# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_exp_6742
_database_code_depnum_ccdc_archive 'CCDC 1481270'
_audit_update_record             
;
2016-05-25 deposited with the CCDC.
2016-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H35 Co4 N14 O24'
_chemical_formula_weight         1499.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pna21

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

_cell_length_a                   20.8935(7)
_cell_length_b                   16.0332(6)
_cell_length_c                   28.1694(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9436.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    3975
_cell_measurement_theta_min      3.1700
_cell_measurement_theta_max      70.3700

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3028
_exptl_absorpt_coefficient_mu    5.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6478
_exptl_absorpt_correction_T_max  0.6811
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23804
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.1267
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         67.24
_reflns_number_total             13785
_reflns_number_gt                8785
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1390P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         13785
_refine_ls_number_parameters     867
_refine_ls_number_restraints     2540
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0877
_refine_ls_wR_factor_ref         0.2467
_refine_ls_wR_factor_gt          0.2256
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.934
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.567 -0.250 -0.142 2134 1253 ' '
2 0.182 0.250 0.358 2134 1253 ' '
3 0.088 0.205 0.709 18 9 ' '
4 0.588 0.295 0.709 17 8 ' '
5 0.412 0.705 0.209 17 9 ' '
6 0.912 0.795 0.209 17 8 ' '
_platon_squeeze_details          
;
;
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 0.84315(6) -0.75119(9) 0.83513(5) 0.0163(3) Uani 1 1 d U . .
Co2 Co 0.45832(7) -0.12176(9) 0.86409(5) 0.0170(3) Uani 1 1 d U . .
Co3 Co 0.77677(7) 0.12198(10) 0.92494(5) 0.0177(3) Uani 1 1 d U . .
Co4 Co 0.39153(6) 0.75059(9) 0.95422(5) 0.0170(3) Uani 1 1 d U . .
N1 N 1.0167(5) -0.6741(7) 0.8985(4) 0.058(2) Uani 1 1 d DU . .
N2 N 0.7963(4) -0.6400(5) 0.8173(3) 0.0212(13) Uani 1 1 d U . .
C1 C 0.7339(5) -0.6155(6) 0.8191(4) 0.0225(15) Uani 1 1 d U . .
N4 N 0.6162(4) -0.5152(5) 0.8282(3) 0.0211(12) Uani 1 1 d U . .
N5 N 0.6139(4) 0.1704(6) 0.6709(3) 0.0339(14) Uani 1 1 d U . .
N6 N 0.6434(4) 0.2532(5) 0.5242(3) 0.0227(15) Uani 1 1 d U . .
N7 N 0.6741(4) 0.3248(5) 0.5431(3) 0.0272(15) Uani 1 1 d U . .
H7 H 0.6915 0.3618 0.5251 0.033 Uiso 1 1 calc R . .
N8 N 0.6233(4) 0.5181(5) 0.9658(3) 0.0293(13) Uani 1 1 d U . .
N10 N 0.4398(4) 0.6379(5) 0.9685(3) 0.0210(13) Uani 1 1 d U . .
N11 N 0.4085(4) 0.5623(5) 0.9722(3) 0.0296(14) Uani 1 1 d U . .
H11 H 0.3675 0.5580 0.9740 0.036 Uiso 1 1 calc R . .
N12 N 0.2174(4) 0.6709(5) 0.8969(3) 0.0254(16) Uani 1 1 d U . .
N13 N 0.6119(4) 0.8437(6) 1.1216(3) 0.0334(14) Uani 1 1 d U . .
N14 N 0.5622(5) 0.7090(7) 1.2575(4) 0.0498(18) Uani 1 1 d U . .
H14 H 0.5457 0.6782 1.2793 0.060 Uiso 1 1 calc R . .
N15 N 0.6161(4) 0.7483(5) 1.2637(3) 0.0254(15) Uani 1 1 d U . .
O1 O 0.9237(3) -0.6763(5) 0.8569(3) 0.0328(14) Uani 1 1 d U . .
O2 O 0.6776(4) -0.3996(5) 0.8255(3) 0.0411(18) Uani 1 1 d U . .
O3 O 0.3975(3) -0.6431(4) 0.8474(2) 0.0165(12) Uani 1 1 d U . .
O4 O 0.3467(3) -0.5519(4) 0.8936(2) 0.0149(11) Uani 1 1 d U . .
O5 O 0.4250(3) -0.2476(4) 0.8830(2) 0.0190(11) Uani 1 1 d U . .
O6 O 0.5114(3) -0.2277(4) 0.8414(3) 0.0249(12) Uani 1 1 d U . .
O7 O 0.4052(3) -0.1358(4) 0.8007(2) 0.0292(15) Uani 1 1 d U . .
H7A H 0.3920 -0.0883 0.7915 0.044 Uiso 1 1 d R . .
H7C H 0.3733 -0.1674 0.8060 0.044 Uiso 1 1 d R . .
O8 O 0.4542(3) 0.0172(5) 0.7732(3) 0.0377(17) Uani 1 1 d U . .
O9 O 0.5103(3) -0.0286(4) 0.8328(2) 0.0205(11) Uani 1 1 d U . .
O10 O 0.6580(4) 0.2964(6) 0.6868(3) 0.060(2) Uani 1 1 d U . .
O11 O 0.7637(3) 0.1855(4) 0.8109(2) 0.0220(12) Uani 1 1 d U . .
O12 O 0.7152(3) 0.1126(4) 0.8683(2) 0.0223(11) Uani 1 1 d U . .
O13 O 0.8343(3) 0.1288(4) 0.9877(2) 0.0331(16) Uani 1 1 d U . .
H13A H 0.8468 0.0801 0.9951 0.050 Uiso 1 1 d R . .
H13C H 0.8121 0.1489 1.0102 0.050 Uiso 1 1 d R . .
O14 O 0.7272(3) 0.2293(4) 0.9506(2) 0.0238(11) Uani 1 1 d U . .
O15 O 0.8102(3) 0.2473(4) 0.9050(2) 0.0216(11) Uani 1 1 d U . .
O16 O 0.8878(3) 0.5501(4) 0.8955(2) 0.0255(13) Uani 1 1 d U . .
O17 O 0.8372(3) 0.6462(4) 0.9400(2) 0.0215(13) Uani 1 1 d U . .
O18 O 0.5625(4) 0.3991(5) 0.9724(3) 0.0446(18) Uani 1 1 d U . .
O19 O 0.3127(3) 0.6750(4) 0.9363(2) 0.0245(13) Uani 1 1 d U . .
O20 O 0.4698(3) 0.8135(4) 0.9788(2) 0.0243(12) Uani 1 1 d U . .
O21 O 0.5176(3) 0.8899(4) 0.9216(2) 0.0225(12) Uani 1 1 d U . .
O22 O 0.7210(3) 1.0332(4) 0.9565(3) 0.0237(13) Uani 1 1 d U . .
O23 O 0.7806(3) 0.9820(4) 1.0164(3) 0.0292(15) Uani 1 1 d U . .
O24 O 0.5242(5) 0.7607(6) 1.1213(4) 0.071(2) Uani 1 1 d U . .
N3 N 0.8275(4) -0.5666(5) 0.8111(3) 0.0267(14) Uani 1 1 d U . .
H3 H 0.8684 -0.5619 0.8090 0.032 Uiso 1 1 calc R . .
C2 C 0.7875(5) -0.5036(6) 0.8087(3) 0.0229(15) Uani 1 1 d U . .
H2 H 0.7991 -0.4483 0.8037 0.027 Uiso 1 1 calc R . .
C3 C 0.7289(4) -0.5302(6) 0.8146(4) 0.0228(14) Uani 1 1 d U . .
C4 C 0.6715(5) -0.4737(6) 0.8227(3) 0.0230(14) Uani 1 1 d U . .
C5 C 0.5555(4) -0.4788(6) 0.8363(4) 0.0203(14) Uani 1 1 d U . .
C6 C 0.5049(4) -0.5386(6) 0.8456(3) 0.0199(13) Uani 1 1 d U . .
H6 H 0.5126 -0.5956 0.8435 0.024 Uiso 1 1 calc R . .
C7 C 0.4442(4) -0.5087(5) 0.8578(3) 0.0154(13) Uani 1 1 d DU . .
C8 C 0.4333(4) -0.4273(6) 0.8640(3) 0.0197(13) Uani 1 1 d U . .
H8 H 0.3930 -0.4090 0.8733 0.024 Uiso 1 1 calc R . .
C9 C 0.4837(4) -0.3681(6) 0.8565(3) 0.0180(14) Uani 1 1 d U . .
C10 C 0.5437(4) -0.3954(6) 0.8414(3) 0.0211(13) Uani 1 1 d U . .
H10 H 0.5757 -0.3568 0.8347 0.025 Uiso 1 1 calc R . .
C11 C 0.3905(4) -0.5724(5) 0.8669(3) 0.0167(14) Uani 1 1 d DU . .
C12 C 0.4720(5) -0.2769(6) 0.8605(4) 0.0228(13) Uani 1 1 d U . .
C13 C 0.5028(5) 0.0135(6) 0.7964(3) 0.0250(15) Uani 1 1 d U . .
C14 C 0.5597(5) 0.0604(6) 0.7787(3) 0.0254(14) Uani 1 1 d U . .
C15 C 0.5604(5) 0.0953(6) 0.7339(3) 0.0253(14) Uani 1 1 d U . .
H15 H 0.5252 0.0887 0.7141 0.030 Uiso 1 1 calc R . .
C16 C 0.6126(5) 0.1396(6) 0.7182(3) 0.0250(14) Uani 1 1 d U . .
C17 C 0.6667(5) 0.1521(6) 0.7488(4) 0.0279(14) Uani 1 1 d U . .
H17 H 0.7030 0.1797 0.7378 0.033 Uiso 1 1 calc R . .
C18 C 0.6638(5) 0.1216(6) 0.7961(3) 0.0212(13) Uani 1 1 d U . .
C19 C 0.6112(4) 0.0762(6) 0.8107(3) 0.0227(13) Uani 1 1 d U . .
H19 H 0.6093 0.0558 0.8416 0.027 Uiso 1 1 calc R . .
C20 C 0.7214(5) 0.1415(6) 0.8276(3) 0.0224(14) Uani 1 1 d U . .
C21 C 0.6389(5) 0.2424(7) 0.6561(4) 0.0335(15) Uani 1 1 d U . .
C22 C 0.6408(5) 0.2612(7) 0.6078(4) 0.0323(16) Uani 1 1 d U . .
C23 C 0.6211(5) 0.2176(7) 0.5653(4) 0.0306(16) Uani 1 1 d U . .
H23 H 0.5958 0.1699 0.5658 0.037 Uiso 1 1 calc R . .
C24 C 0.6746(5) 0.3312(7) 0.5898(4) 0.0343(16) Uani 1 1 d U . .
H24 H 0.6934 0.3735 0.6076 0.041 Uiso 1 1 calc R . .
C25 C 0.7635(4) 0.2776(6) 0.9303(3) 0.0191(12) Uani 1 1 d U . .
C26 C 0.7536(5) 0.3679(6) 0.9344(3) 0.0201(13) Uani 1 1 d U . .
C27 C 0.8046(4) 0.4228(6) 0.9261(3) 0.0197(13) Uani 1 1 d U . .
H27 H 0.8449 0.4030 0.9178 0.024 Uiso 1 1 calc R . .
C28 C 0.7926(4) 0.5095(6) 0.9309(3) 0.0199(13) Uani 1 1 d U . .
C29 C 0.7324(4) 0.5384(6) 0.9462(3) 0.0222(13) Uani 1 1 d U . .
H29 H 0.7257 0.5946 0.9528 0.027 Uiso 1 1 calc R . .
C30 C 0.6850(4) 0.4829(6) 0.9509(3) 0.0226(13) Uani 1 1 d U . .
C31 C 0.6956(5) 0.3974(6) 0.9496(3) 0.0232(13) Uani 1 1 d U . .
H31 H 0.6636 0.3605 0.9589 0.028 Uiso 1 1 calc R . .
C32 C 0.8445(4) 0.5737(6) 0.9211(3) 0.0189(15) Uani 1 1 d U . .
C33 C 0.5665(5) 0.4787(6) 0.9725(4) 0.0282(14) Uani 1 1 d U . .
C34 C 0.5103(4) 0.5303(6) 0.9736(3) 0.0215(14) Uani 1 1 d U . .
C35 C 0.4487(5) 0.4947(7) 0.9729(4) 0.0286(16) Uani 1 1 d U . .
H35 H 0.4378 0.4385 0.9729 0.034 Uiso 1 1 calc R . .
C36 C 0.4996(5) 0.6183(6) 0.9706(3) 0.0224(14) Uani 1 1 d U . .
H36 H 0.5325 0.6574 0.9703 0.027 Uiso 1 1 calc R . .
C37 C 0.2578(5) 0.7010(7) 0.9299(4) 0.0323(18) Uani 1 1 d U . .
H37 H 0.2434 0.7443 0.9491 0.039 Uiso 1 1 calc R . .
C38 C 0.2323(5) 0.5975(7) 0.8710(4) 0.037(2) Uani 1 1 d U . .
H38A H 0.2501 0.6125 0.8407 0.056 Uiso 1 1 calc R . .
H38B H 0.1941 0.5653 0.8662 0.056 Uiso 1 1 calc R . .
H38C H 0.2629 0.5649 0.8884 0.056 Uiso 1 1 calc R . .
C39 C 0.1568(6) 0.7118(8) 0.8846(5) 0.049(3) Uani 1 1 d U . .
H39A H 0.1428 0.7457 0.9107 0.073 Uiso 1 1 calc R . .
H39B H 0.1250 0.6703 0.8779 0.073 Uiso 1 1 calc R . .
H39C H 0.1629 0.7463 0.8571 0.073 Uiso 1 1 calc R . .
C40 C 0.5179(5) 0.8607(6) 0.9625(3) 0.0227(14) Uani 1 1 d U . .
C41 C 0.5678(5) 0.8805(6) 0.9986(4) 0.0281(14) Uani 1 1 d U . .
C42 C 0.6208(5) 0.9280(6) 0.9808(3) 0.0250(14) Uani 1 1 d U . .
H42 H 0.6213 0.9489 0.9500 0.030 Uiso 1 1 calc R . .
C43 C 0.6697(5) 0.9408(7) 1.0109(4) 0.0282(14) Uani 1 1 d U . .
C44 C 0.6680(5) 0.9154(6) 1.0568(3) 0.0278(14) Uani 1 1 d U . .
H44 H 0.7025 0.9268 1.0766 0.033 Uiso 1 1 calc R . .
C45 C 0.6105(5) 0.8683(7) 1.0763(4) 0.0304(15) Uani 1 1 d U . .
C46 C 0.5644(5) 0.8526(6) 1.0422(4) 0.0277(14) Uani 1 1 d U . .
H46 H 0.5291 0.8206 1.0508 0.033 Uiso 1 1 calc R . .
C47 C 0.5671(5) 0.7951(8) 1.1441(4) 0.0400(16) Uani 1 1 d U . .
C48 C 0.5786(6) 0.7682(8) 1.1907(4) 0.0415(17) Uani 1 1 d U . .
C49 C 0.5352(6) 0.7189(8) 1.2172(4) 0.0478(18) Uani 1 1 d U . .
H49 H 0.4957 0.6983 1.2075 0.057 Uiso 1 1 calc R . .
C50 C 0.6251(5) 0.7855(8) 1.2263(4) 0.0374(17) Uani 1 1 d U . .
H50 H 0.6592 0.8219 1.2217 0.045 Uiso 1 1 calc R . .
C51 C 0.9756(6) -0.7010(9) 0.8689(6) 0.058(2) Uani 1 1 d U . .
H51 H 0.9883 -0.7494 0.8533 0.070 Uiso 1 1 calc R . .
C52 C 1.0727(7) -0.7292(10) 0.9000(7) 0.084(4) Uani 1 1 d DU . .
C53 C 1.0074(8) -0.6042(9) 0.9288(6) 0.087(4) Uani 1 1 d DU . .
C54 C 0.7284(5) 0.9908(6) 0.9938(3) 0.0247(16) Uani 1 1 d U . .


_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 O11 2.061(6) 1_545 ?
Co1 O3 2.070(6) 4_535 ?
Co1 O15 2.086(7) 1_545 ?
Co1 N2 2.095(8) . ?
Co1 O1 2.156(7) . ?
Co1 N15 2.186(9) 3_634 ?
Co2 O9 2.046(6) . ?
Co2 O21 2.048(6) 1_545 ?
Co2 O16 2.068(7) 4_455 ?
Co2 O7 2.114(7) . ?
Co2 O6 2.127(7) . ?
Co2 O5 2.200(6) . ?
Co2 C12 2.507(10) . ?
Co3 O22 2.044(6) 1_545 ?
Co3 O4 2.044(6) 4_545 ?
Co3 O12 2.054(6) . ?
Co3 O14 2.133(7) . ?
Co3 O13 2.140(7) . ?
Co3 O15 2.200(6) . ?
Co3 C25 2.515(10) . ?
Co4 O20 2.041(7) . ?
Co4 O17 2.046(7) 4_465 ?
Co4 N6 2.103(9) 2_665 ?
Co4 O19 2.108(7) . ?
Co4 N10 2.108(8) . ?
Co4 O5 2.125(6) 1_565 ?
N1 C51 1.274(16) . ?
N1 C53 1.421(9) . ?
N1 C52 1.467(9) . ?
N2 N3 1.357(10) . ?
N2 C1 1.362(12) . ?
C1 C3 1.379(12) . ?
N4 C4 1.341(12) . ?
N4 C5 1.415(11) . ?
N5 C21 1.334(13) . ?
N5 C16 1.421(12) . ?
N6 C23 1.372(13) . ?
N6 N7 1.419(10) . ?
N6 Co4 2.103(9) 2_664 ?
N7 C24 1.321(12) . ?
N8 C33 1.356(12) . ?
N8 C30 1.469(12) . ?
N10 C36 1.290(12) . ?
N10 N11 1.382(10) . ?
N11 C35 1.371(12) . ?
N12 C37 1.346(13) . ?
N12 C38 1.420(13) . ?
N12 C39 1.468(13) . ?
N13 C45 1.337(13) . ?
N13 C47 1.372(14) . ?
N14 C49 1.277(15) . ?
N14 N15 1.300(12) . ?
N15 C50 1.224(14) . ?
N15 Co1 2.186(9) 3_665 ?
O1 C51 1.203(14) . ?
O2 C4 1.197(11) . ?
O3 C11 1.268(10) . ?
O3 Co1 2.070(6) 4_435 ?
O4 C11 1.228(10) . ?
O4 Co3 2.044(6) 4_445 ?
O5 C12 1.261(11) . ?
O5 Co4 2.125(6) 1_545 ?
O6 C12 1.260(11) . ?
O8 C13 1.210(12) . ?
O9 C13 1.236(11) . ?
O10 C21 1.287(13) . ?
O11 C20 1.225(11) . ?
O11 Co1 2.061(6) 1_565 ?
O12 C20 1.244(11) . ?
O14 C25 1.226(11) . ?
O15 C25 1.301(11) . ?
O15 Co1 2.086(7) 1_565 ?
O16 C32 1.216(11) . ?
O16 Co2 2.068(7) 4 ?
O17 C32 1.289(11) . ?
O17 Co4 2.046(7) 4_565 ?
O18 C33 1.280(12) . ?
O19 C37 1.233(12) . ?
O20 C40 1.339(11) . ?
O21 C40 1.245(12) . ?
O21 Co2 2.048(6) 1_565 ?
O22 C54 1.262(12) . ?
O22 Co3 2.044(6) 1_565 ?
O23 C54 1.270(11) . ?
O24 C47 1.233(14) . ?
N3 C2 1.313(12) . ?
C2 C3 1.307(13) . ?
C3 C4 1.520(12) . ?
C5 C10 1.367(12) . ?
C5 C6 1.452(12) . ?
C6 C7 1.398(12) . ?
C7 C8 1.337(12) . ?
C7 C11 1.539(7) . ?
C8 C9 1.434(12) . ?
C9 C10 1.394(12) . ?
C9 C12 1.485(12) . ?
C13 C14 1.492(14) . ?
C14 C15 1.381(13) . ?
C14 C19 1.427(14) . ?
C15 C16 1.373(13) . ?
C16 C17 1.435(13) . ?
C17 C18 1.420(13) . ?
C18 C19 1.383(13) . ?
C18 C20 1.528(13) . ?
C21 C22 1.395(15) . ?
C22 C24 1.420(14) . ?
C22 C23 1.445(15) . ?
C25 C26 1.466(12) . ?
C26 C31 1.370(13) . ?
C26 C27 1.401(13) . ?
C27 C28 1.420(13) . ?
C28 C29 1.409(12) . ?
C28 C32 1.520(12) . ?
C29 C30 1.338(12) . ?
C30 C31 1.389(13) . ?
C33 C34 1.437(13) . ?
C34 C35 1.409(13) . ?
C34 C36 1.430(12) . ?
C40 C41 1.491(13) . ?
C41 C46 1.310(14) . ?
C41 C42 1.434(13) . ?
C42 C43 1.343(14) . ?
C43 C44 1.355(14) . ?
C43 C54 1.541(14) . ?
C44 C45 1.521(14) . ?
C45 C46 1.383(14) . ?
C47 C48 1.403(15) . ?
C48 C49 1.416(16) . ?
C48 C50 1.425(15) . ?

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
O11 Co1 O3 95.4(2) 1_545 4_535 ?
O11 Co1 O15 92.3(3) 1_545 1_545 ?
O3 Co1 O15 90.8(2) 4_535 1_545 ?
O11 Co1 N2 87.9(3) 1_545 . ?
O3 Co1 N2 173.5(3) 4_535 . ?
O15 Co1 N2 94.7(3) 1_545 . ?
O11 Co1 O1 175.2(3) 1_545 . ?
O3 Co1 O1 88.9(3) 4_535 . ?
O15 Co1 O1 89.8(3) 1_545 . ?
N2 Co1 O1 87.7(3) . . ?
O11 Co1 N15 90.4(3) 1_545 3_634 ?
O3 Co1 N15 86.4(3) 4_535 3_634 ?
O15 Co1 N15 176.3(3) 1_545 3_634 ?
N2 Co1 N15 88.0(3) . 3_634 ?
O1 Co1 N15 87.7(3) . 3_634 ?
O9 Co2 O21 87.3(3) . 1_545 ?
O9 Co2 O16 99.0(3) . 4_455 ?
O21 Co2 O16 92.4(3) 1_545 4_455 ?
O9 Co2 O7 89.5(3) . . ?
O21 Co2 O7 174.4(3) 1_545 . ?
O16 Co2 O7 92.7(3) 4_455 . ?
O9 Co2 O6 100.2(3) . . ?
O21 Co2 O6 89.7(3) 1_545 . ?
O16 Co2 O6 160.7(3) 4_455 . ?
O7 Co2 O6 86.2(3) . . ?
O9 Co2 O5 160.3(2) . . ?
O21 Co2 O5 94.8(2) 1_545 . ?
O16 Co2 O5 100.4(2) 4_455 . ?
O7 Co2 O5 86.6(3) . . ?
O6 Co2 O5 60.3(2) . . ?
O9 Co2 C12 130.3(3) . . ?
O21 Co2 C12 93.1(3) 1_545 . ?
O16 Co2 C12 130.6(3) 4_455 . ?
O7 Co2 C12 85.4(3) . . ?
O6 Co2 C12 30.2(3) . . ?
O5 Co2 C12 30.2(3) . . ?
O22 Co3 O4 102.3(3) 1_545 4_545 ?
O22 Co3 O12 86.0(3) 1_545 . ?
O4 Co3 O12 94.1(3) 4_545 . ?
O22 Co3 O14 97.9(3) 1_545 . ?
O4 Co3 O14 159.5(2) 4_545 . ?
O12 Co3 O14 91.0(3) . . ?
O22 Co3 O13 89.8(3) 1_545 . ?
O4 Co3 O13 89.1(3) 4_545 . ?
O12 Co3 O13 175.2(3) . . ?
O14 Co3 O13 87.3(3) . . ?
O22 Co3 O15 158.1(3) 1_545 . ?
O4 Co3 O15 99.5(2) 4_545 . ?
O12 Co3 O15 93.8(2) . . ?
O14 Co3 O15 60.2(2) . . ?
O13 Co3 O15 89.2(3) . . ?
O22 Co3 C25 127.0(3) 1_545 . ?
O4 Co3 C25 130.6(3) 4_545 . ?
O12 Co3 C25 92.9(3) . . ?
O14 Co3 C25 29.1(3) . . ?
O13 Co3 C25 87.8(3) . . ?
O15 Co3 C25 31.1(3) . . ?
O20 Co4 O17 96.4(3) . 4_465 ?
O20 Co4 N6 88.5(3) . 2_665 ?
O17 Co4 N6 90.8(3) 4_465 2_665 ?
O20 Co4 O19 172.6(3) . . ?
O17 Co4 O19 89.1(3) 4_465 . ?
N6 Co4 O19 86.4(3) 2_665 . ?
O20 Co4 N10 88.6(3) . . ?
O17 Co4 N10 174.8(3) 4_465 . ?
N6 Co4 N10 87.9(3) 2_665 . ?
O19 Co4 N10 85.8(3) . . ?
O20 Co4 O5 92.8(3) . 1_565 ?
O17 Co4 O5 89.3(2) 4_465 1_565 ?
N6 Co4 O5 178.6(3) 2_665 1_565 ?
O19 Co4 O5 92.2(2) . 1_565 ?
N10 Co4 O5 92.0(3) . 1_565 ?
C51 N1 C53 124.7(13) . . ?
C51 N1 C52 110.6(13) . . ?
C53 N1 C52 124.6(13) . . ?
N3 N2 C1 102.4(7) . . ?
N3 N2 Co1 123.0(6) . . ?
C1 N2 Co1 133.1(7) . . ?
N2 C1 C3 110.9(9) . . ?
C4 N4 C5 125.9(8) . . ?
C21 N5 C16 127.1(9) . . ?
C23 N6 N7 100.0(8) . . ?
C23 N6 Co4 131.5(7) . 2_664 ?
N7 N6 Co4 122.1(6) . 2_664 ?
C24 N7 N6 116.1(8) . . ?
C33 N8 C30 128.9(8) . . ?
C36 N10 N11 104.0(8) . . ?
C36 N10 Co4 132.9(7) . . ?
N11 N10 Co4 122.7(6) . . ?
C35 N11 N10 113.8(8) . . ?
C37 N12 C38 121.0(9) . . ?
C37 N12 C39 122.9(9) . . ?
C38 N12 C39 116.0(9) . . ?
C45 N13 C47 126.5(9) . . ?
C49 N14 N15 116.2(10) . . ?
C50 N15 N14 104.8(9) . . ?
C50 N15 Co1 136.8(8) . 3_665 ?
N14 N15 Co1 117.5(7) . 3_665 ?
C51 O1 Co1 126.9(9) . . ?
C11 O3 Co1 137.8(5) . 4_435 ?
C11 O4 Co3 130.5(5) . 4_445 ?
C12 O5 Co4 136.6(6) . 1_545 ?
C12 O5 Co2 88.5(5) . . ?
Co4 O5 Co2 110.2(3) 1_545 . ?
C12 O6 Co2 91.8(6) . . ?
C13 O9 Co2 133.6(6) . . ?
C20 O11 Co1 137.6(6) . 1_565 ?
C20 O12 Co3 128.6(6) . . ?
C25 O14 Co3 93.0(6) . . ?
C25 O15 Co1 139.4(6) . 1_565 ?
C25 O15 Co3 87.9(5) . . ?
Co1 O15 Co3 110.8(3) 1_565 . ?
C32 O16 Co2 127.6(6) . 4 ?
C32 O17 Co4 138.2(6) . 4_565 ?
C37 O19 Co4 124.5(7) . . ?
C40 O20 Co4 139.9(6) . . ?
C40 O21 Co2 134.5(6) . 1_565 ?
C54 O22 Co3 131.9(6) . 1_565 ?
C2 N3 N2 111.6(8) . . ?
C3 C2 N3 109.9(9) . . ?
C2 C3 C1 105.3(9) . . ?
C2 C3 C4 124.3(9) . . ?
C1 C3 C4 129.6(9) . . ?
O2 C4 N4 125.1(9) . . ?
O2 C4 C3 121.2(9) . . ?
N4 C4 C3 113.7(8) . . ?
C10 C5 N4 125.6(8) . . ?
C10 C5 C6 119.7(8) . . ?
N4 C5 C6 114.2(8) . . ?
C7 C6 C5 118.6(8) . . ?
C8 C7 C6 121.4(8) . . ?
C8 C7 C11 120.1(8) . . ?
C6 C7 C11 118.4(8) . . ?
C7 C8 C9 120.2(8) . . ?
C10 C9 C8 119.8(9) . . ?
C10 C9 C12 118.7(8) . . ?
C8 C9 C12 121.3(8) . . ?
C5 C10 C9 120.1(9) . . ?
O4 C11 O3 126.2(7) . . ?
O4 C11 C7 117.9(7) . . ?
O3 C11 C7 115.8(7) . . ?
O6 C12 O5 119.3(9) . . ?
O6 C12 C9 118.4(9) . . ?
O5 C12 C9 122.2(8) . . ?
O6 C12 Co2 58.0(5) . . ?
O5 C12 Co2 61.3(5) . . ?
C9 C12 Co2 176.4(7) . . ?
O8 C13 O9 125.4(9) . . ?
O8 C13 C14 117.6(9) . . ?
O9 C13 C14 116.9(9) . . ?
C15 C14 C19 119.9(9) . . ?
C15 C14 C13 121.3(9) . . ?
C19 C14 C13 118.5(9) . . ?
C16 C15 C14 120.8(9) . . ?
C15 C16 N5 119.8(9) . . ?
C15 C16 C17 120.3(9) . . ?
N5 C16 C17 119.9(9) . . ?
C18 C17 C16 118.8(9) . . ?
C19 C18 C17 119.7(9) . . ?
C19 C18 C20 124.2(9) . . ?
C17 C18 C20 116.1(8) . . ?
C18 C19 C14 120.3(9) . . ?
O11 C20 O12 129.9(9) . . ?
O11 C20 C18 117.8(8) . . ?
O12 C20 C18 112.1(8) . . ?
O10 C21 N5 119.5(10) . . ?
O10 C21 C22 120.2(10) . . ?
N5 C21 C22 120.2(10) . . ?
C21 C22 C24 122.2(10) . . ?
C21 C22 C23 134.1(10) . . ?
C24 C22 C23 103.2(9) . . ?
N6 C23 C22 113.7(9) . . ?
N7 C24 C22 106.9(9) . . ?
O14 C25 O15 118.8(8) . . ?
O14 C25 C26 120.1(9) . . ?
O15 C25 C26 121.1(8) . . ?
O14 C25 Co3 57.9(5) . . ?
O15 C25 Co3 60.9(4) . . ?
C26 C25 Co3 178.0(7) . . ?
C31 C26 C27 120.5(9) . . ?
C31 C26 C25 119.3(9) . . ?
C27 C26 C25 120.0(9) . . ?
C26 C27 C28 117.7(9) . . ?
C29 C28 C27 120.6(9) . . ?
C29 C28 C32 118.0(8) . . ?
C27 C28 C32 121.3(8) . . ?
C30 C29 C28 118.2(9) . . ?
C29 C30 C31 122.4(9) . . ?
C29 C30 N8 114.9(9) . . ?
C31 C30 N8 121.8(9) . . ?
C26 C31 C30 119.4(9) . . ?
O16 C32 O17 127.8(8) . . ?
O16 C32 C28 115.3(8) . . ?
O17 C32 C28 116.8(8) . . ?
O18 C33 N8 121.4(10) . . ?
O18 C33 C34 121.4(9) . . ?
N8 C33 C34 116.7(9) . . ?
C35 C34 C36 104.8(8) . . ?
C35 C34 C33 120.9(9) . . ?
C36 C34 C33 133.9(9) . . ?
N11 C35 C34 103.9(9) . . ?
N10 C36 C34 113.2(9) . . ?
O19 C37 N12 124.2(10) . . ?
O21 C40 O20 121.8(9) . . ?
O21 C40 C41 123.7(9) . . ?
O20 C40 C41 114.4(8) . . ?
C46 C41 C42 123.5(10) . . ?
C46 C41 C40 121.9(10) . . ?
C42 C41 C40 114.5(9) . . ?
C43 C42 C41 116.6(9) . . ?
C42 C43 C44 122.4(10) . . ?
C42 C43 C54 119.2(9) . . ?
C44 C43 C54 118.3(9) . . ?
C43 C44 C45 120.9(9) . . ?
N13 C45 C46 128.5(10) . . ?
N13 C45 C44 118.4(9) . . ?
C46 C45 C44 113.0(9) . . ?
C41 C46 C45 123.3(10) . . ?
O24 C47 N13 120.7(11) . . ?
O24 C47 C48 118.3(11) . . ?
N13 C47 C48 119.3(10) . . ?
C47 C48 C49 123.8(11) . . ?
C47 C48 C50 135.8(11) . . ?
C49 C48 C50 99.9(10) . . ?
N14 C49 C48 104.8(11) . . ?
N15 C50 C48 113.9(11) . . ?
O1 C51 N1 132.9(15) . . ?
O22 C54 O23 125.6(9) . . ?
O22 C54 C43 116.3(8) . . ?
O23 C54 C43 118.0(9) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        67.24
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.101
