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data_publication_text


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H80 Co4 N15 O12, 2(N O3), 2(H2O)'
_chemical_formula_sum            'C80 H87 Co4 N17 O20'
_chemical_formula_weight         1842.41

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8710(9)
_cell_length_b                   20.7504(19)
_cell_length_c                   21.3627(15)
_cell_angle_alpha                64.984(2)
_cell_angle_beta                 86.763(4)
_cell_angle_gamma                79.326(3)
_cell_volume                     4290.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(2)
_cell_measurement_reflns_used    9975

_cell_measurement_theta_min      2.37

_cell_measurement_theta_max      26.39


_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_F_000             1894
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.839
_shelx_estimated_absorpt_T_min   0.775
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6685
_exptl_absorpt_correction_T_max  0.7454

_exptl_absorpt_process_details   'SADABS v2008/1 (Sheldrick, 2008)'

_exptl_special_details           
; 
? 
;

_diffrn_ambient_temperature      150.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed-tube'
_diffrn_measurement_device_type  'Bruker-Nonius X8APEX-II CCD'
_diffrn_measurement_method       'thin-slice ω and φ scans'
_diffrn_detector_area_resol_mean 9.1
_diffrn_reflns_number            50854
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.515
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.971

_reflns_number_total             15069
_reflns_number_gt                9370
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
Reflections were merged by SHELXL according to the crystal 
class for the calculation of statistics and refinement. 
 
_reflns_Friedel_fraction is defined as the number of unique 
Friedel pairs measured divided by the number that would be 
possible theoretically, ignoring centric projections and 
systematic absences. 
;

_computing_data_collection       'APEX2 v.2010.1-2 (Bruker Nonius, 2010)'
_computing_cell_refinement       'SAINT v.7.68a (Bruker, 2010)'
_computing_data_reduction        'SAINT v.7.68a (Bruker, 2010)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Mercury 3.11 (Macrae at al., 2008) and POV-RAY (Cason, 2004)
;
_computing_publication_material  'SHELX-2013 (Sheldrick, 2008)'

_refine_special_details          
; 
? 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/[σ²(Fo²)+(0.1183P)²+21.9311P] 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         15069
_refine_ls_number_parameters     1115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.1024
_refine_ls_wR_factor_ref         0.2820
_refine_ls_wR_factor_gt          0.2499
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.35751(10) 0.18070(6) 0.35140(5) 0.0421(3) Uani 1 1 d . . . . .
N1 N -0.5089(6) 0.1614(3) 0.3030(4) 0.0437(16) Uani 1 1 d . . . . .
O1 O -0.2769(4) 0.2213(3) 0.2599(2) 0.0343(11) Uani 1 1 d . . . . .
C1 C -0.2819(7) 0.1952(4) 0.2121(3) 0.0363(17) Uani 1 1 d . . . . .
Co2 Co -0.17829(10) 0.29996(5) 0.24278(5) 0.0378(3) Uani 1 1 d . . . . .
O2 O 0.2152(5) 0.2736(3) 0.7463(3) 0.0440(13) Uani 1 1 d . . . . .
N2 N -0.2790(6) 0.0772(3) 0.3593(3) 0.0437(16) Uani 1 1 d . . . . .
C2 C -0.3978(8) 0.1865(4) 0.1930(4) 0.0429(19) Uani 1 1 d . . . . .
N3 N -0.4958(8) 0.1576(4) 0.4287(4) 0.062(2) Uani 1 1 d . . . . .
Co3 Co 0.11786(11) 0.19220(6) 0.77772(5) 0.0458(3) Uani 1 1 d . . . . .
O3 O -0.2343(6) 0.1898(3) 0.4113(3) 0.0530(15) Uani 1 1 d . . . . .
C3 C -0.4013(8) 0.1617(4) 0.1427(4) 0.047(2) Uani 1 1 d . . . . .
H3 H -0.4800 0.1571 0.1294 0.057 Uiso 1 1 calc R U . . .
Co4 Co 0.29744(13) 0.30524(7) 0.65565(6) 0.0587(4) Uani 1 1 d . . . . .
N4 N -0.0431(6) 0.2620(4) 0.1840(3) 0.0433(16) Uani 1 1 d . . . . .
O4 O -0.0844(5) 0.2389(3) 0.3391(3) 0.0514(15) Uani 1 1 d . . . . .
C4 C -0.2963(9) 0.1435(4) 0.1112(4) 0.051(2) Uani 1 1 d . . . . .
C5 C -0.1825(9) 0.1516(5) 0.1301(4) 0.053(2) Uani 1 1 d . . . . .
H5 H -0.1083 0.1390 0.1091 0.064 Uiso 1 1 calc R U . . .
O5 O 0.0488(5) 0.2236(4) 0.6788(3) 0.0558(16) Uani 1 1 d . . . . .
N5 N -0.0388(7) 0.3652(4) 0.2283(4) 0.056(2) Uani 1 1 d . . . . .
C6 C -0.1753(7) 0.1781(4) 0.1801(4) 0.0385(18) Uani 1 1 d . . . . .
O6 O 0.1682(8) 0.2905(4) 0.6009(3) 0.086(3) Uani 1 1 d . . . . .
N6 N -0.2692(7) 0.3546(4) 0.1436(4) 0.0510(19) Uani 1 1 d . . . . .
C7 C -0.3071(11) 0.1168(6) 0.0543(5) 0.072(3) Uani 1 1 d . . . . .
O7 O -0.4574(6) 0.2963(3) 0.3214(3) 0.0583(16) Uani 1 1 d . . . . .
N7 N -0.0323(7) 0.2508(4) 0.8132(3) 0.0488(17) Uani 1 1 d . . . . .
C8 C -0.1780(13) 0.0887(8) 0.0324(6) 0.106(5) Uani 1 1 d . . . . .
H8A H -0.1894 0.0733 -0.0040 0.159 Uiso 1 1 calc R U . . .
H8B H -0.1344 0.0476 0.0724 0.159 Uiso 1 1 calc R U . . .
H8C H -0.1283 0.1274 0.0151 0.159 Uiso 1 1 calc R U . . .
O8 O -0.3002(6) 0.3567(3) 0.2896(3) 0.0596(17) Uani 1 1 d . . . . .
N8 N -0.0252(8) 0.1250(4) 0.8034(3) 0.0533(19) Uani 1 1 d . . . . .
C9 C -0.3774(12) 0.0536(5) 0.0832(5) 0.076(3) Uani 1 1 d . . . . .
H9A H -0.3852 0.0362 0.0478 0.113 Uiso 1 1 calc R U . . .
H9B H -0.4609 0.0695 0.0970 0.113 Uiso 1 1 calc R U . . .
H9C H -0.3312 0.0145 0.1236 0.113 Uiso 1 1 calc R U . . .
O9 O -0.4846(7) 0.4094(4) 0.3007(5) 0.099(3) Uani 1 1 d . . . . .
N9 N 0.1760(9) 0.1576(4) 0.8821(4) 0.065(2) Uani 1 1 d . . . . .
C10 C -0.3773(17) 0.1786(6) -0.0077(5) 0.128(6) Uani 1 1 d . . . . .
H10A H -0.3837 0.1627 -0.0444 0.193 Uiso 1 1 calc R U . . .
H10B H -0.3322 0.2193 -0.0246 0.193 Uiso 1 1 calc R U . . .
H10C H -0.4615 0.1938 0.0058 0.193 Uiso 1 1 calc R U . . .
O10 O 0.2665(6) 0.1196(4) 0.7632(5) 0.080(2) Uani 1 1 d . . . . .
N10 N 0.4481(7) 0.3293(4) 0.7002(4) 0.059(2) Uani 1 1 d . . . . .
C11 C -0.5139(7) 0.2059(4) 0.2275(4) 0.047(2) Uani 1 1 d . . . . .
H11A H -0.5247 0.2575 0.2185 0.056 Uiso 1 1 calc R U . . .
H11B H -0.5875 0.1992 0.2071 0.056 Uiso 1 1 calc R U . . .
O11 O 0.3879(11) 0.1870(5) 0.6912(6) 0.143(5) Uani 1 1 d . . . . .
N11 N 0.4310(11) 0.3142(5) 0.5826(5) 0.089(3) Uani 1 1 d . . . . .
C12 C -0.4842(7) 0.0823(4) 0.3200(5) 0.049(2) Uani 1 1 d . . . . .
H12A H -0.5208 0.0745 0.2829 0.059 Uiso 1 1 calc R U . . .
H12B H -0.5260 0.0564 0.3635 0.059 Uiso 1 1 calc R U . . .
O12 O 0.4651(10) 0.0976(7) 0.7682(9) 0.227(9) Uani 1 1 d . . . . .
N12 N 0.2323(7) 0.4140(4) 0.6286(3) 0.0491(17) Uani 1 1 d . . . . .
C14 C -0.2981(8) -0.0019(4) 0.3074(5) 0.051(2) Uani 1 1 d . . . . .
H14 H -0.3493 -0.0174 0.2838 0.061 Uiso 1 1 calc R U . . .
N14 N -0.4135(7) 0.3534(4) 0.3038(4) 0.0545(18) Uani 1 1 d . . . . .
O14 O 0.324(2) 0.6579(8) 0.1174(7) 0.242(10) Uani 1 1 d . . . . .
C13 C -0.3472(7) 0.0512(4) 0.3279(4) 0.0415(18) Uani 1 1 d . . . . .
O13 O 0.3318(9) 0.6010(6) 0.2236(6) 0.124(3) Uani 1 1 d . . . . .
C15 C -0.1724(9) -0.0332(5) 0.3212(5) 0.058(2) Uani 1 1 d . . . . .
H15 H -0.1366 -0.0718 0.3094 0.070 Uiso 1 1 calc R U . . .
N15 N 0.3724(11) 0.1364(5) 0.7387(6) 0.081(3) Uani 1 1 d . . . . .
O15 O 0.316(3) 0.5615(10) 0.1535(8) 0.37(2) Uani 1 1 d . . . . .
C16 C -0.1020(8) -0.0064(5) 0.3527(5) 0.061(2) Uani 1 1 d . . . . .
H16 H -0.0152 -0.0256 0.3618 0.073 Uiso 1 1 calc R U . . .
N16 N 0.3258(10) 0.6067(8) 0.1647(6) 0.095(3) Uani 1 1 d . . . . .
O16 O 0.2318(7) 0.0892(5) 0.2569(5) 0.099(3) Uani 1 1 d . . . . .
C17 C -0.1569(8) 0.0485(5) 0.3710(4) 0.052(2) Uani 1 1 d . . . . .
H17 H -0.1066 0.0665 0.3926 0.063 Uiso 1 1 calc R U . . .
N17 N 0.2780(8) 0.1033(7) 0.1959(8) 0.083(3) Uani 1 1 d . . . . .
O17 O 0.2440(10) 0.1599(6) 0.1477(6) 0.113(3) Uani 1 1 d . . . . .
C18 C -0.6274(8) 0.1814(5) 0.3328(5) 0.061(2) Uani 1 1 d . . . . .
H18A H -0.6554 0.2344 0.3097 0.073 Uiso 1 1 calc R U . . .
H18B H -0.6925 0.1582 0.3243 0.073 Uiso 1 1 calc R U . . .
O18 O 0.3622(8) 0.0565(6) 0.1908(6) 0.122(4) Uani 1 1 d . . . . .
C19 C -0.6129(9) 0.1588(5) 0.4073(6) 0.065(3) Uani 1 1 d . . . . .
O19 O 0.6704(12) 0.0752(8) 0.6669(5) 0.170(6) Uani 1 1 d . . . . .
C20 C -0.7083(11) 0.1436(6) 0.4528(7) 0.091(4) Uani 1 1 d . . . . .
H20 H -0.7884 0.1429 0.4377 0.109 Uiso 1 1 calc R U . . .
C21 C -0.6871(15) 0.1292(7) 0.5208(8) 0.115(6) Uani 1 1 d . . . . .
H21 H -0.7534 0.1198 0.5526 0.138 Uiso 1 1 calc R U . . .
C22 C -0.5700(15) 0.1283(7) 0.5427(6) 0.094(4) Uani 1 1 d . . . . .
H22 H -0.5548 0.1181 0.5895 0.113 Uiso 1 1 calc R U . . .
C23 C -0.4731(12) 0.1425(6) 0.4951(5) 0.077(3) Uani 1 1 d . . . . .
H23 H -0.3916 0.1413 0.5098 0.093 Uiso 1 1 calc R U . . .
C24 C -0.0489(8) 0.1856(4) 0.2002(4) 0.046(2) Uani 1 1 d . . . . .
H24A H -0.0329 0.1558 0.2503 0.056 Uiso 1 1 calc R U . . .
H24B H 0.0174 0.1672 0.1751 0.056 Uiso 1 1 calc R U . . .
C25 C 0.0797(8) 0.2668(5) 0.2067(5) 0.057(2) Uani 1 1 d . . . . .
H25A H 0.1440 0.2635 0.1730 0.068 Uiso 1 1 calc R U . . .
H25B H 0.1048 0.2260 0.2520 0.068 Uiso 1 1 calc R U . . .
C26 C 0.0718(9) 0.3376(5) 0.2126(5) 0.055(2) Uani 1 1 d . . . . .
C27 C 0.1775(9) 0.3681(5) 0.2060(6) 0.071(3) Uani 1 1 d . . . . .
H27 H 0.2542 0.3480 0.1922 0.085 Uiso 1 1 calc R U . . .
C28 C 0.1703(11) 0.4278(6) 0.2194(8) 0.099(4) Uani 1 1 d . . . . .
H28 H 0.2420 0.4488 0.2168 0.119 Uiso 1 1 calc R U . . .
C29 C 0.0552(12) 0.4563(6) 0.2370(8) 0.104(5) Uani 1 1 d . . . . .
H29 H 0.0467 0.4980 0.2460 0.125 Uiso 1 1 calc R U . . .
C30 C -0.0470(10) 0.4241(5) 0.2414(6) 0.076(3) Uani 1 1 d . . . . .
H30 H -0.1253 0.4439 0.2540 0.091 Uiso 1 1 calc R U . . .
C31 C -0.0686(9) 0.3088(5) 0.1103(4) 0.058(2) Uani 1 1 d . . . . .
H31A H -0.0410 0.2804 0.0832 0.070 Uiso 1 1 calc R U . . .
H31B H -0.0195 0.3483 0.0958 0.070 Uiso 1 1 calc R U . . .
C32 C -0.2041(10) 0.3407(5) 0.0950(4) 0.058(3) Uani 1 1 d . . . . .
C34 C -0.3853(16) 0.3876(7) 0.0201(6) 0.103(5) Uani 1 1 d . . . . .
H34 H -0.4251 0.3987 -0.0226 0.123 Uiso 1 1 calc R U . . .
C33 C -0.2608(12) 0.3559(6) 0.0321(5) 0.077(3) Uani 1 1 d . . . . .
H33 H -0.2141 0.3445 -0.0020 0.092 Uiso 1 1 calc R U . . .
C36 C -0.3914(10) 0.3856(5) 0.1324(5) 0.065(3) Uani 1 1 d . . . . .
H36 H -0.4369 0.3957 0.1675 0.078 Uiso 1 1 calc R U . . .
C35 C -0.4515(12) 0.4031(6) 0.0699(7) 0.089(4) Uani 1 1 d . . . . .
H35 H -0.5371 0.4255 0.0620 0.107 Uiso 1 1 calc R U . . .
C37 C 0.2121(7) 0.3111(4) 0.7855(4) 0.0366(17) Uani 1 1 d . . . . .
C39 C 0.3226(9) 0.3527(4) 0.8519(4) 0.051(2) Uani 1 1 d . . . . .
H39 H 0.3996 0.3593 0.8651 0.061 Uiso 1 1 calc R U . . .
C38 C 0.3233(7) 0.3221(4) 0.8055(4) 0.0412(18) Uani 1 1 d . . . . .
C40 C 0.2123(9) 0.3739(4) 0.8795(4) 0.051(2) Uani 1 1 d . . . . .
C41 C 0.1015(9) 0.3675(4) 0.8552(4) 0.048(2) Uani 1 1 d . . . . .
H41 H 0.0240 0.3844 0.8708 0.058 Uiso 1 1 calc R U . . .
C42 C 0.1007(8) 0.3365(4) 0.8079(4) 0.0426(19) Uani 1 1 d . . . . .
C43 C 0.2156(11) 0.4024(5) 0.9353(4) 0.065(3) Uani 1 1 d . . . . .
C44 C 0.2801(16) 0.3396(6) 0.9995(5) 0.113(6) Uani 1 1 d . . . . .
H44A H 0.2890 0.3565 1.0352 0.169 Uiso 1 1 calc R U . . .
H44B H 0.3631 0.3207 0.9876 0.169 Uiso 1 1 calc R U . . .
H44C H 0.2297 0.3012 1.0170 0.169 Uiso 1 1 calc R U . . .
C79 C 0.0674(9) 0.2738(5) 0.4957(4) 0.055(2) Uani 1 1 d . . . . .
H79 H 0.1289 0.3035 0.4863 0.066 Uiso 1 1 calc R U . . .
C78 C 0.0272(8) 0.2403(5) 0.5632(4) 0.049(2) Uani 1 1 d . . . . .
C77 C -0.0622(8) 0.1954(5) 0.5779(4) 0.049(2) Uani 1 1 d . . . . .
C76 C -0.1098(8) 0.1872(5) 0.5229(4) 0.049(2) Uani 1 1 d . . . . .
H76 H -0.1714 0.1575 0.5318 0.058 Uiso 1 1 calc R U . . .
C75 C -0.0705(8) 0.2209(5) 0.4558(4) 0.045(2) Uani 1 1 d . . . . .
C74 C 0.0849(9) 0.2527(5) 0.6191(4) 0.053(2) Uani 1 1 d . . . . .
C73 C -0.1355(8) 0.2143(4) 0.3981(4) 0.042(2) Uani 1 1 d . . . . .
C72 C 0.2914(14) 0.1215(6) 0.9064(7) 0.103(5) Uani 1 1 d . . . . .
H72 H 0.3449 0.1030 0.8788 0.124 Uiso 1 1 calc R U . . .
C71 C 0.3346(19) 0.1106(7) 0.9703(8) 0.149(8) Uani 1 1 d . . . . .
H71 H 0.4161 0.0845 0.9874 0.179 Uiso 1 1 calc R U . . .
C70 C 0.256(2) 0.1387(8) 1.0082(7) 0.148(9) Uani 1 1 d . . . . .
H70 H 0.2830 0.1329 1.0520 0.178 Uiso 1 1 calc R U . . .
C69 C 0.1355(18) 0.1756(7) 0.9836(6) 0.119(6) Uani 1 1 d . . . . .
H69 H 0.0804 0.1941 1.0106 0.143 Uiso 1 1 calc R U . . .
C68 C 0.0975(13) 0.1848(6) 0.9188(4) 0.077(4) Uani 1 1 d . . . . .
C67 C -0.0307(10) 0.2191(6) 0.8885(4) 0.067(3) Uani 1 1 d . . . . .
H67A H -0.0855 0.1822 0.9055 0.080 Uiso 1 1 calc R U . . .
H67B H -0.0651 0.2572 0.9043 0.080 Uiso 1 1 calc R U . . .
C66 C -0.0123(10) 0.0556(5) 0.8152(5) 0.070(3) Uani 1 1 d . . . . .
H66 H 0.0691 0.0292 0.8155 0.084 Uiso 1 1 calc R U . . .
C65 C -0.1154(12) 0.0205(6) 0.8273(6) 0.086(4) Uani 1 1 d . . . . .
H65 H -0.1044 -0.0285 0.8340 0.103 Uiso 1 1 calc R U . . .
C64 C -0.2324(12) 0.0580(6) 0.8292(6) 0.075(3) Uani 1 1 d . . . . .
H64 H -0.3037 0.0353 0.8378 0.091 Uiso 1 1 calc R U . . .
C63 C -0.2445(10) 0.1287(5) 0.8185(5) 0.067(3) Uani 1 1 d . . . . .
H63 H -0.3247 0.1551 0.8205 0.080 Uiso 1 1 calc R U . . .
C62 C -0.1405(9) 0.1619(5) 0.8047(4) 0.053(2) Uani 1 1 d . . . . .
C61 C -0.1474(8) 0.2401(5) 0.7882(5) 0.055(2) Uani 1 1 d . . . . .
H61A H -0.1574 0.2691 0.7376 0.066 Uiso 1 1 calc R U . . .
H61B H -0.2210 0.2568 0.8104 0.066 Uiso 1 1 calc R U . . .
C60 C -0.0202(7) 0.3281(5) 0.7840(5) 0.048(2) Uani 1 1 d . . . . .
H60A H -0.0913 0.3555 0.7987 0.058 Uiso 1 1 calc R U . . .
H60B H -0.0230 0.3482 0.7330 0.058 Uiso 1 1 calc R U . . .
C59 C 0.1183(10) 0.4497(7) 0.6027(5) 0.075(3) Uani 1 1 d . . . . .
H59 H 0.0664 0.4258 0.5887 0.091 Uiso 1 1 calc R U . . .
C58 C 0.0720(12) 0.5177(8) 0.5951(8) 0.111(5) Uani 1 1 d . . . . .
H58 H -0.0110 0.5403 0.5781 0.133 Uiso 1 1 calc R U . . .
C57 C 0.1504(14) 0.5536(8) 0.6133(9) 0.123(6) Uani 1 1 d . . . . .
H57 H 0.1236 0.6025 0.6062 0.147 Uiso 1 1 calc R U . . .
C56 C 0.2652(11) 0.5175(6) 0.6411(6) 0.078(3) Uani 1 1 d . . . . .
H56 H 0.3178 0.5404 0.6560 0.094 Uiso 1 1 calc R U . . .
C55 C 0.3062(7) 0.4483(4) 0.6480(4) 0.0414(18) Uani 1 1 d . . . . .
C54 C 0.4348(8) 0.4091(5) 0.6729(5) 0.058(2) Uani 1 1 d . . . . .
H54A H 0.4597 0.4215 0.7098 0.069 Uiso 1 1 calc R U . . .
H54B H 0.4930 0.4260 0.6344 0.069 Uiso 1 1 calc R U . . .
C53 C 0.4165(17) 0.3190(7) 0.5178(7) 0.120(6) Uani 1 1 d . . . . .
H53 H 0.3359 0.3208 0.5015 0.144 Uiso 1 1 calc R U . . .
C52 C 0.520(3) 0.3213(11) 0.4749(12) 0.180(13) Uani 1 1 d . . . . .
H52 H 0.5069 0.3234 0.4304 0.216 Uiso 1 1 calc R U . . .
C51 C 0.631(3) 0.3207(13) 0.4928(14) 0.199(17) Uani 1 1 d . . . . .
H51 H 0.6982 0.3241 0.4616 0.238 Uiso 1 1 calc R U . . .
C50 C 0.6514(17) 0.3152(8) 0.5577(11) 0.160(9) Uani 1 1 d . . . . .
H50 H 0.7319 0.3137 0.5740 0.193 Uiso 1 1 calc R U . . .
C49 C 0.5435(14) 0.3119(6) 0.5991(7) 0.095(5) Uani 1 1 d . . . . .
C48 C 0.5631(10) 0.2983(7) 0.6756(8) 0.100(4) Uani 1 1 d . . . . .
H48A H 0.5841 0.2457 0.7047 0.120 Uiso 1 1 calc R U . . .
H48B H 0.6336 0.3208 0.6792 0.120 Uiso 1 1 calc R U . . .
C47 C 0.4476(8) 0.2958(5) 0.7768(5) 0.057(2) Uani 1 1 d . . . . .
H47A H 0.5183 0.3076 0.7947 0.068 Uiso 1 1 calc R U . . .
H47B H 0.4604 0.2426 0.7936 0.068 Uiso 1 1 calc R U . . .
C46 C 0.0841(13) 0.4308(7) 0.9525(6) 0.098(4) Uani 1 1 d . . . . .
H46A H 0.0890 0.4421 0.9924 0.148 Uiso 1 1 calc R U . . .
H46B H 0.0317 0.3938 0.9636 0.148 Uiso 1 1 calc R U . . .
H46C H 0.0472 0.4746 0.9127 0.148 Uiso 1 1 calc R U . . .
C45 C 0.2939(11) 0.4618(5) 0.9114(5) 0.073(3) Uani 1 1 d . . . . .
H45A H 0.2934 0.4806 0.9465 0.110 Uiso 1 1 calc R U . . .
H45B H 0.2586 0.5010 0.8678 0.110 Uiso 1 1 calc R U . . .
H45C H 0.3801 0.4421 0.9045 0.110 Uiso 1 1 calc R U . . .
C80 C 0.0183(9) 0.2641(5) 0.4413(4) 0.055(2) Uani 1 1 d . . . . .
N13A N 0.0924(19) 0.3010(12) 0.3763(10) 0.094(6) Uani 0.5 1 d . . P . .
N13B N -0.1156(11) 0.1612(7) 0.6425(6) 0.040(3) Uani 0.5 1 d . . P . .
O20A O 0.2833(15) 0.4919(11) 0.3377(9) 0.127(8) Uani 0.60(3) 1 d . . P A 1
O20B O 0.286(2) 0.393(3) 0.3648(18) 0.19(3) Uani 0.40(3) 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 1.990(5) . ?
Co1 O1 1.996(5) . ?
Co1 N2 2.098(7) . ?
Co1 N3 2.129(7) . ?
Co1 N1 2.174(6) . ?
Co1 O7 2.271(6) . ?
N1 C18 1.473(10) . ?
N1 C11 1.479(10) . ?
N1 C12 1.497(10) . ?
O1 C1 1.352(8) . ?
O1 Co2 2.011(5) . ?
C1 C6 1.378(11) . ?
C1 C2 1.412(10) . ?
Co2 O8 2.100(6) . ?
Co2 O4 2.106(5) . ?
Co2 N6 2.131(7) . ?
Co2 N4 2.135(7) . ?
Co2 N5 2.141(7) . ?
O2 C37 1.359(8) . ?
O2 Co4 1.982(5) . ?
O2 Co3 2.011(5) . ?
N2 C17 1.340(11) . ?
N2 C13 1.342(10) . ?
C2 C3 1.379(11) . ?
C2 C11 1.500(11) . ?
N3 C23 1.342(13) . ?
N3 C19 1.370(12) . ?
Co3 O5 2.071(5) . ?
Co3 O10 2.100(7) . ?
Co3 N9 2.127(7) . ?
Co3 N7 2.151(7) . ?
Co3 N8 2.174(7) . ?
O3 C73 1.240(10) . ?
C3 C4 1.367(12) . ?
C3 H3 0.9500 . ?
Co4 O6 2.020(7) . ?
Co4 N11 2.043(9) . ?
Co4 N12 2.068(7) . ?
Co4 N10 2.172(8) . ?
Co4 O11 2.275(9) . ?
N4 C31 1.467(10) . ?
N4 C25 1.481(10) . ?
N4 C24 1.485(10) . ?
O4 C73 1.280(9) . ?
C4 C5 1.383(12) . ?
C4 C7 1.552(11) . ?
C5 C6 1.404(10) . ?
C5 H5 0.9500 . ?
O5 C74 1.235(10) . ?
N5 C26 1.322(11) . ?
N5 C30 1.351(11) . ?
C6 C24 1.516(11) . ?
O6 C74 1.247(11) . ?
N6 C32 1.324(12) . ?
N6 C36 1.351(12) . ?
C7 C10 1.516(15) . ?
C7 C9 1.522(13) . ?
C7 C8 1.542(17) . ?
O7 N14 1.259(9) . ?
N7 C67 1.457(11) . ?
N7 C61 1.475(10) . ?
N7 C60 1.483(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O8 N14 1.259(9) . ?
N8 C66 1.333(11) . ?
N8 C62 1.349(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
O9 N14 1.249(9) . ?
N9 C68 1.335(14) . ?
N9 C72 1.342(14) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
O10 N15 1.283(12) . ?
N10 C48 1.472(12) . ?
N10 C47 1.482(12) . ?
N10 C54 1.487(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
O11 N15 1.143(12) . ?
N11 C49 1.279(17) . ?
N11 C53 1.362(16) . ?
C12 C13 1.497(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O12 N15 1.184(13) . ?
N12 C59 1.335(12) . ?
N12 C55 1.350(10) . ?
C14 C13 1.362(11) . ?
C14 C15 1.389(12) . ?
C14 H14 0.9500 . ?
O14 N16 1.112(15) . ?
O13 N16 1.217(13) . ?
C15 C16 1.370(13) . ?
C15 H15 0.9500 . ?
O15 N16 1.084(15) . ?
C16 C17 1.380(12) . ?
C16 H16 0.9500 . ?
O16 N17 1.303(13) . ?
C17 H17 0.9500 . ?
N17 O17 1.198(14) . ?
N17 O18 1.242(12) . ?
C18 C19 1.467(14) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.367(13) . ?
C20 C21 1.376(19) . ?
C20 H20 0.9500 . ?
C21 C22 1.375(19) . ?
C21 H21 0.9500 . ?
C22 C23 1.404(15) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.514(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.385(12) . ?
C27 C28 1.372(14) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(14) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.491(14) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.397(12) . ?
C34 C35 1.368(19) . ?
C34 C33 1.378(18) . ?
C34 H34 0.9500 . ?
C33 H33 0.9500 . ?
C36 C35 1.393(13) . ?
C36 H36 0.9500 . ?
C35 H35 0.9500 . ?
C37 C42 1.373(11) . ?
C37 C38 1.392(10) . ?
C39 C38 1.383(11) . ?
C39 C40 1.388(12) . ?
C39 H39 0.9500 . ?
C38 C47 1.555(12) . ?
C40 C41 1.388(12) . ?
C40 C43 1.543(10) . ?
C41 C42 1.407(10) . ?
C41 H41 0.9500 . ?
C42 C60 1.501(11) . ?
C43 C45 1.520(12) . ?
C43 C44 1.527(15) . ?
C43 C46 1.529(16) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C79 C78 1.395(12) . ?
C79 C80 1.406(11) . ?
C79 H79 0.9500 . ?
C78 C77 1.401(12) . ?
C78 C74 1.515(11) . ?
C77 C76 1.395(10) . ?
C77 N13B 1.406(14) . ?
C76 C75 1.386(12) . ?
C76 H76 0.9500 . ?
C75 C80 1.372(13) . ?
C75 C73 1.522(10) . ?
C72 C71 1.382(16) . ?
C72 H72 0.9500 . ?
C71 C70 1.37(3) . ?
C71 H71 0.9500 . ?
C70 C69 1.39(2) . ?
C70 H70 0.9500 . ?
C69 C68 1.389(13) . ?
C69 H69 0.9500 . ?
C68 C67 1.488(16) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C66 C65 1.401(14) . ?
C66 H66 0.9500 . ?
C65 C64 1.371(16) . ?
C65 H65 0.9500 . ?
C64 C63 1.366(14) . ?
C64 H64 0.9500 . ?
C63 C62 1.385(12) . ?
C63 H63 0.9500 . ?
C62 C61 1.497(12) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C59 C58 1.350(17) . ?
C59 H59 0.9500 . ?
C58 C57 1.395(19) . ?
C58 H58 0.9500 . ?
C57 C56 1.354(17) . ?
C57 H57 0.9500 . ?
C56 C55 1.369(13) . ?
C56 H56 0.9500 . ?
C55 C54 1.482(12) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C53 C52 1.40(2) . ?
C53 H53 0.9500 . ?
C52 C51 1.29(4) . ?
C52 H52 0.9500 . ?
C51 C50 1.37(3) . ?
C51 H51 0.9500 . ?
C50 C49 1.423(18) . ?
C50 H50 0.9500 . ?
C49 C48 1.556(19) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C80 N13A 1.54(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 O1 100.3(2) . . ?
O3 Co1 N2 98.6(3) . . ?
O1 Co1 N2 88.0(2) . . ?
O3 Co1 N3 93.7(3) . . ?
O1 Co1 N3 161.4(3) . . ?
N2 Co1 N3 101.9(3) . . ?
O3 Co1 N1 169.8(3) . . ?
O1 Co1 N1 89.8(2) . . ?
N2 Co1 N1 80.9(3) . . ?
N3 Co1 N1 76.5(3) . . ?
O3 Co1 O7 91.9(2) . . ?
O1 Co1 O7 84.7(2) . . ?
N2 Co1 O7 168.2(2) . . ?
N3 Co1 O7 82.7(3) . . ?
N1 Co1 O7 89.8(2) . . ?
C18 N1 C11 109.2(6) . . ?
C18 N1 C12 110.6(6) . . ?
C11 N1 C12 111.7(6) . . ?
C18 N1 Co1 108.0(5) . . ?
C11 N1 Co1 110.6(4) . . ?
C12 N1 Co1 106.6(5) . . ?
C1 O1 Co1 122.1(4) . . ?
C1 O1 Co2 120.4(4) . . ?
Co1 O1 Co2 117.4(2) . . ?
O1 C1 C6 121.0(7) . . ?
O1 C1 C2 120.1(7) . . ?
C6 C1 C2 118.9(6) . . ?
O1 Co2 O8 97.7(2) . . ?
O1 Co2 O4 90.7(2) . . ?
O8 Co2 O4 88.2(2) . . ?
O1 Co2 N6 86.6(2) . . ?
O8 Co2 N6 95.7(3) . . ?
O4 Co2 N6 175.6(3) . . ?
O1 Co2 N4 92.5(2) . . ?
O8 Co2 N4 168.9(2) . . ?
O4 Co2 N4 96.3(2) . . ?
N6 Co2 N4 80.3(3) . . ?
O1 Co2 N5 167.5(3) . . ?
O8 Co2 N5 92.5(3) . . ?
O4 Co2 N5 82.4(3) . . ?
N6 Co2 N5 99.6(3) . . ?
N4 Co2 N5 78.0(3) . . ?
C37 O2 Co4 120.7(5) . . ?
C37 O2 Co3 118.1(4) . . ?
Co4 O2 Co3 120.8(2) . . ?
C17 N2 C13 117.5(7) . . ?
C17 N2 Co1 124.4(6) . . ?
C13 N2 Co1 114.2(5) . . ?
C3 C2 C1 119.1(8) . . ?
C3 C2 C11 122.1(7) . . ?
C1 C2 C11 118.7(7) . . ?
C23 N3 C19 120.3(9) . . ?
C23 N3 Co1 123.6(8) . . ?
C19 N3 Co1 116.1(6) . . ?
O2 Co3 O5 92.4(2) . . ?
O2 Co3 O10 93.9(2) . . ?
O5 Co3 O10 90.7(3) . . ?
O2 Co3 N9 91.0(2) . . ?
O5 Co3 N9 175.8(3) . . ?
O10 Co3 N9 91.5(3) . . ?
O2 Co3 N7 92.0(2) . . ?
O5 Co3 N7 98.6(2) . . ?
O10 Co3 N7 168.7(3) . . ?
N9 Co3 N7 78.9(3) . . ?
O2 Co3 N8 166.4(3) . . ?
O5 Co3 N8 81.5(2) . . ?
O10 Co3 N8 98.2(3) . . ?
N9 Co3 N8 94.6(3) . . ?
N7 Co3 N8 77.1(3) . . ?
C73 O3 Co1 131.9(5) . . ?
C4 C3 C2 122.8(8) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
O2 Co4 O6 98.7(2) . . ?
O2 Co4 N11 160.9(4) . . ?
O6 Co4 N11 93.7(4) . . ?
O2 Co4 N12 94.1(2) . . ?
O6 Co4 N12 97.1(3) . . ?
N11 Co4 N12 98.7(3) . . ?
O2 Co4 N10 89.4(2) . . ?
O6 Co4 N10 171.7(3) . . ?
N11 Co4 N10 78.9(4) . . ?
N12 Co4 N10 80.6(3) . . ?
O2 Co4 O11 85.7(3) . . ?
O6 Co4 O11 89.4(4) . . ?
N11 Co4 O11 79.9(4) . . ?
N12 Co4 O11 173.5(4) . . ?
N10 Co4 O11 92.9(4) . . ?
C31 N4 C25 111.4(6) . . ?
C31 N4 C24 111.6(6) . . ?
C25 N4 C24 110.0(7) . . ?
C31 N4 Co2 108.7(6) . . ?
C25 N4 Co2 105.4(5) . . ?
C24 N4 Co2 109.5(5) . . ?
C73 O4 Co2 126.3(5) . . ?
C3 C4 C5 118.1(7) . . ?
C3 C4 C7 120.1(8) . . ?
C5 C4 C7 121.7(9) . . ?
C4 C5 C6 120.9(8) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C74 O5 Co3 137.1(6) . . ?
C26 N5 C30 118.1(8) . . ?
C26 N5 Co2 113.4(5) . . ?
C30 N5 Co2 128.0(7) . . ?
C1 C6 C5 120.2(7) . . ?
C1 C6 C24 120.3(7) . . ?
C5 C6 C24 119.5(7) . . ?
C74 O6 Co4 131.9(6) . . ?
C32 N6 C36 120.5(8) . . ?
C32 N6 Co2 113.1(6) . . ?
C36 N6 Co2 124.6(7) . . ?
C10 C7 C9 110.6(10) . . ?
C10 C7 C8 109.9(10) . . ?
C9 C7 C8 106.9(9) . . ?
C10 C7 C4 108.6(8) . . ?
C9 C7 C4 108.5(7) . . ?
C8 C7 C4 112.4(9) . . ?
N14 O7 Co1 130.1(5) . . ?
C67 N7 C61 109.0(7) . . ?
C67 N7 C60 111.5(6) . . ?
C61 N7 C60 112.2(7) . . ?
C67 N7 Co3 109.8(6) . . ?
C61 N7 Co3 104.6(5) . . ?
C60 N7 Co3 109.5(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N14 O8 Co2 128.1(5) . . ?
C66 N8 C62 118.9(8) . . ?
C66 N8 Co3 128.6(7) . . ?
C62 N8 Co3 112.4(5) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C68 N9 C72 121.3(10) . . ?
C68 N9 Co3 115.0(7) . . ?
C72 N9 Co3 122.8(9) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N15 O10 Co3 123.9(5) . . ?
C48 N10 C47 110.2(8) . . ?
C48 N10 C54 111.0(8) . . ?
C47 N10 C54 110.8(7) . . ?
C48 N10 Co4 104.4(7) . . ?
C47 N10 Co4 112.0(5) . . ?
C54 N10 Co4 108.1(5) . . ?
N1 C11 C2 112.3(6) . . ?
N1 C11 H11A 109.1 . . ?
C2 C11 H11A 109.1 . . ?
N1 C11 H11B 109.1 . . ?
C2 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
N15 O11 Co4 131.7(8) . . ?
C49 N11 C53 114.3(11) . . ?
C49 N11 Co4 118.0(9) . . ?
C53 N11 Co4 127.6(11) . . ?
N1 C12 C13 112.3(6) . . ?
N1 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
N1 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C59 N12 C55 117.8(8) . . ?
C59 N12 Co4 125.7(7) . . ?
C55 N12 Co4 115.9(6) . . ?
C13 C14 C15 119.4(8) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
O9 N14 O7 119.0(7) . . ?
O9 N14 O8 118.0(8) . . ?
O7 N14 O8 123.0(7) . . ?
N2 C13 C14 123.2(8) . . ?
N2 C13 C12 115.0(7) . . ?
C14 C13 C12 121.7(7) . . ?
C16 C15 C14 117.6(8) . . ?
C16 C15 H15 121.2 . . ?
C14 C15 H15 121.2 . . ?
O11 N15 O12 115.0(13) . . ?
O11 N15 O10 126.5(12) . . ?
O12 N15 O10 118.6(12) . . ?
C15 C16 C17 120.1(8) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
O15 N16 O14 113.1(16) . . ?
O15 N16 O13 122.1(16) . . ?
O14 N16 O13 124.7(15) . . ?
N2 C17 C16 122.2(8) . . ?
N2 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
O17 N17 O18 121.8(13) . . ?
O17 N17 O16 121.4(11) . . ?
O18 N17 O16 116.7(14) . . ?
C19 C18 N1 111.3(8) . . ?
C19 C18 H18A 109.4 . . ?
N1 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
N1 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 N3 121.1(11) . . ?
C20 C19 C18 124.1(11) . . ?
N3 C19 C18 114.7(8) . . ?
C19 C20 C21 119.3(13) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 120.0(12) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 119.4(12) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
N3 C23 C22 119.9(12) . . ?
N3 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
N4 C24 C6 111.5(7) . . ?
N4 C24 H24A 109.3 . . ?
C6 C24 H24A 109.3 . . ?
N4 C24 H24B 109.3 . . ?
C6 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
N4 C25 C26 110.1(7) . . ?
N4 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
N4 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.2 . . ?
N5 C26 C27 123.0(9) . . ?
N5 C26 C25 116.1(7) . . ?
C27 C26 C25 120.8(9) . . ?
C28 C27 C26 119.3(10) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C29 117.9(10) . . ?
C27 C28 H28 121.0 . . ?
C29 C28 H28 121.0 . . ?
C30 C29 C28 119.8(10) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
N5 C30 C29 121.8(11) . . ?
N5 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
N4 C31 C32 112.2(7) . . ?
N4 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
N4 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
N6 C32 C33 120.9(10) . . ?
N6 C32 C31 117.3(7) . . ?
C33 C32 C31 121.8(10) . . ?
C35 C34 C33 119.7(10) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C33 C32 119.1(12) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
N6 C36 C35 120.7(12) . . ?
N6 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C34 C35 C36 119.1(12) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
O2 C37 C42 121.0(6) . . ?
O2 C37 C38 119.9(7) . . ?
C42 C37 C38 119.0(7) . . ?
C38 C39 C40 121.6(8) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C39 C38 C37 120.5(8) . . ?
C39 C38 C47 121.4(7) . . ?
C37 C38 C47 118.0(7) . . ?
C39 C40 C41 117.0(7) . . ?
C39 C40 C43 120.4(8) . . ?
C41 C40 C43 122.6(8) . . ?
C40 C41 C42 121.8(8) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 H41 119.1 . . ?
C37 C42 C41 119.6(7) . . ?
C37 C42 C60 119.5(7) . . ?
C41 C42 C60 120.8(7) . . ?
C45 C43 C44 107.8(9) . . ?
C45 C43 C46 109.8(9) . . ?
C44 C43 C46 110.1(10) . . ?
C45 C43 C40 110.0(7) . . ?
C44 C43 C40 107.1(8) . . ?
C46 C43 C40 111.8(8) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C78 C79 C80 121.1(9) . . ?
C78 C79 H79 119.5 . . ?
C80 C79 H79 119.5 . . ?
C79 C78 C77 120.1(7) . . ?
C79 C78 C74 118.1(8) . . ?
C77 C78 C74 121.8(8) . . ?
C76 C77 C78 117.6(8) . . ?
C76 C77 N13B 116.0(9) . . ?
C78 C77 N13B 126.2(8) . . ?
C75 C76 C77 122.2(9) . . ?
C75 C76 H76 118.9 . . ?
C77 C76 H76 118.9 . . ?
C80 C75 C76 120.3(7) . . ?
C80 C75 C73 120.8(8) . . ?
C76 C75 C73 118.7(8) . . ?
O5 C74 O6 125.2(8) . . ?
O5 C74 C78 118.3(8) . . ?
O6 C74 C78 116.5(8) . . ?
O3 C73 O4 126.7(7) . . ?
O3 C73 C75 118.1(7) . . ?
O4 C73 C75 115.1(8) . . ?
N9 C72 C71 121.8(15) . . ?
N9 C72 H72 119.1 . . ?
C71 C72 H72 119.1 . . ?
C70 C71 C72 117.4(16) . . ?
C70 C71 H71 121.3 . . ?
C72 C71 H71 121.3 . . ?
C71 C70 C69 121.0(12) . . ?
C71 C70 H70 119.5 . . ?
C69 C70 H70 119.5 . . ?
C68 C69 C70 118.9(16) . . ?
C68 C69 H69 120.6 . . ?
C70 C69 H69 120.6 . . ?
N9 C68 C69 119.5(14) . . ?
N9 C68 C67 116.1(8) . . ?
C69 C68 C67 124.2(13) . . ?
N7 C67 C68 112.4(8) . . ?
N7 C67 H67A 109.1 . . ?
C68 C67 H67A 109.1 . . ?
N7 C67 H67B 109.1 . . ?
C68 C67 H67B 109.1 . . ?
H67A C67 H67B 107.9 . . ?
N8 C66 C65 121.9(11) . . ?
N8 C66 H66 119.0 . . ?
C65 C66 H66 119.0 . . ?
C64 C65 C66 119.0(10) . . ?
C64 C65 H65 120.5 . . ?
C66 C65 H65 120.5 . . ?
C63 C64 C65 118.7(10) . . ?
C63 C64 H64 120.6 . . ?
C65 C64 H64 120.6 . . ?
C64 C63 C62 120.4(11) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
N8 C62 C63 121.0(9) . . ?
N8 C62 C61 115.5(7) . . ?
C63 C62 C61 123.5(9) . . ?
N7 C61 C62 110.1(7) . . ?
N7 C61 H61A 109.6 . . ?
C62 C61 H61A 109.6 . . ?
N7 C61 H61B 109.6 . . ?
C62 C61 H61B 109.6 . . ?
H61A C61 H61B 108.2 . . ?
N7 C60 C42 110.7(7) . . ?
N7 C60 H60A 109.5 . . ?
C42 C60 H60A 109.5 . . ?
N7 C60 H60B 109.5 . . ?
C42 C60 H60B 109.5 . . ?
H60A C60 H60B 108.1 . . ?
N12 C59 C58 124.2(11) . . ?
N12 C59 H59 117.9 . . ?
C58 C59 H59 117.9 . . ?
C59 C58 C57 117.6(12) . . ?
C59 C58 H58 121.2 . . ?
C57 C58 H58 121.2 . . ?
C56 C57 C58 118.9(12) . . ?
C56 C57 H57 120.6 . . ?
C58 C57 H57 120.6 . . ?
C57 C56 C55 120.5(11) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
N12 C55 C56 120.9(8) . . ?
N12 C55 C54 116.8(7) . . ?
C56 C55 C54 122.2(8) . . ?
C55 C54 N10 113.7(7) . . ?
C55 C54 H54A 108.8 . . ?
N10 C54 H54A 108.8 . . ?
C55 C54 H54B 108.8 . . ?
N10 C54 H54B 108.8 . . ?
H54A C54 H54B 107.7 . . ?
N11 C53 C52 120.6(19) . . ?
N11 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C51 C52 C53 123(3) . . ?
C51 C52 H52 118.4 . . ?
C53 C52 H52 118.4 . . ?
C52 C51 C50 119(2) . . ?
C52 C51 H51 120.7 . . ?
C50 C51 H51 120.7 . . ?
C51 C50 C49 115(2) . . ?
C51 C50 H50 122.3 . . ?
C49 C50 H50 122.3 . . ?
N11 C49 C50 127.9(17) . . ?
N11 C49 C48 114.5(9) . . ?
C50 C49 C48 117.5(16) . . ?
N10 C48 C49 109.8(10) . . ?
N10 C48 H48A 109.7 . . ?
C49 C48 H48A 109.7 . . ?
N10 C48 H48B 109.7 . . ?
C49 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
N10 C47 C38 112.3(7) . . ?
N10 C47 H47A 109.1 . . ?
C38 C47 H47A 109.1 . . ?
N10 C47 H47B 109.1 . . ?
C38 C47 H47B 109.1 . . ?
H47A C47 H47B 107.9 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C75 C80 C79 118.7(8) . . ?
C75 C80 N13A 133.3(10) . . ?
C79 C80 N13A 107.7(11) . . ?

_refine_diff_density_max         2.417
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.121

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1006439'
#######################################################################
#
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
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#  data retrieval see:
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data_publication_text

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H80 Co4 N13 O10, 4(N O3), 7(H2O)'
_chemical_formula_sum            'C80 H97 Co4 N17 O29'
_chemical_formula_weight         1996.48

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1905(13)
_cell_length_b                   21.156(3)
_cell_length_c                   22.015(3)
_cell_angle_alpha                115.123(4)
_cell_angle_beta                 92.484(5)
_cell_angle_gamma                99.306(5)
_cell_volume                     4207.3(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(2)
_cell_measurement_reflns_used    9832

_cell_measurement_theta_min      2.40

_cell_measurement_theta_max      25.01


_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_F_000             2038
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.869
_shelx_estimated_absorpt_T_min   0.739
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6290
_exptl_absorpt_correction_T_max  0.7452

_exptl_absorpt_process_details   'SADABS v2008/1 (Sheldrick, 2008)'

_exptl_special_details           
; 
? 
;

_diffrn_ambient_temperature      150.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed-tube'
_diffrn_measurement_device_type  'Bruker-Nonius X8APEX-II CCD'
_diffrn_measurement_method       'thin-slice ω and φ scans'
_diffrn_detector_area_resol_mean 9.1
_diffrn_reflns_number            40936
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.060
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.934
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.934

_reflns_number_total             14235
_reflns_number_gt                9251
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
Reflections were merged by SHELXL according to the crystal 
class for the calculation of statistics and refinement. 
 
_reflns_Friedel_fraction is defined as the number of unique 
Friedel pairs measured divided by the number that would be 
possible theoretically, ignoring centric projections and 
systematic absences. 
;

_computing_data_collection       'APEX2 v.2010.1-2 (Bruker Nonius, 2010)'
_computing_cell_refinement       'SAINT v.7.68a (Bruker, 2010)'
_computing_data_reduction        'SAINT v.7.68a (Bruker, 2010)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Mercury 3.11 (Macrae at al., 2008) and POV-RAY (Cason, 2004)
;
_computing_publication_material  'SHELX-2013 (Sheldrick, 2008)'

_refine_special_details          
; 
? 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/[σ²(Fo²)+(0.1276P)²+38.5120P] 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         14235
_refine_ls_number_parameters     1168
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.1525
_refine_ls_R_factor_gt           0.1007
_refine_ls_wR_factor_ref         0.2960
_refine_ls_wR_factor_gt          0.2604
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.69833(13) 0.34321(7) 0.32396(6) 0.0331(3) Uani 1 1 d . . . . .
O1 O 0.6548(6) 0.2478(3) 0.2562(3) 0.0341(15) Uani 1 1 d . . . . .
N1 N 0.6137(8) 0.3834(4) 0.2706(4) 0.0362(19) Uani 1 1 d . . . . .
C1 C 0.5486(9) 0.2208(5) 0.2063(4) 0.030(2) Uani 1 1 d . . . . .
Co2 Co 0.80449(13) 0.20298(7) 0.23774(6) 0.0362(4) Uani 1 1 d . . . . .
O2 O 1.2209(5) 0.2473(3) 0.7343(3) 0.0273(13) Uani 1 1 d . . . . .
N2 N 0.5200(8) 0.3310(4) 0.3540(4) 0.0338(18) Uani 1 1 d . . . . .
C2 C 0.5061(9) 0.2644(5) 0.1785(5) 0.033(2) Uani 1 1 d . . . . .
Co3 Co 1.05505(11) 0.27721(6) 0.75129(6) 0.0260(3) Uani 1 1 d . . . . .
O3 O 0.7757(6) 0.3150(4) 0.3881(3) 0.0355(15) Uani 1 1 d . . . . .
N3 N 0.7568(8) 0.4408(4) 0.3873(4) 0.043(2) Uani 1 1 d . . . . .
C3 C 0.4007(9) 0.2326(5) 0.1264(4) 0.032(2) Uani 1 1 d . . . . .
H3 H 0.3701 0.2611 0.1072 0.038 Uiso 1 1 calc R U . . .
Co4 Co 1.20588(12) 0.15946(6) 0.65514(6) 0.0299(3) Uani 1 1 d . . . . .
O4 O 0.8113(6) 0.2052(3) 0.3252(3) 0.0351(15) Uani 1 1 d . . . . .
N4 N 0.6870(8) 0.1051(4) 0.1949(4) 0.0379(19) Uani 1 1 d . . . . .
C4 C 0.3368(9) 0.1610(5) 0.1003(5) 0.034(2) Uani 1 1 d . . . . .
O5 O 1.0622(6) 0.2964(3) 0.6733(3) 0.0287(14) Uani 1 1 d . . . . .
N5 N 0.9422(9) 0.1489(5) 0.2273(4) 0.047(2) Uani 1 1 d . . . . .
C5 C 0.3853(9) 0.1202(5) 0.1293(5) 0.034(2) Uani 1 1 d . . . . .
H5 H 0.3469 0.0710 0.1120 0.041 Uiso 1 1 calc R U . . .
O6 O 1.1266(6) 0.1982(3) 0.6003(3) 0.0330(15) Uani 1 1 d . . . . .
N6 N 0.7979(8) 0.1953(5) 0.1477(4) 0.039(2) Uani 1 1 d . . . . .
C6 C 0.4873(10) 0.1502(5) 0.1824(5) 0.037(2) Uani 1 1 d . . . . .
O7 O 0.8539(6) 0.3474(4) 0.2823(3) 0.0383(16) Uani 1 1 d . . . . .
N7 N 1.1489(7) 0.3772(4) 0.8139(3) 0.0260(16) Uani 1 1 d . . . . .
C7 C 0.2245(10) 0.1287(6) 0.0421(5) 0.039(2) Uani 1 1 d . . . . .
N8 N 0.9009(7) 0.3191(4) 0.7652(3) 0.0275(16) Uani 1 1 d . . . . .
O8 O 0.9211(6) 0.2923(4) 0.2782(3) 0.0438(17) Uani 1 1 d . . . . .
C8 C 0.1768(12) 0.0481(6) 0.0191(6) 0.058(3) Uani 1 1 d . . . . .
H8A H 0.0978 0.0303 -0.0148 0.088 Uiso 1 1 calc R U . . .
H8B H 0.1536 0.0396 0.0582 0.088 Uiso 1 1 calc R U . . .
H8C H 0.2486 0.0231 -0.0005 0.088 Uiso 1 1 calc R U . . .
O9 O 0.9609(6) 0.1861(3) 0.6922(3) 0.0374(16) Uani 1 1 d . . . . .
N9 N 1.0431(7) 0.2622(4) 0.8305(4) 0.0324(18) Uani 1 1 d . . . . .
C9 C 0.1048(10) 0.1646(6) 0.0646(5) 0.045(3) Uani 1 1 d . . . . .
H9A H 0.0336 0.1456 0.0264 0.068 Uiso 1 1 calc R U . . .
H9B H 0.1329 0.2161 0.0802 0.068 Uiso 1 1 calc R U . . .
H9C H 0.0711 0.1551 0.1015 0.068 Uiso 1 1 calc R U . . .
N10 N 1.2924(7) 0.1102(4) 0.6989(4) 0.0331(18) Uani 1 1 d . . . . .
O10 O 1.0423(6) 0.1342(3) 0.6821(3) 0.0369(15) Uani 1 1 d . . . . .
C10 C 0.2740(11) 0.1407(7) -0.0181(5) 0.055(3) Uani 1 1 d . . . . .
H10A H 0.2017 0.1198 -0.0559 0.082 Uiso 1 1 calc R U . . .
H10B H 0.3511 0.1180 -0.0321 0.082 Uiso 1 1 calc R U . . .
H10C H 0.3005 0.1920 -0.0045 0.082 Uiso 1 1 calc R U . . .
O11 O 0.554(2) 0.6413(9) 0.4290(8) 0.214(6) Uani 1 1 d D U . . .
N11 N 1.1820(7) 0.0691(4) 0.5772(4) 0.038(2) Uani 1 1 d . . . . .
C11 C 0.5885(10) 0.3366(5) 0.1964(4) 0.036(2) Uani 1 1 d . . . . .
H11A H 0.6756 0.3309 0.1786 0.043 Uiso 1 1 calc R U . . .
H11B H 0.5420 0.3601 0.1740 0.043 Uiso 1 1 calc R U . . .
O12 O 0.663(2) 0.6427(10) 0.3452(8) 0.214(6) Uani 1 1 d D U . . .
N12 N 1.3858(7) 0.1839(4) 0.6309(4) 0.0315(17) Uani 1 1 d . . . . .
C12 C 0.4844(10) 0.4026(5) 0.2974(5) 0.039(2) Uani 1 1 d . . . . .
H12A H 0.5013 0.4536 0.3299 0.047 Uiso 1 1 calc R U . . .
H12B H 0.4183 0.3952 0.2595 0.047 Uiso 1 1 calc R U . . .
O13 O 0.478(2) 0.5645(10) 0.3229(9) 0.214(6) Uani 1 1 d D U . . .
C13 C 0.4279(10) 0.3585(5) 0.3315(5) 0.034(2) Uani 1 1 d . . . . .
O14 O 0.429(2) 0.1267(11) 0.3818(10) 0.236(13) Uani 1 1 d D . . . .
N14 N 0.5634(19) 0.6142(9) 0.3659(8) 0.214(6) Uani 1 1 d D U . . .
C14 C 0.2971(10) 0.3477(6) 0.3414(6) 0.046(3) Uani 1 1 d . . . . .
H14 H 0.2344 0.3664 0.3241 0.056 Uiso 1 1 calc R U . . .
O15 O 0.538(2) 0.0540(9) 0.3407(9) 0.191(10) Uani 1 1 d D . . . .
N15 N 0.5245(12) 0.1080(8) 0.3784(6) 0.092(5) Uani 1 1 d D . . . .
C15 C 0.2561(12) 0.3094(6) 0.3767(6) 0.052(3) Uani 1 1 d . . . . .
H15 H 0.1654 0.3027 0.3851 0.063 Uiso 1 1 calc R U . . .
O16 O 0.620(2) 0.1485(13) 0.4033(11) 0.289(18) Uani 1 1 d D . . . .
N16 N 0.3851(12) 0.9207(6) 0.1514(7) 0.071(3) Uani 1 1 d . . . . .
C16 C 0.3465(11) 0.2812(6) 0.3995(5) 0.050(3) Uani 1 1 d . . . . .
H16 H 0.3195 0.2539 0.4233 0.060 Uiso 1 1 calc R U . . .
O17 O 0.3591(12) 0.8875(6) 0.1863(9) 0.136(6) Uani 1 1 d . . . . .
N17 N 0.3600(14) 0.4318(7) 0.1179(6) 0.077(3) Uani 1 1 d . . . . .
C17 C 0.4768(10) 0.2927(5) 0.3877(5) 0.038(2) Uani 1 1 d . . . . .
H17 H 0.5395 0.2729 0.4039 0.046 Uiso 1 1 calc R U . . .
O18 O 0.4927(11) 0.9218(6) 0.1304(6) 0.102(4) Uani 1 1 d . . . . .
C18 C 0.7102(11) 0.4519(5) 0.2846(5) 0.043(2) Uani 1 1 d . . . . .
H18A H 0.7865 0.4414 0.2580 0.051 Uiso 1 1 calc R U . . .
H18B H 0.6643 0.4832 0.2720 0.051 Uiso 1 1 calc R U . . .
N13B N 0.8768(17) 0.3460(9) 0.6222(8) 0.042(4) Uani 0.5 1 d . . P . .
N13A N 1.011(2) 0.1671(14) 0.3766(11) 0.079(7) Uani 0.5 1 d . . P . .
O19 O 0.2989(9) 0.9504(5) 0.1394(5) 0.071(3) Uani 1 1 d . . . . .
C19 C 0.7587(10) 0.4873(5) 0.3583(5) 0.045(3) Uani 1 1 d . . . . .
O20 O 0.4730(10) 0.4644(5) 0.1643(6) 0.084(3) Uani 1 1 d . . . . .
C20 C 0.8064(12) 0.5591(6) 0.3967(6) 0.056(3) Uani 1 1 d . . . . .
H20 H 0.8115 0.5907 0.3761 0.068 Uiso 1 1 calc R U . . .
O21 O 0.3250(10) 0.4620(5) 0.0812(5) 0.084(3) Uani 1 1 d . . . . .
C21 C 0.8464(12) 0.5849(6) 0.4644(6) 0.058(3) Uani 1 1 d . . . . .
H21 H 0.8760 0.6346 0.4914 0.069 Uiso 1 1 calc R U . . .
O22 O 0.2878(10) 0.3754(5) 0.1135(5) 0.080(3) Uani 1 1 d . . . . .
C22 C 0.8436(11) 0.5381(6) 0.4931(6) 0.052(3) Uani 1 1 d . . . . .
H22 H 0.8739 0.5552 0.5397 0.063 Uiso 1 1 calc R U . . .
O23 O 0.0492(10) 0.4787(5) 0.0498(5) 0.087(3) Uani 1 1 d . . . . .
C23 C 0.7957(10) 0.4658(6) 0.4530(5) 0.047(3) Uani 1 1 d . . . . .
H23 H 0.7906 0.4336 0.4729 0.056 Uiso 1 1 calc R U . . .
O24 O 0.0274(17) 0.3918(7) 0.1216(7) 0.171(7) Uani 1 1 d . . . . .
C24 C 0.5479(10) 0.1065(5) 0.2120(5) 0.040(2) Uani 1 1 d . . . . .
H24A H 0.5484 0.1283 0.2617 0.048 Uiso 1 1 calc R U . . .
H24B H 0.4942 0.0574 0.1929 0.048 Uiso 1 1 calc R U . . .
O25 O 0.261(2) 0.5415(9) 0.3868(11) 0.198(8) Uani 1 1 d . . . . .
C25 C 0.7523(11) 0.0626(6) 0.2218(6) 0.050(3) Uani 1 1 d . . . . .
H25A H 0.7201 0.0111 0.1927 0.060 Uiso 1 1 calc R U . . .
H25B H 0.7308 0.0733 0.2682 0.060 Uiso 1 1 calc R U . . .
O26 O 0.215(3) -0.0432(7) 0.2914(7) 0.230(12) Uani 1 1 d . . . . .
C26 C 0.9025(12) 0.0830(7) 0.2224(5) 0.052(3) Uani 1 1 d . . . . .
O27 O 0.0496(15) 0.4475(7) 0.2735(11) 0.187(9) Uani 1 1 d . . . . .
C27 C 0.9953(15) 0.0429(9) 0.2221(6) 0.075(4) Uani 1 1 d . . . . .
H27 H 0.9667 -0.0046 0.2163 0.090 Uiso 1 1 calc R U . . .
O28 O 0.201(2) 0.0941(14) 0.3856(9) 0.217(10) Uani 1 1 d . . . . .
C28 C 1.1328(18) 0.0716(12) 0.2304(8) 0.098(6) Uani 1 1 d . . . . .
H28 H 1.1985 0.0445 0.2306 0.118 Uiso 1 1 calc R U . . .
O29 O 0.4663(18) 0.5291(9) 0.4601(9) 0.198(9) Uani 1 1 d . . . . .
C29 C 1.1688(14) 0.1403(10) 0.2383(7) 0.086(5) Uani 1 1 d . . . . .
H29 H 1.2609 0.1623 0.2470 0.103 Uiso 1 1 calc R U . . .
C30 C 1.0742(12) 0.1771(8) 0.2337(5) 0.059(3) Uani 1 1 d . . . . .
H30 H 1.1008 0.2229 0.2350 0.071 Uiso 1 1 calc R U . . .
C31 C 0.6904(11) 0.0748(6) 0.1198(5) 0.045(3) Uani 1 1 d . . . . .
H31A H 0.7581 0.0442 0.1070 0.055 Uiso 1 1 calc R U . . .
H31B H 0.6019 0.0449 0.0961 0.055 Uiso 1 1 calc R U . . .
C32 C 0.7244(10) 0.1338(6) 0.0989(5) 0.040(2) Uani 1 1 d . . . . .
C33 C 0.6953(12) 0.1243(7) 0.0329(5) 0.053(3) Uani 1 1 d . . . . .
H33 H 0.6427 0.0812 -0.0009 0.064 Uiso 1 1 calc R U . . .
C34 C 0.7470(11) 0.1811(7) 0.0184(5) 0.049(3) Uani 1 1 d . . . . .
H34 H 0.7274 0.1769 -0.0259 0.058 Uiso 1 1 calc R U . . .
C35 C 0.8252(10) 0.2427(7) 0.0668(5) 0.048(3) Uani 1 1 d . . . . .
H35 H 0.8633 0.2802 0.0560 0.058 Uiso 1 1 calc R U . . .
C36 C 0.8476(10) 0.2491(6) 0.1321(5) 0.042(2) Uani 1 1 d . . . . .
H36 H 0.8988 0.2922 0.1665 0.050 Uiso 1 1 calc R U . . .
C37 C 1.3180(8) 0.2696(5) 0.7888(4) 0.0221(18) Uani 1 1 d . . . . .
C38 C 1.3612(8) 0.3424(4) 0.8257(4) 0.0244(18) Uani 1 1 d . . . . .
C39 C 1.4566(8) 0.3669(5) 0.8816(4) 0.0252(19) Uani 1 1 d . . . . .
H39 H 1.4864 0.4168 0.9073 0.030 Uiso 1 1 calc R U . . .
C40 C 1.5112(8) 0.3207(5) 0.9017(4) 0.028(2) Uani 1 1 d . . . . .
C41 C 1.4607(8) 0.2481(5) 0.8634(4) 0.029(2) Uani 1 1 d . . . . .
H41 H 1.4945 0.2155 0.8761 0.035 Uiso 1 1 calc R U . . .
C42 C 1.3634(9) 0.2207(5) 0.8075(4) 0.028(2) Uani 1 1 d . . . . .
C43 C 1.6178(9) 0.3470(5) 0.9630(4) 0.034(2) Uani 1 1 d . . . . .
C44 C 1.6478(10) 0.4276(6) 1.0032(5) 0.044(3) Uani 1 1 d . . . . .
H44A H 1.7145 0.4413 1.0424 0.066 Uiso 1 1 calc R U . . .
H44B H 1.5653 0.4438 1.0188 0.066 Uiso 1 1 calc R U . . .
H44C H 1.6830 0.4495 0.9745 0.066 Uiso 1 1 calc R U . . .
C45 C 1.5647(10) 0.3149(6) 1.0111(5) 0.044(3) Uani 1 1 d . . . . .
H45A H 1.6301 0.3328 1.0516 0.065 Uiso 1 1 calc R U . . .
H45B H 1.5512 0.2628 0.9878 0.065 Uiso 1 1 calc R U . . .
H45C H 1.4793 0.3288 1.0244 0.065 Uiso 1 1 calc R U . . .
C46 C 1.7470(9) 0.3224(6) 0.9385(5) 0.040(2) Uani 1 1 d . . . . .
H46A H 1.8134 0.3357 0.9776 0.060 Uiso 1 1 calc R U . . .
H46B H 1.7823 0.3452 0.9105 0.060 Uiso 1 1 calc R U . . .
H46C H 1.7280 0.2705 0.9119 0.060 Uiso 1 1 calc R U . . .
C47 C 1.2934(8) 0.3908(4) 0.8062(4) 0.0273(19) Uani 1 1 d . . . . .
H47A H 1.3347 0.4413 0.8357 0.033 Uiso 1 1 calc R U . . .
H47B H 1.3041 0.3812 0.7588 0.033 Uiso 1 1 calc R U . . .
C48 C 1.0732(9) 0.4225(5) 0.7954(5) 0.035(2) Uani 1 1 d . . . . .
H48A H 1.1018 0.4247 0.7538 0.042 Uiso 1 1 calc R U . . .
H48B H 1.0901 0.4715 0.8323 0.042 Uiso 1 1 calc R U . . .
C49 C 0.9258(9) 0.3890(5) 0.7837(4) 0.031(2) Uani 1 1 d . . . . .
C50 C 0.8231(9) 0.4257(5) 0.7904(5) 0.039(2) Uani 1 1 d . . . . .
H50 H 0.8425 0.4756 0.8036 0.047 Uiso 1 1 calc R U . . .
C51 C 0.6908(9) 0.3893(6) 0.7776(5) 0.041(2) Uani 1 1 d . . . . .
H51 H 0.6191 0.4139 0.7814 0.049 Uiso 1 1 calc R U . . .
C52 C 0.6652(9) 0.3178(6) 0.7594(5) 0.039(2) Uani 1 1 d . . . . .
H52 H 0.5758 0.2918 0.7507 0.047 Uiso 1 1 calc R U . . .
C53 C 0.7731(9) 0.2838(5) 0.7540(5) 0.037(2) Uani 1 1 d . . . . .
H53 H 0.7561 0.2342 0.7421 0.044 Uiso 1 1 calc R U . . .
C54 C 1.1299(9) 0.3883(5) 0.8845(4) 0.035(2) Uani 1 1 d . . . . .
H54A H 1.0555 0.4139 0.8995 0.042 Uiso 1 1 calc R U . . .
H54B H 1.2124 0.4180 0.9153 0.042 Uiso 1 1 calc R U . . .
C55 C 1.0988(9) 0.3180(6) 0.8887(5) 0.037(2) Uani 1 1 d . . . . .
C56 C 1.1116(10) 0.3128(7) 0.9489(5) 0.051(3) Uani 1 1 d . . . . .
H56 H 1.1555 0.3522 0.9893 0.061 Uiso 1 1 calc R U . . .
C57 C 1.0574(13) 0.2472(8) 0.9481(7) 0.063(4) Uani 1 1 d . . . . .
H57 H 1.0647 0.2414 0.9886 0.075 Uiso 1 1 calc R U . . .
C58 C 0.9946(12) 0.1918(7) 0.8895(7) 0.057(3) Uani 1 1 d . . . . .
H58 H 0.9540 0.1480 0.8893 0.068 Uiso 1 1 calc R U . . .
C59 C 0.9901(9) 0.1997(6) 0.8306(6) 0.046(3) Uani 1 1 d . . . . .
H59 H 0.9490 0.1605 0.7894 0.055 Uiso 1 1 calc R U . . .
C60 C 1.2953(10) 0.1436(5) 0.7741(5) 0.037(2) Uani 1 1 d . . . . .
H60A H 1.3423 0.1170 0.7927 0.044 Uiso 1 1 calc R U . . .
H60B H 1.2021 0.1395 0.7852 0.044 Uiso 1 1 calc R U . . .
C61 C 1.2087(10) 0.0362(5) 0.6683(6) 0.045(3) Uani 1 1 d . . . . .
H61A H 1.1223 0.0359 0.6872 0.054 Uiso 1 1 calc R U . . .
H61B H 1.2563 0.0034 0.6776 0.054 Uiso 1 1 calc R U . . .
C62 C 1.1856(9) 0.0139(5) 0.5929(5) 0.044(3) Uani 1 1 d . . . . .
C63 C 1.1688(10) -0.0548(5) 0.5435(6) 0.051(3) Uani 1 1 d . . . . .
H63 H 1.1707 -0.0930 0.5551 0.061 Uiso 1 1 calc R U . . .
C64 C 1.1494(10) -0.0672(7) 0.4773(6) 0.063(4) Uani 1 1 d . . . . .
H64 H 1.1343 -0.1146 0.4425 0.076 Uiso 1 1 calc R U . . .
C65 C 1.1518(10) -0.0107(6) 0.4607(6) 0.048(3) Uani 1 1 d . . . . .
H65 H 1.1424 -0.0183 0.4148 0.058 Uiso 1 1 calc R U . . .
C66 C 1.1681(10) 0.0562(6) 0.5123(5) 0.042(3) Uani 1 1 d . . . . .
H66 H 1.1696 0.0952 0.5015 0.051 Uiso 1 1 calc R U . . .
C67 C 1.4346(9) 0.1068(5) 0.6804(5) 0.038(2) Uani 1 1 d . . . . .
H67A H 1.4981 0.1263 0.7223 0.045 Uiso 1 1 calc R U . . .
H67B H 1.4408 0.0565 0.6535 0.045 Uiso 1 1 calc R U . . .
C68 C 1.4738(9) 0.1476(5) 0.6409(5) 0.035(2) Uani 1 1 d . . . . .
C69 C 1.5966(11) 0.1474(6) 0.6148(5) 0.049(3) Uani 1 1 d . . . . .
H69 H 1.6580 0.1211 0.6218 0.058 Uiso 1 1 calc R U . . .
C70 C 1.6262(11) 0.1862(7) 0.5788(6) 0.060(3) Uani 1 1 d . . . . .
H70 H 1.7083 0.1867 0.5600 0.072 Uiso 1 1 calc R U . . .
C71 C 1.5350(12) 0.2248(8) 0.5701(7) 0.065(4) Uani 1 1 d . . . . .
H71 H 1.5549 0.2522 0.5457 0.078 Uiso 1 1 calc R U . . .
C72 C 1.4171(10) 0.2233(6) 0.5967(5) 0.047(3) Uani 1 1 d . . . . .
H72 H 1.3557 0.2503 0.5911 0.057 Uiso 1 1 calc R U . . .
C73 C 0.8175(9) 0.2595(6) 0.3794(5) 0.033(2) Uani 1 1 d . . . . .
C74 C 1.0718(8) 0.2515(5) 0.6148(4) 0.028(2) Uani 1 1 d . . . . .
C75 C 0.8828(9) 0.2590(5) 0.4417(4) 0.034(2) Uani 1 1 d . . . . .
C76 C 0.8508(9) 0.3005(5) 0.5050(4) 0.034(2) Uani 1 1 d . . . . .
H76 H 0.7861 0.3294 0.5092 0.041 Uiso 1 1 calc R U . . .
C77 C 0.9134(9) 0.3004(5) 0.5632(4) 0.033(2) Uani 1 1 d . . . . .
C78 C 1.0090(8) 0.2576(5) 0.5560(4) 0.029(2) Uani 1 1 d . . . . .
C79 C 1.0418(8) 0.2167(5) 0.4917(4) 0.030(2) Uani 1 1 d . . . . .
H79 H 1.1081 0.1886 0.4870 0.035 Uiso 1 1 calc R U . . .
C80 C 0.9778(9) 0.2169(5) 0.4344(4) 0.035(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O7 1.874(6) . ?
Co1 O1 1.895(6) . ?
Co1 N3 1.910(8) . ?
Co1 O3 1.934(6) . ?
Co1 N1 1.961(8) . ?
Co1 N2 1.976(8) . ?
O1 C1 1.367(10) . ?
O1 Co2 1.894(7) . ?
N1 C11 1.491(12) . ?
N1 C12 1.512(12) . ?
N1 C18 1.515(12) . ?
C1 C6 1.379(13) . ?
C1 C2 1.413(13) . ?
Co2 O8 1.879(7) . ?
Co2 O4 1.904(6) . ?
Co2 N5 1.911(9) . ?
Co2 N6 1.917(8) . ?
Co2 N4 2.013(8) . ?
O2 C37 1.381(9) . ?
O2 Co3 1.896(6) . ?
O2 Co4 1.910(6) . ?
N2 C17 1.350(12) . ?
N2 C13 1.360(12) . ?
C2 C3 1.388(13) . ?
C2 C11 1.495(13) . ?
Co3 O9 1.868(6) . ?
Co3 N8 1.899(7) . ?
Co3 N9 1.907(8) . ?
Co3 O5 1.927(6) . ?
Co3 N7 2.012(7) . ?
O3 C73 1.255(11) . ?
N3 C23 1.328(13) . ?
N3 C19 1.378(13) . ?
C3 C4 1.400(13) . ?
C3 H3 0.9500 . ?
Co4 O10 1.866(6) . ?
Co4 N11 1.920(7) . ?
Co4 O6 1.936(6) . ?
Co4 N10 1.966(8) . ?
Co4 N12 1.981(8) . ?
O4 C73 1.248(11) . ?
N4 C24 1.485(13) . ?
N4 C25 1.487(12) . ?
N4 C31 1.502(12) . ?
C4 C5 1.404(13) . ?
C4 C7 1.514(13) . ?
O5 C74 1.254(10) . ?
N5 C26 1.345(15) . ?
N5 C30 1.356(15) . ?
C5 C6 1.378(13) . ?
C5 H5 0.9500 . ?
O6 C74 1.265(11) . ?
N6 C36 1.354(13) . ?
N6 C32 1.355(13) . ?
C6 C24 1.525(13) . ?
O7 O8 1.416(9) . ?
N7 C47 1.486(11) . ?
N7 C48 1.491(11) . ?
N7 C54 1.497(11) . ?
C7 C9 1.531(14) . ?
C7 C10 1.543(14) . ?
C7 C8 1.543(15) . ?
N8 C49 1.333(11) . ?
N8 C53 1.349(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O9 O10 1.431(9) . ?
N9 C55 1.340(12) . ?
N9 C59 1.346(12) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N10 C60 1.495(12) . ?
N10 C61 1.502(11) . ?
N10 C67 1.527(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
O11 N14 1.274(16) . ?
N11 C66 1.331(13) . ?
N11 C62 1.358(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
O12 N14 1.293(16) . ?
N12 C68 1.339(12) . ?
N12 C72 1.355(12) . ?
C12 C13 1.491(13) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O13 N14 1.241(16) . ?
C13 C14 1.359(14) . ?
O14 N15 1.105(14) . ?
C14 C15 1.374(15) . ?
C14 H14 0.9500 . ?
O15 N15 1.126(13) . ?
N15 O16 1.128(13) . ?
C15 C16 1.358(16) . ?
C15 H15 0.9500 . ?
N16 O18 1.208(15) . ?
N16 O19 1.239(13) . ?
N16 O17 1.255(18) . ?
C16 C17 1.367(14) . ?
C16 H16 0.9500 . ?
N17 O22 1.259(14) . ?
N17 O21 1.295(14) . ?
N17 O20 1.373(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.489(14) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
N13B C77 1.361(18) . ?
N13A C80 1.36(3) . ?
C19 C20 1.376(15) . ?
C20 C21 1.367(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(14) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.520(16) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.367(16) . ?
C27 C28 1.40(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.37(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.360(19) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.501(14) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.391(14) . ?
C33 C34 1.399(16) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(16) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(14) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.383(12) . ?
C37 C42 1.398(12) . ?
C38 C39 1.385(11) . ?
C38 C47 1.512(12) . ?
C39 C40 1.409(12) . ?
C39 H39 0.9500 . ?
C40 C41 1.394(13) . ?
C40 C43 1.532(12) . ?
C41 C42 1.392(12) . ?
C41 H41 0.9500 . ?
C42 C60 1.500(12) . ?
C43 C44 1.519(14) . ?
C43 C46 1.530(13) . ?
C43 C45 1.557(13) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.514(13) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.378(13) . ?
C50 C51 1.392(14) . ?
C50 H50 0.9500 . ?
C51 C52 1.366(14) . ?
C51 H51 0.9500 . ?
C52 C53 1.390(14) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.511(14) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.377(14) . ?
C56 C57 1.402(18) . ?
C56 H56 0.9500 . ?
C57 C58 1.360(18) . ?
C57 H57 0.9500 . ?
C58 C59 1.377(15) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.515(15) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.373(14) . ?
C63 C64 1.366(17) . ?
C63 H63 0.9500 . ?
C64 C65 1.387(17) . ?
C64 H64 0.9500 . ?
C65 C66 1.365(14) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.486(13) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.400(14) . ?
C69 C70 1.373(16) . ?
C69 H69 0.9500 . ?
C70 C71 1.389(16) . ?
C70 H70 0.9500 . ?
C71 C72 1.360(15) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C75 1.505(13) . ?
C74 C78 1.482(12) . ?
C75 C76 1.382(13) . ?
C75 C80 1.389(14) . ?
C76 C77 1.409(12) . ?
C76 H76 0.9500 . ?
C77 C78 1.404(13) . ?
C78 C79 1.400(12) . ?
C79 C80 1.398(12) . ?
C79 H79 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
O7 Co1 O1 84.1(3) . . ?
O7 Co1 N3 90.1(3) . . ?
O1 Co1 N3 174.1(3) . . ?
O7 Co1 O3 94.8(3) . . ?
O1 Co1 O3 92.0(3) . . ?
N3 Co1 O3 89.5(3) . . ?
O7 Co1 N1 90.0(3) . . ?
O1 Co1 N1 95.4(3) . . ?
N3 Co1 N1 83.6(3) . . ?
O3 Co1 N1 171.6(3) . . ?
O7 Co1 N2 171.4(3) . . ?
O1 Co1 N2 89.6(3) . . ?
N3 Co1 N2 96.1(3) . . ?
O3 Co1 N2 91.1(3) . . ?
N1 Co1 N2 84.9(3) . . ?
C1 O1 Co2 117.0(5) . . ?
C1 O1 Co1 124.9(6) . . ?
Co2 O1 Co1 113.2(3) . . ?
C11 N1 C12 110.2(8) . . ?
C11 N1 C18 109.8(7) . . ?
C12 N1 C18 108.0(7) . . ?
C11 N1 Co1 114.6(6) . . ?
C12 N1 Co1 109.1(6) . . ?
C18 N1 Co1 104.8(6) . . ?
O1 C1 C6 118.8(8) . . ?
O1 C1 C2 120.1(8) . . ?
C6 C1 C2 121.1(8) . . ?
O8 Co2 O1 90.3(3) . . ?
O8 Co2 O4 86.9(3) . . ?
O1 Co2 O4 89.0(3) . . ?
O8 Co2 N5 95.3(4) . . ?
O1 Co2 N5 170.1(3) . . ?
O4 Co2 N5 83.3(3) . . ?
O8 Co2 N6 95.5(3) . . ?
O1 Co2 N6 93.0(3) . . ?
O4 Co2 N6 176.8(3) . . ?
N5 Co2 N6 94.5(3) . . ?
O8 Co2 N4 177.2(3) . . ?
O1 Co2 N4 92.3(3) . . ?
O4 Co2 N4 92.2(3) . . ?
N5 Co2 N4 81.9(4) . . ?
N6 Co2 N4 85.2(3) . . ?
C37 O2 Co3 117.8(5) . . ?
C37 O2 Co4 122.9(5) . . ?
Co3 O2 Co4 113.1(3) . . ?
C17 N2 C13 117.3(8) . . ?
C17 N2 Co1 127.5(7) . . ?
C13 N2 Co1 114.8(6) . . ?
C3 C2 C1 116.8(8) . . ?
C3 C2 C11 122.3(8) . . ?
C1 C2 C11 120.0(8) . . ?
O9 Co3 O2 91.0(3) . . ?
O9 Co3 N8 94.7(3) . . ?
O2 Co3 N8 171.0(3) . . ?
O9 Co3 N9 95.0(3) . . ?
O2 Co3 N9 94.7(3) . . ?
N8 Co3 N9 91.8(3) . . ?
O9 Co3 O5 86.5(3) . . ?
O2 Co3 O5 87.8(2) . . ?
N8 Co3 O5 85.5(3) . . ?
N9 Co3 O5 177.0(3) . . ?
O9 Co3 N7 177.2(3) . . ?
O2 Co3 N7 91.5(3) . . ?
N8 Co3 N7 82.7(3) . . ?
N9 Co3 N7 86.1(3) . . ?
O5 Co3 N7 92.3(3) . . ?
C73 O3 Co1 131.0(6) . . ?
C23 N3 C19 119.9(9) . . ?
C23 N3 Co1 126.7(8) . . ?
C19 N3 Co1 113.4(7) . . ?
C2 C3 C4 123.9(9) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
O10 Co4 O2 84.4(3) . . ?
O10 Co4 N11 92.5(3) . . ?
O2 Co4 N11 176.8(3) . . ?
O10 Co4 O6 93.2(3) . . ?
O2 Co4 O6 91.0(3) . . ?
N11 Co4 O6 89.5(3) . . ?
O10 Co4 N10 90.3(3) . . ?
O2 Co4 N10 96.5(3) . . ?
N11 Co4 N10 83.1(3) . . ?
O6 Co4 N10 172.0(3) . . ?
O10 Co4 N12 175.8(3) . . ?
O2 Co4 N12 95.3(3) . . ?
N11 Co4 N12 87.8(3) . . ?
O6 Co4 N12 90.9(3) . . ?
N10 Co4 N12 85.6(3) . . ?
C73 O4 Co2 125.2(6) . . ?
C24 N4 C25 111.1(8) . . ?
C24 N4 C31 111.5(7) . . ?
C25 N4 C31 109.0(8) . . ?
C24 N4 Co2 111.9(6) . . ?
C25 N4 Co2 105.0(6) . . ?
C31 N4 Co2 108.1(6) . . ?
C3 C4 C5 116.6(9) . . ?
C3 C4 C7 121.5(8) . . ?
C5 C4 C7 121.9(9) . . ?
C74 O5 Co3 124.8(6) . . ?
C26 N5 C30 120.6(10) . . ?
C26 N5 Co2 115.6(7) . . ?
C30 N5 Co2 123.2(9) . . ?
C6 C5 C4 121.4(9) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C74 O6 Co4 132.6(6) . . ?
C36 N6 C32 119.6(8) . . ?
C36 N6 Co2 124.4(7) . . ?
C32 N6 Co2 115.6(7) . . ?
C5 C6 C1 120.3(9) . . ?
C5 C6 C24 122.6(9) . . ?
C1 C6 C24 116.8(8) . . ?
O8 O7 Co1 110.7(5) . . ?
C47 N7 C48 112.4(7) . . ?
C47 N7 C54 111.1(6) . . ?
C48 N7 C54 109.6(7) . . ?
C47 N7 Co3 112.4(5) . . ?
C48 N7 Co3 103.7(5) . . ?
C54 N7 Co3 107.4(5) . . ?
C4 C7 C9 109.2(8) . . ?
C4 C7 C10 109.2(8) . . ?
C9 C7 C10 109.7(8) . . ?
C4 C7 C8 112.0(8) . . ?
C9 C7 C8 107.9(9) . . ?
C10 C7 C8 108.9(9) . . ?
C49 N8 C53 119.4(8) . . ?
C49 N8 Co3 114.7(6) . . ?
C53 N8 Co3 125.8(7) . . ?
O7 O8 Co2 111.2(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O10 O9 Co3 110.8(4) . . ?
C55 N9 C59 119.7(9) . . ?
C55 N9 Co3 115.6(6) . . ?
C59 N9 Co3 124.6(7) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C60 N10 C61 110.3(7) . . ?
C60 N10 C67 110.0(7) . . ?
C61 N10 C67 109.3(7) . . ?
C60 N10 Co4 113.4(6) . . ?
C61 N10 Co4 104.0(6) . . ?
C67 N10 Co4 109.8(6) . . ?
O9 O10 Co4 111.1(5) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C66 N11 C62 118.8(8) . . ?
C66 N11 Co4 127.9(7) . . ?
C62 N11 Co4 113.3(7) . . ?
N1 C11 C2 113.4(7) . . ?
N1 C11 H11A 108.9 . . ?
C2 C11 H11A 108.9 . . ?
N1 C11 H11B 108.9 . . ?
C2 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C68 N12 C72 119.7(8) . . ?
C68 N12 Co4 113.7(6) . . ?
C72 N12 Co4 125.7(6) . . ?
C13 C12 N1 111.5(8) . . ?
C13 C12 H12A 109.3 . . ?
N1 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
N1 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 N2 121.9(9) . . ?
C14 C13 C12 124.0(9) . . ?
N2 C13 C12 114.0(8) . . ?
O13 N14 O11 123.5(14) . . ?
O13 N14 O12 118.2(13) . . ?
O11 N14 O12 118.2(13) . . ?
C13 C14 C15 119.6(11) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
O14 N15 O15 124.0(14) . . ?
O14 N15 O16 118.8(15) . . ?
O15 N15 O16 115.1(13) . . ?
C16 C15 C14 119.3(10) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
O18 N16 O19 123.0(15) . . ?
O18 N16 O17 118.5(13) . . ?
O19 N16 O17 118.5(14) . . ?
C15 C16 C17 119.2(10) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
O22 N17 O21 120.3(13) . . ?
O22 N17 O20 120.7(11) . . ?
O21 N17 O20 118.9(12) . . ?
N2 C17 C16 122.6(10) . . ?
N2 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C19 C18 N1 107.1(8) . . ?
C19 C18 H18A 110.3 . . ?
N1 C18 H18A 110.3 . . ?
C19 C18 H18B 110.3 . . ?
N1 C18 H18B 110.3 . . ?
H18A C18 H18B 108.5 . . ?
C20 C19 N3 120.2(10) . . ?
C20 C19 C18 125.9(10) . . ?
N3 C19 C18 113.9(8) . . ?
C21 C20 C19 120.0(11) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 119.5(11) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C23 119.2(11) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
N3 C23 C22 121.1(10) . . ?
N3 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
N4 C24 C6 108.1(8) . . ?
N4 C24 H24A 110.1 . . ?
C6 C24 H24A 110.1 . . ?
N4 C24 H24B 110.1 . . ?
C6 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
N4 C25 C26 107.3(9) . . ?
N4 C25 H25A 110.3 . . ?
C26 C25 H25A 110.3 . . ?
N4 C25 H25B 110.3 . . ?
C26 C25 H25B 110.3 . . ?
H25A C25 H25B 108.5 . . ?
N5 C26 C27 120.1(13) . . ?
N5 C26 C25 113.4(9) . . ?
C27 C26 C25 126.4(13) . . ?
C26 C27 C28 120.3(16) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 117.5(14) . . ?
C29 C28 H28 121.2 . . ?
C27 C28 H28 121.2 . . ?
C30 C29 C28 120.8(15) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
N5 C30 C29 120.3(14) . . ?
N5 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 N4 110.2(8) . . ?
C32 C31 H31A 109.6 . . ?
N4 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
N4 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
N6 C32 C33 122.1(10) . . ?
N6 C32 C31 114.6(8) . . ?
C33 C32 C31 122.9(10) . . ?
C32 C33 C34 117.0(11) . . ?
C32 C33 H33 121.5 . . ?
C34 C33 H33 121.5 . . ?
C35 C34 C33 121.4(10) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 118.4(11) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 H35 120.8 . . ?
N6 C36 C35 121.4(10) . . ?
N6 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
O2 C37 C38 116.5(7) . . ?
O2 C37 C42 121.1(7) . . ?
C38 C37 C42 122.3(7) . . ?
C37 C38 C39 118.2(8) . . ?
C37 C38 C47 118.0(7) . . ?
C39 C38 C47 123.5(8) . . ?
C38 C39 C40 122.6(8) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 H39 118.7 . . ?
C41 C40 C39 116.2(7) . . ?
C41 C40 C43 120.6(8) . . ?
C39 C40 C43 123.1(8) . . ?
C42 C41 C40 123.5(8) . . ?
C42 C41 H41 118.3 . . ?
C40 C41 H41 118.3 . . ?
C41 C42 C37 117.0(8) . . ?
C41 C42 C60 122.1(8) . . ?
C37 C42 C60 120.3(8) . . ?
C44 C43 C46 109.0(8) . . ?
C44 C43 C40 112.9(8) . . ?
C46 C43 C40 108.9(7) . . ?
C44 C43 C45 107.4(8) . . ?
C46 C43 C45 110.2(8) . . ?
C40 C43 C45 108.4(7) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N7 C47 C38 108.5(7) . . ?
N7 C47 H47A 110.0 . . ?
C38 C47 H47A 110.0 . . ?
N7 C47 H47B 110.0 . . ?
C38 C47 H47B 110.0 . . ?
H47A C47 H47B 108.4 . . ?
N7 C48 C49 107.4(7) . . ?
N7 C48 H48A 110.2 . . ?
C49 C48 H48A 110.2 . . ?
N7 C48 H48B 110.2 . . ?
C49 C48 H48B 110.2 . . ?
H48A C48 H48B 108.5 . . ?
N8 C49 C50 121.2(9) . . ?
N8 C49 C48 114.3(8) . . ?
C50 C49 C48 124.5(9) . . ?
C49 C50 C51 119.6(9) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C52 C51 C50 119.2(9) . . ?
C52 C51 H51 120.4 . . ?
C50 C51 H51 120.4 . . ?
C51 C52 C53 118.5(9) . . ?
C51 C52 H52 120.7 . . ?
C53 C52 H52 120.7 . . ?
N8 C53 C52 122.0(9) . . ?
N8 C53 H53 119.0 . . ?
C52 C53 H53 119.0 . . ?
N7 C54 C55 111.2(7) . . ?
N7 C54 H54A 109.4 . . ?
C55 C54 H54A 109.4 . . ?
N7 C54 H54B 109.4 . . ?
C55 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
N9 C55 C56 122.2(10) . . ?
N9 C55 C54 114.6(8) . . ?
C56 C55 C54 122.8(10) . . ?
C55 C56 C57 117.5(11) . . ?
C55 C56 H56 121.3 . . ?
C57 C56 H56 121.3 . . ?
C58 C57 C56 120.0(10) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C59 119.5(11) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 H58 120.2 . . ?
N9 C59 C58 121.0(12) . . ?
N9 C59 H59 119.5 . . ?
C58 C59 H59 119.5 . . ?
N10 C60 C42 113.3(7) . . ?
N10 C60 H60A 108.9 . . ?
C42 C60 H60A 108.9 . . ?
N10 C60 H60B 108.9 . . ?
C42 C60 H60B 108.9 . . ?
H60A C60 H60B 107.7 . . ?
N10 C61 C62 106.0(8) . . ?
N10 C61 H61A 110.5 . . ?
C62 C61 H61A 110.5 . . ?
N10 C61 H61B 110.5 . . ?
C62 C61 H61B 110.5 . . ?
H61A C61 H61B 108.7 . . ?
N11 C62 C63 121.2(11) . . ?
N11 C62 C61 113.6(8) . . ?
C63 C62 C61 125.2(11) . . ?
C64 C63 C62 119.0(12) . . ?
C64 C63 H63 120.5 . . ?
C62 C63 H63 120.5 . . ?
C63 C64 C65 120.1(10) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C66 C65 C64 117.9(11) . . ?
C66 C65 H65 121.0 . . ?
C64 C65 H65 121.0 . . ?
N11 C66 C65 122.9(11) . . ?
N11 C66 H66 118.6 . . ?
C65 C66 H66 118.6 . . ?
C68 C67 N10 112.2(7) . . ?
C68 C67 H67A 109.2 . . ?
N10 C67 H67A 109.2 . . ?
C68 C67 H67B 109.2 . . ?
N10 C67 H67B 109.2 . . ?
H67A C67 H67B 107.9 . . ?
N12 C68 C69 121.4(9) . . ?
N12 C68 C67 117.0(8) . . ?
C69 C68 C67 121.6(9) . . ?
C70 C69 C68 118.4(10) . . ?
C70 C69 H69 120.8 . . ?
C68 C69 H69 120.8 . . ?
C69 C70 C71 119.4(11) . . ?
C69 C70 H70 120.3 . . ?
C71 C70 H70 120.3 . . ?
C72 C71 C70 119.9(11) . . ?
C72 C71 H71 120.1 . . ?
C70 C71 H71 120.1 . . ?
N12 C72 C71 121.1(10) . . ?
N12 C72 H72 119.5 . . ?
C71 C72 H72 119.5 . . ?
O4 C73 O3 127.5(8) . . ?
O4 C73 C75 116.6(9) . . ?
O3 C73 C75 115.9(9) . . ?
O5 C74 O6 125.9(8) . . ?
O5 C74 C78 118.9(8) . . ?
O6 C74 C78 115.2(8) . . ?
C76 C75 C80 120.8(8) . . ?
C76 C75 C73 120.7(9) . . ?
C80 C75 C73 118.5(8) . . ?
C75 C76 C77 120.4(9) . . ?
C75 C76 H76 119.8 . . ?
C77 C76 H76 119.8 . . ?
N13B C77 C78 126.8(10) . . ?
N13B C77 C76 114.2(10) . . ?
C78 C77 C76 119.0(8) . . ?
C79 C78 C77 119.8(8) . . ?
C79 C78 C74 118.6(8) . . ?
C77 C78 C74 121.5(8) . . ?
C80 C79 C78 120.5(9) . . ?
C80 C79 H79 119.8 . . ?
C78 C79 H79 119.8 . . ?
N13A C80 C75 128.9(12) . . ?
N13A C80 C79 111.3(12) . . ?
C75 C80 C79 119.4(8) . . ?

_refine_diff_density_max         1.801
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.235

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1006440'
