091(16) -0.6449(14) 0.2910(10) 0.022(4) Uiso 0.311(5) 1 d P A 2
C23B C -0.4053(15) -0.5454(13) 0.3593(9) 0.026(3) Uiso 0.311(5) 1 d P A 2
H23B H -0.4464 -0.5105 0.4089 0.031 Uiso 0.311(5) 1 calc PR A 2
C24B C -0.215(3) -0.672(2) 0.1275(12) 0.037(5) Uiso 0.311(5) 1 d P A 2
C25B C -0.082(2) -0.7341(16) 0.1428(9) 0.037(4) Uiso 0.311(5) 1 d P A 2
H25D H 0.0069 -0.6740 0.1869 0.056 Uiso 0.311(5) 1 calc PR A 2
H25E H -0.0457 -0.7661 0.0886 0.056 Uiso 0.311(5) 1 calc PR A 2
H25F H -0.1257 -0.8006 0.1623 0.056 Uiso 0.311(5) 1 calc PR A 2
C26B C -0.138(2) -0.5660(19) 0.1000(12) 0.060(5) Uiso 0.311(5) 1 d P A 2
H26D H -0.0558 -0.5050 0.1477 0.089 Uiso 0.311(5) 1 calc PR A 2
H26E H -0.2191 -0.5296 0.0855 0.089 Uiso 0.311(5) 1 calc PR A 2
H26F H -0.0912 -0.5959 0.0494 0.089 Uiso 0.311(5) 1 calc PR A 2
C27B C -0.357(2) -0.779(2) 0.0393(19) 0.023(5) Uiso 0.311(5) 1 d P A 2
H27D H -0.3090 -0.7989 -0.0121 0.034 Uiso 0.311(5) 1 calc PR A 2
H27E H -0.4438 -0.7461 0.0290 0.034 Uiso 0.311(5) 1 calc PR A 2
H27F H -0.3975 -0.8530 0.0516 0.034 Uiso 0.311(5) 1 calc PR A 2
C28B C -0.672(2) -0.696(2) 0.2903(14) 0.032(5) Uiso 0.311(5) 1 d P A 2
C29B C -0.7638(19) -0.5987(18) 0.3159(12) 0.048(5) Uiso 0.311(5) 1 d P A 2
H29D H -0.7512 -0.5517 0.2781 0.072 Uiso 0.311(5) 1 calc PR A 2
H29E H -0.7213 -0.5445 0.3761 0.072 Uiso 0.311(5) 1 calc PR A 2
H29F H -0.8762 -0.6391 0.3096 0.072 Uiso 0.311(5) 1 calc PR A 2
C30B C -0.6747(17) -0.7558(18) 0.3604(11) 0.037(4) Uiso 0.311(5) 1 d P A 2
H30D H -0.7845 -0.7908 0.3635 0.056 Uiso 0.311(5) 1 calc PR A 2
H30E H -0.6195 -0.6941 0.4167 0.056 Uiso 0.311(5) 1 calc PR A 2
H30F H -0.6219 -0.8196 0.3449 0.056 Uiso 0.311(5) 1 calc PR A 2
C31B C -0.733(6) -0.791(5) 0.218(3) 0.034(6) Uiso 0.311(5) 1 d P A 2
H31D H -0.7340 -0.7653 0.1688 0.051 Uiso 0.311(5) 1 calc PR A 2
H31E H -0.8417 -0.8316 0.2205 0.051 Uiso 0.311(5) 1 calc PR A 2
H31F H -0.6696 -0.8481 0.2127 0.051 Uiso 0.311(5) 1 calc PR A 2
N1A N 0.7027(8) 0.6016(7) 0.9387(5) 0.0472(19) Uiso 0.611(14) 1 d P A 3
C1A C 0.6187(9) 0.5167(7) 0.8854(6) 0.045(2) Uiso 0.611(14) 1 d P A 3
C2A C 0.5168(9) 0.4072(6) 0.8168(5) 0.050(2) Uiso 0.611(14) 1 d P A 3
H2A1 H 0.5465 0.4057 0.7609 0.061 Uiso 0.611(14) 1 calc PR A 3
H2A2 H 0.4061 0.4103 0.8139 0.061 Uiso 0.611(14) 1 calc PR A 3
C3A C 0.5262(8) 0.2922(6) 0.8291(5) 0.0278(16) Uiso 0.611(14) 1 d P A 3
H3A1 H 0.5145 0.3008 0.8890 0.033 Uiso 0.611(14) 1 calc PR A 3
H3A2 H 0.6334 0.2843 0.8233 0.033 Uiso 0.611(14) 1 calc PR A 3
N1B N 0.6727(15) 0.5980(11) 0.9559(8) 0.053(3) Uiso 0.389(14) 1 d P A 4
C1B C 0.5884(12) 0.5154(10) 0.9075(8) 0.034(3) Uiso 0.389(14) 1 d P A 4
C2B C 0.4690(12) 0.4039(8) 0.8542(7) 0.042(3) Uiso 0.389(14) 1 d P A 4
H2B1 H 0.3730 0.4030 0.8799 0.050 Uiso 0.389(14) 1 calc PR A 4
H2B2 H 0.4428 0.4099 0.7970 0.050 Uiso 0.389(14) 1 calc PR A 4
C3B C 0.4924(13) 0.2973(10) 0.8398(7) 0.030(3) Uiso 0.389(14) 1 d P A 4
H3B1 H 0.4907 0.2846 0.8954 0.036 Uiso 0.389(14) 1 calc PR A 4
H3B2 H 0.6029 0.3080 0.8312 0.036 Uiso 0.389(14) 1 calc PR A 4
H17A H 0.016(5) -0.350(4) 0.392(3) 0.033(12) Uiso 0.689(5) 1 d P A 1


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C4 N2 1.304(4) . ?
C4 C6 1.464(4) . ?
C4 C5 1.496(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N3 1.311(4) . ?
C6 C7 1.486(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N4 1.296(4) . ?
C8 C10 1.478(4) . ?
C8 C9 1.493(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N5 1.294(4) . ?
C10 C11 1.491(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
N2 O1 1.346(3) . ?
N2 Co1 1.882(2) . ?
N3 O2 1.355(3) . ?
N3 Co1 1.875(2) . ?
N4 O3 1.355(3) . ?
N4 Co1 1.888(2) . ?
N5 O4 1.364(3) . ?
N5 Co1 1.891(2) . ?
O3 H3 0.8400 . ?
O4 H4 0.8400 . ?
Co1 N6B 2.00(2) . ?
Co1 C3B 2.015(11) . ?
Co1 C3A 2.017(7) . ?
Co1 N6A 2.076(9) . ?
N6A C16A 1.317(8) . ?
N6A C12A 1.342(8) . ?
C12A C13A 1.391(17) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.322(11) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.395(8) . ?
C14A N7A 1.409(7) . ?
C15A C16A 1.375(11) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
N7A C17A 1.270(7) . ?
C17A C18A 1.455(7) . ?
C17A H17A 0.97(5) . ?
O5A C23A 1.360(6) . ?
O5A H5A1 0.8400 . ?
C18A C19A 1.392(7) . ?
C18A C23A 1.401(8) . ?
C19A C20A 1.343(13) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.408(15) . ?
C20A C24A 1.535(13) . ?
C21A C22A 1.411(13) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.422(9) . ?
C22A C28A 1.567(10) . ?
C24A C27A 1.43(2) . ?
C24A C26A 1.521(11) . ?
C24A C25A 1.522(11) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A C30A 1.534(12) . ?
C28A C29A 1.542(11) . ?
C28A C31A 1.65(3) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
N6B C16B 1.337(10) . ?
N6B C12B 1.337(10) . ?
C12B C13B 1.33(4) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.48(3) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.39(2) . ?
C14B N7B 1.427(19) . ?
C15B C16B 1.43(4) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
N7B C17B 1.279(14) . ?
N7B H17A 1.09(5) . ?
C17B C18B 1.442(17) . ?
C17B H17B 0.9500 . ?
O5B C19B 1.331(15) . ?
O5B H5B1 0.8400 . ?
C18B C19B 1.372(17) . ?
C18B C23B 1.378(15) . ?
C19B C20B 1.55(3) . ?
C20B C21B 1.36(4) . ?
C20B C24B 1.53(3) . ?
C21B C22B 1.37(3) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.41(2) . ?
C22B C28B 1.43(2) . ?
C23B H23B 0.9500 . ?
C24B C26B 1.55(3) . ?
C24B C25B 1.58(3) . ?
C24B C27B 1.75(4) . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B C31B 1.32(6) . ?
C28B C30B 1.56(3) . ?
C28B C29B 1.57(3) . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
N1A C1A 1.149(9) . ?
C1A C2A 1.461(10) . ?
C2A C3A 1.502(9) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
N1B C1B 1.103(14) . ?
C1B C2B 1.450(14) . ?
C2B C3B 1.314(13) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?

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
N2 C4 C6 112.7(2) . . ?
N2 C4 C5 124.2(3) . . ?
C6 C4 C5 123.1(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C4 112.2(3) . . ?
N3 C6 C7 123.7(3) . . ?
C4 C6 C7 124.1(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 C10 112.3(3) . . ?
N4 C8 C9 124.8(3) . . ?
C10 C8 C9 122.9(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N5 C10 C8 112.1(3) . . ?
N5 C10 C11 125.0(3) . . ?
C8 C10 C11 122.9(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 N2 O1 121.5(2) . . ?
C4 N2 Co1 116.43(19) . . ?
O1 N2 Co1 122.10(19) . . ?
C6 N3 O2 120.4(2) . . ?
C6 N3 Co1 116.7(2) . . ?
O2 N3 Co1 122.92(19) . . ?
C8 N4 O3 119.5(3) . . ?
C8 N4 Co1 117.2(2) . . ?
O3 N4 Co1 123.17(19) . . ?
C10 N5 O4 119.7(2) . . ?
C10 N5 Co1 117.3(2) . . ?
O4 N5 Co1 122.96(19) . . ?
N4 O3 H3 109.5 . . ?
N5 O4 H4 109.5 . . ?
N3 Co1 N2 81.93(11) . . ?
N3 Co1 N4 179.44(11) . . ?
N2 Co1 N4 98.57(11) . . ?
N3 Co1 N5 98.43(11) . . ?
N2 Co1 N5 177.44(12) . . ?
N4 Co1 N5 81.05(11) . . ?
N3 Co1 N6B 86.3(6) . . ?
N2 Co1 N6B 90.1(6) . . ?
N4 Co1 N6B 94.0(6) . . ?
N5 Co1 N6B 92.4(6) . . ?
N3 Co1 C3B 94.1(3) . . ?
N2 Co1 C3B 93.9(3) . . ?
N4 Co1 C3B 85.6(3) . . ?
N5 Co1 C3B 83.6(3) . . ?
N6B Co1 C3B 176.0(7) . . ?
N3 Co1 C3A 88.5(2) . . ?
N2 Co1 C3A 84.2(2) . . ?
N4 Co1 C3A 91.3(2) . . ?
N5 Co1 C3A 93.3(2) . . ?
N6B Co1 C3A 172.8(7) . . ?
C3B Co1 C3A 10.6(3) . . ?
N3 Co1 N6A 92.3(3) . . ?
N2 Co1 N6A 91.0(3) . . ?
N4 Co1 N6A 88.0(3) . . ?
N5 Co1 N6A 91.5(3) . . ?
N6B Co1 N6A 6.0(9) . . ?
C3B Co1 N6A 172.5(5) . . ?
C3A Co1 N6A 175.0(3) . . ?
C16A N6A C12A 115.7(7) . . ?
C16A N6A Co1 124.2(7) . . ?
C12A N6A Co1 119.5(8) . . ?
N6A C12A C13A 125.7(10) . . ?
N6A C12A H12A 117.1 . . ?
C13A C12A H12A 117.1 . . ?
C14A C13A C12A 117.2(8) . . ?
C14A C13A H13A 121.4 . . ?
C12A C13A H13A 121.4 . . ?
C13A C14A C15A 118.2(7) . . ?
C13A C14A N7A 118.4(6) . . ?
C15A C14A N7A 122.9(5) . . ?
C16A C15A C14A 120.7(6) . . ?
C16A C15A H15A 119.6 . . ?
C14A C15A H15A 119.6 . . ?
N6A C16A C15A 121.1(7) . . ?
N6A C16A H16A 119.4 . . ?
C15A C16A H16A 119.4 . . ?
C17A N7A C14A 119.6(5) . . ?
N7A C17A C18A 123.8(5) . . ?
N7A C17A H17A 117(3) . . ?
C18A C17A H17A 120(3) . . ?
C23A O5A H5A1 109.5 . . ?
C19A C18A C23A 119.6(5) . . ?
C19A C18A C17A 119.2(5) . . ?
C23A C18A C17A 121.2(6) . . ?
C20A C19A C18A 123.3(7) . . ?
C20A C19A H19A 118.4 . . ?
C18A C19A H19A 118.4 . . ?
C19A C20A C21A 117.9(9) . . ?
C19A C20A C24A 122.2(8) . . ?
C21A C20A C24A 119.9(9) . . ?
C20A C21A C22A 122.0(9) . . ?
C20A C21A H21A 119.0 . . ?
C22A C21A H21A 119.0 . . ?
C21A C22A C23A 117.7(7) . . ?
C21A C22A C28A 122.0(7) . . ?
C23A C22A C28A 120.2(6) . . ?
O5A C23A C18A 121.1(6) . . ?
O5A C23A C22A 119.6(6) . . ?
C18A C23A C22A 119.2(5) . . ?
C27A C24A C26A 111.0(9) . . ?
C27A C24A C25A 108.3(9) . . ?
C26A C24A C25A 109.3(7) . . ?
C27A C24A C20A 111.6(10) . . ?
C26A C24A C20A 109.1(7) . . ?
C25A C24A C20A 107.6(7) . . ?
C30A C28A C29A 110.4(6) . . ?
C30A C28A C22A 110.8(6) . . ?
C29A C28A C22A 108.5(6) . . ?
C30A C28A C31A 110.4(10) . . ?
C29A C28A C31A 104.6(9) . . ?
C22A C28A C31A 111.9(9) . . ?
C16B N6B C12B 114.9(12) . . ?
C16B N6B Co1 122.5(17) . . ?
C12B N6B Co1 121.8(16) . . ?
C13B C12B N6B 120(2) . . ?
C13B C12B H12B 120.2 . . ?
N6B C12B H12B 120.2 . . ?
C12B C13B C14B 124(2) . . ?
C12B C13B H13B 117.9 . . ?
C14B C13B H13B 117.9 . . ?
C15B C14B N7B 119.2(12) . . ?
C15B C14B C13B 115.9(16) . . ?
N7B C14B C13B 123.5(15) . . ?
C14B C15B C16B 112.0(14) . . ?
C14B C15B H15B 124.0 . . ?
C16B C15B H15B 124.0 . . ?
N6B C16B C15B 128(2) . . ?
N6B C16B H16B 116.1 . . ?
C15B C16B H16B 116.1 . . ?
C17B N7B C14B 119.1(10) . . ?
C17B N7B H17A 103(3) . . ?
C14B N7B H17A 118(3) . . ?
N7B C17B C18B 125.3(12) . . ?
N7B C17B H17B 117.4 . . ?
C18B C17B H17B 117.4 . . ?
C19B O5B H5B1 109.5 . . ?
C19B C18B C23B 122.3(13) . . ?
C19B C18B C17B 121.0(13) . . ?
C23B C18B C17B 116.7(12) . . ?
O5B C19B C18B 124.2(15) . . ?
O5B C19B C20B 119.1(15) . . ?
C18B C19B C20B 116.7(14) . . ?
C21B C20B C24B 132(3) . . ?
C21B C20B C19B 112(2) . . ?
C24B C20B C19B 117(2) . . ?
C20B C21B C22B 134(3) . . ?
C20B C21B H21B 112.8 . . ?
C22B C21B H21B 112.8 . . ?
C21B C22B C23B 109.4(19) . . ?
C21B C22B C28B 125(2) . . ?
C23B C22B C28B 124.8(15) . . ?
C18B C23B C22B 125.2(13) . . ?
C18B C23B H23B 117.4 . . ?
C22B C23B H23B 117.4 . . ?
C20B C24B C26B 113.4(19) . . ?
C20B C24B C25B 111.3(15) . . ?
C26B C24B C25B 107.3(16) . . ?
C20B C24B C27B 110.5(19) . . ?
C26B C24B C27B 107.3(14) . . ?
C25B C24B C27B 106.6(16) . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C24B C26B H26D 109.5 . . ?
C24B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C24B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C24B C27B H27D 109.5 . . ?
C24B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C24B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C31B C28B C22B 109(3) . . ?
C31B C28B C30B 102(3) . . ?
C22B C28B C30B 106.2(13) . . ?
C31B C28B C29B 118(2) . . ?
C22B C28B C29B 112.8(18) . . ?
C30B C28B C29B 107.5(17) . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C28B C30B H30D 109.5 . . ?
C28B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C28B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C28B C31B H31D 109.5 . . ?
C28B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C28B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
N1A C1A C2A 177.9(8) . . ?
C1A C2A C3A 113.6(5) . . ?
C1A C2A H2A1 108.8 . . ?
C3A C2A H2A1 108.8 . . ?
C1A C2A H2A2 108.8 . . ?
C3A C2A H2A2 108.8 . . ?
H2A1 C2A H2A2 107.7 . . ?
C2A C3A Co1 117.4(4) . . ?
C2A C3A H3A1 108.0 . . ?
Co1 C3A H3A1 108.0 . . ?
C2A C3A H3A2 108.0 . . ?
Co1 C3A H3A2 108.0 . . ?
H3A1 C3A H3A2 107.2 . . ?
N1B C1B C2B 171.8(14) . . ?
C3B C2B C1B 122.0(8) . . ?
C3B C2B H2B1 106.8 . . ?
C1B C2B H2B1 106.8 . . ?
C3B C2B H2B2 106.8 . . ?
C1B C2B H2B2 106.8 . . ?
H2B1 C2B H2B2 106.7 . . ?
C2B C3B Co1 128.4(8) . . ?
C2B C3B H3B1 105.2 . . ?
Co1 C3B H3B1 105.2 . . ?
C2B C3B H3B2 105.2 . . ?
Co1 C3B H3B2 105.2 . . ?
H3B1 C3B H3B2 105.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C4 C6 N3 1.0(4) . . . . ?
C5 C4 C6 N3 -178.9(3) . . . . ?
N2 C4 C6 C7 -179.9(3) . . . . ?
C5 C4 C6 C7 0.2(5) . . . . ?
N4 C8 C10 N5 0.8(4) . . . . ?
C9 C8 C10 N5 -178.9(3) . . . . ?
N4 C8 C10 C11 -177.8(3) . . . . ?
C9 C8 C10 C11 2.5(5) . . . . ?
C6 C4 N2 O1 -179.2(3) . . . . ?
C5 C4 N2 O1 0.7(5) . . . . ?
C6 C4 N2 Co1 -0.2(3) . . . . ?
C5 C4 N2 Co1 179.7(3) . . . . ?
C4 C6 N3 O2 -179.6(2) . . . . ?
C7 C6 N3 O2 1.2(5) . . . . ?
C4 C6 N3 Co1 -1.3(4) . . . . ?
C7 C6 N3 Co1 179.6(3) . . . . ?
C10 C8 N4 O3 -178.4(2) . . . . ?
C9 C8 N4 O3 1.3(5) . . . . ?
C10 C8 N4 Co1 -0.4(4) . . . . ?
C9 C8 N4 Co1 179.3(3) . . . . ?
C8 C10 N5 O4 -179.9(3) . . . . ?
C11 C10 N5 O4 -1.3(5) . . . . ?
C8 C10 N5 Co1 -0.9(4) . . . . ?
C11 C10 N5 Co1 177.7(3) . . . . ?
C6 N3 Co1 N2 1.0(2) . . . . ?
O2 N3 Co1 N2 179.3(2) . . . . ?
C6 N3 Co1 N4 156(13) . . . . ?
O2 N3 Co1 N4 -26(13) . . . . ?
C6 N3 Co1 N5 178.4(2) . . . . ?
O2 N3 Co1 N5 -3.3(2) . . . . ?
C6 N3 Co1 N6B -89.7(7) . . . . ?
O2 N3 Co1 N6B 88.6(6) . . . . ?
C6 N3 Co1 C3B 94.3(4) . . . . ?
O2 N3 Co1 C3B -87.4(4) . . . . ?
C6 N3 Co1 C3A 85.3(3) . . . . ?
O2 N3 Co1 C3A -96.4(3) . . . . ?
C6 N3 Co1 N6A -89.7(4) . . . . ?
O2 N3 Co1 N6A 88.6(4) . . . . ?
C4 N2 Co1 N3 -0.4(2) . . . . ?
O1 N2 Co1 N3 178.6(2) . . . . ?
C4 N2 Co1 N4 179.9(2) . . . . ?
O1 N2 Co1 N4 -1.1(2) . . . . ?
C4 N2 Co1 N5 -99(3) . . . . ?
O1 N2 Co1 N5 80(3) . . . . ?
C4 N2 Co1 N6B 85.8(6) . . . . ?
O1 N2 Co1 N6B -95.2(6) . . . . ?
C4 N2 Co1 C3B -94.0(4) . . . . ?
O1 N2 Co1 C3B 85.0(4) . . . . ?
C4 N2 Co1 C3A -89.7(3) . . . . ?
O1 N2 Co1 C3A 89.3(3) . . . . ?
C4 N2 Co1 N6A 91.7(4) . . . . ?
O1 N2 Co1 N6A -89.3(3) . . . . ?
C8 N4 Co1 N3 23(13) . . . . ?
O3 N4 Co1 N3 -159(13) . . . . ?
C8 N4 Co1 N2 177.4(2) . . . . ?
O3 N4 Co1 N2 -4.7(2) . . . . ?
C8 N4 Co1 N5 0.0(2) . . . . ?
O3 N4 Co1 N5 177.9(2) . . . . ?
C8 N4 Co1 N6B -91.9(7) . . . . ?
O3 N4 Co1 N6B 86.1(6) . . . . ?
C8 N4 Co1 C3B 84.1(4) . . . . ?
O3 N4 Co1 C3B -97.9(4) . . . . ?
C8 N4 Co1 C3A 93.1(3) . . . . ?
O3 N4 Co1 C3A -89.0(3) . . . . ?
C8 N4 Co1 N6A -91.9(4) . . . . ?
O3 N4 Co1 N6A 86.1(4) . . . . ?
C10 N5 Co1 N3 -179.2(2) . . . . ?
O4 N5 Co1 N3 -0.3(2) . . . . ?
C10 N5 Co1 N2 -81(3) . . . . ?
O4 N5 Co1 N2 98(3) . . . . ?
C10 N5 Co1 N4 0.6(2) . . . . ?
O4 N5 Co1 N4 179.5(2) . . . . ?
C10 N5 Co1 N6B 94.2(6) . . . . ?
O4 N5 Co1 N6B -86.8(6) . . . . ?
C10 N5 Co1 C3B -86.0(4) . . . . ?
O4 N5 Co1 C3B 93.0(4) . . . . ?
C10 N5 Co1 C3A -90.2(3) . . . . ?
O4 N5 Co1 C3A 88.7(3) . . . . ?
C10 N5 Co1 N6A 88.3(4) . . . . ?
O4 N5 Co1 N6A -92.8(3) . . . . ?
N3 Co1 N6A C16A 123.6(11) . . . . ?
N2 Co1 N6A C16A 41.7(11) . . . . ?
N4 Co1 N6A C16A -56.9(11) . . . . ?
N5 Co1 N6A C16A -137.9(11) . . . . ?
N6B Co1 N6A C16A 123(9) . . . . ?
C3B Co1 N6A C16A -89(3) . . . . ?
C3A Co1 N6A C16A 25(5) . . . . ?
N3 Co1 N6A C12A -47.5(11) . . . . ?
N2 Co1 N6A C12A -129.5(11) . . . . ?
N4 Co1 N6A C12A 132.0(11) . . . . ?
N5 Co1 N6A C12A 51.0(11) . . . . ?
N6B Co1 N6A C12A -48(8) . . . . ?
C3B Co1 N6A C12A 100(3) . . . . ?
C3A Co1 N6A C12A -146(4) . . . . ?
C16A N6A C12A C13A 7(2) . . . . ?
Co1 N6A C12A C13A 178.8(11) . . . . ?
N6A C12A C13A C14A -3(2) . . . . ?
C12A C13A C14A C15A 4.0(14) . . . . ?
C12A C13A C14A N7A 177.0(9) . . . . ?
C13A C14A C15A C16A -8.7(13) . . . . ?
N7A C14A C15A C16A 178.7(9) . . . . ?
C12A N6A C16A C15A -11(2) . . . . ?
Co1 N6A C16A C15A 177.2(9) . . . . ?
C14A C15A C16A N6A 12.8(18) . . . . ?
C13A C14A N7A C17A 75.3(9) . . . . ?
C15A C14A N7A C17A -112.1(7) . . . . ?
C14A N7A C17A C18A -170.7(5) . . . . ?
N7A C17A C18A C19A -171.6(5) . . . . ?
N7A C17A C18A C23A 10.4(7) . . . . ?
C23A C18A C19A C20A -0.4(9) . . . . ?
C17A C18A C19A C20A -178.3(6) . . . . ?
C18A C19A C20A C21A 2.0(12) . . . . ?
C18A C19A C20A C24A -177.5(6) . . . . ?
C19A C20A C21A C22A 0.7(15) . . . . ?
C24A C20A C21A C22A -179.8(8) . . . . ?
C20A C21A C22A C23A -4.8(13) . . . . ?
C20A C21A C22A C28A 179.1(9) . . . . ?
C19A C18A C23A O5A 178.7(5) . . . . ?
C17A C18A C23A O5A -3.4(7) . . . . ?
C19A C18A C23A C22A -3.9(8) . . . . ?
C17A C18A C23A C22A 174.0(5) . . . . ?
C21A C22A C23A O5A -176.3(6) . . . . ?
C28A C22A C23A O5A 0.0(9) . . . . ?
C21A C22A C23A C18A 6.3(9) . . . . ?
C28A C22A C23A C18A -177.4(6) . . . . ?
C19A C20A C24A C27A 178.6(10) . . . . ?
C21A C20A C24A C27A -0.9(13) . . . . ?
C19A C20A C24A C26A -58.4(10) . . . . ?
C21A C20A C24A C26A 122.1(10) . . . . ?
C19A C20A C24A C25A 60.0(10) . . . . ?
C21A C20A C24A C25A -119.5(9) . . . . ?
C21A C22A C28A C30A 117.9(8) . . . . ?
C23A C22A C28A C30A -58.1(9) . . . . ?
C21A C22A C28A C29A -120.7(8) . . . . ?
C23A C22A C28A C29A 63.3(8) . . . . ?
C21A C22A C28A C31A -5.8(13) . . . . ?
C23A C22A C28A C31A 178.2(10) . . . . ?
N3 Co1 N6B C16B 131(3) . . . . ?
N2 Co1 N6B C16B 49(3) . . . . ?
N4 Co1 N6B C16B -50(3) . . . . ?
N5 Co1 N6B C16B -131(3) . . . . ?
C3B Co1 N6B C16B -134(9) . . . . ?
C3A Co1 N6B C16B 87(5) . . . . ?
N6A Co1 N6B C16B -49(8) . . . . ?
N3 Co1 N6B C12B -60(2) . . . . ?
N2 Co1 N6B C12B -142(2) . . . . ?
N4 Co1 N6B C12B 120(2) . . . . ?
N5 Co1 N6B C12B 38(2) . . . . ?
C3B Co1 N6B C12B 35(11) . . . . ?
C3A Co1 N6B C12B -104(5) . . . . ?
N6A Co1 N6B C12B 120(10) . . . . ?
C16B N6B C12B C13B -18(4) . . . . ?
Co1 N6B C12B C13B 171.7(18) . . . . ?
N6B C12B C13B C14B 9(4) . . . . ?
C12B C13B C14B C15B -7(3) . . . . ?
C12B C13B C14B N7B -173.4(19) . . . . ?
N7B C14B C15B C16B 180.0(18) . . . . ?
C13B C14B C15B C16B 13(2) . . . . ?
C12B N6B C16B C15B 29(5) . . . . ?
Co1 N6B C16B C15B -161(2) . . . . ?
C14B C15B C16B N6B -26(4) . . . . ?
C15B C14B N7B C17B 129.2(12) . . . . ?
C13B C14B N7B C17B -64.9(18) . . . . ?
C14B N7B C17B C18B 171.5(11) . . . . ?
N7B C17B C18B C19B -10.4(17) . . . . ?
N7B C17B C18B C23B 169.8(11) . . . . ?
C23B C18B C19B O5B -176.3(11) . . . . ?
C17B C18B C19B O5B 3.9(19) . . . . ?
C23B C18B C19B C20B 3(2) . . . . ?
C17B C18B C19B C20B -176.3(13) . . . . ?
O5B C19B C20B C21B 175.8(19) . . . . ?
C18B C19B C20B C21B -4(3) . . . . ?
O5B C19B C20B C24B -4(2) . . . . ?
C18B C19B C20B C24B 176.0(16) . . . . ?
C24B C20B C21B C22B 178(2) . . . . ?
C19B C20B C21B C22B -2(5) . . . . ?
C20B C21B C22B C23B 8(4) . . . . ?
C20B C21B C22B C28B 179(3) . . . . ?
C19B C18B C23B C22B 3(2) . . . . ?
C17B C18B C23B C22B -176.9(12) . . . . ?
C21B C22B C23B C18B -8(2) . . . . ?
C28B C22B C23B C18B -179.2(16) . . . . ?
C21B C20B C24B C26B 124(3) . . . . ?
C19B C20B C24B C26B -56(2) . . . . ?
C21B C20B C24B C25B -115(3) . . . . ?
C19B C20B C24B C25B 65(2) . . . . ?
C21B C20B C24B C27B 3(4) . . . . ?
C19B C20B C24B C27B -176.5(16) . . . . ?
C21B C22B C28B C31B 13(3) . . . . ?
C23B C22B C28B C31B -177(2) . . . . ?
C21B C22B C28B C30B 123(2) . . . . ?
C23B C22B C28B C30B -68(2) . . . . ?
C21B C22B C28B C29B -120(2) . . . . ?
C23B C22B C28B C29B 50(2) . . . . ?
N1A C1A C2A C3A 61(24) . . . . ?
C1A C2A C3A Co1 171.1(5) . . . . ?
N3 Co1 C3A C2A 45.7(5) . . . . ?
N2 Co1 C3A C2A 127.7(5) . . . . ?
N4 Co1 C3A C2A -133.8(5) . . . . ?
N5 Co1 C3A C2A -52.7(5) . . . . ?
N6B Co1 C3A C2A 89(5) . . . . ?
C3B Co1 C3A C2A -76(2) . . . . ?
N6A Co1 C3A C2A 145(4) . . . . ?
N1B C1B C2B C3B -84(7) . . . . ?
C1B C2B C3B Co1 -164.6(9) . . . . ?
N3 Co1 C3B C2B 60.5(10) . . . . ?
N2 Co1 C3B C2B 142.7(10) . . . . ?
N4 Co1 C3B C2B -119.0(10) . . . . ?
N5 Co1 C3B C2B -37.5(10) . . . . ?
N6B Co1 C3B C2B -34(10) . . . . ?
C3A Co1 C3B C2B 119(3) . . . . ?
N6A Co1 C3B C2B -87(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.42
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1476090'
_audit_update_record             
;
2016-04-23 deposited with the CCDC.
2016-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C31 H44 Co N7 O5'
_chemical_formula_sum            'C31 H44 Co N7 O5'
_exptl_crystal_recrystallization_method evaporation
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow

_diffrn_ambient_temperature      173(2)
_diffrn_ambient_pressure         101.3]
_chemical_formula_weight         653.66

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  '-P 1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

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

_cell_length_a                   8.9000(8)
_cell_length_b                   12.2160(12)
_cell_length_c                   16.8180(15)
_cell_angle_alpha                109.239(3)
_cell_angle_beta                 94.666(3)
_cell_angle_gamma                104.585(3)
_cell_volume                     1643.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    16059
_cell_measurement_theta_min      3.26
_cell_measurement_theta_max      27.48
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             692
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7918
_exptl_absorpt_correction_T_max  0.9943
_exptl_absorpt_process_details   abscore,T.Higashi,RIGAKU

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode x-ray'
_diffrn_source_type              rigaku
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'RIGAKU R-AXIS RAPID'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16059
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_sigmaI/netI    0.1356
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.26
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7371
_reflns_number_gt                3145
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       RAPID-AUTO
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        RAPID-AUTO
_computing_structure_solution    SIR-2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(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)+(0.0836P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7371
_refine_ls_number_parameters     476
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1865
_refine_ls_R_factor_gt           0.0773
_refine_ls_wR_factor_ref         0.2183
_refine_ls_wR_factor_gt          0.1688
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.067
_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
C5 C 0.7522(6) 0.0675(6) 0.1362(4) 0.0695(18) Uani 1 1 d . . .
H5A H 0.8409 0.1412 0.1507 0.104 Uiso 1 1 calc R . .
H5B H 0.7334 0.0212 0.0746 0.104 Uiso 1 1 calc R . .
H5C H 0.7772 0.0178 0.1678 0.104 Uiso 1 1 calc R . .
C7 C 0.5768(7) 0.1950(7) 0.0447(4) 0.0763(19) Uani 1 1 d . . .
H7A H 0.4948 0.2208 0.0198 0.114 Uiso 1 1 calc R . .
H7B H 0.5940 0.1253 0.0010 0.114 Uiso 1 1 calc R . .
H7C H 0.6752 0.2621 0.0656 0.114 Uiso 1 1 calc R . .
C8 C 0.2033(7) 0.1123(5) 0.3719(3) 0.0602(16) Uani 1 1 d . . .
C9 C 0.1541(8) 0.0805(6) 0.4453(4) 0.082(2) Uani 1 1 d . . .
H9A H 0.2249 0.0399 0.4632 0.123 Uiso 1 1 calc R . .
H9B H 0.0458 0.0260 0.4284 0.123 Uiso 1 1 calc R . .
H9C H 0.1588 0.1546 0.4930 0.123 Uiso 1 1 calc R . .
C11 C -0.0094(7) 0.2206(7) 0.3603(4) 0.085(2) Uani 1 1 d . . .
H11A H -0.0386 0.2655 0.3259 0.128 Uiso 1 1 calc R . .
H11B H 0.0212 0.2741 0.4207 0.128 Uiso 1 1 calc R . .
H11C H -0.0997 0.1510 0.3537 0.128 Uiso 1 1 calc R . .
C10 C 0.1269(6) 0.1765(5) 0.3307(4) 0.0587(16) Uani 1 1 d . . .
C6 C 0.5260(6) 0.1602(5) 0.1167(3) 0.0519(14) Uani 1 1 d . . .
C4 C 0.6088(6) 0.1011(5) 0.1599(3) 0.0491(13) Uani 1 1 d . . .
N5 N 0.1897(5) 0.1938(4) 0.2665(3) 0.0550(12) Uani 1 1 d . A .
N4 N 0.3240(5) 0.0906(4) 0.3380(3) 0.0536(12) Uani 1 1 d . A .
N3 N 0.4066(5) 0.1846(4) 0.1511(3) 0.0500(11) Uani 1 1 d . A .
N2 N 0.5453(5) 0.0849(4) 0.2240(3) 0.0485(11) Uani 1 1 d . A .
O4 O 0.1341(4) 0.2542(4) 0.2220(3) 0.0657(12) Uani 1 1 d . . .
O3 O 0.4090(5) 0.0298(4) 0.3682(2) 0.0657(11) Uani 1 1 d . . .
H3 H 0.4828 0.0219 0.3408 0.098 Uiso 1 1 calc R . .
O2 O 0.3188(4) 0.2406(4) 0.1189(2) 0.0667(12) Uani 1 1 d . . .
H2 H 0.2463 0.2503 0.1471 0.100 Uiso 1 1 calc R . .
O1 O 0.6047(4) 0.0320(4) 0.2727(2) 0.0571(10) Uani 1 1 d . . .
Co1 Co 0.36535(8) 0.13698(7) 0.24422(4) 0.0459(3) Uani 1 1 d . . .
N1B N 0.6972(13) 0.6016(12) 0.4388(7) 0.091(4) Uiso 0.525(8) 1 d P A 1
C1B C 0.6123(16) 0.5137(15) 0.3871(9) 0.088(4) Uiso 0.525(8) 1 d P A 1
C2B C 0.4934(17) 0.4070(16) 0.3243(10) 0.097(5) Uiso 0.525(8) 1 d P A 1
H2B1 H 0.3891 0.4127 0.3385 0.117 Uiso 0.525(8) 1 calc PR A 1
H2B2 H 0.4966 0.4158 0.2679 0.117 Uiso 0.525(8) 1 calc PR A 1
C3B C 0.4955(19) 0.3092(18) 0.3147(10) 0.090(6) Uiso 0.525(8) 1 d P A 1
H3B1 H 0.5021 0.3094 0.3738 0.108 Uiso 0.525(8) 1 calc PR A 1
H3B2 H 0.6018 0.3103 0.3011 0.108 Uiso 0.525(8) 1 calc PR A 1
N1A N 0.7705(11) 0.3692(11) 0.2647(7) 0.087(4) Uiso 0.475(8) 1 d PD A 2
C1A C 0.6580(11) 0.3430(11) 0.2909(7) 0.067(4) Uiso 0.475(8) 1 d PD A 2
C2A C 0.469(3) 0.378(2) 0.3991(12) 0.157(9) Uiso 0.475(8) 1 d PD A 2
H2A1 H 0.3851 0.3324 0.4205 0.236 Uiso 0.475(8) 1 calc PR A 2
H2A2 H 0.4295 0.4309 0.3761 0.236 Uiso 0.475(8) 1 calc PR A 2
H2A3 H 0.5586 0.4264 0.4460 0.236 Uiso 0.475(8) 1 calc PR A 2
C3A C 0.5212(11) 0.2915(10) 0.3309(7) 0.034(3) Uiso 0.475(8) 1 d PD A 2
H3A H 0.5762 0.2559 0.3657 0.040 Uiso 0.475(8) 1 calc PR A 2
O5A O -0.3760(6) -0.5071(4) -0.0626(3) 0.0601(19) Uani 0.692(8) 1 d P A 3
H5A1 H -0.2988 -0.4522 -0.0280 0.090 Uiso 0.692(8) 1 calc PR A 3
C12A C 0.1158(6) -0.0270(4) 0.1016(3) 0.047(3) Uani 0.692(8) 1 d PR A 3
H12A H 0.1071 0.0476 0.0987 0.056 Uiso 0.692(8) 1 calc PR A 3
C13A C 0.0117(14) -0.1356(11) 0.0437(8) 0.051(6) Uani 0.692(8) 1 d P A 3
H13A H -0.0673 -0.1336 0.0031 0.062 Uiso 0.692(8) 1 calc PR A 3
C14A C 0.0221(10) -0.2442(8) 0.0448(6) 0.046(3) Uani 0.692(8) 1 d P A 3
C15A C 0.1329(12) -0.2432(8) 0.1081(6) 0.054(3) Uani 0.692(8) 1 d P A 3
H15A H 0.1422 -0.3164 0.1133 0.065 Uiso 0.692(8) 1 calc PR A 3
C16A C 0.2292(17) -0.1313(11) 0.1635(8) 0.057(4) Uani 0.692(8) 1 d P A 3
H16A H 0.3036 -0.1314 0.2073 0.068 Uiso 0.692(8) 1 calc PR A 3
N6A N 0.2282(16) -0.0246(10) 0.1615(6) 0.041(4) Uani 0.692(8) 1 d P A 3
N7A N -0.0833(9) -0.3565(6) -0.0135(4) 0.0499(19) Uani 0.692(8) 1 d P A 3
C17A C -0.0755(10) -0.3935(7) -0.0930(5) 0.048(2) Uani 0.692(8) 1 d P A 3
H17A H 0.0141 -0.3507 -0.1092 0.057 Uiso 0.692(8) 1 calc PR A 3
C18A C -0.1895(11) -0.4943(9) -0.1614(8) 0.047(2) Uani 0.692(8) 1 d P A 3
C23A C -0.1553(13) -0.5351(10) -0.2411(7) 0.054(3) Uani 0.692(8) 1 d P A 3
H23A H -0.0541 -0.5006 -0.2515 0.065 Uiso 0.692(8) 1 calc PR A 3
C22A C -0.2698(18) -0.6293(14) -0.3095(8) 0.056(3) Uani 0.692(8) 1 d P A 3
C21A C -0.416(3) -0.6694(19) -0.2852(18) 0.058(6) Uani 0.692(8) 1 d P A 3
H21A H -0.4967 -0.7284 -0.3302 0.069 Uiso 0.692(8) 1 calc PR A 3
C20A C -0.4564(14) -0.6361(12) -0.2079(9) 0.053(3) Uani 0.692(8) 1 d P A 3
C19A C -0.3378(16) -0.5431(8) -0.1421(5) 0.044(2) Uani 0.692(8) 1 d P A 3
C28A C -0.2216(15) -0.6744(11) -0.3967(7) 0.057(3) Uani 0.692(8) 1 d P A 3
C30A C -0.1799(16) -0.5760(11) -0.4278(8) 0.083(4) Uani 0.692(8) 1 d P A 3
H30A H -0.1018 -0.5060 -0.3839 0.124 Uiso 0.692(8) 1 calc PR A 3
H30B H -0.2744 -0.5533 -0.4410 0.124 Uiso 0.692(8) 1 calc PR A 3
H30C H -0.1350 -0.6017 -0.4797 0.124 Uiso 0.692(8) 1 calc PR A 3
C29A C -0.0806(13) -0.7230(11) -0.3850(6) 0.084(4) Uani 0.692(8) 1 d P A 3
H29A H 0.0105 -0.6558 -0.3484 0.126 Uiso 0.692(8) 1 calc PR A 3
H29B H -0.0538 -0.7605 -0.4410 0.126 Uiso 0.692(8) 1 calc PR A 3
H29C H -0.1088 -0.7837 -0.3582 0.126 Uiso 0.692(8) 1 calc PR A 3
C31A C -0.3566(19) -0.7807(15) -0.4479(7) 0.092(5) Uani 0.692(8) 1 d P A 3
H31A H -0.3742 -0.8401 -0.4196 0.139 Uiso 0.692(8) 1 calc PR A 3
H31B H -0.3340 -0.8177 -0.5050 0.139 Uiso 0.692(8) 1 calc PR A 3
H31C H -0.4514 -0.7547 -0.4530 0.139 Uiso 0.692(8) 1 calc PR A 3
C24A C -0.6229(13) -0.6839(8) -0.1931(6) 0.054(3) Uani 0.692(8) 1 d P A 3
C26A C -0.647(2) -0.7569(16) -0.1367(11) 0.088(6) Uani 0.692(8) 1 d P A 3
H26A H -0.7582 -0.7795 -0.1317 0.132 Uiso 0.692(8) 1 calc PR A 3
H26B H -0.5823 -0.7085 -0.0798 0.132 Uiso 0.692(8) 1 calc PR A 3
H26C H -0.6150 -0.8304 -0.1616 0.132 Uiso 0.692(8) 1 calc PR A 3
C25A C -0.717(2) -0.5877(13) -0.1680(11) 0.064(4) Uani 0.692(8) 1 d P A 3
H25A H -0.6969 -0.5364 -0.2025 0.096 Uiso 0.692(8) 1 calc PR A 3
H25B H -0.6821 -0.5371 -0.1072 0.096 Uiso 0.692(8) 1 calc PR A 3
H25C H -0.8300 -0.6299 -0.1788 0.096 Uiso 0.692(8) 1 calc PR A 3
C27A C -0.7365(19) -0.7854(15) -0.2854(10) 0.061(4) Uani 0.692(8) 1 d P A 3
H27A H -0.7294 -0.7496 -0.3297 0.092 Uiso 0.692(8) 1 calc PR A 3
H27B H -0.8463 -0.8082 -0.2773 0.092 Uiso 0.692(8) 1 calc PR A 3
H27C H -0.7001 -0.8577 -0.3030 0.092 Uiso 0.692(8) 1 calc PR A 3
O5B O -0.0256(13) -0.4928(11) -0.2071(7) 0.051(4) Uiso 0.308(8) 1 d P A 4
H5B1 H 0.0112 -0.4391 -0.1583 0.077 Uiso 0.308(8) 1 calc PR A 4
C12B C 0.086(3) -0.0402(15) 0.1040(11) 0.045(7) Uiso 0.308(8) 1 d PG A 4
H12B H 0.0546 0.0304 0.1094 0.054 Uiso 0.308(8) 1 calc PR A 4
C13B C 0.012(2) -0.1480(17) 0.0356(10) 0.042(12) Uiso 0.308(8) 1 d PG A 4
H13B H -0.0698 -0.1511 -0.0058 0.050 Uiso 0.308(8) 1 calc PR A 4
C14B C 0.0578(18) -0.2512(14) 0.0278(10) 0.025(5) Uiso 0.308(8) 1 d PG A 4
C15B C 0.178(2) -0.2466(16) 0.0884(12) 0.052(8) Uiso 0.308(8) 1 d PG A 4
H15B H 0.2088 -0.3172 0.0831 0.062 Uiso 0.308(8) 1 calc PR A 4
C16B C 0.251(3) -0.139(2) 0.1568(12) 0.043(9) Uiso 0.308(8) 1 d PG A 4
H16B H 0.3332 -0.1357 0.1982 0.052 Uiso 0.308(8) 1 calc PR A 4
N6B N 0.206(3) -0.0356(17) 0.1646(12) 0.032(8) Uiso 0.308(8) 1 d PG A 4
N7B N -0.0124(19) -0.3513(16) -0.0465(12) 0.047(4) Uiso 0.308(8) 1 d P A 4
C17B C -0.163(2) -0.3980(18) -0.0557(14) 0.051(5) Uiso 0.308(8) 1 d P A 4
H17B H -0.2208 -0.3701 -0.0119 0.061 Uiso 0.308(8) 1 calc PR A 4
C18B C -0.243(3) -0.500(2) -0.1402(14) 0.035(6) Uiso 0.308(8) 1 d P A 4
C19B C -0.189(3) -0.541(3) -0.2148(19) 0.040(6) Uiso 0.308(8) 1 d P A 4
C20B C -0.269(3) -0.631(3) -0.2848(14) 0.024(6) Uiso 0.308(8) 1 d P A 4
C21B C -0.424(5) -0.688(4) -0.291(4) 0.037(10) Uiso 0.308(8) 1 d P A 4
H21B H -0.4819 -0.7559 -0.3408 0.044 Uiso 0.308(8) 1 calc PR A 4
C22B C -0.502(3) -0.638(3) -0.2137(18) 0.033(7) Uiso 0.308(8) 1 d P A 4
C23B C -0.409(2) -0.5484(19) -0.1383(14) 0.039(5) Uiso 0.308(8) 1 d P A 4
H23B H -0.4516 -0.5207 -0.0881 0.046 Uiso 0.308(8) 1 calc PR A 4
C24B C -0.210(3) -0.681(3) -0.3678(15) 0.042(7) Uiso 0.308(8) 1 d P A 4
C26B C -0.122(4) -0.568(3) -0.3951(19) 0.091(11) Uiso 0.308(8) 1 d P A 4
H26D H -0.0840 -0.5989 -0.4486 0.136 Uiso 0.308(8) 1 calc PR A 4
H26E H -0.0331 -0.5124 -0.3498 0.136 Uiso 0.308(8) 1 calc PR A 4
H26F H -0.1973 -0.5241 -0.4033 0.136 Uiso 0.308(8) 1 calc PR A 4
C25B C -0.083(3) -0.736(3) -0.3454(16) 0.076(8) Uiso 0.308(8) 1 d P A 4
H25D H -0.0396 -0.7700 -0.3967 0.114 Uiso 0.308(8) 1 calc PR A 4
H25E H -0.1294 -0.8003 -0.3244 0.114 Uiso 0.308(8) 1 calc PR A 4
H25F H 0.0023 -0.6727 -0.3010 0.114 Uiso 0.308(8) 1 calc PR A 4
C27B C -0.336(3) -0.779(3) -0.4675(16) 0.044(6) Uiso 0.308(8) 1 d P A 4
H27D H -0.2715 -0.7994 -0.5116 0.066 Uiso 0.308(8) 1 calc PR A 4
H27E H -0.4070 -0.7374 -0.4843 0.066 Uiso 0.308(8) 1 calc PR A 4
H27F H -0.3981 -0.8531 -0.4614 0.066 Uiso 0.308(8) 1 calc PR A 4
C28B C -0.678(2) -0.7065(19) -0.2129(12) 0.029(5) Uiso 0.308(8) 1 d P A 4
C30B C -0.612(4) -0.732(3) -0.121(2) 0.045(6) Uiso 0.308(8) 1 d P A 4
H30D H -0.5442 -0.6554 -0.0782 0.067 Uiso 0.308(8) 1 calc PR A 4
H30E H -0.5524 -0.7909 -0.1363 0.067 Uiso 0.308(8) 1 calc PR A 4
H30F H -0.7032 -0.7638 -0.0974 0.067 Uiso 0.308(8) 1 calc PR A 4
C29B C -0.736(9) -0.596(7) -0.177(5) 0.18(3) Uiso 0.308(8) 1 d P A 4
H29D H -0.6526 -0.5304 -0.1331 0.269 Uiso 0.308(8) 1 calc PR A 4
H29E H -0.8294 -0.6173 -0.1516 0.269 Uiso 0.308(8) 1 calc PR A 4
H29F H -0.7641 -0.5684 -0.2233 0.269 Uiso 0.308(8) 1 calc PR A 4
C31B C -0.764(5) -0.801(5) -0.272(3) 0.081(15) Uiso 0.308(8) 1 d P A 4
H31D H -0.8670 -0.8269 -0.2563 0.122 Uiso 0.308(8) 1 calc PR A 4
H31E H -0.7133 -0.8657 -0.2812 0.122 Uiso 0.308(8) 1 calc PR A 4
H31F H -0.7783 -0.7844 -0.3249 0.122 Uiso 0.308(8) 1 calc PR A 4


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C5 C4 1.482(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 C6 1.477(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N4 1.301(7) . ?
C8 C10 1.452(8) . ?
C8 C9 1.478(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C10 1.503(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 N5 1.309(7) . ?
C6 N3 1.304(6) . ?
C6 C4 1.455(8) . ?
C4 N2 1.305(7) . ?
N5 O4 1.356(6) . ?
N5 Co1 1.880(5) . ?
N4 O3 1.361(6) . ?
N4 Co1 1.877(5) . ?
N3 O2 1.348(5) . ?
N3 Co1 1.873(5) . ?
N2 O1 1.349(5) . ?
N2 Co1 1.883(4) . ?
O3 H3 0.8400 . ?
O2 H2 0.8400 . ?
Co1 N6A 2.006(10) . ?
Co1 C3B 2.020(18) . ?
Co1 C3A 2.037(10) . ?
Co1 N6B 2.140(16) . ?
N1B C1B 1.161(16) . ?
C1B C2B 1.466(19) . ?
C2B C3B 1.16(2) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
N1A C1A 1.141(4) . ?
C1A C3A 1.535(4) . ?
C2A C3A 1.473(10) . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C3A H3A 1.0000 . ?
O5A C19A 1.363(9) . ?
O5A H5A1 0.8400 . ?
C12A N6A 1.348(9) . ?
C12A C13A 1.396(12) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.360(12) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.385(10) . ?
C14A N7A 1.427(10) . ?
C15A C16A 1.383(11) . ?
C15A H15A 0.9500 . ?
C16A N6A 1.317(11) . ?
C16A H16A 0.9500 . ?
N7A C17A 1.278(11) . ?
C17A C18A 1.454(12) . ?
C17A H17A 0.9500 . ?
C18A C23A 1.357(15) . ?
C18A C19A 1.415(13) . ?
C23A C22A 1.425(17) . ?
C23A H23A 0.9500 . ?
C22A C21A 1.41(3) . ?
C22A C28A 1.525(17) . ?
C21A C20A 1.34(3) . ?
C21A H21A 0.9500 . ?
C20A C19A 1.416(17) . ?
C20A C24A 1.522(16) . ?
C28A C30A 1.442(18) . ?
C28A C31A 1.48(2) . ?
C28A C29A 1.542(15) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C24A C26A 1.49(2) . ?
C24A C25A 1.575(16) . ?
C24A C27A 1.678(18) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
O5B C19B 1.40(3) . ?
O5B H5B1 0.8400 . ?
C12B C13B 1.3900 . ?
C12B N6B 1.3900 . ?
C12B H12B 0.9500 . ?
C13B C14B 1.3900 . ?
C13B H13B 0.9500 . ?
C14B N7B 1.39(2) . ?
C14B C15B 1.3900 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9500 . ?
C16B N6B 1.3900 . ?
C16B H16B 0.9500 . ?
N7B C17B 1.29(3) . ?
C17B C18B 1.52(3) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.37(3) . ?
C18B C23B 1.45(3) . ?
C19B C20B 1.31(4) . ?
C20B C21B 1.36(5) . ?
C20B C24B 1.52(3) . ?
C21B C22B 1.55(6) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.40(4) . ?
C22B C28B 1.59(3) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.54(3) . ?
C24B C26B 1.63(5) . ?
C24B C27B 1.79(4) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B C31B 1.26(5) . ?
C28B C29B 1.52(7) . ?
C28B C30B 1.76(4) . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 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
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 C10 111.2(6) . . ?
N4 C8 C9 124.5(6) . . ?
C10 C8 C9 124.2(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C10 C8 113.5(5) . . ?
N5 C10 C11 123.5(6) . . ?
C8 C10 C11 123.0(6) . . ?
N3 C6 C4 112.7(5) . . ?
N3 C6 C7 123.5(5) . . ?
C4 C6 C7 123.8(5) . . ?
N2 C4 C6 112.2(4) . . ?
N2 C4 C5 123.7(5) . . ?
C6 C4 C5 124.0(5) . . ?
C10 N5 O4 121.1(5) . . ?
C10 N5 Co1 116.0(4) . . ?
O4 N5 Co1 122.8(4) . . ?
C8 N4 O3 119.3(5) . . ?
C8 N4 Co1 117.9(4) . . ?
O3 N4 Co1 122.7(3) . . ?
C6 N3 O2 119.8(5) . . ?
C6 N3 Co1 116.9(4) . . ?
O2 N3 Co1 123.3(3) . . ?
C4 N2 O1 121.5(4) . . ?
C4 N2 Co1 116.8(4) . . ?
O1 N2 Co1 121.7(4) . . ?
N4 O3 H3 109.5 . . ?
N3 O2 H2 109.5 . . ?
N3 Co1 N4 179.5(2) . . ?
N3 Co1 N5 98.4(2) . . ?
N4 Co1 N5 81.3(2) . . ?
N3 Co1 N2 81.4(2) . . ?
N4 Co1 N2 98.9(2) . . ?
N5 Co1 N2 178.23(19) . . ?
N3 Co1 N6A 88.8(4) . . ?
N4 Co1 N6A 91.6(4) . . ?
N5 Co1 N6A 91.9(4) . . ?
N2 Co1 N6A 89.9(4) . . ?
N3 Co1 C3B 84.0(5) . . ?
N4 Co1 C3B 95.6(5) . . ?
N5 Co1 C3B 85.4(5) . . ?
N2 Co1 C3B 92.8(5) . . ?
N6A Co1 C3B 171.8(6) . . ?
N3 Co1 C3A 93.4(3) . . ?
N4 Co1 C3A 86.3(3) . . ?
N5 Co1 C3A 93.5(3) . . ?
N2 Co1 C3A 84.7(3) . . ?
N6A Co1 C3A 173.8(5) . . ?
C3B Co1 C3A 13.5(6) . . ?
N3 Co1 N6B 93.2(7) . . ?
N4 Co1 N6B 87.2(7) . . ?
N5 Co1 N6B 88.4(7) . . ?
N2 Co1 N6B 93.4(6) . . ?
N6A Co1 N6B 5.2(11) . . ?
C3B Co1 N6B 172.7(8) . . ?
C3A Co1 N6B 172.9(7) . . ?
N1B C1B C2B 174.9(14) . . ?
C3B C2B C1B 122.0(16) . . ?
C3B C2B H2B1 106.8 . . ?
C1B C2B H2B1 106.8 . . ?
C3B C2B H2B2 106.8 . . ?
C1B C2B H2B2 106.8 . . ?
H2B1 C2B H2B2 106.7 . . ?
C2B C3B Co1 138.6(15) . . ?
C2B C3B H3B1 102.4 . . ?
Co1 C3B H3B1 102.4 . . ?
C2B C3B H3B2 102.4 . . ?
Co1 C3B H3B2 102.4 . . ?
H3B1 C3B H3B2 104.9 . . ?
N1A C1A C3A 169.1(14) . . ?
C3A C2A H2A1 109.5 . . ?
C3A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C3A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C2A C3A C1A 118.1(14) . . ?
C2A C3A Co1 121.6(11) . . ?
C1A C3A Co1 111.5(7) . . ?
C2A C3A H3A 99.9 . . ?
C1A C3A H3A 99.9 . . ?
Co1 C3A H3A 99.9 . . ?
C19A O5A H5A1 109.5 . . ?
N6A C12A C13A 122.1(7) . . ?
N6A C12A H12A 118.9 . . ?
C13A C12A H12A 118.9 . . ?
C14A C13A C12A 120.7(7) . . ?
C14A C13A H13A 119.7 . . ?
C12A C13A H13A 119.7 . . ?
C13A C14A C15A 117.9(7) . . ?
C13A C14A N7A 121.7(8) . . ?
C15A C14A N7A 120.3(8) . . ?
C16A C15A C14A 117.3(8) . . ?
C16A C15A H15A 121.3 . . ?
C14A C15A H15A 121.3 . . ?
N6A C16A C15A 126.5(8) . . ?
N6A C16A H16A 116.8 . . ?
C15A C16A H16A 116.8 . . ?
C16A N6A C12A 115.4(8) . . ?
C16A N6A Co1 125.9(7) . . ?
C12A N6A Co1 118.5(7) . . ?
C17A N7A C14A 120.9(9) . . ?
N7A C17A C18A 126.8(10) . . ?
N7A C17A H17A 116.6 . . ?
C18A C17A H17A 116.6 . . ?
C23A C18A C19A 122.1(10) . . ?
C23A C18A C17A 120.4(9) . . ?
C19A C18A C17A 117.4(11) . . ?
C18A C23A C22A 120.6(12) . . ?
C18A C23A H23A 119.7 . . ?
C22A C23A H23A 119.7 . . ?
C21A C22A C23A 113.3(15) . . ?
C21A C22A C28A 128.7(16) . . ?
C23A C22A C28A 118.0(13) . . ?
C20A C21A C22A 129(2) . . ?
C20A C21A H21A 115.3 . . ?
C22A C21A H21A 115.3 . . ?
C21A C20A C19A 114.9(15) . . ?
C21A C20A C24A 122.8(14) . . ?
C19A C20A C24A 122.0(11) . . ?
O5A C19A C18A 124.2(11) . . ?
O5A C19A C20A 116.3(11) . . ?
C18A C19A C20A 119.6(9) . . ?
C30A C28A C31A 117.4(12) . . ?
C30A C28A C22A 109.5(10) . . ?
C31A C28A C22A 103.8(11) . . ?
C30A C28A C29A 111.3(11) . . ?
C31A C28A C29A 106.7(11) . . ?
C22A C28A C29A 107.5(10) . . ?
C28A C30A H30A 109.5 . . ?
C28A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C28A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C28A C31A H31A 109.5 . . ?
C28A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C28A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C26A C24A C20A 118.3(11) . . ?
C26A C24A C25A 109.0(11) . . ?
C20A C24A C25A 115.4(10) . . ?
C26A C24A C27A 100.6(11) . . ?
C20A C24A C27A 109.7(9) . . ?
C25A C24A C27A 101.5(11) . . ?
C24A C26A H26A 109.5 . . ?
C24A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C24A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C24A C27A H27A 109.5 . . ?
C24A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C24A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C19B O5B H5B1 109.5 . . ?
C13B C12B N6B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
N6B C12B H12B 120.0 . . ?
C14B C13B C12B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
N7B C14B C13B 115.8(12) . . ?
N7B C14B C15B 123.9(12) . . ?
C13B C14B C15B 120.0 . . ?
C16B C15B C14B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C15B C16B N6B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
N6B C16B H16B 120.0 . . ?
C16B N6B C12B 120.0 . . ?
C16B N6B Co1 118.1(10) . . ?
C12B N6B Co1 119.0(11) . . ?
C17B N7B C14B 115.9(19) . . ?
N7B C17B C18B 116(2) . . ?
N7B C17B H17B 121.9 . . ?
C18B C17B H17B 121.9 . . ?
C19B C18B C23B 119(2) . . ?
C19B C18B C17B 131(3) . . ?
C23B C18B C17B 110(2) . . ?
C20B C19B C18B 126(2) . . ?
C20B C19B O5B 120(3) . . ?
C18B C19B O5B 114(2) . . ?
C19B C20B C21B 121(3) . . ?
C19B C20B C24B 127(3) . . ?
C21B C20B C24B 112(3) . . ?
C20B C21B C22B 116(4) . . ?
C20B C21B H21B 121.8 . . ?
C22B C21B H21B 121.8 . . ?
C23B C22B C21B 120(3) . . ?
C23B C22B C28B 120(2) . . ?
C21B C22B C28B 119(3) . . ?
C22B C23B C18B 117(2) . . ?
C22B C23B H23B 121.5 . . ?
C18B C23B H23B 121.5 . . ?
C20B C24B C25B 105.5(19) . . ?
C20B C24B C26B 109(2) . . ?
C25B C24B C26B 107(2) . . ?
C20B C24B C27B 124(2) . . ?
C25B C24B C27B 111(2) . . ?
C26B C24B C27B 99.6(19) . . ?
C24B C26B H26D 109.5 . . ?
C24B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C24B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C24B C27B H27D 109.5 . . ?
C24B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C24B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C31B C28B C29B 121(4) . . ?
C31B C28B C22B 125(3) . . ?
C29B C28B C22B 98(3) . . ?
C31B C28B C30B 114(3) . . ?
C29B C28B C30B 103(3) . . ?
C22B C28B C30B 89.7(18) . . ?
C28B C30B H30D 109.5 . . ?
C28B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C28B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C28B C31B H31D 109.5 . . ?
C28B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C28B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 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
N4 C8 C10 N5 3.0(7) . . . . ?
C9 C8 C10 N5 -179.4(5) . . . . ?
N4 C8 C10 C11 -176.0(5) . . . . ?
C9 C8 C10 C11 1.6(9) . . . . ?
N3 C6 C4 N2 0.2(7) . . . . ?
C7 C6 C4 N2 176.9(5) . . . . ?
N3 C6 C4 C5 -177.6(5) . . . . ?
C7 C6 C4 C5 -0.9(9) . . . . ?
C8 C10 N5 O4 -178.8(4) . . . . ?
C11 C10 N5 O4 0.2(8) . . . . ?
C8 C10 N5 Co1 -1.8(6) . . . . ?
C11 C10 N5 Co1 177.2(4) . . . . ?
C10 C8 N4 O3 -179.3(4) . . . . ?
C9 C8 N4 O3 3.1(8) . . . . ?
C10 C8 N4 Co1 -3.0(6) . . . . ?
C9 C8 N4 Co1 179.4(4) . . . . ?
C4 C6 N3 O2 179.3(4) . . . . ?
C7 C6 N3 O2 2.5(8) . . . . ?
C4 C6 N3 Co1 -1.3(6) . . . . ?
C7 C6 N3 Co1 -178.1(4) . . . . ?
C6 C4 N2 O1 -179.8(4) . . . . ?
C5 C4 N2 O1 -2.0(8) . . . . ?
C6 C4 N2 Co1 1.1(6) . . . . ?
C5 C4 N2 Co1 178.8(4) . . . . ?
C6 N3 Co1 N4 131(22) . . . . ?
O2 N3 Co1 N4 -50(22) . . . . ?
C6 N3 Co1 N5 179.7(4) . . . . ?
O2 N3 Co1 N5 -0.9(4) . . . . ?
C6 N3 Co1 N2 1.5(4) . . . . ?
O2 N3 Co1 N2 -179.1(4) . . . . ?
C6 N3 Co1 N6A -88.6(5) . . . . ?
O2 N3 Co1 N6A 90.8(5) . . . . ?
C6 N3 Co1 C3B 95.3(6) . . . . ?
O2 N3 Co1 C3B -85.3(6) . . . . ?
C6 N3 Co1 C3A 85.6(5) . . . . ?
O2 N3 Co1 C3A -95.0(5) . . . . ?
C6 N3 Co1 N6B -91.5(7) . . . . ?
O2 N3 Co1 N6B 87.9(7) . . . . ?
C8 N4 Co1 N3 51(22) . . . . ?
O3 N4 Co1 N3 -133(22) . . . . ?
C8 N4 Co1 N5 1.7(4) . . . . ?
O3 N4 Co1 N5 177.9(4) . . . . ?
C8 N4 Co1 N2 179.9(4) . . . . ?
O3 N4 Co1 N2 -3.8(4) . . . . ?
C8 N4 Co1 N6A -90.0(5) . . . . ?
O3 N4 Co1 N6A 86.3(5) . . . . ?
C8 N4 Co1 C3B 86.2(6) . . . . ?
O3 N4 Co1 C3B -97.6(6) . . . . ?
C8 N4 Co1 C3A 95.9(5) . . . . ?
O3 N4 Co1 C3A -87.9(5) . . . . ?
C8 N4 Co1 N6B -87.0(7) . . . . ?
O3 N4 Co1 N6B 89.2(7) . . . . ?
C10 N5 Co1 N3 -179.5(4) . . . . ?
O4 N5 Co1 N3 -2.5(4) . . . . ?
C10 N5 Co1 N4 0.2(4) . . . . ?
O4 N5 Co1 N4 177.2(4) . . . . ?
C10 N5 Co1 N2 -94(8) . . . . ?
O4 N5 Co1 N2 83(8) . . . . ?
C10 N5 Co1 N6A 91.5(5) . . . . ?
O4 N5 Co1 N6A -91.5(5) . . . . ?
C10 N5 Co1 C3B -96.3(6) . . . . ?
O4 N5 Co1 C3B 80.7(6) . . . . ?
C10 N5 Co1 C3A -85.5(5) . . . . ?
O4 N5 Co1 C3A 91.5(5) . . . . ?
C10 N5 Co1 N6B 87.6(8) . . . . ?
O4 N5 Co1 N6B -95.4(8) . . . . ?
C4 N2 Co1 N3 -1.4(4) . . . . ?
O1 N2 Co1 N3 179.4(4) . . . . ?
C4 N2 Co1 N4 179.0(4) . . . . ?
O1 N2 Co1 N4 -0.2(4) . . . . ?
C4 N2 Co1 N5 -87(8) . . . . ?
O1 N2 Co1 N5 94(8) . . . . ?
C4 N2 Co1 N6A 87.4(5) . . . . ?
O1 N2 Co1 N6A -91.7(5) . . . . ?
C4 N2 Co1 C3B -84.8(6) . . . . ?
O1 N2 Co1 C3B 96.0(6) . . . . ?
C4 N2 Co1 C3A -95.6(5) . . . . ?
O1 N2 Co1 C3A 85.2(5) . . . . ?
C4 N2 Co1 N6B 91.3(8) . . . . ?
O1 N2 Co1 N6B -87.9(8) . . . . ?
N1B C1B C2B C3B -134(19) . . . . ?
C1B C2B C3B Co1 177.6(13) . . . . ?
N3 Co1 C3B C2B 59(2) . . . . ?
N4 Co1 C3B C2B -121(2) . . . . ?
N5 Co1 C3B C2B -40(2) . . . . ?
N2 Co1 C3B C2B 140(2) . . . . ?
N6A Co1 C3B C2B 31(6) . . . . ?
C3A Co1 C3B C2B -167(5) . . . . ?
N6B Co1 C3B C2B -8(8) . . . . ?
N1A C1A C3A C2A 125(7) . . . . ?
N1A C1A C3A Co1 -87(7) . . . . ?
N3 Co1 C3A C2A 117.1(15) . . . . ?
N4 Co1 C3A C2A -62.6(15) . . . . ?
N5 Co1 C3A C2A 18.4(15) . . . . ?
N2 Co1 C3A C2A -161.8(15) . . . . ?
N6A Co1 C3A C2A -132(5) . . . . ?
C3B Co1 C3A C2A 71(3) . . . . ?
N6B Co1 C3A C2A -87(6) . . . . ?
N3 Co1 C3A C1A -29.7(8) . . . . ?
N4 Co1 C3A C1A 150.6(8) . . . . ?
N5 Co1 C3A C1A -128.4(8) . . . . ?
N2 Co1 C3A C1A 51.4(8) . . . . ?
N6A Co1 C3A C1A 81(5) . . . . ?
C3B Co1 C3A C1A -75(3) . . . . ?
N6B Co1 C3A C1A 127(6) . . . . ?
N6A C12A C13A C14A -1.2(17) . . . . ?
C12A C13A C14A C15A 3.6(17) . . . . ?
C12A C13A C14A N7A 179.7(9) . . . . ?
C13A C14A C15A C16A -2.6(18) . . . . ?
N7A C14A C15A C16A -178.8(11) . . . . ?
C14A C15A C16A N6A -1(2) . . . . ?
C15A C16A N6A C12A 3.5(19) . . . . ?
C15A C16A N6A Co1 178.4(14) . . . . ?
C13A C12A N6A C16A -2.3(15) . . . . ?
C13A C12A N6A Co1 -177.6(9) . . . . ?
N3 Co1 N6A C16A 134.3(11) . . . . ?
N4 Co1 N6A C16A -46.0(11) . . . . ?
N5 Co1 N6A C16A -127.3(11) . . . . ?
N2 Co1 N6A C16A 52.9(11) . . . . ?
C3B Co1 N6A C16A 162(4) . . . . ?
C3A Co1 N6A C16A 23(5) . . . . ?
N6B Co1 N6A C16A -80(9) . . . . ?
N3 Co1 N6A C12A -51.0(9) . . . . ?
N4 Co1 N6A C12A 128.7(9) . . . . ?
N5 Co1 N6A C12A 47.4(10) . . . . ?
N2 Co1 N6A C12A -132.4(9) . . . . ?
C3B Co1 N6A C12A -23(5) . . . . ?
C3A Co1 N6A C12A -162(4) . . . . ?
N6B Co1 N6A C12A 95(9) . . . . ?
C13A C14A N7A C17A 70.4(13) . . . . ?
C15A C14A N7A C17A -113.6(11) . . . . ?
C14A N7A C17A C18A -169.3(8) . . . . ?
N7A C17A C18A C23A -170.2(9) . . . . ?
N7A C17A C18A C19A 12.7(13) . . . . ?
C19A C18A C23A C22A 0.5(16) . . . . ?
C17A C18A C23A C22A -176.5(10) . . . . ?
C18A C23A C22A C21A 2(2) . . . . ?
C18A C23A C22A C28A -177.6(10) . . . . ?
C23A C22A C21A C20A -4(3) . . . . ?
C28A C22A C21A C20A 175.2(17) . . . . ?
C22A C21A C20A C19A 3(3) . . . . ?
C22A C21A C20A C24A 176.8(18) . . . . ?
C23A C18A C19A O5A 178.3(9) . . . . ?
C17A C18A C19A O5A -4.7(12) . . . . ?
C23A C18A C19A C20A -1.0(14) . . . . ?
C17A C18A C19A C20A 176.0(9) . . . . ?
C21A C20A C19A O5A 179.9(14) . . . . ?
C24A C20A C19A O5A 6.5(14) . . . . ?
C21A C20A C19A C18A -0.8(18) . . . . ?
C24A C20A C19A C18A -174.2(9) . . . . ?
C21A C22A C28A C30A 119(2) . . . . ?
C23A C22A C28A C30A -61.5(15) . . . . ?
C21A C22A C28A C31A -7(2) . . . . ?
C23A C22A C28A C31A 172.4(12) . . . . ?
C21A C22A C28A C29A -119.6(19) . . . . ?
C23A C22A C28A C29A 59.6(15) . . . . ?
C21A C20A C24A C26A 117.4(17) . . . . ?
C19A C20A C24A C26A -69.7(14) . . . . ?
C21A C20A C24A C25A -110.9(17) . . . . ?
C19A C20A C24A C25A 61.9(14) . . . . ?
C21A C20A C24A C27A 2.8(19) . . . . ?
C19A C20A C24A C27A 175.7(11) . . . . ?
N6B C12B C13B C14B 0.0 . . . . ?
C12B C13B C14B N7B -174.4(18) . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
N7B C14B C15B C16B 174(2) . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C14B C15B C16B N6B 0.0 . . . . ?
C15B C16B N6B C12B 0.0 . . . . ?
C15B C16B N6B Co1 -160.8(17) . . . . ?
C13B C12B N6B C16B 0.0 . . . . ?
C13B C12B N6B Co1 160.6(17) . . . . ?
N3 Co1 N6B C16B 111.0(10) . . . . ?
N4 Co1 N6B C16B -69.3(10) . . . . ?
N5 Co1 N6B C16B -150.6(10) . . . . ?
N2 Co1 N6B C16B 29.4(10) . . . . ?
N6A Co1 N6B C16B 77(9) . . . . ?
C3B Co1 N6B C16B 178(6) . . . . ?
C3A Co1 N6B C16B -45(6) . . . . ?
N3 Co1 N6B C12B -49.9(13) . . . . ?
N4 Co1 N6B C12B 129.8(13) . . . . ?
N5 Co1 N6B C12B 48.4(13) . . . . ?
N2 Co1 N6B C12B -131.5(13) . . . . ?
N6A Co1 N6B C12B -84(9) . . . . ?
C3B Co1 N6B C12B 17(8) . . . . ?
C3A Co1 N6B C12B 154(5) . . . . ?
C13B C14B N7B C17B -65(2) . . . . ?
C15B C14B N7B C17B 120.9(19) . . . . ?
C14B N7B C17B C18B 174.6(17) . . . . ?
N7B C17B C18B C19B -11(4) . . . . ?
N7B C17B C18B C23B 175.9(19) . . . . ?
C23B C18B C19B C20B -7(4) . . . . ?
C17B C18B C19B C20B -180(2) . . . . ?
C23B C18B C19B O5B -176.4(19) . . . . ?
C17B C18B C19B O5B 11(4) . . . . ?
C18B C19B C20B C21B 5(5) . . . . ?
O5B C19B C20B C21B 173(3) . . . . ?
C18B C19B C20B C24B -178(3) . . . . ?
O5B C19B C20B C24B -10(4) . . . . ?
C19B C20B C21B C22B 3(6) . . . . ?
C24B C20B C21B C22B -175(3) . . . . ?
C20B C21B C22B C23B -8(6) . . . . ?
C20B C21B C22B C28B -175(3) . . . . ?
C21B C22B C23B C18B 6(4) . . . . ?
C28B C22B C23B C18B 172(2) . . . . ?
C19B C18B C23B C22B 2(4) . . . . ?
C17B C18B C23B C22B 176(2) . . . . ?
C19B C20B C24B C25B 66(4) . . . . ?
C21B C20B C24B C25B -117(3) . . . . ?
C19B C20B C24B C26B -49(3) . . . . ?
C21B C20B C24B C26B 129(3) . . . . ?
C19B C20B C24B C27B -165(3) . . . . ?
C21B C20B C24B C27B 12(4) . . . . ?
C23B C22B C28B C31B -167(3) . . . . ?
C21B C22B C28B C31B -1(5) . . . . ?
C23B C22B C28B C29B 55(4) . . . . ?
C21B C22B C28B C29B -138(4) . . . . ?
C23B C22B C28B C30B -48(2) . . . . ?
C21B C22B C28B C30B 118(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1476091'
_audit_update_record             
;
2016-04-23 deposited with the CCDC.
2016-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C24 H30 Co N7 O6'
_chemical_formula_sum            'C24 H30 Co N7 O6'
_exptl_crystal_recrystallization_method evaporation
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            orange

_diffrn_ambient_temperature      173(2)
_diffrn_ambient_pressure         101.3
_chemical_formula_weight         571.48

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_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                   17.2110(5)
_cell_length_b                   7.5620(2)
_cell_length_c                   21.4770(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.5550(10)
_cell_angle_gamma                90.00
_cell_volume                     2665.04(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    24072
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.45
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6807
_exptl_absorpt_correction_T_max  0.9337
_exptl_absorpt_process_details   abscore,T.Higashi,RIGAKU

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode x-ray'
_diffrn_source_type              rigaku
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'RIGAKU R-AXIS RAPID'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24072
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.45
_reflns_number_total             6055
_reflns_number_gt                5302
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       RAPID-AUTO
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        RAPID-AUTO
_computing_structure_solution    SIR-2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(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)+(0.0513P)²+1.4451P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6055
_refine_ls_number_parameters     351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0987
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.06508(17) 0.0567(5) -0.22213(12) 0.0689(9) Uani 1 1 d . . .
C2 C 0.14059(16) -0.0465(4) -0.21007(11) 0.0514(6) Uani 1 1 d . . .
H2A H 0.1389 -0.1130 -0.2502 0.062 Uiso 1 1 calc R . .
H2B H 0.1433 -0.1337 -0.1751 0.062 Uiso 1 1 calc R . .
C3 C 0.21656(13) 0.0654(3) -0.19046(9) 0.0346(4) Uani 1 1 d . . .
H3A H 0.2067 0.1697 -0.2197 0.041 Uiso 1 1 calc R . .
H3B H 0.2608 -0.0039 -0.1995 0.041 Uiso 1 1 calc R . .
C4 C 0.10794(11) 0.1967(3) -0.08215(9) 0.0307(4) Uani 1 1 d . . .
C5 C 0.03197(13) 0.1633(4) -0.06435(12) 0.0471(6) Uani 1 1 d . . .
H5A H 0.0327 0.0421 -0.0480 0.071 Uiso 1 1 calc R . .
H5B H -0.0155 0.1788 -0.1030 0.071 Uiso 1 1 calc R . .
H5C H 0.0287 0.2469 -0.0304 0.071 Uiso 1 1 calc R . .
C6 C 0.12430(12) 0.3625(3) -0.11185(10) 0.0330(4) Uani 1 1 d . . .
C7 C 0.06542(15) 0.5128(3) -0.13058(14) 0.0555(7) Uani 1 1 d . . .
H7A H 0.0951 0.6250 -0.1205 0.083 Uiso 1 1 calc R . .
H7B H 0.0259 0.5050 -0.1060 0.083 Uiso 1 1 calc R . .
H7C H 0.0367 0.5071 -0.1775 0.083 Uiso 1 1 calc R . .
C8 C 0.39104(12) -0.0559(3) -0.08536(10) 0.0328(4) Uani 1 1 d . . .
C9 C 0.44756(15) -0.2116(3) -0.06979(14) 0.0524(6) Uani 1 1 d . . .
H9A H 0.4595 -0.2419 -0.0235 0.079 Uiso 1 1 calc R . .
H9B H 0.4984 -0.1819 -0.0791 0.079 Uiso 1 1 calc R . .
H9C H 0.4218 -0.3128 -0.0966 0.079 Uiso 1 1 calc R . .
C10 C 0.40894(12) 0.1109(3) -0.11249(10) 0.0343(4) Uani 1 1 d . . .
C11 C 0.48485(15) 0.1430(4) -0.13135(14) 0.0548(7) Uani 1 1 d . . .
H11A H 0.4847 0.2646 -0.1471 0.082 Uiso 1 1 calc R . .
H11B H 0.4868 0.0603 -0.1660 0.082 Uiso 1 1 calc R . .
H11C H 0.5327 0.1250 -0.0932 0.082 Uiso 1 1 calc R . .
C16 C 0.33242(11) 0.4130(2) 0.00778(8) 0.0249(4) Uani 1 1 d . . .
H16 H 0.3300 0.4891 -0.0280 0.030 Uiso 1 1 calc R . .
C15 C 0.36253(12) 0.4781(3) 0.07089(9) 0.0303(4) Uani 1 1 d . . .
H15 H 0.3807 0.5972 0.0778 0.036 Uiso 1 1 calc R . .
C14 C 0.36622(12) 0.3712(2) 0.12375(9) 0.0282(4) Uani 1 1 d . . .
H14 H 0.3863 0.4150 0.1671 0.034 Uiso 1 1 calc R . .
C13 C 0.33955(10) 0.1971(2) 0.11161(8) 0.0231(3) Uani 1 1 d . . .
C12 C 0.31083(10) 0.1400(2) 0.04720(8) 0.0226(3) Uani 1 1 d . . .
H12 H 0.2933 0.0208 0.0391 0.027 Uiso 1 1 calc R . .
C17 C 0.33586(11) 0.1116(3) 0.21623(8) 0.0253(4) Uani 1 1 d . . .
C18 C 0.34326(10) -0.0205(2) 0.26687(8) 0.0243(3) Uani 1 1 d . . .
C23 C 0.33596(11) 0.0320(3) 0.32804(8) 0.0265(4) Uani 1 1 d . . .
H23 H 0.3239 0.1517 0.3350 0.032 Uiso 1 1 calc R . .
C22 C 0.34621(11) -0.0897(3) 0.37774(8) 0.0278(4) Uani 1 1 d . . .
C21 C 0.36292(12) -0.2665(3) 0.36721(9) 0.0310(4) Uani 1 1 d . . .
H21 H 0.3696 -0.3505 0.4013 0.037 Uiso 1 1 calc R . .
C20 C 0.36978(12) -0.3198(3) 0.30765(9) 0.0313(4) Uani 1 1 d . . .
H20 H 0.3814 -0.4399 0.3011 0.038 Uiso 1 1 calc R . .
C19 C 0.35974(11) -0.1986(3) 0.25701(8) 0.0262(4) Uani 1 1 d . . .
C24 C 0.32835(15) 0.1260(3) 0.45322(10) 0.0399(5) Uani 1 1 d . . .
H24A H 0.3262 0.1354 0.4982 0.060 Uiso 1 1 calc R . .
H24B H 0.2767 0.1671 0.4230 0.060 Uiso 1 1 calc R . .
H24C H 0.3731 0.1990 0.4481 0.060 Uiso 1 1 calc R . .
N1 N 0.00503(16) 0.1355(5) -0.23160(12) 0.0840(10) Uani 1 1 d . . .
N2 N 0.16524(9) 0.0803(2) -0.07576(7) 0.0254(3) Uani 1 1 d . . .
N3 N 0.19422(10) 0.3597(2) -0.12274(7) 0.0287(3) Uani 1 1 d . . .
N4 N 0.32000(9) -0.0549(2) -0.07583(7) 0.0263(3) Uani 1 1 d . . .
N5 N 0.35115(10) 0.2285(2) -0.12037(7) 0.0285(3) Uani 1 1 d . . .
N6 N 0.30661(8) 0.24526(19) -0.00410(7) 0.0209(3) Uani 1 1 d . . .
N7 N 0.34205(9) 0.0679(2) 0.15982(7) 0.0252(3) Uani 1 1 d . . .
O1 O 0.15947(9) -0.08096(19) -0.05093(7) 0.0336(3) Uani 1 1 d . . .
O2 O 0.21607(10) 0.50085(19) -0.15305(7) 0.0409(4) Uani 1 1 d . . .
H2 H 0.2624 0.4830 -0.1572 0.061 Uiso 1 1 calc R . .
O3 O 0.29459(9) -0.19828(17) -0.04954(7) 0.0340(3) Uani 1 1 d . . .
H3 H 0.2479 -0.1791 -0.0463 0.051 Uiso 1 1 calc R . .
O4 O 0.35669(9) 0.3896(2) -0.14373(7) 0.0390(3) Uani 1 1 d . . .
O5 O 0.36683(9) -0.25717(19) 0.19905(6) 0.0361(3) Uani 1 1 d . . .
H5 H 0.3594 -0.1725 0.1726 0.054 Uiso 1 1 calc R . .
O6 O 0.34149(9) -0.0533(2) 0.43924(6) 0.0370(3) Uani 1 1 d . . .
Co1 Co 0.258520(14) 0.15417(3) -0.097907(10) 0.02067(8) Uani 1 1 d . . .
H17 H 0.3276(13) 0.231(3) 0.2273(10) 0.029(5) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.156(4) . ?
C1 C2 1.470(4) . ?
C2 C3 1.507(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 Co1 2.0143(18) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N2 1.298(3) . ?
C4 C6 1.471(3) . ?
C4 C5 1.490(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N3 1.294(3) . ?
C6 C7 1.495(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N4 1.299(2) . ?
C8 C10 1.461(3) . ?
C8 C9 1.499(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N5 1.307(3) . ?
C10 C11 1.500(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C16 N6 1.343(2) . ?
C16 C15 1.387(2) . ?
C16 H16 0.9500 . ?
C15 C14 1.380(3) . ?
C15 H15 0.9500 . ?
C14 C13 1.392(3) . ?
C14 H14 0.9500 . ?
C13 C12 1.390(2) . ?
C13 N7 1.415(2) . ?
C12 N6 1.343(2) . ?
C12 H12 0.9500 . ?
C17 N7 1.291(2) . ?
C17 C18 1.454(3) . ?
C17 H17 0.95(2) . ?
C18 C19 1.405(3) . ?
C18 C23 1.414(2) . ?
C23 C22 1.380(3) . ?
C23 H23 0.9500 . ?
C22 O6 1.376(2) . ?
C22 C21 1.400(3) . ?
C21 C20 1.379(3) . ?
C21 H21 0.9500 . ?
C20 C19 1.393(3) . ?
C20 H20 0.9500 . ?
C19 O5 1.361(2) . ?
C24 O6 1.421(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N2 O1 1.346(2) . ?
N2 Co1 1.8913(15) . ?
N3 O2 1.361(2) . ?
N3 Co1 1.8887(16) . ?
N4 O3 1.355(2) . ?
N4 Co1 1.8816(16) . ?
N5 O4 1.332(2) . ?
N5 Co1 1.8853(15) . ?
N6 Co1 2.0525(14) . ?
O2 H2 0.8400 . ?
O3 H3 0.8400 . ?
O5 H5 0.8400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 178.9(4) . . ?
C1 C2 C3 113.4(2) . . ?
C1 C2 H2A 108.9 . . ?
C3 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
C3 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C2 C3 Co1 119.05(14) . . ?
C2 C3 H3A 107.6 . . ?
Co1 C3 H3A 107.6 . . ?
C2 C3 H3B 107.6 . . ?
Co1 C3 H3B 107.6 . . ?
H3A C3 H3B 107.0 . . ?
N2 C4 C6 112.65(17) . . ?
N2 C4 C5 123.7(2) . . ?
C6 C4 C5 123.59(19) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C4 111.99(17) . . ?
N3 C6 C7 123.8(2) . . ?
C4 C6 C7 124.2(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 C10 112.27(18) . . ?
N4 C8 C9 123.2(2) . . ?
C10 C8 C9 124.49(19) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N5 C10 C8 113.31(17) . . ?
N5 C10 C11 123.1(2) . . ?
C8 C10 C11 123.6(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N6 C16 C15 121.70(17) . . ?
N6 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C14 C15 C16 120.46(17) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C14 C13 117.99(16) . . ?
C15 C14 H14 121.0 . . ?
C13 C14 H14 121.0 . . ?
C12 C13 C14 118.57(16) . . ?
C12 C13 N7 115.90(16) . . ?
C14 C13 N7 125.47(16) . . ?
N6 C12 C13 123.17(16) . . ?
N6 C12 H12 118.4 . . ?
C13 C12 H12 118.4 . . ?
N7 C17 C18 120.86(17) . . ?
N7 C17 H17 122.4(13) . . ?
C18 C17 H17 116.7(13) . . ?
C19 C18 C23 119.20(16) . . ?
C19 C18 C17 121.46(16) . . ?
C23 C18 C17 119.32(17) . . ?
C22 C23 C18 120.31(17) . . ?
C22 C23 H23 119.8 . . ?
C18 C23 H23 119.8 . . ?
O6 C22 C23 125.34(18) . . ?
O6 C22 C21 114.88(17) . . ?
C23 C22 C21 119.78(16) . . ?
C20 C21 C22 120.50(18) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C20 C19 120.47(18) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
O5 C19 C20 118.43(17) . . ?
O5 C19 C18 121.85(16) . . ?
C20 C19 C18 119.73(16) . . ?
O6 C24 H24A 109.5 . . ?
O6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C4 N2 O1 120.79(16) . . ?
C4 N2 Co1 116.63(13) . . ?
O1 N2 Co1 122.46(12) . . ?
C6 N3 O2 118.67(17) . . ?
C6 N3 Co1 117.41(14) . . ?
O2 N3 Co1 123.89(13) . . ?
C8 N4 O3 119.87(16) . . ?
C8 N4 Co1 116.75(14) . . ?
O3 N4 Co1 123.36(12) . . ?
C10 N5 O4 122.23(16) . . ?
C10 N5 Co1 115.68(14) . . ?
O4 N5 Co1 122.08(13) . . ?
C16 N6 C12 118.10(15) . . ?
C16 N6 Co1 121.05(11) . . ?
C12 N6 Co1 120.82(11) . . ?
C17 N7 C13 121.15(16) . . ?
N3 O2 H2 109.5 . . ?
N4 O3 H3 109.5 . . ?
C19 O5 H5 109.5 . . ?
C22 O6 C24 116.94(16) . . ?
N4 Co1 N5 81.96(7) . . ?
N4 Co1 N3 177.90(7) . . ?
N5 Co1 N3 98.69(7) . . ?
N4 Co1 N2 98.27(7) . . ?
N5 Co1 N2 179.70(7) . . ?
N3 Co1 N2 81.06(7) . . ?
N4 Co1 C3 88.60(8) . . ?
N5 Co1 C3 85.75(8) . . ?
N3 Co1 C3 89.45(8) . . ?
N2 Co1 C3 94.06(7) . . ?
N4 Co1 N6 90.28(6) . . ?
N5 Co1 N6 91.68(6) . . ?
N3 Co1 N6 91.69(6) . . ?
N2 Co1 N6 88.50(6) . . ?
C3 Co1 N6 177.33(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
N1 C1 C2 C3 -166(100) . . . . ?
C1 C2 C3 Co1 78.4(2) . . . . ?
N2 C4 C6 N3 -2.8(2) . . . . ?
C5 C4 C6 N3 179.99(18) . . . . ?
N2 C4 C6 C7 174.17(19) . . . . ?
C5 C4 C6 C7 -3.1(3) . . . . ?
N4 C8 C10 N5 1.4(3) . . . . ?
C9 C8 C10 N5 -178.4(2) . . . . ?
N4 C8 C10 C11 -176.9(2) . . . . ?
C9 C8 C10 C11 3.3(3) . . . . ?
N6 C16 C15 C14 -0.5(3) . . . . ?
C16 C15 C14 C13 0.5(3) . . . . ?
C15 C14 C13 C12 0.1(3) . . . . ?
C15 C14 C13 N7 177.32(17) . . . . ?
C14 C13 C12 N6 -0.8(3) . . . . ?
N7 C13 C12 N6 -178.29(15) . . . . ?
N7 C17 C18 C19 1.9(3) . . . . ?
N7 C17 C18 C23 -179.86(17) . . . . ?
C19 C18 C23 C22 1.0(3) . . . . ?
C17 C18 C23 C22 -177.24(16) . . . . ?
C18 C23 C22 O6 179.19(17) . . . . ?
C18 C23 C22 C21 -0.8(3) . . . . ?
O6 C22 C21 C20 -179.53(18) . . . . ?
C23 C22 C21 C20 0.5(3) . . . . ?
C22 C21 C20 C19 -0.4(3) . . . . ?
C21 C20 C19 O5 -179.83(18) . . . . ?
C21 C20 C19 C18 0.6(3) . . . . ?
C23 C18 C19 O5 179.51(17) . . . . ?
C17 C18 C19 O5 -2.3(3) . . . . ?
C23 C18 C19 C20 -0.9(3) . . . . ?
C17 C18 C19 C20 177.31(17) . . . . ?
C6 C4 N2 O1 -178.35(15) . . . . ?
C5 C4 N2 O1 -1.1(3) . . . . ?
C6 C4 N2 Co1 5.4(2) . . . . ?
C5 C4 N2 Co1 -177.40(15) . . . . ?
C4 C6 N3 O2 176.85(15) . . . . ?
C7 C6 N3 O2 -0.1(3) . . . . ?
C4 C6 N3 Co1 -1.0(2) . . . . ?
C7 C6 N3 Co1 -178.01(17) . . . . ?
C10 C8 N4 O3 -178.59(15) . . . . ?
C9 C8 N4 O3 1.2(3) . . . . ?
C10 C8 N4 Co1 -0.3(2) . . . . ?
C9 C8 N4 Co1 179.51(17) . . . . ?
C8 C10 N5 O4 179.12(16) . . . . ?
C11 C10 N5 O4 -2.6(3) . . . . ?
C8 C10 N5 Co1 -1.9(2) . . . . ?
C11 C10 N5 Co1 176.42(17) . . . . ?
C15 C16 N6 C12 -0.2(3) . . . . ?
C15 C16 N6 Co1 177.81(14) . . . . ?
C13 C12 N6 C16 0.8(2) . . . . ?
C13 C12 N6 Co1 -177.15(13) . . . . ?
C18 C17 N7 C13 -176.36(15) . . . . ?
C12 C13 N7 C17 -152.42(17) . . . . ?
C14 C13 N7 C17 30.3(3) . . . . ?
C23 C22 O6 C24 -2.8(3) . . . . ?
C21 C22 O6 C24 177.20(18) . . . . ?
C8 N4 Co1 N5 -0.55(14) . . . . ?
O3 N4 Co1 N5 177.68(14) . . . . ?
C8 N4 Co1 N3 107.8(19) . . . . ?
O3 N4 Co1 N3 -74(2) . . . . ?
C8 N4 Co1 N2 179.26(14) . . . . ?
O3 N4 Co1 N2 -2.51(14) . . . . ?
C8 N4 Co1 C3 85.36(15) . . . . ?
O3 N4 Co1 C3 -96.41(14) . . . . ?
C8 N4 Co1 N6 -92.21(14) . . . . ?
O3 N4 Co1 N6 86.02(13) . . . . ?
C10 N5 Co1 N4 1.39(14) . . . . ?
O4 N5 Co1 N4 -179.61(14) . . . . ?
C10 N5 Co1 N3 -176.59(14) . . . . ?
O4 N5 Co1 N3 2.40(14) . . . . ?
C10 N5 Co1 N2 -141(20) . . . . ?
O4 N5 Co1 N2 38(15) . . . . ?
C10 N5 Co1 C3 -87.80(15) . . . . ?
O4 N5 Co1 C3 91.20(14) . . . . ?
C10 N5 Co1 N6 91.44(14) . . . . ?
O4 N5 Co1 N6 -89.57(13) . . . . ?
C6 N3 Co1 N4 75(2) . . . . ?
O2 N3 Co1 N4 -103.0(19) . . . . ?
C6 N3 Co1 N5 -177.13(14) . . . . ?
O2 N3 Co1 N5 5.10(15) . . . . ?
C6 N3 Co1 N2 3.05(14) . . . . ?
O2 N3 Co1 N2 -174.72(14) . . . . ?
C6 N3 Co1 C3 97.25(15) . . . . ?
O2 N3 Co1 C3 -80.52(15) . . . . ?
C6 N3 Co1 N6 -85.17(14) . . . . ?
O2 N3 Co1 N6 97.06(14) . . . . ?
C4 N2 Co1 N4 177.28(13) . . . . ?
O1 N2 Co1 N4 1.07(13) . . . . ?
C4 N2 Co1 N5 -41(15) . . . . ?
O1 N2 Co1 N5 143(20) . . . . ?
C4 N2 Co1 N3 -4.74(13) . . . . ?
O1 N2 Co1 N3 179.05(13) . . . . ?
C4 N2 Co1 C3 -93.55(14) . . . . ?
O1 N2 Co1 C3 90.25(14) . . . . ?
C4 N2 Co1 N6 87.21(13) . . . . ?
O1 N2 Co1 N6 -89.00(13) . . . . ?
C2 C3 Co1 N4 89.03(19) . . . . ?
C2 C3 Co1 N5 171.1(2) . . . . ?
C2 C3 Co1 N3 -90.2(2) . . . . ?
C2 C3 Co1 N2 -9.2(2) . . . . ?
C2 C3 Co1 N6 154.4(15) . . . . ?
C16 N6 Co1 N4 135.84(13) . . . . ?
C12 N6 Co1 N4 -46.23(13) . . . . ?
C16 N6 Co1 N5 53.87(14) . . . . ?
C12 N6 Co1 N5 -128.20(13) . . . . ?
C16 N6 Co1 N3 -44.88(14) . . . . ?
C12 N6 Co1 N3 133.05(13) . . . . ?
C16 N6 Co1 N2 -125.89(14) . . . . ?
C12 N6 Co1 N2 52.04(13) . . . . ?
C16 N6 Co1 C3 70.5(16) . . . . ?
C12 N6 Co1 C3 -111.6(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1476092'
_audit_update_record             
;
2016-04-23 deposited with the CCDC.
2016-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C24 H30 Co N7 O6'
_chemical_formula_sum            'C24 H30 Co N7 O6'
_exptl_crystal_recrystallization_method evaporation
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            orange

_diffrn_ambient_temperature      173(2)
_diffrn_ambient_pressure         101.3
_chemical_formula_weight         571.48

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_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                   17.0830(6)
_cell_length_b                   7.6330(3)
_cell_length_c                   21.5270(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.7110(10)
_cell_angle_gamma                90.00
_cell_volume                     2658.65(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    25059
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      27.47
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4659
_exptl_absorpt_correction_T_max  0.9335
_exptl_absorpt_process_details   abscore,T.Higashi,RIGAKU

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode x-ray'
_diffrn_source_type              rigaku
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'RIGAKU R-AXIS RAPID'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25059
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.24
_diffrn_reflns_theta_max         27.47
_reflns_number_total             6059
_reflns_number_gt                4976
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       RAPID-AUTO
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        RAPID-AUTO
_computing_structure_solution    SIR-2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(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)+(0.0653P)²+1.2257P] 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         6059
_refine_ls_number_parameters     363
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1288
_refine_ls_wR_factor_gt          0.1228
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.110
_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
C4 C 0.89413(16) 0.2128(4) 0.57744(13) 0.0522(6) Uani 1 1 d . . .
C5 C 0.97109(19) 0.1837(5) 0.56017(17) 0.0721(9) Uani 1 1 d . . .
H5A H 0.9700 0.0660 0.5417 0.108 Uiso 1 1 calc R . .
H5B H 1.0193 0.1948 0.5997 0.108 Uiso 1 1 calc R . .
H5C H 0.9745 0.2710 0.5278 0.108 Uiso 1 1 calc R . .
C6 C 0.87679(17) 0.3760(4) 0.60676(14) 0.0552(7) Uani 1 1 d . . .
C7 C 0.9341(2) 0.5288(5) 0.6248(2) 0.0833(11) Uani 1 1 d . . .
H7A H 0.9022 0.6378 0.6150 0.125 Uiso 1 1 calc R . .
H7B H 0.9727 0.5249 0.5995 0.125 Uiso 1 1 calc R . .
H7C H 0.9652 0.5240 0.6718 0.125 Uiso 1 1 calc R . .
C8 C 0.61400(17) -0.0558(3) 0.58382(13) 0.0483(6) Uani 1 1 d . . .
C9 C 0.5581(2) -0.2119(4) 0.56817(18) 0.0666(8) Uani 1 1 d . . .
H9A H 0.5435 -0.2389 0.5213 0.100 Uiso 1 1 calc R . .
H9B H 0.5078 -0.1863 0.5790 0.100 Uiso 1 1 calc R . .
H9C H 0.5865 -0.3126 0.5939 0.100 Uiso 1 1 calc R . .
C10 C 0.59541(18) 0.1074(4) 0.61178(13) 0.0512(6) Uani 1 1 d . . .
C11 C 0.5204(2) 0.1336(5) 0.63230(19) 0.0745(9) Uani 1 1 d . . .
H11A H 0.5207 0.2526 0.6494 0.112 Uiso 1 1 calc R . .
H11B H 0.5208 0.0485 0.6665 0.112 Uiso 1 1 calc R . .
H11C H 0.4706 0.1167 0.5944 0.112 Uiso 1 1 calc R . .
C12 C 0.68563(13) 0.1447(3) 0.45020(10) 0.0330(4) Uani 1 1 d . . .
H12 H 0.7047 0.0273 0.4586 0.040 Uiso 1 1 calc R . .
C13 C 0.65393(13) 0.1993(3) 0.38569(10) 0.0343(4) Uani 1 1 d . . .
C14 C 0.62438(16) 0.3696(3) 0.37299(11) 0.0436(5) Uani 1 1 d . . .
H14 H 0.6018 0.4115 0.3293 0.052 Uiso 1 1 calc R . .
C15 C 0.62895(17) 0.4761(3) 0.42587(12) 0.0464(6) Uani 1 1 d . . .
H15 H 0.6089 0.5929 0.4188 0.056 Uiso 1 1 calc R . .
C16 C 0.66258(15) 0.4133(3) 0.48918(11) 0.0392(5) Uani 1 1 d . . .
H16 H 0.6657 0.4891 0.5249 0.047 Uiso 1 1 calc R . .
C17 C 0.66028(13) 0.1144(3) 0.28238(10) 0.0347(4) Uani 1 1 d . . .
H17 H 0.6697 0.2335 0.2742 0.042 Uiso 1 1 calc R . .
C18 C 0.65537(12) -0.0168(3) 0.23228(10) 0.0323(4) Uani 1 1 d . . .
C19 C 0.63773(13) -0.1925(3) 0.24108(10) 0.0352(5) Uani 1 1 d . . .
C20 C 0.63012(15) -0.3124(3) 0.19068(11) 0.0408(5) Uani 1 1 d . . .
H20 H 0.6180 -0.4317 0.1964 0.049 Uiso 1 1 calc R . .
C21 C 0.64007(15) -0.2587(3) 0.13254(11) 0.0415(5) Uani 1 1 d . . .
H21 H 0.6347 -0.3414 0.0985 0.050 Uiso 1 1 calc R . .
C22 C 0.65798(14) -0.0837(3) 0.12313(10) 0.0375(5) Uani 1 1 d . . .
C23 C 0.66575(13) 0.0361(3) 0.17264(10) 0.0356(5) Uani 1 1 d . . .
H23 H 0.6782 0.1550 0.1666 0.043 Uiso 1 1 calc R . .
C24 C 0.6819(2) 0.1314(4) 0.05097(13) 0.0540(7) Uani 1 1 d . . .
H24A H 0.6343 0.2040 0.0502 0.081 Uiso 1 1 calc R . .
H24B H 0.6916 0.1400 0.0086 0.081 Uiso 1 1 calc R . .
H24C H 0.7310 0.1726 0.0858 0.081 Uiso 1 1 calc R . .
N2 N 0.83813(13) 0.0949(3) 0.57142(10) 0.0438(5) Uani 1 1 d . A .
N3 N 0.80694(14) 0.3682(3) 0.61839(10) 0.0466(5) Uani 1 1 d . A .
N4 N 0.68464(13) -0.0492(2) 0.57371(9) 0.0412(4) Uani 1 1 d . A .
N5 N 0.65218(14) 0.2272(3) 0.61895(10) 0.0455(5) Uani 1 1 d . A .
N6 N 0.69089(11) 0.2492(2) 0.50171(8) 0.0318(4) Uani 1 1 d . A .
N7 N 0.65198(11) 0.0709(2) 0.33771(8) 0.0356(4) Uani 1 1 d . . .
O1 O 0.84476(12) -0.0648(2) 0.54639(9) 0.0532(5) Uani 1 1 d . . .
O2 O 0.78302(13) 0.5056(2) 0.64848(10) 0.0630(6) Uani 1 1 d . . .
O3 O 0.71071(12) -0.1882(2) 0.54638(9) 0.0489(4) Uani 1 1 d . . .
H3 H 0.7572 -0.1659 0.5427 0.073 Uiso 1 1 calc R . .
O4 O 0.64516(14) 0.3850(3) 0.64289(10) 0.0607(5) Uani 1 1 d . . .
H4 H 0.6867 0.4457 0.6443 0.091 Uiso 1 1 calc R . .
O5 O 0.62731(11) -0.2509(2) 0.29742(8) 0.0460(4) Uani 1 1 d . . .
H5 H 0.6335 -0.1672 0.3239 0.069 Uiso 1 1 calc R . .
O6 O 0.66577(12) -0.0468(2) 0.06306(8) 0.0494(4) Uani 1 1 d . . .
Co1 Co 0.74496(2) 0.16083(4) 0.595104(13) 0.03694(12) Uani 1 1 d . . .
N1B N 0.9939(4) 0.1177(9) 0.7202(3) 0.0711(18) Uiso 0.540(7) 1 d PD A 1
C1B C 0.9370(4) 0.0483(10) 0.7155(3) 0.0711(19) Uiso 0.540(7) 1 d PD A 1
C2B C 0.8586(3) -0.0523(8) 0.7059(3) 0.0596(17) Uiso 0.540(7) 1 d PD A 1
H2B1 H 0.8622 -0.1162 0.7468 0.072 Uiso 0.540(7) 1 calc PR A 1
H2B2 H 0.8516 -0.1395 0.6705 0.072 Uiso 0.540(7) 1 calc PR A 1
C3B C 0.7851(4) 0.0679(7) 0.6884(2) 0.0363(12) Uiso 0.540(7) 1 d P A 1
H3B1 H 0.7988 0.1693 0.7186 0.044 Uiso 0.540(7) 1 calc PR A 1
H3B2 H 0.7387 0.0047 0.6966 0.044 Uiso 0.540(7) 1 calc PR A 1
N1R N 0.9776(6) 0.161(2) 0.7295(8) 0.098(5) Uiso 0.292(8) 1 d PD A 2
C1R C 0.9092(6) 0.1151(18) 0.7079(6) 0.062(3) Uiso 0.292(8) 1 d PD A 2
C3R C 0.8159(5) 0.0834(10) 0.6894(4) 0.0246(18) Uiso 0.292(8) 1 d PD A 2
H3R H 0.8065 -0.0445 0.6943 0.030 Uiso 0.292(8) 1 calc PR A 2
C2R C 0.7992(12) 0.178(2) 0.7438(9) 0.113(6) Uiso 0.292(8) 1 d P A 2
H2R1 H 0.7403 0.1697 0.7388 0.170 Uiso 0.292(8) 1 calc PR A 2
H2R2 H 0.8145 0.3016 0.7428 0.170 Uiso 0.292(8) 1 calc PR A 2
H2R3 H 0.8317 0.1260 0.7857 0.170 Uiso 0.292(8) 1 calc PR A 2
N1S N 0.9361(16) 0.224(4) 0.7513(13) 0.140(10) Uiso 0.199(7) 1 d PD A 3
C1S C 0.8747(14) 0.153(3) 0.7258(11) 0.087(6) Uiso 0.199(7) 1 d PD A 3
C3S C 0.798(2) 0.057(7) 0.680(2) 0.18(2) Uiso 0.199(7) 1 d PD A 3
H3S H 0.7577 0.1003 0.7013 0.220 Uiso 0.199(7) 1 calc PR A 3
C2S C 0.7993(13) -0.116(3) 0.6995(10) 0.079(6) Uiso 0.199(7) 1 d P A 3
H2S1 H 0.7492 -0.1751 0.6722 0.118 Uiso 0.199(7) 1 calc PR A 3
H2S2 H 0.8016 -0.1203 0.7455 0.118 Uiso 0.199(7) 1 calc PR A 3
H2S3 H 0.8481 -0.1743 0.6946 0.118 Uiso 0.199(7) 1 calc PR A 3


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C4 N2 1.289(4) . ?
C4 C6 1.469(4) . ?
C4 C5 1.493(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N3 1.297(4) . ?
C6 C7 1.492(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N4 1.294(3) . ?
C8 C10 1.462(4) . ?
C8 C9 1.496(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N5 1.306(4) . ?
C10 C11 1.496(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N6 1.345(3) . ?
C12 C13 1.383(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(3) . ?
C13 N7 1.416(3) . ?
C14 C15 1.380(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(3) . ?
C15 H15 0.9500 . ?
C16 N6 1.339(3) . ?
C16 H16 0.9500 . ?
C17 N7 1.288(3) . ?
C17 C18 1.454(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.401(3) . ?
C18 C23 1.410(3) . ?
C19 O5 1.356(2) . ?
C19 C20 1.393(3) . ?
C20 C21 1.378(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.400(3) . ?
C21 H21 0.9500 . ?
C22 O6 1.371(3) . ?
C22 C23 1.378(3) . ?
C23 H23 0.9500 . ?
C24 O6 1.428(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N2 O1 1.352(3) . ?
N2 Co1 1.889(2) . ?
N3 O2 1.362(3) . ?
N3 Co1 1.881(2) . ?
N4 O3 1.356(2) . ?
N4 Co1 1.881(2) . ?
N5 O4 1.330(3) . ?
N5 Co1 1.885(2) . ?
N6 Co1 2.0394(17) . ?
O3 H3 0.8400 . ?
O4 H4 0.8400 . ?
O5 H5 0.8400 . ?
Co1 C3S 1.93(5) . ?
Co1 C3B 2.030(5) . ?
Co1 C3R 2.088(7) . ?
N1B C1B 1.083(6) . ?
C1B C2B 1.498(7) . ?
C2B C3B 1.502(8) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
N1R C1R 1.164(7) . ?
C1R C3R 1.533(7) . ?
C3R C2R 1.48(2) . ?
C3R H3R 1.0000 . ?
C2R H2R1 0.9800 . ?
C2R H2R2 0.9800 . ?
C2R H2R3 0.9800 . ?
N1S C1S 1.153(8) . ?
C1S C3S 1.547(8) . ?
C3S C2S 1.39(6) . ?
C3S H3S 1.0000 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 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
N2 C4 C6 112.9(2) . . ?
N2 C4 C5 123.7(3) . . ?
C6 C4 C5 123.2(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C4 111.6(2) . . ?
N3 C6 C7 123.6(3) . . ?
C4 C6 C7 124.7(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 C10 111.9(2) . . ?
N4 C8 C9 123.7(2) . . ?
C10 C8 C9 124.3(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N5 C10 C8 113.2(2) . . ?
N5 C10 C11 123.0(3) . . ?
C8 C10 C11 123.7(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N6 C12 C13 123.36(19) . . ?
N6 C12 H12 118.3 . . ?
C13 C12 H12 118.3 . . ?
C12 C13 C14 118.7(2) . . ?
C12 C13 N7 115.70(19) . . ?
C14 C13 N7 125.6(2) . . ?
C15 C14 C13 117.9(2) . . ?
C15 C14 H14 121.1 . . ?
C13 C14 H14 121.1 . . ?
C14 C15 C16 120.3(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
N6 C16 C15 122.1(2) . . ?
N6 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
N7 C17 C18 120.8(2) . . ?
N7 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C23 119.5(2) . . ?
C19 C18 C17 121.51(19) . . ?
C23 C18 C17 118.9(2) . . ?
O5 C19 C20 118.3(2) . . ?
O5 C19 C18 122.1(2) . . ?
C20 C19 C18 119.60(19) . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.8(2) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
O6 C22 C23 125.3(2) . . ?
O6 C22 C21 115.1(2) . . ?
C23 C22 C21 119.5(2) . . ?
C22 C23 C18 120.3(2) . . ?
C22 C23 H23 119.8 . . ?
C18 C23 H23 119.8 . . ?
O6 C24 H24A 109.5 . . ?
O6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C4 N2 O1 121.0(2) . . ?
C4 N2 Co1 116.71(19) . . ?
O1 N2 Co1 122.22(17) . . ?
C6 N3 O2 119.4(2) . . ?
C6 N3 Co1 117.48(19) . . ?
O2 N3 Co1 123.05(18) . . ?
C8 N4 O3 119.7(2) . . ?
C8 N4 Co1 117.34(17) . . ?
O3 N4 Co1 122.87(16) . . ?
C10 N5 O4 121.6(2) . . ?
C10 N5 Co1 115.90(17) . . ?
O4 N5 Co1 122.48(18) . . ?
C16 N6 C12 117.68(18) . . ?
C16 N6 Co1 121.88(14) . . ?
C12 N6 Co1 120.38(14) . . ?
C17 N7 C13 120.83(19) . . ?
N4 O3 H3 109.5 . . ?
N5 O4 H4 109.5 . . ?
C19 O5 H5 109.5 . . ?
C22 O6 C24 116.79(19) . . ?
N3 Co1 N4 178.59(9) . . ?
N3 Co1 N5 98.73(10) . . ?
N4 Co1 N5 81.57(9) . . ?
N3 Co1 N2 81.08(10) . . ?
N4 Co1 N2 98.62(9) . . ?
N5 Co1 N2 179.80(10) . . ?
N3 Co1 C3S 92.2(10) . . ?
N4 Co1 C3S 86.4(10) . . ?
N5 Co1 C3S 91.9(17) . . ?
N2 Co1 C3S 88.0(17) . . ?
N3 Co1 C3B 92.75(17) . . ?
N4 Co1 C3B 85.93(16) . . ?
N5 Co1 C3B 82.61(18) . . ?
N2 Co1 C3B 97.31(18) . . ?
C3S Co1 C3B 9.4(18) . . ?
N3 Co1 N6 91.30(8) . . ?
N4 Co1 N6 90.07(8) . . ?
N5 Co1 N6 91.44(8) . . ?
N2 Co1 N6 88.64(8) . . ?
C3S Co1 N6 174.7(17) . . ?
C3B Co1 N6 173.26(18) . . ?
N3 Co1 C3R 83.0(2) . . ?
N4 Co1 C3R 95.6(2) . . ?
N5 Co1 C3R 95.0(2) . . ?
N2 Co1 C3R 84.9(2) . . ?
C3S Co1 C3R 9.4(10) . . ?
C3B Co1 C3R 14.78(19) . . ?
N6 Co1 C3R 171.9(2) . . ?
N1B C1B C2B 177.1(8) . . ?
C1B C2B C3B 111.1(5) . . ?
C1B C2B H2B1 109.4 . . ?
C3B C2B H2B1 109.4 . . ?
C1B C2B H2B2 109.4 . . ?
C3B C2B H2B2 109.4 . . ?
H2B1 C2B H2B2 108.0 . . ?
C2B C3B Co1 116.9(4) . . ?
C2B C3B H3B1 108.1 . . ?
Co1 C3B H3B1 108.1 . . ?
C2B C3B H3B2 108.1 . . ?
Co1 C3B H3B2 108.1 . . ?
H3B1 C3B H3B2 107.3 . . ?
N1R C1R C3R 167.9(15) . . ?
C2R C3R C1R 99.6(10) . . ?
C2R C3R Co1 115.5(8) . . ?
C1R C3R Co1 116.0(6) . . ?
C2R C3R H3R 108.4 . . ?
C1R C3R H3R 108.4 . . ?
Co1 C3R H3R 108.4 . . ?
C3R C2R H2R1 109.5 . . ?
C3R C2R H2R2 109.5 . . ?
H2R1 C2R H2R2 109.5 . . ?
C3R C2R H2R3 109.5 . . ?
H2R1 C2R H2R3 109.5 . . ?
H2R2 C2R H2R3 109.5 . . ?
N1S C1S C3S 169(3) . . ?
C2S C3S C1S 109(3) . . ?
C2S C3S Co1 129(2) . . ?
C1S C3S Co1 117(3) . . ?
C2S C3S H3S 96.8 . . ?
C1S C3S H3S 96.8 . . ?
Co1 C3S H3S 96.8 . . ?
C3S C2S H2S1 109.5 . . ?
C3S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C3S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 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
N2 C4 C6 N3 -2.1(3) . . . . ?
C5 C4 C6 N3 -178.7(3) . . . . ?
N2 C4 C6 C7 174.5(3) . . . . ?
C5 C4 C6 C7 -2.2(4) . . . . ?
N4 C8 C10 N5 1.9(3) . . . . ?
C9 C8 C10 N5 -177.7(3) . . . . ?
N4 C8 C10 C11 -176.2(3) . . . . ?
C9 C8 C10 C11 4.2(4) . . . . ?
N6 C12 C13 C14 -1.3(3) . . . . ?
N6 C12 C13 N7 -179.08(19) . . . . ?
C12 C13 C14 C15 0.5(3) . . . . ?
N7 C13 C14 C15 178.0(2) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C14 C15 C16 N6 -0.7(4) . . . . ?
N7 C17 C18 C19 3.0(3) . . . . ?
N7 C17 C18 C23 -179.3(2) . . . . ?
C23 C18 C19 O5 179.9(2) . . . . ?
C17 C18 C19 O5 -2.5(3) . . . . ?
C23 C18 C19 C20 -0.4(3) . . . . ?
C17 C18 C19 C20 177.3(2) . . . . ?
O5 C19 C20 C21 179.9(2) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C19 C20 C21 C22 0.1(4) . . . . ?
C20 C21 C22 O6 -179.5(2) . . . . ?
C20 C21 C22 C23 0.0(4) . . . . ?
O6 C22 C23 C18 179.2(2) . . . . ?
C21 C22 C23 C18 -0.3(3) . . . . ?
C19 C18 C23 C22 0.5(3) . . . . ?
C17 C18 C23 C22 -177.3(2) . . . . ?
C6 C4 N2 O1 -178.8(2) . . . . ?
C5 C4 N2 O1 -2.2(4) . . . . ?
C6 C4 N2 Co1 4.2(3) . . . . ?
C5 C4 N2 Co1 -179.2(2) . . . . ?
C4 C6 N3 O2 176.9(2) . . . . ?
C7 C6 N3 O2 0.3(4) . . . . ?
C4 C6 N3 Co1 -0.9(3) . . . . ?
C7 C6 N3 Co1 -177.5(2) . . . . ?
C10 C8 N4 O3 -178.37(19) . . . . ?
C9 C8 N4 O3 1.2(4) . . . . ?
C10 C8 N4 Co1 -0.8(3) . . . . ?
C9 C8 N4 Co1 178.8(2) . . . . ?
C8 C10 N5 O4 179.1(2) . . . . ?
C11 C10 N5 O4 -2.8(4) . . . . ?
C8 C10 N5 Co1 -2.2(3) . . . . ?
C11 C10 N5 Co1 175.9(2) . . . . ?
C15 C16 N6 C12 -0.1(3) . . . . ?
C15 C16 N6 Co1 177.27(18) . . . . ?
C13 C12 N6 C16 1.1(3) . . . . ?
C13 C12 N6 Co1 -176.32(16) . . . . ?
C18 C17 N7 C13 -177.83(19) . . . . ?
C12 C13 N7 C17 -148.6(2) . . . . ?
C14 C13 N7 C17 33.8(3) . . . . ?
C23 C22 O6 C24 -1.1(3) . . . . ?
C21 C22 O6 C24 178.4(2) . . . . ?
C6 N3 Co1 N4 80(4) . . . . ?
O2 N3 Co1 N4 -98(4) . . . . ?
C6 N3 Co1 N5 -177.64(19) . . . . ?
O2 N3 Co1 N5 4.64(19) . . . . ?
C6 N3 Co1 N2 2.44(19) . . . . ?
O2 N3 Co1 N2 -175.28(19) . . . . ?
C6 N3 Co1 C3S 90.1(18) . . . . ?
O2 N3 Co1 C3S -87.7(18) . . . . ?
C6 N3 Co1 C3B 99.4(2) . . . . ?
O2 N3 Co1 C3B -78.3(2) . . . . ?
C6 N3 Co1 N6 -85.98(19) . . . . ?
O2 N3 Co1 N6 96.30(18) . . . . ?
C6 N3 Co1 C3R 88.3(3) . . . . ?
O2 N3 Co1 C3R -89.4(3) . . . . ?
C8 N4 Co1 N3 102(4) . . . . ?
O3 N4 Co1 N3 -80(4) . . . . ?
C8 N4 Co1 N5 -0.25(18) . . . . ?
O3 N4 Co1 N5 177.23(18) . . . . ?
C8 N4 Co1 N2 179.67(18) . . . . ?
O3 N4 Co1 N2 -2.85(18) . . . . ?
C8 N4 Co1 C3S 92.2(18) . . . . ?
O3 N4 Co1 C3S -90.3(18) . . . . ?
C8 N4 Co1 C3B 82.9(2) . . . . ?
O3 N4 Co1 C3B -99.6(2) . . . . ?
C8 N4 Co1 N6 -91.70(18) . . . . ?
O3 N4 Co1 N6 85.79(17) . . . . ?
C8 N4 Co1 C3R 94.0(3) . . . . ?
O3 N4 Co1 C3R -88.5(3) . . . . ?
C10 N5 Co1 N3 -177.21(18) . . . . ?
O4 N5 Co1 N3 1.50(19) . . . . ?
C10 N5 Co1 N4 1.40(18) . . . . ?
O4 N5 Co1 N4 -179.89(19) . . . . ?
C10 N5 Co1 N2 -154(100) . . . . ?
O4 N5 Co1 N2 24(30) . . . . ?
C10 N5 Co1 C3S -84.7(11) . . . . ?
O4 N5 Co1 C3S 94.0(11) . . . . ?
C10 N5 Co1 C3B -85.5(2) . . . . ?
O4 N5 Co1 C3B 93.2(2) . . . . ?
C10 N5 Co1 N6 91.26(19) . . . . ?
O4 N5 Co1 N6 -90.03(18) . . . . ?
C10 N5 Co1 C3R -93.6(3) . . . . ?
O4 N5 Co1 C3R 85.1(3) . . . . ?
C4 N2 Co1 N3 -3.72(18) . . . . ?
O1 N2 Co1 N3 179.33(18) . . . . ?
C4 N2 Co1 N4 177.67(18) . . . . ?
O1 N2 Co1 N4 0.72(18) . . . . ?
C4 N2 Co1 N5 -26(30) . . . . ?
O1 N2 Co1 N5 157(100) . . . . ?
C4 N2 Co1 C3S -96.3(11) . . . . ?
O1 N2 Co1 C3S 86.8(11) . . . . ?
C4 N2 Co1 C3B -95.4(2) . . . . ?
O1 N2 Co1 C3B 87.7(2) . . . . ?
C4 N2 Co1 N6 87.81(18) . . . . ?
O1 N2 Co1 N6 -89.14(17) . . . . ?
C4 N2 Co1 C3R -87.4(3) . . . . ?
O1 N2 Co1 C3R 95.7(3) . . . . ?
C16 N6 Co1 N3 -44.10(18) . . . . ?
C12 N6 Co1 N3 133.19(17) . . . . ?
C16 N6 Co1 N4 136.24(18) . . . . ?
C12 N6 Co1 N4 -46.47(17) . . . . ?
C16 N6 Co1 N5 54.67(18) . . . . ?
C12 N6 Co1 N5 -128.04(17) . . . . ?
C16 N6 Co1 N2 -125.14(18) . . . . ?
C12 N6 Co1 N2 52.15(17) . . . . ?
C16 N6 Co1 C3S -176(13) . . . . ?
C12 N6 Co1 C3S 2(13) . . . . ?
C16 N6 Co1 C3B 82.7(13) . . . . ?
C12 N6 Co1 C3B -100.0(13) . . . . ?
C16 N6 Co1 C3R -88.7(15) . . . . ?
C12 N6 Co1 C3R 88.6(15) . . . . ?
N1B C1B C2B C3B -114(18) . . . . ?
C1B C2B C3B Co1 76.0(6) . . . . ?
N3 Co1 C3B C2B -94.6(4) . . . . ?
N4 Co1 C3B C2B 84.9(4) . . . . ?
N5 Co1 C3B C2B 167.0(4) . . . . ?
N2 Co1 C3B C2B -13.2(4) . . . . ?
C3S Co1 C3B C2B -8(7) . . . . ?
N6 Co1 C3B C2B 138.7(11) . . . . ?
C3R Co1 C3B C2B -46.0(9) . . . . ?
N1R C1R C3R C2R -13(7) . . . . ?
N1R C1R C3R Co1 112(7) . . . . ?
N3 Co1 C3R C2R 68.0(9) . . . . ?
N4 Co1 C3R C2R -112.2(9) . . . . ?
N5 Co1 C3R C2R -30.2(9) . . . . ?
N2 Co1 C3R C2R 149.7(9) . . . . ?
C3S Co1 C3R C2R -101(12) . . . . ?
C3B Co1 C3R C2R -63.0(12) . . . . ?
N6 Co1 C3R C2R 113.1(16) . . . . ?
N3 Co1 C3R C1R -47.9(7) . . . . ?
N4 Co1 C3R C1R 131.9(7) . . . . ?
N5 Co1 C3R C1R -146.1(7) . . . . ?
N2 Co1 C3R C1R 33.7(7) . . . . ?
C3S Co1 C3R C1R 143(12) . . . . ?
C3B Co1 C3R C1R -179.0(15) . . . . ?
N6 Co1 C3R C1R -3(2) . . . . ?
N1S C1S C3S C2S 109(17) . . . . ?
N1S C1S C3S Co1 -50(20) . . . . ?
N3 Co1 C3S C2S -165(4) . . . . ?
N4 Co1 C3S C2S 15(4) . . . . ?
N5 Co1 C3S C2S 96(5) . . . . ?
N2 Co1 C3S C2S -84(5) . . . . ?
C3B Co1 C3S C2S 102(7) . . . . ?
N6 Co1 C3S C2S -33(17) . . . . ?
C3R Co1 C3S C2S -154(16) . . . . ?
N3 Co1 C3S C1S -11(4) . . . . ?
N4 Co1 C3S C1S 169(4) . . . . ?
N5 Co1 C3S C1S -109(4) . . . . ?
N2 Co1 C3S C1S 70(4) . . . . ?
C3B Co1 C3S C1S -104(9) . . . . ?
N6 Co1 C3S C1S 121(11) . . . . ?
C3R Co1 C3S C1S 0(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1476093'
_audit_update_record             
;
2016-04-23 deposited with the CCDC.
2016-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C23 H27 Cl Co N7 O5'
_chemical_formula_sum            'C23 H27 Cl Co N7 O5'
_exptl_crystal_recrystallization_method evaporation
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow

_diffrn_ambient_temperature      173(2)
_diffrn_ambient_pressure         101.3
_chemical_formula_weight         575.90

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_int_tables_number      4
_chemical_absolute_configuration ?

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

_cell_length_a                   7.9620(7)
_cell_length_b                   8.4070(6)
_cell_length_c                   18.8990(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.566(2)
_cell_angle_gamma                90.00
_cell_volume                     1261.02(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    12560
_cell_measurement_theta_min      3.22
_cell_measurement_theta_max      27.42
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             596
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5285
_exptl_absorpt_correction_T_max  0.9673
_exptl_absorpt_process_details   abscore,T.Higashi,RIGAKU

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode x-ray'
_diffrn_source_type              rigaku
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'RIGAKU R-AXIS RAPID2'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12560
_diffrn_reflns_av_R_equivalents  0.1063
_diffrn_reflns_av_sigmaI/netI    0.1274
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.22
_diffrn_reflns_theta_max         27.42
_reflns_number_total             5130
_reflns_number_gt                3139
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       RAPID-AUTO
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        RAPID-AUTO
_computing_structure_solution    SIR-04
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(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)+(0.0343P)²+3.4600P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_number_reflns         5130
_refine_ls_number_parameters     334
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0639
_refine_ls_wR_factor_ref         0.1644
_refine_ls_wR_factor_gt          0.1209
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.92568(12) 0.07708(14) 0.17359(5) 0.0234(2) Uani 1 1 d . . .
Cl1 Cl 0.2924(3) 0.0543(4) 0.57396(12) 0.0581(7) Uani 1 1 d . . .
O1 O 1.2315(7) -0.0037(6) 0.1162(3) 0.0291(13) Uani 1 1 d . . .
H1 H 1.2108 0.0884 0.1007 0.044 Uiso 1 1 calc R . .
O4 O 0.6141(6) 0.1584(6) 0.2306(3) 0.0314(13) Uani 1 1 d . . .
H4 H 0.6375 0.0690 0.2487 0.047 Uiso 1 1 calc R . .
O3 O 1.1157(6) 0.2636(6) 0.0807(3) 0.0297(13) Uani 1 1 d . . .
O2 O 0.7324(7) -0.1082(6) 0.2645(3) 0.0299(13) Uani 1 1 d . . .
N2 N 1.1119(8) -0.0484(7) 0.1566(3) 0.0258(14) Uani 1 1 d . . .
N3 N 0.8717(7) -0.0995(7) 0.2266(3) 0.0237(14) Uani 1 1 d . . .
N4 N 0.9751(7) 0.2524(7) 0.1183(3) 0.0234(14) Uani 1 1 d . . .
N5 N 0.7362(8) 0.2012(8) 0.1876(3) 0.0262(14) Uani 1 1 d . . .
N7 N 0.9758(9) 0.2549(8) 0.4483(3) 0.0317(15) Uani 1 1 d . . .
N6 N 1.0572(8) 0.1748(7) 0.2617(3) 0.0250(14) Uani 1 1 d . . .
C8 C 0.8644(9) 0.3670(9) 0.1117(4) 0.0242(16) Uani 1 1 d . . .
C19 C 0.5873(9) 0.1203(9) 0.5176(4) 0.032(2) Uani 1 1 d . . .
H19 H 0.5512 0.0488 0.4805 0.039 Uiso 1 1 calc R . .
C4 C 1.1194(10) -0.1902(9) 0.1866(4) 0.0287(18) Uani 1 1 d . . .
C10 C 0.7220(10) 0.3385(9) 0.1545(4) 0.0281(18) Uani 1 1 d . . .
C6 C 0.9763(10) -0.2184(9) 0.2289(4) 0.0271(17) Uani 1 1 d . . .
C7 C 0.9562(11) -0.3679(9) 0.2706(5) 0.036(2) Uani 1 1 d . . .
H7A H 0.8523 -0.3618 0.2950 0.055 Uiso 1 1 calc R . .
H7B H 1.0527 -0.3802 0.3057 0.055 Uiso 1 1 calc R . .
H7C H 0.9504 -0.4595 0.2384 0.055 Uiso 1 1 calc R . .
O5 O 0.9454(8) 0.3756(7) 0.5742(3) 0.0421(15) Uani 1 1 d . . .
H5 H 0.9947 0.3503 0.5381 0.063 Uiso 1 1 calc R . .
C18 C 0.7408(9) 0.1962(10) 0.5163(4) 0.0289(17) Uani 1 1 d . . .
C16 C 1.2240(9) 0.2074(9) 0.2643(4) 0.0284(18) Uani 1 1 d . . .
H16 H 1.2819 0.1938 0.2227 0.034 Uiso 1 1 calc R . .
C3 C 0.8007(10) -0.0195(9) 0.0871(4) 0.0290(18) Uani 1 1 d . . .
H3A H 0.7945 0.0605 0.0486 0.035 Uiso 1 1 calc R . .
H3B H 0.8670 -0.1106 0.0713 0.035 Uiso 1 1 calc R . .
C11 C 0.5764(11) 0.4476(10) 0.1609(5) 0.038(2) Uani 1 1 d . . .
H11A H 0.4984 0.4001 0.1925 0.057 Uiso 1 1 calc R . .
H11B H 0.5178 0.4647 0.1139 0.057 Uiso 1 1 calc R . .
H11C H 0.6172 0.5497 0.1805 0.057 Uiso 1 1 calc R . .
C2 C 0.6249(10) -0.0765(11) 0.0970(4) 0.0337(19) Uani 1 1 d . . .
H2A H 0.6273 -0.1436 0.1401 0.040 Uiso 1 1 calc R . .
H2B H 0.5523 0.0166 0.1045 0.040 Uiso 1 1 calc R . .
C1 C 0.5512(11) -0.1679(10) 0.0364(4) 0.0328(19) Uani 1 1 d . . .
C122 C 0.7953(10) 0.2993(9) 0.5728(4) 0.0298(17) Uani 1 1 d . . .
C20 C 0.4855(10) 0.1470(10) 0.5723(4) 0.0338(19) Uani 1 1 d . . .
C9 C 0.8794(11) 0.5123(9) 0.0659(4) 0.037(2) Uani 1 1 d . . .
H9A H 0.9843 0.5067 0.0421 0.055 Uiso 1 1 calc R . .
H9B H 0.8803 0.6080 0.0955 0.055 Uiso 1 1 calc R . .
H9C H 0.7833 0.5167 0.0301 0.055 Uiso 1 1 calc R . .
C5 C 1.2581(11) -0.3056(11) 0.1769(5) 0.043(2) Uani 1 1 d . . .
H5A H 1.3382 -0.2585 0.1461 0.064 Uiso 1 1 calc R . .
H5B H 1.2108 -0.4031 0.1550 0.064 Uiso 1 1 calc R . .
H5C H 1.3162 -0.3310 0.2232 0.064 Uiso 1 1 calc R . .
C14 C 1.2300(10) 0.2770(10) 0.3878(4) 0.035(2) Uani 1 1 d . . .
H14 H 1.2883 0.3137 0.4305 0.042 Uiso 1 1 calc R . .
C17 C 0.8410(10) 0.1722(9) 0.4562(4) 0.0300(17) Uani 1 1 d . . .
H17 H 0.8069 0.0938 0.4217 0.036 Uiso 1 1 calc R . .
C15 C 1.3134(10) 0.2603(10) 0.3264(4) 0.0332(19) Uani 1 1 d . . .
H15 H 1.4299 0.2846 0.3267 0.040 Uiso 1 1 calc R . .
C12 C 0.9794(9) 0.1931(9) 0.3211(4) 0.0284(17) Uani 1 1 d . . .
H12 H 0.8617 0.1735 0.3192 0.034 Uiso 1 1 calc R . .
C121 C 0.6933(11) 0.3253(10) 0.6279(4) 0.036(2) Uani 1 1 d . . .
H121 H 0.7302 0.3949 0.6657 0.043 Uiso 1 1 calc R . .
C120 C 0.5377(11) 0.2504(10) 0.6284(5) 0.039(2) Uani 1 1 d . . .
H120 H 0.4676 0.2688 0.6659 0.047 Uiso 1 1 calc R . .
C13 C 1.0606(10) 0.2392(10) 0.3856(4) 0.0321(18) Uani 1 1 d . . .
N1 N 0.4979(10) -0.2412(10) -0.0112(4) 0.050(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N3 1.861(6) . ?
Co1 N4 1.867(6) . ?
Co1 N2 1.868(6) . ?
Co1 N5 1.870(6) . ?
Co1 C3 2.016(8) . ?
Co1 N6 2.066(7) . ?
Cl1 C20 1.727(9) . ?
O1 N2 1.322(7) . ?
O1 H1 0.8400 . ?
O4 N5 1.364(7) . ?
O4 H4 0.8400 . ?
O3 N4 1.375(7) . ?
O2 N3 1.369(7) . ?
N2 C4 1.319(9) . ?
N3 C6 1.299(9) . ?
N4 C8 1.305(9) . ?
N5 C10 1.313(10) . ?
N7 C17 1.298(10) . ?
N7 C13 1.417(9) . ?
N6 C12 1.333(9) . ?
N6 C16 1.353(9) . ?
C8 C10 1.464(10) . ?
C8 C9 1.508(10) . ?
C19 C18 1.381(10) . ?
C19 C20 1.382(10) . ?
C19 H19 0.9500 . ?
C4 C6 1.462(10) . ?
C4 C5 1.492(11) . ?
C10 C11 1.491(10) . ?
C6 C7 1.500(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
O5 C122 1.355(9) . ?
O5 H5 0.8400 . ?
C18 C122 1.416(10) . ?
C18 C17 1.453(10) . ?
C16 C15 1.396(11) . ?
C16 H16 0.9500 . ?
C3 C2 1.505(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C2 C1 1.462(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C1 N1 1.143(10) . ?
C122 C121 1.389(10) . ?
C20 C120 1.406(12) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C14 C13 1.383(11) . ?
C14 C15 1.389(10) . ?
C14 H14 0.9500 . ?
C17 H17 0.9500 . ?
C15 H15 0.9500 . ?
C12 C13 1.388(11) . ?
C12 H12 0.9500 . ?
C121 C120 1.391(12) . ?
C121 H121 0.9500 . ?
C120 H120 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
N3 Co1 N4 178.3(3) . . ?
N3 Co1 N2 82.1(3) . . ?
N4 Co1 N2 98.3(2) . . ?
N3 Co1 N5 98.3(3) . . ?
N4 Co1 N5 81.2(3) . . ?
N2 Co1 N5 178.1(3) . . ?
N3 Co1 C3 89.7(3) . . ?
N4 Co1 C3 88.7(3) . . ?
N2 Co1 C3 88.9(3) . . ?
N5 Co1 C3 89.3(3) . . ?
N3 Co1 N6 90.4(2) . . ?
N4 Co1 N6 91.2(2) . . ?
N2 Co1 N6 90.3(3) . . ?
N5 Co1 N6 91.5(3) . . ?
C3 Co1 N6 179.1(3) . . ?
N2 O1 H1 109.5 . . ?
N5 O4 H4 109.5 . . ?
C4 N2 O1 119.7(6) . . ?
C4 N2 Co1 116.4(5) . . ?
O1 N2 Co1 123.9(5) . . ?
C6 N3 O2 119.1(6) . . ?
C6 N3 Co1 117.1(5) . . ?
O2 N3 Co1 123.8(5) . . ?
C8 N4 O3 118.1(6) . . ?
C8 N4 Co1 117.7(5) . . ?
O3 N4 Co1 124.0(5) . . ?
C10 N5 O4 118.5(6) . . ?
C10 N5 Co1 117.5(5) . . ?
O4 N5 Co1 123.9(5) . . ?
C17 N7 C13 120.0(7) . . ?
C12 N6 C16 117.8(7) . . ?
C12 N6 Co1 119.0(5) . . ?
C16 N6 Co1 122.9(5) . . ?
N4 C8 C10 111.9(7) . . ?
N4 C8 C9 124.7(7) . . ?
C10 C8 C9 123.4(7) . . ?
C18 C19 C20 120.7(7) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
N2 C4 C6 111.8(7) . . ?
N2 C4 C5 122.9(7) . . ?
C6 C4 C5 125.3(7) . . ?
N5 C10 C8 111.5(7) . . ?
N5 C10 C11 122.7(7) . . ?
C8 C10 C11 125.9(7) . . ?
N3 C6 C4 112.5(7) . . ?
N3 C6 C7 124.5(7) . . ?
C4 C6 C7 123.0(7) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C122 O5 H5 109.5 . . ?
C19 C18 C122 119.2(7) . . ?
C19 C18 C17 119.5(7) . . ?
C122 C18 C17 121.3(7) . . ?
N6 C16 C15 121.9(7) . . ?
N6 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C2 C3 Co1 115.6(5) . . ?
C2 C3 H3A 108.4 . . ?
Co1 C3 H3A 108.4 . . ?
C2 C3 H3B 108.4 . . ?
Co1 C3 H3B 108.4 . . ?
H3A C3 H3B 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 C2 C3 112.9(7) . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N1 C1 C2 178.1(10) . . ?
O5 C122 C121 118.6(7) . . ?
O5 C122 C18 121.4(7) . . ?
C121 C122 C18 120.0(7) . . ?
C19 C20 C120 120.6(8) . . ?
C19 C20 Cl1 121.0(6) . . ?
C120 C20 Cl1 118.4(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C13 C14 C15 118.7(7) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
N7 C17 C18 121.7(7) . . ?
N7 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C14 C15 C16 119.3(7) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
N6 C12 C13 123.8(7) . . ?
N6 C12 H12 118.1 . . ?
C13 C12 H12 118.1 . . ?
C122 C121 C120 120.5(8) . . ?
C122 C121 H121 119.8 . . ?
C120 C121 H121 119.8 . . ?
C121 C120 C20 119.0(7) . . ?
C121 C120 H120 120.5 . . ?
C20 C120 H120 120.5 . . ?
C14 C13 C12 118.4(7) . . ?
C14 C13 N7 118.8(7) . . ?
C12 C13 N7 122.8(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
N3 Co1 N2 C4 0.1(6) . . . . ?
N4 Co1 N2 C4 -178.2(6) . . . . ?
N5 Co1 N2 C4 -104(9) . . . . ?
C3 Co1 N2 C4 -89.7(6) . . . . ?
N6 Co1 N2 C4 90.5(6) . . . . ?
N3 Co1 N2 O1 179.1(6) . . . . ?
N4 Co1 N2 O1 0.7(6) . . . . ?
N5 Co1 N2 O1 75(10) . . . . ?
C3 Co1 N2 O1 89.2(6) . . . . ?
N6 Co1 N2 O1 -90.5(6) . . . . ?
N4 Co1 N3 C6 104(10) . . . . ?
N2 Co1 N3 C6 0.6(6) . . . . ?
N5 Co1 N3 C6 178.8(6) . . . . ?
C3 Co1 N3 C6 89.5(6) . . . . ?
N6 Co1 N3 C6 -89.6(6) . . . . ?
N4 Co1 N3 O2 -78(10) . . . . ?
N2 Co1 N3 O2 178.5(6) . . . . ?
N5 Co1 N3 O2 -3.3(6) . . . . ?
C3 Co1 N3 O2 -92.5(6) . . . . ?
N6 Co1 N3 O2 88.3(5) . . . . ?
N3 Co1 N4 C8 72(10) . . . . ?
N2 Co1 N4 C8 175.1(6) . . . . ?
N5 Co1 N4 C8 -3.1(6) . . . . ?
C3 Co1 N4 C8 86.4(6) . . . . ?
N6 Co1 N4 C8 -94.4(6) . . . . ?
N3 Co1 N4 O3 -104(10) . . . . ?
N2 Co1 N4 O3 -0.7(6) . . . . ?
N5 Co1 N4 O3 -178.9(6) . . . . ?
C3 Co1 N4 O3 -89.4(6) . . . . ?
N6 Co1 N4 O3 89.7(5) . . . . ?
N3 Co1 N5 C10 -176.7(6) . . . . ?
N4 Co1 N5 C10 1.7(6) . . . . ?
N2 Co1 N5 C10 -72(10) . . . . ?
C3 Co1 N5 C10 -87.1(6) . . . . ?
N6 Co1 N5 C10 92.7(6) . . . . ?
N3 Co1 N5 O4 4.1(6) . . . . ?
N4 Co1 N5 O4 -177.5(6) . . . . ?
N2 Co1 N5 O4 108(9) . . . . ?
C3 Co1 N5 O4 93.7(6) . . . . ?
N6 Co1 N5 O4 -86.5(6) . . . . ?
N3 Co1 N6 C12 -54.5(6) . . . . ?
N4 Co1 N6 C12 125.1(6) . . . . ?
N2 Co1 N6 C12 -136.6(6) . . . . ?
N5 Co1 N6 C12 43.8(6) . . . . ?
C3 Co1 N6 C12 -152(21) . . . . ?
N3 Co1 N6 C16 118.9(6) . . . . ?
N4 Co1 N6 C16 -61.5(6) . . . . ?
N2 Co1 N6 C16 36.8(6) . . . . ?
N5 Co1 N6 C16 -142.7(6) . . . . ?
C3 Co1 N6 C16 21(22) . . . . ?
O3 N4 C8 C10 179.8(6) . . . . ?
Co1 N4 C8 C10 3.7(9) . . . . ?
O3 N4 C8 C9 -0.3(11) . . . . ?
Co1 N4 C8 C9 -176.4(6) . . . . ?
O1 N2 C4 C6 -179.7(6) . . . . ?
Co1 N2 C4 C6 -0.7(9) . . . . ?
O1 N2 C4 C5 -0.4(12) . . . . ?
Co1 N2 C4 C5 178.7(7) . . . . ?
O4 N5 C10 C8 179.1(6) . . . . ?
Co1 N5 C10 C8 -0.2(9) . . . . ?
O4 N5 C10 C11 -1.2(11) . . . . ?
Co1 N5 C10 C11 179.5(6) . . . . ?
N4 C8 C10 N5 -2.2(10) . . . . ?
C9 C8 C10 N5 177.9(7) . . . . ?
N4 C8 C10 C11 178.1(8) . . . . ?
C9 C8 C10 C11 -1.8(13) . . . . ?
O2 N3 C6 C4 -179.2(6) . . . . ?
Co1 N3 C6 C4 -1.1(9) . . . . ?
O2 N3 C6 C7 0.0(12) . . . . ?
Co1 N3 C6 C7 178.0(6) . . . . ?
N2 C4 C6 N3 1.2(10) . . . . ?
C5 C4 C6 N3 -178.2(8) . . . . ?
N2 C4 C6 C7 -178.0(7) . . . . ?
C5 C4 C6 C7 2.6(13) . . . . ?
C20 C19 C18 C122 1.7(12) . . . . ?
C20 C19 C18 C17 -176.8(7) . . . . ?
C12 N6 C16 C15 -0.8(11) . . . . ?
Co1 N6 C16 C15 -174.3(6) . . . . ?
N3 Co1 C3 C2 50.3(6) . . . . ?
N4 Co1 C3 C2 -129.2(6) . . . . ?
N2 Co1 C3 C2 132.5(6) . . . . ?
N5 Co1 C3 C2 -48.0(6) . . . . ?
N6 Co1 C3 C2 148(21) . . . . ?
Co1 C3 C2 C1 -170.7(6) . . . . ?
C3 C2 C1 N1 37(29) . . . . ?
C19 C18 C122 O5 179.5(8) . . . . ?
C17 C18 C122 O5 -2.1(12) . . . . ?
C19 C18 C122 C121 -1.3(12) . . . . ?
C17 C18 C122 C121 177.1(8) . . . . ?
C18 C19 C20 C120 -1.0(13) . . . . ?
C18 C19 C20 Cl1 179.3(7) . . . . ?
C13 N7 C17 C18 -173.7(7) . . . . ?
C19 C18 C17 N7 171.7(8) . . . . ?
C122 C18 C17 N7 -6.7(12) . . . . ?
C13 C14 C15 C16 0.5(12) . . . . ?
N6 C16 C15 C14 1.4(12) . . . . ?
C16 N6 C12 C13 -1.8(12) . . . . ?
Co1 N6 C12 C13 171.9(6) . . . . ?
O5 C122 C121 C120 179.5(8) . . . . ?
C18 C122 C121 C120 0.2(13) . . . . ?
C122 C121 C120 C20 0.4(13) . . . . ?
C19 C20 C120 C121 0.0(13) . . . . ?
Cl1 C20 C120 C121 179.7(7) . . . . ?
C15 C14 C13 C12 -2.9(13) . . . . ?
C15 C14 C13 N7 179.4(8) . . . . ?
N6 C12 C13 C14 3.7(13) . . . . ?
N6 C12 C13 N7 -178.7(7) . . . . ?
C17 N7 C13 C14 -155.9(8) . . . . ?
C17 N7 C13 C12 26.6(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.42
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.138

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1476094'
_audit_update_record             
;
2016-04-23 deposited with the CCDC.
2016-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C23 H27 Br Co N7 O5'
_chemical_formula_sum            'C23 H27 Br Co N7 O5'
_exptl_crystal_recrystallization_method evaporation
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow

_diffrn_ambient_temperature      173(2)
_diffrn_ambient_pressure         101.3
_chemical_formula_weight         620.36

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'
Br Br -0.2901 2.4595 '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  '-P 1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

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

_cell_length_a                   8.4010(5)
_cell_length_b                   13.0930(9)
_cell_length_c                   13.7750(10)
_cell_angle_alpha                63.746(2)
_cell_angle_beta                 89.633(2)
_cell_angle_gamma                75.599(2)
_cell_volume                     1306.78(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    12892
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      27.42
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_exptl_absorpt_coefficient_mu    2.233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4552
_exptl_absorpt_correction_T_max  0.8965
_exptl_absorpt_process_details   abscore,T.Higashi,RIGAKU

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode x-ray'
_diffrn_source_type              rigaku
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'RIGAKU R-AXIS RAPID'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12892
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_sigmaI/netI    0.1034
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         27.42
_reflns_number_total             5881
_reflns_number_gt                3348
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       RAPID-AUTO
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        RAPID-AUTO
_computing_structure_solution    SIR-2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(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)+(0.0625P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5881
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1605
_refine_ls_wR_factor_gt          0.1151
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001

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 0.09443(7) 0.03585(5) 0.25029(5) 0.01845(17) Uani 1 1 d . . .
O1 O 0.0731(4) -0.1079(3) 0.4760(2) 0.0275(8) Uani 1 1 d . . .
O3 O 0.2878(4) 0.0036(3) 0.4349(3) 0.0274(8) Uani 1 1 d . . .
H3 H 0.2170 -0.0335 0.4612 0.041 Uiso 1 1 calc R A .
O2 O -0.1112(4) 0.0788(3) 0.0661(3) 0.0307(8) Uani 1 1 d . . .
H2 H -0.0460 0.1210 0.0404 0.046 Uiso 1 1 calc R A .
O4 O 0.1208(4) 0.1712(3) 0.0251(3) 0.0321(8) Uani 1 1 d . . .
N3 N -0.0789(4) 0.0212(3) 0.1744(3) 0.0221(8) Uani 1 1 d . A .
N4 N 0.2623(4) 0.0540(3) 0.3262(3) 0.0191(8) Uani 1 1 d . A .
N6 N 0.2533(4) -0.1103(3) 0.2487(3) 0.0210(8) Uani 1 1 d . A .
N2 N 0.0095(4) -0.0658(3) 0.3701(3) 0.0216(8) Uani 1 1 d . A .
N5 N 0.1809(4) 0.1351(3) 0.1298(3) 0.0225(8) Uani 1 1 d . A .
C4 C -0.1133(5) -0.1016(4) 0.3506(4) 0.0220(10) Uani 1 1 d . . .
N7 N 0.5838(5) -0.3778(3) 0.4297(3) 0.0255(9) Uani 1 1 d . . .
C6 C -0.1642(5) -0.0499(4) 0.2330(4) 0.0239(10) Uani 1 1 d . A .
C15 C 0.4670(5) -0.2944(4) 0.3396(4) 0.0226(10) Uani 1 1 d . A .
C13 C 0.3528(6) -0.2263(4) 0.1562(4) 0.0258(10) Uani 1 1 d . A .
H13 H 0.3466 -0.2369 0.0926 0.031 Uiso 1 1 calc R . .
C8 C 0.3565(5) 0.1160(4) 0.2676(4) 0.0248(10) Uani 1 1 d . . .
C16 C 0.3601(5) -0.1923(4) 0.3370(4) 0.0229(10) Uani 1 1 d . . .
H16 H 0.3629 -0.1803 0.4001 0.027 Uiso 1 1 calc R A .
C12 C 0.2504(6) -0.1277(4) 0.1597(4) 0.0265(11) Uani 1 1 d . . .
H12 H 0.1756 -0.0703 0.0970 0.032 Uiso 1 1 calc R A .
C10 C 0.3098(6) 0.1648(4) 0.1504(4) 0.0247(11) Uani 1 1 d . A .
C19 C 0.6840(7) -0.4650(4) 0.7170(4) 0.0339(12) Uani 1 1 d . . .
H19 H 0.5902 -0.4135 0.7263 0.041 Uiso 1 1 calc R . .
C17 C 0.5688(6) -0.3878(4) 0.5266(4) 0.0262(11) Uani 1 1 d . . .
H17 H 0.4717 -0.3419 0.5392 0.031 Uiso 1 1 calc R . .
C14 C 0.4641(5) -0.3092(4) 0.2460(4) 0.0252(10) Uani 1 1 d . . .
H14 H 0.5381 -0.3758 0.2437 0.030 Uiso 1 1 calc R A .
C18 C 0.6977(6) -0.4679(4) 0.6169(4) 0.0288(11) Uani 1 1 d . . .
C9 C 0.4947(6) 0.1390(5) 0.3169(5) 0.0382(13) Uani 1 1 d . A .
H9A H 0.5028 0.0968 0.3966 0.057 Uiso 1 1 calc R . .
H9B H 0.4720 0.2242 0.2934 0.057 Uiso 1 1 calc R . .
H9C H 0.5994 0.1111 0.2928 0.057 Uiso 1 1 calc R . .
C7 C -0.2992(6) -0.0742(5) 0.1837(5) 0.0380(13) Uani 1 1 d . . .
H7A H -0.3101 -0.0291 0.1041 0.057 Uiso 1 1 calc R A .
H7B H -0.4037 -0.0503 0.2101 0.057 Uiso 1 1 calc R . .
H7C H -0.2724 -0.1590 0.2045 0.057 Uiso 1 1 calc R . .
C20 C 0.8082(8) -0.5375(5) 0.8019(4) 0.0409(14) Uani 1 1 d . . .
C23 C 0.8360(6) -0.5466(5) 0.6049(4) 0.0339(12) Uani 1 1 d . . .
C5 C -0.1893(6) -0.1837(5) 0.4378(4) 0.0355(13) Uani 1 1 d . A .
H5A H -0.1330 -0.2054 0.5091 0.053 Uiso 1 1 calc R . .
H5B H -0.1784 -0.2551 0.4287 0.053 Uiso 1 1 calc R . .
H5C H -0.3068 -0.1448 0.4333 0.053 Uiso 1 1 calc R . .
C21 C 0.9469(7) -0.6131(5) 0.7902(5) 0.0435(15) Uani 1 1 d . . .
H21 H 1.0324 -0.6613 0.8491 0.052 Uiso 1 1 calc R . .
C11 C 0.3984(7) 0.2370(5) 0.0634(5) 0.0478(16) Uani 1 1 d . . .
H11A H 0.3429 0.2593 -0.0083 0.072 Uiso 1 1 calc R A .
H11B H 0.5130 0.1906 0.0712 0.072 Uiso 1 1 calc R . .
H11C H 0.3977 0.3087 0.0699 0.072 Uiso 1 1 calc R . .
Br1 Br 0.78803(12) -0.53585(7) 0.93849(6) 0.0780(3) Uani 1 1 d . . .
O5 O 0.8529(5) -0.5568(4) 0.5120(3) 0.0471(11) Uani 1 1 d . . .
H5 H 0.7712 -0.5098 0.4656 0.071 Uiso 1 1 calc R . .
C22 C 0.9591(7) -0.6174(5) 0.6932(5) 0.0457(15) Uani 1 1 d . . .
H22 H 1.0535 -0.6698 0.6855 0.055 Uiso 1 1 calc R . .
N1A N -0.2582(14) 0.4225(14) 0.2773(19) 0.052(4) Uiso 0.58(4) 1 d P A 1
C1A C -0.1460(14) 0.3555(12) 0.2739(16) 0.029(3) Uiso 0.58(4) 1 d P A 1
C2A C -0.0123(14) 0.2602(12) 0.2762(13) 0.021(3) Uiso 0.58(4) 1 d P A 1
H2A1 H 0.0524 0.2164 0.3493 0.025 Uiso 0.58(4) 1 calc PR A 1
H2A2 H 0.0625 0.2936 0.2224 0.025 Uiso 0.58(4) 1 calc PR A 1
C3A C -0.077(2) 0.1733(14) 0.2498(13) 0.022(4) Uiso 0.58(4) 1 d P A 1
H3A1 H -0.1430 0.2186 0.1770 0.026 Uiso 0.58(4) 1 calc PR A 1
H3A2 H -0.1534 0.1418 0.3034 0.026 Uiso 0.58(4) 1 calc PR A 1
N1B N -0.2635(17) 0.4493(17) 0.232(2) 0.044(5) Uiso 0.42(4) 1 d P A 2
C1B C -0.155(2) 0.378(2) 0.239(3) 0.038(5) Uiso 0.42(4) 1 d P A 2
C2B C -0.008(2) 0.2759(18) 0.252(2) 0.030(5) Uiso 0.42(4) 1 d P A 2
H2B1 H 0.0648 0.3056 0.1953 0.036 Uiso 0.42(4) 1 calc PR A 2
H2B2 H 0.0562 0.2421 0.3241 0.036 Uiso 0.42(4) 1 calc PR A 2
C3B C -0.063(3) 0.1841(18) 0.2414(18) 0.019(6) Uiso 0.42(4) 1 d P A 2
H3B1 H -0.1328 0.2228 0.1702 0.023 Uiso 0.42(4) 1 calc PR A 2
H3B2 H -0.1374 0.1583 0.2982 0.023 Uiso 0.42(4) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N5 1.876(4) . ?
Co1 N2 1.875(4) . ?
Co1 N4 1.882(4) . ?
Co1 N3 1.893(4) . ?
Co1 C3A 2.004(15) . ?
Co1 C3B 2.01(2) . ?
Co1 N6 2.051(4) . ?
O1 N2 1.367(5) . ?
O3 N4 1.336(5) . ?
O3 H3 0.8400 . ?
O2 N3 1.333(5) . ?
O2 H2 0.8400 . ?
O4 N5 1.358(5) . ?
N3 C6 1.301(6) . ?
N4 C8 1.292(6) . ?
N6 C12 1.345(6) . ?
N6 C16 1.348(6) . ?
N2 C4 1.309(6) . ?
N5 C10 1.310(6) . ?
C4 C6 1.470(7) . ?
C4 C5 1.481(6) . ?
N7 C17 1.292(6) . ?
N7 C15 1.407(6) . ?
C6 C7 1.493(7) . ?
C15 C14 1.387(7) . ?
C15 C16 1.398(6) . ?
C13 C14 1.380(7) . ?
C13 C12 1.382(7) . ?
C13 H13 0.9500 . ?
C8 C10 1.462(7) . ?
C8 C9 1.505(7) . ?
C16 H16 0.9500 . ?
C12 H12 0.9500 . ?
C10 C11 1.490(6) . ?
C19 C20 1.378(7) . ?
C19 C18 1.400(7) . ?
C19 H19 0.9500 . ?
C17 C18 1.455(7) . ?
C17 H17 0.9500 . ?
C14 H14 0.9500 . ?
C18 C23 1.411(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C20 C21 1.388(8) . ?
C20 Br1 1.898(6) . ?
C23 O5 1.347(7) . ?
C23 C22 1.396(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C21 C22 1.365(9) . ?
C21 H21 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
O5 H5 0.8400 . ?
C22 H22 0.9500 . ?
N1A C1A 1.133(14) . ?
C1A C2A 1.445(16) . ?
C2A C3A 1.550(19) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
N1B C1B 1.10(2) . ?
C1B C2B 1.52(3) . ?
C2B C3B 1.45(3) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Co1 N2 178.87(17) . . ?
N5 Co1 N4 81.66(16) . . ?
N2 Co1 N4 98.77(16) . . ?
N5 Co1 N3 98.50(17) . . ?
N2 Co1 N3 81.10(16) . . ?
N4 Co1 N3 178.31(16) . . ?
N5 Co1 C3A 92.3(5) . . ?
N2 Co1 C3A 88.7(5) . . ?
N4 Co1 C3A 93.8(5) . . ?
N3 Co1 C3A 84.6(5) . . ?
N5 Co1 C3B 86.9(6) . . ?
N2 Co1 C3B 94.1(6) . . ?
N4 Co1 C3B 90.8(6) . . ?
N3 Co1 C3B 87.5(6) . . ?
C3A Co1 C3B 5.8(9) . . ?
N5 Co1 N6 90.25(15) . . ?
N2 Co1 N6 88.70(15) . . ?
N4 Co1 N6 90.98(15) . . ?
N3 Co1 N6 90.70(16) . . ?
C3A Co1 N6 174.9(5) . . ?
C3B Co1 N6 176.4(6) . . ?
N4 O3 H3 109.5 . . ?
N3 O2 H2 109.5 . . ?
C6 N3 O2 121.0(4) . . ?
C6 N3 Co1 116.8(3) . . ?
O2 N3 Co1 122.2(3) . . ?
C8 N4 O3 120.7(4) . . ?
C8 N4 Co1 116.5(3) . . ?
O3 N4 Co1 122.7(3) . . ?
C12 N6 C16 118.3(4) . . ?
C12 N6 Co1 120.4(3) . . ?
C16 N6 Co1 121.3(3) . . ?
C4 N2 O1 118.4(4) . . ?
C4 N2 Co1 117.9(3) . . ?
O1 N2 Co1 123.6(3) . . ?
C10 N5 O4 120.2(4) . . ?
C10 N5 Co1 116.8(3) . . ?
O4 N5 Co1 123.0(3) . . ?
N2 C4 C6 111.4(4) . . ?
N2 C4 C5 123.3(4) . . ?
C6 C4 C5 125.4(4) . . ?
C17 N7 C15 122.2(4) . . ?
N3 C6 C4 112.7(4) . . ?
N3 C6 C7 122.5(5) . . ?
C4 C6 C7 124.8(4) . . ?
C14 C15 C16 117.9(4) . . ?
C14 C15 N7 119.0(4) . . ?
C16 C15 N7 123.0(4) . . ?
C14 C13 C12 119.4(4) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
N4 C8 C10 113.2(4) . . ?
N4 C8 C9 122.4(5) . . ?
C10 C8 C9 124.3(4) . . ?
N6 C16 C15 122.7(4) . . ?
N6 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
N6 C12 C13 122.2(5) . . ?
N6 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
N5 C10 C8 111.8(4) . . ?
N5 C10 C11 123.1(5) . . ?
C8 C10 C11 125.1(5) . . ?
C20 C19 C18 119.3(5) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
N7 C17 C18 121.3(4) . . ?
N7 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C13 C14 C15 119.4(4) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C19 C18 C23 119.8(5) . . ?
C19 C18 C17 118.8(5) . . ?
C23 C18 C17 121.5(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C19 C20 C21 121.5(5) . . ?
C19 C20 Br1 119.3(4) . . ?
C21 C20 Br1 119.2(4) . . ?
O5 C23 C22 118.8(5) . . ?
O5 C23 C18 122.5(5) . . ?
C22 C23 C18 118.7(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C22 C21 C20 119.3(5) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C23 O5 H5 109.5 . . ?
C21 C22 C23 121.5(6) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
N1A C1A C2A 173.6(13) . . ?
C1A C2A C3A 111.7(11) . . ?
C1A C2A H2A1 109.3 . . ?
C3A C2A H2A1 109.3 . . ?
C1A C2A H2A2 109.3 . . ?
C3A C2A H2A2 109.3 . . ?
H2A1 C2A H2A2 107.9 . . ?
C2A C3A Co1 116.3(10) . . ?
C2A C3A H3A1 108.2 . . ?
Co1 C3A H3A1 108.2 . . ?
C2A C3A H3A2 108.2 . . ?
Co1 C3A H3A2 108.2 . . ?
H3A1 C3A H3A2 107.4 . . ?
N1B C1B C2B 178(2) . . ?
C3B C2B C1B 111.1(16) . . ?
C3B C2B H2B1 109.4 . . ?
C1B C2B H2B1 109.4 . . ?
C3B C2B H2B2 109.4 . . ?
C1B C2B H2B2 109.4 . . ?
H2B1 C2B H2B2 108.0 . . ?
C2B C3B Co1 123.0(15) . . ?
C2B C3B H3B1 106.6 . . ?
Co1 C3B H3B1 106.6 . . ?
C2B C3B H3B2 106.6 . . ?
Co1 C3B H3B2 106.6 . . ?
H3B1 C3B H3B2 106.5 . . ?

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
N5 Co1 N3 C6 175.8(3) . . . . ?
N2 Co1 N3 C6 -3.1(3) . . . . ?
N4 Co1 N3 C6 -89(6) . . . . ?
C3A Co1 N3 C6 -92.7(6) . . . . ?
C3B Co1 N3 C6 -97.7(7) . . . . ?
N6 Co1 N3 C6 85.5(3) . . . . ?
N5 Co1 N3 O2 -2.9(4) . . . . ?
N2 Co1 N3 O2 178.2(4) . . . . ?
N4 Co1 N3 O2 92(6) . . . . ?
C3A Co1 N3 O2 88.6(6) . . . . ?
C3B Co1 N3 O2 83.6(7) . . . . ?
N6 Co1 N3 O2 -93.3(3) . . . . ?
N5 Co1 N4 C8 -2.6(3) . . . . ?
N2 Co1 N4 C8 176.4(3) . . . . ?
N3 Co1 N4 C8 -98(6) . . . . ?
C3A Co1 N4 C8 -94.3(6) . . . . ?
C3B Co1 N4 C8 -89.3(7) . . . . ?
N6 Co1 N4 C8 87.5(3) . . . . ?
N5 Co1 N4 O3 179.2(3) . . . . ?
N2 Co1 N4 O3 -1.9(3) . . . . ?
N3 Co1 N4 O3 84(6) . . . . ?
C3A Co1 N4 O3 87.4(6) . . . . ?
C3B Co1 N4 O3 92.5(7) . . . . ?
N6 Co1 N4 O3 -90.7(3) . . . . ?
N5 Co1 N6 C12 -58.5(3) . . . . ?
N2 Co1 N6 C12 121.1(3) . . . . ?
N4 Co1 N6 C12 -140.1(3) . . . . ?
N3 Co1 N6 C12 40.0(3) . . . . ?
C3A Co1 N6 C12 62(6) . . . . ?
C3B Co1 N6 C12 -20(10) . . . . ?
N5 Co1 N6 C16 123.0(3) . . . . ?
N2 Co1 N6 C16 -57.4(3) . . . . ?
N4 Co1 N6 C16 41.3(3) . . . . ?
N3 Co1 N6 C16 -138.5(3) . . . . ?
C3A Co1 N6 C16 -117(5) . . . . ?
C3B Co1 N6 C16 161(10) . . . . ?
N5 Co1 N2 C4 -67(9) . . . . ?
N4 Co1 N2 C4 -179.3(3) . . . . ?
N3 Co1 N2 C4 2.4(3) . . . . ?
C3A Co1 N2 C4 87.1(6) . . . . ?
C3B Co1 N2 C4 89.2(7) . . . . ?
N6 Co1 N2 C4 -88.5(3) . . . . ?
N5 Co1 N2 O1 111(9) . . . . ?
N4 Co1 N2 O1 -1.9(4) . . . . ?
N3 Co1 N2 O1 179.8(4) . . . . ?
C3A Co1 N2 O1 -95.5(6) . . . . ?
C3B Co1 N2 O1 -93.4(7) . . . . ?
N6 Co1 N2 O1 88.9(3) . . . . ?
N2 Co1 N5 C10 -110(9) . . . . ?
N4 Co1 N5 C10 2.6(3) . . . . ?
N3 Co1 N5 C10 -179.1(3) . . . . ?
C3A Co1 N5 C10 96.1(6) . . . . ?
C3B Co1 N5 C10 94.0(7) . . . . ?
N6 Co1 N5 C10 -88.3(3) . . . . ?
N2 Co1 N5 O4 67(9) . . . . ?
N4 Co1 N5 O4 179.5(3) . . . . ?
N3 Co1 N5 O4 -2.2(4) . . . . ?
C3A Co1 N5 O4 -87.1(6) . . . . ?
C3B Co1 N5 O4 -89.2(7) . . . . ?
N6 Co1 N5 O4 88.5(3) . . . . ?
O1 N2 C4 C6 -178.8(4) . . . . ?
Co1 N2 C4 C6 -1.4(5) . . . . ?
O1 N2 C4 C5 1.3(7) . . . . ?
Co1 N2 C4 C5 178.8(4) . . . . ?
O2 N3 C6 C4 -178.1(4) . . . . ?
Co1 N3 C6 C4 3.2(5) . . . . ?
O2 N3 C6 C7 1.6(7) . . . . ?
Co1 N3 C6 C7 -177.2(4) . . . . ?
N2 C4 C6 N3 -1.2(6) . . . . ?
C5 C4 C6 N3 178.7(4) . . . . ?
N2 C4 C6 C7 179.2(4) . . . . ?
C5 C4 C6 C7 -1.0(8) . . . . ?
C17 N7 C15 C14 -162.3(4) . . . . ?
C17 N7 C15 C16 22.1(6) . . . . ?
O3 N4 C8 C10 -179.7(4) . . . . ?
Co1 N4 C8 C10 2.1(5) . . . . ?
O3 N4 C8 C9 -2.4(7) . . . . ?
Co1 N4 C8 C9 179.4(4) . . . . ?
C12 N6 C16 C15 -0.2(6) . . . . ?
Co1 N6 C16 C15 178.3(3) . . . . ?
C14 C15 C16 N6 1.5(6) . . . . ?
N7 C15 C16 N6 177.2(4) . . . . ?
C16 N6 C12 C13 0.1(6) . . . . ?
Co1 N6 C12 C13 -178.5(3) . . . . ?
C14 C13 C12 N6 -1.2(7) . . . . ?
O4 N5 C10 C8 -179.1(4) . . . . ?
Co1 N5 C10 C8 -2.2(5) . . . . ?
O4 N5 C10 C11 -0.7(7) . . . . ?
Co1 N5 C10 C11 176.2(4) . . . . ?
N4 C8 C10 N5 0.1(6) . . . . ?
C9 C8 C10 N5 -177.2(4) . . . . ?
N4 C8 C10 C11 -178.3(5) . . . . ?
C9 C8 C10 C11 4.4(8) . . . . ?
C15 N7 C17 C18 -174.9(4) . . . . ?
C12 C13 C14 C15 2.4(6) . . . . ?
C16 C15 C14 C13 -2.5(6) . . . . ?
N7 C15 C14 C13 -178.4(4) . . . . ?
C20 C19 C18 C23 1.4(7) . . . . ?
C20 C19 C18 C17 -177.8(4) . . . . ?
N7 C17 C18 C19 172.5(5) . . . . ?
N7 C17 C18 C23 -6.6(7) . . . . ?
C18 C19 C20 C21 0.3(8) . . . . ?
C18 C19 C20 Br1 -178.8(4) . . . . ?
C19 C18 C23 O5 177.3(5) . . . . ?
C17 C18 C23 O5 -3.6(7) . . . . ?
C19 C18 C23 C22 -2.0(7) . . . . ?
C17 C18 C23 C22 177.1(5) . . . . ?
C19 C20 C21 C22 -1.3(8) . . . . ?
Br1 C20 C21 C22 177.8(4) . . . . ?
C20 C21 C22 C23 0.7(9) . . . . ?
O5 C23 C22 C21 -178.4(5) . . . . ?
C18 C23 C22 C21 0.9(8) . . . . ?
N1A C1A C2A C3A 44(13) . . . . ?
C1A C2A C3A Co1 -179.9(9) . . . . ?
N5 Co1 C3A C2A -65.7(11) . . . . ?
N2 Co1 C3A C2A 114.8(10) . . . . ?
N4 Co1 C3A C2A 16.1(11) . . . . ?
N3 Co1 C3A C2A -164.0(11) . . . . ?
C3B Co1 C3A C2A -44(10) . . . . ?
N6 Co1 C3A C2A 174(5) . . . . ?
N1B C1B C2B C3B 44(54) . . . . ?
C1B C2B C3B Co1 178.8(13) . . . . ?
N5 Co1 C3B C2B -60.0(17) . . . . ?
N2 Co1 C3B C2B 120.4(17) . . . . ?
N4 Co1 C3B C2B 21.6(17) . . . . ?
N3 Co1 C3B C2B -158.7(17) . . . . ?
C3A Co1 C3B C2B 142(11) . . . . ?
N6 Co1 C3B C2B -98(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.42
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.104
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.157

