# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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#  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.
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#  fide research purposes only. It may contain copyright material
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data_i12740

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H27 Co3 N3 O17'
_chemical_formula_sum            'C25 H27 Co3 N3 O17'
_chemical_formula_weight         818.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   9.1893(3)
_cell_length_b                   26.0295(8)
_cell_length_c                   12.8033(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.3110(10)
_cell_angle_gamma                90.00
_cell_volume                     3057.35(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1660
_exptl_absorpt_coefficient_mu    1.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6571
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_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            20715
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         25.07
_reflns_number_total             5391
_reflns_number_gt                4754
_reflns_threshold_expression     >2\s(I)

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

_refine_special_details          
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0345P)^2^+4.5635P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5391
_refine_ls_number_parameters     478
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0790
_refine_ls_wR_factor_gt          0.0661
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.15314(4) 0.416873(14) 0.47083(3) 0.00883(10) Uani 1 1 d . . .
Co2 Co 0.00729(4) 0.359219(13) 0.24071(3) 0.00854(10) Uani 1 1 d . . .
Co3 Co -0.13678(4) 0.315555(13) -0.01780(3) 0.00849(10) Uani 1 1 d . . .
C1 C 0.4269(3) 0.37039(10) 0.4109(2) 0.0116(6) Uani 1 1 d . . .
C2 C 0.5721(3) 0.36094(10) 0.3962(2) 0.0120(6) Uani 1 1 d . . .
H2 H 0.6001 0.3338 0.3521 0.014 Uiso 1 1 calc R . .
C3 C 0.6772(3) 0.39215(10) 0.4476(2) 0.0109(6) Uani 1 1 d . . .
C4 C 0.6317(3) 0.42945(11) 0.5161(2) 0.0134(6) Uani 1 1 d . . .
H4 H 0.7009 0.4505 0.5537 0.016 Uiso 1 1 calc R . .
C5 C 0.4838(3) 0.43548(11) 0.5287(2) 0.0133(6) Uani 1 1 d . . .
H5 H 0.4532 0.4604 0.5769 0.016 Uiso 1 1 calc R . .
C6 C 0.3060(3) 0.34125(11) 0.3513(2) 0.0122(6) Uani 1 1 d . . .
C7 C 0.8358(3) 0.38643(10) 0.4245(2) 0.0110(6) Uani 1 1 d . . .
C8 C 0.1184(3) 0.61256(10) 0.1935(2) 0.0105(5) Uani 1 1 d . . .
C9 C 0.1043(3) 0.56939(10) 0.2554(2) 0.0117(6) Uani 1 1 d . . .
H9 H 0.0976 0.5726 0.3289 0.014 Uiso 1 1 calc R . .
C10 C 0.1000(3) 0.52141(10) 0.2079(2) 0.0116(6) Uani 1 1 d . . .
C11 C 0.1105(3) 0.51867(11) 0.1003(2) 0.0142(6) Uani 1 1 d . . .
H11 H 0.1085 0.4863 0.0660 0.017 Uiso 1 1 calc R . .
C12 C 0.1240(3) 0.56368(11) 0.0434(2) 0.0134(6) Uani 1 1 d . . .
H12 H 0.1308 0.5615 -0.0302 0.016 Uiso 1 1 calc R . .
C13 C 0.0845(3) 0.47346(10) 0.2718(2) 0.0112(6) Uani 1 1 d . . .
C14 C 0.1229(3) 0.66592(10) 0.2398(2) 0.0114(6) Uani 1 1 d . . .
C15 C 0.5873(3) 0.34864(11) 0.0673(2) 0.0135(6) Uani 1 1 d . . .
C16 C 0.4429(3) 0.35632(11) 0.0863(2) 0.0140(6) Uani 1 1 d . . .
H16 H 0.4166 0.3779 0.1420 0.017 Uiso 1 1 calc R . .
C17 C 0.3362(3) 0.33203(11) 0.0229(2) 0.0151(6) Uani 1 1 d . . .
C18 C 0.3809(3) 0.30177(12) -0.0590(2) 0.0196(6) Uani 1 1 d . . .
H18 H 0.3109 0.2846 -0.1041 0.024 Uiso 1 1 calc R . .
C19 C 0.5283(3) 0.29693(12) -0.0742(2) 0.0196(6) Uani 1 1 d . . .
H19 H 0.5574 0.2767 -0.1311 0.024 Uiso 1 1 calc R . .
C20 C 0.1773(3) 0.33687(11) 0.0466(2) 0.0135(6) Uani 1 1 d . . .
C21 C 0.7080(3) 0.37141(11) 0.1383(2) 0.0115(6) Uani 1 1 d . . .
N1 N 0.3825(2) 0.40747(9) 0.47526(17) 0.0116(5) Uani 1 1 d . . .
N2 N 0.1278(2) 0.60998(8) 0.08865(17) 0.0114(5) Uani 1 1 d . . .
N3 N 0.6313(2) 0.31955(9) -0.01196(18) 0.0137(5) Uani 1 1 d . . .
O1 O 0.17920(19) 0.36207(7) 0.35581(14) 0.0114(4) Uani 1 1 d . . .
O2 O 0.3326(2) 0.30159(7) 0.30388(15) 0.0170(4) Uani 1 1 d . . .
O3 O 0.86900(19) 0.34989(7) 0.36622(14) 0.0111(4) Uani 1 1 d . . .
O4 O 0.92268(19) 0.41933(7) 0.46503(14) 0.0112(4) Uani 1 1 d . . .
O5 O 0.15515(19) 0.47334(7) 0.35913(14) 0.0116(4) Uani 1 1 d . . .
O6 O 0.00408(19) 0.43875(7) 0.23247(14) 0.0123(4) Uani 1 1 d . . .
O7 O 0.1088(2) 0.66991(7) 0.33597(14) 0.0165(4) Uani 1 1 d . . .
O8 O 0.1399(2) 0.70316(7) 0.17800(14) 0.0120(4) Uani 1 1 d . . .
O9 O 0.1513(2) 0.36480(7) 0.12269(14) 0.0143(4) Uani 1 1 d . . .
O10 O 0.0869(2) 0.31235(7) -0.01205(15) 0.0160(4) Uani 1 1 d . . .
O11 O 0.6787(2) 0.40651(8) 0.19728(15) 0.0171(4) Uani 1 1 d . . .
O12 O 0.83356(19) 0.35035(7) 0.13017(14) 0.0107(4) Uani 1 1 d . . .
O13 O 0.1472(2) 0.47620(8) 0.57773(15) 0.0158(4) Uani 1 1 d D . .
O14 O 0.0383(2) 0.27887(7) 0.23639(15) 0.0145(4) Uani 1 1 d D . .
O15 O -0.1557(2) 0.23723(8) 0.00788(16) 0.0193(5) Uani 1 1 d D . .
O30 O 0.1430(2) 0.36315(8) 0.59057(17) 0.0229(5) Uani 1 1 d D . .
C31A C 0.2179(9) 0.3108(3) 0.5895(6) 0.0380(18) Uani 0.50 1 d PD A 1
H31A H 0.2447 0.3027 0.5175 0.046 Uiso 0.50 1 calc PR A 1
H31B H 0.1499 0.2839 0.6116 0.046 Uiso 0.50 1 calc PR A 1
C32A C 0.3559(11) 0.3109(5) 0.6637(10) 0.066(4) Uani 0.50 1 d PD A 1
H32A H 0.4197 0.3392 0.6451 0.079 Uiso 0.50 1 calc PR A 1
H32B H 0.4076 0.2782 0.6573 0.079 Uiso 0.50 1 calc PR A 1
H32C H 0.3282 0.3153 0.7360 0.079 Uiso 0.50 1 calc PR A 1
C31B C 0.2509(10) 0.3428(4) 0.6678(7) 0.061(3) Uani 0.50 1 d PD A 2
H31C H 0.2053 0.3374 0.7351 0.073 Uiso 0.50 1 calc PR A 2
H31D H 0.3314 0.3678 0.6795 0.073 Uiso 0.50 1 calc PR A 2
C32B C 0.3138(13) 0.2897(4) 0.6277(10) 0.062(4) Uani 0.50 1 d PD A 2
H32D H 0.2329 0.2662 0.6092 0.075 Uiso 0.50 1 calc PR A 2
H32E H 0.3775 0.2743 0.6832 0.075 Uiso 0.50 1 calc PR A 2
H32F H 0.3697 0.2959 0.5660 0.075 Uiso 0.50 1 calc PR A 2
O40 O 0.3118(4) 0.49253(10) 0.7486(2) 0.0684(11) Uani 1 1 d . C .
H40 H 0.3051 0.5236 0.7653 0.103 Uiso 1 1 calc R . .
C41 C 0.3375(5) 0.46208(17) 0.8411(3) 0.0502(11) Uani 1 1 d . . .
H41A H 0.2799 0.4299 0.8361 0.060 Uiso 0.50 1 calc PR B 1
H41B H 0.3101 0.4813 0.9037 0.060 Uiso 0.50 1 calc PR B 1
H41C H 0.3135 0.4258 0.8247 0.060 Uiso 0.50 1 d PR B 2
H41D H 0.2734 0.4738 0.8960 0.060 Uiso 0.50 1 d PR B 2
C42A C 0.492(6) 0.4508(19) 0.847(3) 0.094(10) Uani 0.50 1 d P C 1
H42A H 0.5162 0.4297 0.9095 0.142 Uiso 0.50 1 calc PR C 1
H42B H 0.5474 0.4830 0.8526 0.142 Uiso 0.50 1 calc PR C 1
H42C H 0.5175 0.4321 0.7847 0.142 Uiso 0.50 1 calc PR C 1
C42B C 0.494(6) 0.4669(18) 0.884(3) 0.094(10) Uani 0.50 1 d P C 2
H42D H 0.5086 0.4456 0.9466 0.142 Uiso 0.50 1 calc PR C 2
H42E H 0.5147 0.5029 0.9017 0.142 Uiso 0.50 1 calc PR C 2
H42F H 0.5593 0.4554 0.8308 0.142 Uiso 0.50 1 calc PR C 2
H131 H 0.122(6) 0.5052(11) 0.562(4) 0.113 Uiso 1 1 d D D 4
H132 H 0.193(6) 0.479(2) 0.635(3) 0.113 Uiso 1 1 d D E 4
H141 H -0.011(5) 0.2579(19) 0.266(4) 0.113 Uiso 1 1 d D F 4
H142 H 0.120(3) 0.275(2) 0.262(4) 0.113 Uiso 1 1 d D G 4
H151 H -0.134(6) 0.2182(19) -0.039(3) 0.113 Uiso 1 1 d D H 4
H152 H -0.138(7) 0.222(2) 0.063(2) 0.113 Uiso 1 1 d D I 4
H30 H 0.060(3) 0.358(2) 0.613(5) 0.113 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.00692(19) 0.01031(19) 0.00923(18) 0.00001(14) 0.00014(14) 0.00004(14)
Co2 0.00739(19) 0.00889(19) 0.00927(18) -0.00076(14) -0.00014(14) -0.00049(14)
Co3 0.00776(19) 0.00892(19) 0.00875(18) -0.00008(14) 0.00012(14) -0.00017(14)
C1 0.0111(14) 0.0119(14) 0.0117(13) 0.0019(11) 0.0003(11) -0.0006(11)
C2 0.0129(14) 0.0119(14) 0.0111(13) 0.0006(11) 0.0005(11) 0.0026(11)
C3 0.0117(14) 0.0109(14) 0.0102(13) 0.0011(11) 0.0004(10) -0.0002(11)
C4 0.0104(14) 0.0168(15) 0.0129(14) 0.0011(11) -0.0015(11) -0.0012(11)
C5 0.0137(14) 0.0139(14) 0.0124(13) -0.0017(11) 0.0013(11) -0.0014(11)
C6 0.0107(14) 0.0123(14) 0.0136(13) 0.0016(11) 0.0001(11) 0.0001(11)
C7 0.0106(14) 0.0124(14) 0.0098(13) 0.0035(11) 0.0003(10) 0.0015(11)
C8 0.0081(13) 0.0110(14) 0.0125(13) -0.0004(11) 0.0007(10) 0.0003(10)
C9 0.0116(14) 0.0138(14) 0.0096(13) -0.0009(11) -0.0001(10) -0.0004(11)
C10 0.0093(13) 0.0122(14) 0.0131(13) 0.0001(11) -0.0010(10) -0.0004(11)
C11 0.0166(14) 0.0112(14) 0.0146(14) -0.0030(11) 0.0001(11) -0.0005(11)
C12 0.0179(15) 0.0140(15) 0.0083(13) -0.0008(11) 0.0001(11) -0.0003(11)
C13 0.0092(13) 0.0114(14) 0.0132(13) -0.0010(11) 0.0026(11) 0.0020(11)
C14 0.0091(14) 0.0125(14) 0.0125(14) -0.0020(11) 0.0006(10) -0.0003(11)
C15 0.0120(14) 0.0153(14) 0.0131(13) 0.0006(11) 0.0008(11) 0.0017(11)
C16 0.0142(14) 0.0166(15) 0.0113(13) -0.0012(11) 0.0014(11) -0.0005(11)
C17 0.0137(15) 0.0173(15) 0.0144(14) 0.0003(12) 0.0009(11) 0.0003(11)
C18 0.0137(15) 0.0240(16) 0.0210(15) -0.0095(13) -0.0009(12) -0.0031(12)
C19 0.0152(15) 0.0258(17) 0.0180(15) -0.0102(13) 0.0008(12) -0.0001(13)
C20 0.0108(14) 0.0158(14) 0.0138(14) 0.0029(12) -0.0004(11) 0.0012(11)
C21 0.0119(14) 0.0141(14) 0.0088(13) 0.0017(11) 0.0017(10) -0.0021(11)
N1 0.0103(11) 0.0119(12) 0.0126(11) 0.0008(9) 0.0001(9) 0.0003(9)
N2 0.0127(12) 0.0121(12) 0.0095(11) -0.0006(9) 0.0008(9) -0.0006(9)
N3 0.0116(12) 0.0154(12) 0.0140(11) -0.0031(10) 0.0007(9) -0.0008(9)
O1 0.0076(9) 0.0125(10) 0.0139(9) -0.0008(8) -0.0010(7) 0.0006(7)
O2 0.0125(10) 0.0149(11) 0.0231(11) -0.0042(9) -0.0036(8) 0.0020(8)
O3 0.0104(9) 0.0113(10) 0.0119(9) -0.0015(8) 0.0030(7) 0.0000(7)
O4 0.0083(9) 0.0115(10) 0.0139(9) -0.0009(8) -0.0003(7) -0.0007(8)
O5 0.0140(10) 0.0109(10) 0.0098(9) 0.0004(7) -0.0003(7) -0.0011(8)
O6 0.0134(10) 0.0090(10) 0.0141(10) -0.0005(8) -0.0018(8) -0.0009(8)
O7 0.0280(12) 0.0133(10) 0.0086(9) -0.0022(8) 0.0040(8) -0.0025(9)
O8 0.0150(10) 0.0093(10) 0.0118(9) 0.0004(8) 0.0012(8) -0.0008(8)
O9 0.0123(10) 0.0170(10) 0.0138(10) -0.0034(8) 0.0037(8) -0.0015(8)
O10 0.0101(10) 0.0191(11) 0.0188(10) -0.0049(9) -0.0003(8) 0.0006(8)
O11 0.0148(10) 0.0193(11) 0.0171(10) -0.0068(9) 0.0010(8) 0.0009(8)
O12 0.0083(9) 0.0141(10) 0.0097(9) -0.0008(7) -0.0007(7) 0.0005(7)
O13 0.0180(11) 0.0162(10) 0.0132(10) -0.0022(8) -0.0001(8) 0.0024(8)
O14 0.0147(10) 0.0104(10) 0.0184(10) -0.0008(8) 0.0013(8) -0.0015(8)
O15 0.0310(12) 0.0122(11) 0.0146(10) 0.0025(8) 0.0013(9) 0.0013(9)
O30 0.0182(11) 0.0254(12) 0.0253(12) 0.0139(10) 0.0035(9) 0.0022(9)
C31A 0.043(5) 0.041(5) 0.031(4) 0.002(4) 0.008(4) -0.002(4)
C32A 0.048(6) 0.089(10) 0.059(8) 0.027(7) -0.017(5) -0.004(7)
C31B 0.052(6) 0.075(7) 0.057(6) 0.008(5) 0.010(5) -0.012(5)
C32B 0.073(9) 0.049(7) 0.070(9) -0.001(6) 0.051(8) -0.003(6)
O40 0.115(3) 0.0277(15) 0.0549(18) -0.0207(14) -0.0621(19) 0.0292(17)
C41 0.055(3) 0.042(2) 0.052(3) -0.005(2) -0.012(2) 0.008(2)
C42A 0.059(4) 0.12(3) 0.10(2) 0.054(15) -0.029(17) 0.000(15)
C42B 0.059(4) 0.12(3) 0.10(2) 0.054(15) -0.029(17) 0.000(15)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O5 2.0515(18) . ?
Co1 O13 2.0664(19) . ?
Co1 O1 2.0740(18) . ?
Co1 O30 2.081(2) . ?
Co1 O4 2.1158(18) 1_455 ?
Co1 N1 2.119(2) . ?
Co2 O9 2.0702(19) . ?
Co2 O6 2.0730(18) . ?
Co2 O12 2.0842(18) 1_455 ?
Co2 O1 2.0986(18) . ?
Co2 O14 2.112(2) . ?
Co2 O3 2.1194(18) 1_455 ?
Co3 O10 2.0543(19) . ?
Co3 O15 2.074(2) . ?
Co3 O8 2.1066(18) 3_565 ?
Co3 O12 2.1315(18) 1_455 ?
Co3 N3 2.139(2) 1_455 ?
Co3 N2 2.144(2) 3_565 ?
C1 N1 1.348(4) . ?
C1 C2 1.381(4) . ?
C1 C6 1.514(4) . ?
C2 C3 1.397(4) . ?
C3 C4 1.389(4) . ?
C3 C7 1.511(4) . ?
C4 C5 1.387(4) . ?
C5 N1 1.339(4) . ?
C6 O2 1.229(3) . ?
C6 O1 1.289(3) . ?
C7 O3 1.258(3) . ?
C7 O4 1.262(3) . ?
C8 N2 1.352(3) . ?
C8 C9 1.385(4) . ?
C8 C14 1.510(4) . ?
C9 C10 1.389(4) . ?
C10 C11 1.388(4) . ?
C10 C13 1.504(4) . ?
C11 C12 1.389(4) . ?
C12 N2 1.337(4) . ?
C13 O6 1.254(3) . ?
C13 O5 1.260(3) . ?
C14 O7 1.249(3) . ?
C14 O8 1.267(3) . ?
C15 N3 1.347(4) . ?
C15 C16 1.377(4) . ?
C15 C21 1.514(4) . ?
C16 C17 1.389(4) . ?
C17 C18 1.392(4) . ?
C17 C20 1.514(4) . ?
C18 C19 1.385(4) . ?
C19 N3 1.338(4) . ?
C20 O9 1.249(3) . ?
C20 O10 1.261(3) . ?
C21 O11 1.225(3) . ?
C21 O12 1.287(3) . ?
N2 Co3 2.144(2) 3_565 ?
N3 Co3 2.139(2) 1_655 ?
O3 Co2 2.1194(18) 1_655 ?
O4 Co1 2.1158(18) 1_655 ?
O8 Co3 2.1066(18) 3_565 ?
O12 Co2 2.0842(18) 1_655 ?
O12 Co3 2.1315(18) 1_655 ?
O30 C31B 1.459(9) . ?
O30 C31A 1.527(8) . ?
C31A C32A 1.540(10) . ?
C31B C32B 1.594(11) . ?
O40 C41 1.433(5) . ?
C41 C42A 1.45(6) . ?
C41 C42B 1.51(5) . ?

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
O5 Co1 O13 85.87(8) . . ?
O5 Co1 O1 89.52(7) . . ?
O13 Co1 O1 173.16(8) . . ?
O5 Co1 O30 175.96(8) . . ?
O13 Co1 O30 90.59(9) . . ?
O1 Co1 O30 94.18(8) . . ?
O5 Co1 O4 90.18(7) . 1_455 ?
O13 Co1 O4 86.32(8) . 1_455 ?
O1 Co1 O4 98.76(7) . 1_455 ?
O30 Co1 O4 87.64(8) . 1_455 ?
O5 Co1 N1 93.01(8) . . ?
O13 Co1 N1 97.65(8) . . ?
O1 Co1 N1 77.53(8) . . ?
O30 Co1 N1 89.39(8) . . ?
O4 Co1 N1 175.07(8) 1_455 . ?
O9 Co2 O6 84.30(7) . . ?
O9 Co2 O12 90.51(7) . 1_455 ?
O6 Co2 O12 93.90(7) . 1_455 ?
O9 Co2 O1 91.33(7) . . ?
O6 Co2 O1 90.48(7) . . ?
O12 Co2 O1 175.40(7) 1_455 . ?
O9 Co2 O14 87.55(8) . . ?
O6 Co2 O14 171.55(8) . . ?
O12 Co2 O14 88.39(7) 1_455 . ?
O1 Co2 O14 87.48(7) . . ?
O9 Co2 O3 176.28(7) . 1_455 ?
O6 Co2 O3 98.38(7) . 1_455 ?
O12 Co2 O3 91.89(7) 1_455 1_455 ?
O1 Co2 O3 86.08(7) . 1_455 ?
O14 Co2 O3 89.67(7) . 1_455 ?
O10 Co3 O15 92.72(8) . . ?
O10 Co3 O8 89.02(7) . 3_565 ?
O15 Co3 O8 86.02(8) . 3_565 ?
O10 Co3 O12 99.46(7) . 1_455 ?
O15 Co3 O12 105.10(8) . 1_455 ?
O8 Co3 O12 165.54(7) 3_565 1_455 ?
O10 Co3 N3 175.92(8) . 1_455 ?
O15 Co3 N3 87.09(9) . 1_455 ?
O8 Co3 N3 95.03(8) 3_565 1_455 ?
O12 Co3 N3 76.67(8) 1_455 1_455 ?
O10 Co3 N2 89.37(8) . 3_565 ?
O15 Co3 N2 164.06(8) . 3_565 ?
O8 Co3 N2 78.22(8) 3_565 3_565 ?
O12 Co3 N2 90.11(8) 1_455 3_565 ?
N3 Co3 N2 91.93(9) 1_455 3_565 ?
N1 C1 C2 122.7(2) . . ?
N1 C1 C6 115.3(2) . . ?
C2 C1 C6 121.9(2) . . ?
C1 C2 C3 118.7(3) . . ?
C4 C3 C2 118.6(3) . . ?
C4 C3 C7 121.4(2) . . ?
C2 C3 C7 119.9(2) . . ?
C5 C4 C3 119.0(3) . . ?
N1 C5 C4 122.4(3) . . ?
O2 C6 O1 125.5(2) . . ?
O2 C6 C1 120.6(2) . . ?
O1 C6 C1 113.9(2) . . ?
O3 C7 O4 126.0(2) . . ?
O3 C7 C3 117.4(2) . . ?
O4 C7 C3 116.6(2) . . ?
N2 C8 C9 122.7(2) . . ?
N2 C8 C14 115.7(2) . . ?
C9 C8 C14 121.5(2) . . ?
C8 C9 C10 118.7(2) . . ?
C9 C10 C11 118.6(3) . . ?
C9 C10 C13 120.6(2) . . ?
C11 C10 C13 120.8(2) . . ?
C10 C11 C12 119.4(3) . . ?
N2 C12 C11 122.3(2) . . ?
O6 C13 O5 128.0(3) . . ?
O6 C13 C10 116.8(2) . . ?
O5 C13 C10 115.2(2) . . ?
O7 C14 O8 125.1(2) . . ?
O7 C14 C8 117.5(2) . . ?
O8 C14 C8 117.4(2) . . ?
N3 C15 C16 123.3(3) . . ?
N3 C15 C21 115.5(2) . . ?
C16 C15 C21 121.1(2) . . ?
C15 C16 C17 119.1(3) . . ?
C16 C17 C18 118.0(3) . . ?
C16 C17 C20 120.1(2) . . ?
C18 C17 C20 121.9(3) . . ?
C19 C18 C17 119.4(3) . . ?
N3 C19 C18 122.7(3) . . ?
O9 C20 O10 127.6(3) . . ?
O9 C20 C17 115.8(2) . . ?
O10 C20 C17 116.6(2) . . ?
O11 C21 O12 126.7(2) . . ?
O11 C21 C15 118.9(2) . . ?
O12 C21 C15 114.4(2) . . ?
C5 N1 C1 118.4(2) . . ?
C5 N1 Co1 127.72(19) . . ?
C1 N1 Co1 113.71(17) . . ?
C12 N2 C8 118.3(2) . . ?
C12 N2 Co3 129.24(18) . 3_565 ?
C8 N2 Co3 112.43(17) . 3_565 ?
C19 N3 C15 117.6(2) . . ?
C19 N3 Co3 129.04(19) . 1_655 ?
C15 N3 Co3 113.39(18) . 1_655 ?
C6 O1 Co1 117.56(16) . . ?
C6 O1 Co2 126.81(17) . . ?
Co1 O1 Co2 114.19(8) . . ?
C7 O3 Co2 122.70(17) . 1_655 ?
C7 O4 Co1 127.05(17) . 1_655 ?
C13 O5 Co1 126.55(17) . . ?
C13 O6 Co2 133.82(17) . . ?
C14 O8 Co3 115.87(16) . 3_565 ?
C20 O9 Co2 133.41(18) . . ?
C20 O10 Co3 128.61(18) . . ?
C21 O12 Co2 123.56(16) . 1_655 ?
C21 O12 Co3 114.47(16) . 1_655 ?
Co2 O12 Co3 121.22(8) 1_655 1_655 ?
C31B O30 C31A 52.6(5) . . ?
C31B O30 Co1 133.3(4) . . ?
C31A O30 Co1 123.6(3) . . ?
O30 C31A C32A 110.4(7) . . ?
O30 C31B C32B 110.0(8) . . ?
O40 C41 C42A 106(2) . . ?
O40 C41 C42B 111(2) . . ?
C42A C41 C42B 24(3) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.090
_database_code_depnum_ccdc_archive 'CCDC 961773'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                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.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_a13207

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H32 Co4 N4 O26'
_chemical_formula_sum            'C28 H32 Co4 N4 O26'
_chemical_formula_weight         1076.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   19.0317(8)
_cell_length_b                   7.4124(4)
_cell_length_c                   26.3256(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.092(2)
_cell_angle_gamma                90.00
_cell_volume                     3713.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2176
_exptl_absorpt_coefficient_mu    1.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4440
_exptl_absorpt_correction_T_max  0.9292
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_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            25321
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         0.77
_diffrn_reflns_theta_max         25.03
_reflns_number_total             6351
_reflns_number_gt                6142
_reflns_threshold_expression     >2\s(I)

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

_refine_special_details          
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0333P)^2^+0.7525P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6351
_refine_ls_number_parameters     620
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0680
_refine_ls_wR_factor_gt          0.0671
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.022658(19) 0.18012(6) 1.171582(17) 0.01404(10) Uani 1 1 d . . .
Co2 Co 0.91573(2) 0.25819(6) 1.054147(18) 0.01549(10) Uani 1 1 d . . .
Co3 Co 0.479031(19) 0.26618(5) 0.920227(17) 0.01432(10) Uani 1 1 d . . .
Co4 Co 0.58325(2) 0.36254(5) 0.803616(16) 0.01336(10) Uani 1 1 d . . .
C1 C 1.07392(15) 0.2346(4) 1.06961(13) 0.0195(7) Uani 1 1 d . . .
C2 C 1.13861(15) 0.1960(4) 1.10063(12) 0.0153(6) Uani 1 1 d . . .
C3 C 1.20483(14) 0.2080(4) 1.07943(13) 0.0189(7) Uani 1 1 d . . .
H3 H 1.2104 0.2416 1.0448 0.023 Uiso 1 1 calc R . .
C4 C 1.26290(15) 0.1703(4) 1.10919(13) 0.0182(7) Uani 1 1 d . . .
C5 C 1.33598(15) 0.1829(4) 1.08662(13) 0.0200(7) Uani 1 1 d . . .
C6 C 1.25269(15) 0.1206(5) 1.15921(13) 0.0266(8) Uani 1 1 d . . .
H6 H 1.2916 0.0925 1.1804 0.032 Uiso 1 1 calc R . .
C7 C 1.18426(16) 0.1123(5) 1.17822(12) 0.0273(8) Uani 1 1 d . . .
H7 H 1.1774 0.0783 1.2126 0.033 Uiso 1 1 calc R . .
C8 C 0.86311(14) 0.2837(4) 0.66782(12) 0.0154(6) Uani 1 1 d . . .
C9 C 0.90152(15) 0.2826(4) 0.94312(13) 0.0178(7) Uani 1 1 d . . .
C10 C 0.82658(15) 0.3035(4) 0.96179(12) 0.0160(6) Uani 1 1 d . . .
C11 C 0.76995(15) 0.3158(4) 0.92970(12) 0.0168(6) Uani 1 1 d . . .
H11 H 0.7765 0.3148 0.8939 0.020 Uiso 1 1 calc R . .
C12 C 0.70253(15) 0.3298(4) 0.95011(12) 0.0175(7) Uani 1 1 d . . .
C13 C 0.63760(15) 0.3341(4) 0.91660(12) 0.0154(6) Uani 1 1 d . . .
C14 C 0.69658(15) 0.3374(5) 1.00241(13) 0.0277(8) Uani 1 1 d . . .
H14 H 0.6517 0.3503 1.0178 0.033 Uiso 1 1 calc R . .
C15 C 0.75573(16) 0.3261(5) 1.03199(13) 0.0308(9) Uani 1 1 d . . .
H15 H 0.7507 0.3330 1.0678 0.037 Uiso 1 1 calc R . .
C16 C 0.42656(15) 0.3494(4) 0.82091(12) 0.0163(7) Uani 1 1 d . . .
C17 C 0.36161(15) 0.2965(4) 0.85097(12) 0.0157(6) Uani 1 1 d . . .
C18 C 0.29519(14) 0.3111(4) 0.83049(13) 0.0188(7) Uani 1 1 d . . .
H18 H 0.2888 0.3566 0.7971 0.023 Uiso 1 1 calc R . .
C19 C 0.23781(16) 0.2586(4) 0.85922(13) 0.0193(7) Uani 1 1 d . . .
C20 C 0.16466(15) 0.2712(4) 0.83749(13) 0.0204(7) Uani 1 1 d . . .
C21 C 0.25012(16) 0.1915(5) 0.90758(14) 0.0284(8) Uani 1 1 d . . .
H21 H 0.2121 0.1518 0.9281 0.034 Uiso 1 1 calc R . .
C22 C 0.31823(16) 0.1828(5) 0.92559(13) 0.0267(8) Uani 1 1 d . . .
H22 H 0.3261 0.1375 0.9589 0.032 Uiso 1 1 calc R . .
C23 C 0.59801(14) 0.3083(4) 0.69274(13) 0.0159(7) Uani 1 1 d . . .
C24 C 0.67323(14) 0.3282(4) 0.71128(12) 0.0150(6) Uani 1 1 d . . .
C25 C 0.73036(14) 0.2969(4) 0.68031(12) 0.0153(6) Uani 1 1 d . . .
H25 H 0.7237 0.2616 0.6460 0.018 Uiso 1 1 calc R . .
C26 C 0.79755(14) 0.3175(4) 0.69979(12) 0.0173(7) Uani 1 1 d . . .
C27 C 0.80404(15) 0.3725(5) 0.75004(12) 0.0227(7) Uani 1 1 d . . .
H27 H 0.8492 0.3906 0.7646 0.027 Uiso 1 1 calc R . .
C28 C 0.74438(15) 0.4006(5) 0.77856(12) 0.0237(7) Uani 1 1 d . . .
H28 H 0.7497 0.4387 0.8128 0.028 Uiso 1 1 calc R . .
N1 N 1.12813(12) 0.1506(3) 1.14950(10) 0.0178(6) Uani 1 1 d . . .
N2 N 0.82033(12) 0.3059(4) 1.01269(10) 0.0201(6) Uani 1 1 d . . .
N3 N 0.37346(13) 0.2355(3) 0.89817(10) 0.0181(6) Uani 1 1 d . . .
N4 N 0.67929(13) 0.3769(4) 0.76045(10) 0.0173(6) Uani 1 1 d . . .
O1 O 1.01474(10) 0.2159(3) 1.09301(9) 0.0182(5) Uani 1 1 d . . .
O2 O 1.08141(12) 0.2787(4) 1.02539(9) 0.0372(7) Uani 1 1 d . . .
O3 O 1.38691(10) 0.1390(3) 1.11466(8) 0.0216(5) Uani 1 1 d . . .
O4 O 1.34090(12) 0.2359(4) 1.04188(10) 0.0341(7) Uani 1 1 d . . .
O5 O 0.91967(11) 0.2960(3) 0.69135(9) 0.0229(5) Uani 1 1 d . . .
O6 O 0.85476(10) 0.2496(3) 0.62165(9) 0.0219(5) Uani 1 1 d . . .
O7 O 0.94739(11) 0.2508(3) 0.97595(9) 0.0266(6) Uani 1 1 d . . .
O8 O 0.91157(12) 0.2975(3) 0.89603(9) 0.0257(5) Uani 1 1 d . . .
O9 O 0.58220(11) 0.2850(3) 0.93873(9) 0.0240(5) Uani 1 1 d . . .
O10 O 0.64414(10) 0.3839(3) 0.87169(8) 0.0207(5) Uani 1 1 d . . .
O11 O 0.48567(10) 0.3214(3) 0.84264(8) 0.0187(5) Uani 1 1 d . . .
O12 O 0.41808(11) 0.4144(3) 0.77870(8) 0.0273(5) Uani 1 1 d . . .
O13 O 0.15814(12) 0.3448(4) 0.79521(10) 0.0369(7) Uani 1 1 d . . .
O14 O 0.11511(11) 0.2078(4) 0.86361(10) 0.0340(6) Uani 1 1 d . . .
O15 O 0.55031(10) 0.3257(3) 0.72565(8) 0.0171(5) Uani 1 1 d . . .
O16 O 0.58914(11) 0.2789(3) 0.64628(8) 0.0196(5) Uani 1 1 d . . .
O17 O 1.00958(10) -0.0987(3) 1.16817(9) 0.0189(5) Uani 1 1 d D . .
O18 O 1.04239(13) 0.4573(3) 1.17872(10) 0.0302(6) Uani 1 1 d D . .
O19 O 1.03485(11) 0.1674(3) 1.25198(9) 0.0197(5) Uani 1 1 d D . .
O20 O 0.93613(12) 0.5263(3) 1.06200(9) 0.0283(6) Uani 1 1 d D . .
O21 O 0.90509(14) -0.0155(3) 1.05057(9) 0.0309(6) Uani 1 1 d D . .
O22 O 0.49029(10) -0.0153(3) 0.91697(8) 0.0187(5) Uani 1 1 d D . .
O23 O 0.45777(12) 0.5398(3) 0.93122(9) 0.0257(5) Uani 1 1 d D . .
O24 O 0.46525(11) 0.2425(3) 1.00060(9) 0.0193(5) Uani 1 1 d D . .
O25 O 0.56899(11) 0.6351(3) 0.80469(9) 0.0210(5) Uani 1 1 d D . .
O26 O 0.59481(14) 0.0916(3) 0.80666(9) 0.0286(5) Uani 1 1 d D . .
H191 H 1.0756(12) 0.174(5) 1.2630(15) 0.043 Uiso 1 1 d D . .
H192 H 1.0163(18) 0.252(4) 1.2648(16) 0.043 Uiso 1 1 d D . .
H261 H 0.603(2) 0.027(4) 0.8309(10) 0.043 Uiso 1 1 d D . .
H262 H 0.586(2) 0.029(5) 0.7837(10) 0.043 Uiso 1 1 d D . .
H181 H 1.0470(19) 0.518(5) 1.1519(10) 0.043 Uiso 1 1 d D . .
H182 H 1.0104(15) 0.508(5) 1.1920(13) 0.043 Uiso 1 1 d D . .
H171 H 0.9702(11) -0.129(5) 1.1602(15) 0.043 Uiso 1 1 d D . .
H172 H 1.0380(15) -0.150(5) 1.1514(14) 0.043 Uiso 1 1 d D . .
H251 H 0.5378(16) 0.695(5) 0.7947(15) 0.043 Uiso 1 1 d D . .
H252 H 0.5882(18) 0.687(5) 0.8276(12) 0.043 Uiso 1 1 d D . .
H241 H 0.4883(17) 0.163(4) 1.0140(15) 0.043 Uiso 1 1 d D . .
H242 H 0.4248(12) 0.242(5) 1.0114(16) 0.043 Uiso 1 1 d D . .
H231 H 0.4810(19) 0.581(5) 0.9533(11) 0.043 Uiso 1 1 d D . .
H232 H 0.450(2) 0.603(5) 0.9076(11) 0.043 Uiso 1 1 d D . .
H221 H 0.4640(15) -0.070(5) 0.8986(13) 0.043 Uiso 1 1 d D . .
H222 H 0.5295(11) -0.049(5) 0.9103(15) 0.043 Uiso 1 1 d D . .
H211 H 0.895(2) -0.073(5) 1.0752(10) 0.043 Uiso 1 1 d D . .
H212 H 0.922(2) -0.080(5) 1.0296(11) 0.043 Uiso 1 1 d D . .
H201 H 0.941(2) 0.587(5) 1.0373(10) 0.043 Uiso 1 1 d D . .
H202 H 0.920(2) 0.585(5) 1.0843(10) 0.043 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.01107(18) 0.0197(2) 0.0113(2) 0.00136(17) 0.00245(19) 0.00031(15)
Co2 0.01196(19) 0.0238(2) 0.0107(2) 0.00188(17) 0.0008(2) -0.00036(17)
Co3 0.01144(18) 0.0205(2) 0.0111(2) 0.00209(17) 0.00052(19) -0.00087(17)
Co4 0.01150(17) 0.0186(2) 0.0100(2) -0.00043(17) 0.00198(19) 0.00037(15)
C1 0.0168(15) 0.0250(18) 0.0168(18) -0.0013(14) 0.0016(14) 0.0007(12)
C2 0.0139(14) 0.0209(17) 0.0110(16) -0.0014(13) 0.0008(12) 0.0004(11)
C3 0.0157(14) 0.0260(18) 0.0149(18) 0.0002(15) 0.0018(13) -0.0006(12)
C4 0.0160(14) 0.0232(18) 0.0153(17) 0.0004(14) 0.0037(13) 0.0020(12)
C5 0.0143(14) 0.0286(19) 0.0170(18) -0.0032(15) 0.0026(14) 0.0010(12)
C6 0.0148(14) 0.049(2) 0.0161(17) 0.0068(16) -0.0021(13) 0.0073(13)
C7 0.0208(15) 0.050(2) 0.0111(16) 0.0081(16) 0.0022(13) 0.0056(14)
C8 0.0138(13) 0.0180(16) 0.0143(17) 0.0000(13) 0.0037(14) -0.0004(11)
C9 0.0155(15) 0.0263(19) 0.0116(17) -0.0008(14) 0.0027(13) 0.0001(11)
C10 0.0169(14) 0.0212(17) 0.0100(16) -0.0008(13) 0.0023(13) -0.0028(11)
C11 0.0167(14) 0.0228(17) 0.0110(16) -0.0004(13) 0.0025(13) -0.0011(11)
C12 0.0160(14) 0.0223(17) 0.0143(16) 0.0009(14) 0.0006(13) 0.0006(12)
C13 0.0148(14) 0.0186(16) 0.0129(16) -0.0013(13) -0.0011(13) 0.0013(11)
C14 0.0145(14) 0.053(2) 0.0154(18) 0.0023(17) 0.0053(13) 0.0023(14)
C15 0.0186(16) 0.065(3) 0.0087(16) -0.0002(18) 0.0019(13) 0.0013(15)
C16 0.0146(14) 0.0174(17) 0.0170(17) -0.0036(13) 0.0012(13) -0.0020(11)
C17 0.0190(15) 0.0174(16) 0.0106(15) -0.0019(13) 0.0001(13) -0.0015(12)
C18 0.0176(14) 0.0228(17) 0.0160(17) 0.0052(15) 0.0011(14) -0.0007(12)
C19 0.0169(14) 0.0259(18) 0.0151(17) -0.0039(14) -0.0005(14) -0.0023(12)
C20 0.0173(15) 0.0253(19) 0.0187(19) -0.0017(14) 0.0009(14) -0.0008(12)
C21 0.0182(16) 0.048(2) 0.0190(19) 0.0066(17) 0.0007(14) -0.0069(14)
C22 0.0164(15) 0.048(2) 0.0158(18) 0.0123(17) 0.0007(13) -0.0060(14)
C23 0.0147(14) 0.0168(15) 0.0161(17) 0.0025(14) -0.0007(13) 0.0003(11)
C24 0.0111(13) 0.0192(16) 0.0146(17) 0.0019(13) -0.0014(12) -0.0002(11)
C25 0.0151(13) 0.0197(16) 0.0110(16) -0.0024(13) 0.0022(12) -0.0014(11)
C26 0.0147(14) 0.0224(17) 0.0148(16) 0.0001(14) 0.0037(13) -0.0036(11)
C27 0.0154(14) 0.042(2) 0.0113(16) -0.0042(15) -0.0013(13) -0.0025(13)
C28 0.0171(14) 0.043(2) 0.0115(15) -0.0051(16) 0.0013(13) -0.0043(13)
N1 0.0122(12) 0.0247(15) 0.0166(14) 0.0028(11) 0.0026(11) 0.0026(10)
N2 0.0126(12) 0.0369(16) 0.0109(13) 0.0024(13) -0.0005(11) -0.0016(10)
N3 0.0166(13) 0.0237(15) 0.0140(14) 0.0025(11) 0.0005(12) -0.0026(10)
N4 0.0155(12) 0.0249(15) 0.0116(13) -0.0013(11) -0.0013(10) -0.0011(10)
O1 0.0123(10) 0.0263(12) 0.0159(12) 0.0026(10) 0.0017(9) -0.0011(8)
O2 0.0199(11) 0.078(2) 0.0142(13) 0.0143(12) 0.0022(11) 0.0054(12)
O3 0.0147(10) 0.0330(14) 0.0170(12) 0.0033(10) 0.0006(9) 0.0041(8)
O4 0.0160(11) 0.068(2) 0.0181(15) 0.0112(13) 0.0058(10) 0.0021(11)
O5 0.0111(10) 0.0411(13) 0.0164(12) -0.0036(11) 0.0009(10) -0.0025(9)
O6 0.0140(10) 0.0419(15) 0.0098(11) -0.0044(10) 0.0024(9) -0.0012(9)
O7 0.0133(10) 0.0489(17) 0.0176(13) 0.0011(10) 0.0006(11) 0.0010(10)
O8 0.0212(11) 0.0408(14) 0.0152(13) 0.0019(11) 0.0047(10) 0.0044(10)
O9 0.0118(10) 0.0425(15) 0.0177(13) 0.0055(11) -0.0001(10) -0.0053(10)
O10 0.0168(10) 0.0341(14) 0.0113(11) 0.0023(10) 0.0001(9) -0.0005(8)
O11 0.0120(10) 0.0298(13) 0.0142(12) 0.0015(10) 0.0009(9) -0.0016(8)
O12 0.0237(10) 0.0455(15) 0.0128(11) 0.0111(11) 0.0018(10) 0.0011(11)
O13 0.0192(12) 0.070(2) 0.0216(15) 0.0173(13) -0.0024(11) -0.0048(11)
O14 0.0147(11) 0.0592(18) 0.0281(14) 0.0138(13) -0.0006(11) -0.0106(10)
O15 0.0112(9) 0.0297(13) 0.0105(11) -0.0011(9) 0.0031(9) -0.0001(8)
O16 0.0179(10) 0.0317(13) 0.0091(11) -0.0028(10) -0.0023(9) -0.0002(9)
O17 0.0150(9) 0.0211(12) 0.0206(12) -0.0011(10) 0.0045(10) -0.0025(8)
O18 0.0395(13) 0.0189(13) 0.0323(14) 0.0003(11) 0.0171(11) 0.0012(10)
O19 0.0148(10) 0.0304(14) 0.0139(12) -0.0049(10) -0.0003(10) 0.0020(9)
O20 0.0379(14) 0.0242(14) 0.0228(13) 0.0071(11) 0.0091(11) 0.0013(10)
O21 0.0478(16) 0.0279(15) 0.0170(13) 0.0021(11) 0.0017(12) -0.0062(11)
O22 0.0140(10) 0.0203(12) 0.0218(12) -0.0006(10) -0.0027(9) -0.0006(8)
O23 0.0344(13) 0.0223(14) 0.0204(13) 0.0019(10) -0.0075(10) -0.0007(9)
O24 0.0162(11) 0.0272(14) 0.0145(12) 0.0037(9) 0.0022(10) 0.0020(8)
O25 0.0228(11) 0.0211(12) 0.0191(12) -0.0002(10) -0.0054(10) 0.0023(8)
O26 0.0527(15) 0.0189(13) 0.0141(12) -0.0029(11) -0.0042(13) 0.0032(11)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O5 2.036(2) 4_566 ?
Co1 O17 2.083(2) . ?
Co1 O1 2.091(2) . ?
Co1 O18 2.097(2) . ?
Co1 N1 2.102(2) . ?
Co1 O19 2.131(2) . ?
Co2 O20 2.035(3) . ?
Co2 O21 2.041(3) . ?
Co2 O6 2.125(2) 4_566 ?
Co2 N2 2.146(2) . ?
Co2 O7 2.147(2) . ?
Co2 O1 2.165(2) . ?
Co3 O9 2.027(2) . ?
Co3 O11 2.087(2) . ?
Co3 O23 2.088(2) . ?
Co3 O22 2.099(2) . ?
Co3 N3 2.103(3) . ?
Co3 O24 2.140(2) . ?
Co4 O26 2.022(2) . ?
Co4 O25 2.038(2) . ?
Co4 O10 2.138(2) . ?
Co4 O11 2.146(2) . ?
Co4 N4 2.156(2) . ?
Co4 O15 2.163(2) . ?
C1 O2 1.218(4) . ?
C1 O1 1.292(4) . ?
C1 C2 1.504(4) . ?
C2 N1 1.345(4) . ?
C2 C3 1.382(4) . ?
C3 C4 1.382(4) . ?
C3 H3 0.9500 . ?
C4 C6 1.381(5) . ?
C4 C5 1.516(4) . ?
C5 O4 1.245(4) . ?
C5 O3 1.260(4) . ?
C6 C7 1.397(4) . ?
C6 H6 0.9500 . ?
C7 N1 1.338(4) . ?
C7 H7 0.9500 . ?
C8 O5 1.244(4) . ?
C8 O6 1.251(4) . ?
C8 C26 1.527(4) . ?
C9 O7 1.250(4) . ?
C9 O8 1.259(4) . ?
C9 C10 1.517(4) . ?
C10 N2 1.346(4) . ?
C10 C11 1.371(4) . ?
C11 C12 1.396(4) . ?
C11 H11 0.9500 . ?
C12 C14 1.383(5) . ?
C12 C13 1.518(4) . ?
C13 O10 1.245(4) . ?
C13 O9 1.259(4) . ?
C14 C15 1.370(4) . ?
C14 H14 0.9500 . ?
C15 N2 1.339(4) . ?
C15 H15 0.9500 . ?
C16 O12 1.221(4) . ?
C16 O11 1.278(4) . ?
C16 C17 1.520(4) . ?
C17 N3 1.341(4) . ?
C17 C18 1.378(4) . ?
C18 C19 1.385(4) . ?
C18 H18 0.9500 . ?
C19 C21 1.387(5) . ?
C19 C20 1.507(4) . ?
C20 O13 1.246(4) . ?
C20 O14 1.259(4) . ?
C21 C22 1.381(4) . ?
C21 H21 0.9500 . ?
C22 N3 1.334(4) . ?
C22 H22 0.9500 . ?
C23 O16 1.254(4) . ?
C23 O15 1.262(4) . ?
C23 C24 1.519(4) . ?
C24 N4 1.349(4) . ?
C24 C25 1.380(4) . ?
C25 C26 1.385(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(4) . ?
C27 C28 1.378(4) . ?
C27 H27 0.9500 . ?
C28 N4 1.338(4) . ?
C28 H28 0.9500 . ?
O5 Co1 2.036(2) 4_565 ?
O6 Co2 2.125(2) 4_565 ?
O17 H171 0.810(18) . ?
O17 H172 0.797(18) . ?
O18 H181 0.842(19) . ?
O18 H182 0.796(18) . ?
O19 H191 0.828(19) . ?
O19 H192 0.797(19) . ?
O20 H201 0.797(19) . ?
O20 H202 0.794(18) . ?
O21 H211 0.799(18) . ?
O21 H212 0.793(18) . ?
O22 H221 0.803(18) . ?
O22 H222 0.807(18) . ?
O23 H231 0.790(19) . ?
O23 H232 0.790(18) . ?
O24 H241 0.815(18) . ?
O24 H242 0.821(18) . ?
O25 H251 0.787(18) . ?
O25 H252 0.803(19) . ?
O26 H261 0.817(18) . ?
O26 H262 0.779(18) . ?

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
O5 Co1 O17 88.99(9) 4_566 . ?
O5 Co1 O1 100.02(9) 4_566 . ?
O17 Co1 O1 94.28(9) . . ?
O5 Co1 O18 93.68(9) 4_566 . ?
O17 Co1 O18 175.61(9) . . ?
O1 Co1 O18 88.68(9) . . ?
O5 Co1 N1 178.39(10) 4_566 . ?
O17 Co1 N1 89.94(9) . . ?
O1 Co1 N1 78.87(9) . . ?
O18 Co1 N1 87.46(10) . . ?
O5 Co1 O19 81.56(9) 4_566 . ?
O17 Co1 O19 90.67(9) . . ?
O1 Co1 O19 174.82(9) . . ?
O18 Co1 O19 86.29(10) . . ?
N1 Co1 O19 99.65(9) . . ?
O20 Co2 O21 173.79(10) . . ?
O20 Co2 O6 92.63(9) . 4_566 ?
O21 Co2 O6 87.56(9) . 4_566 ?
O20 Co2 N2 92.98(11) . . ?
O21 Co2 N2 93.23(11) . . ?
O6 Co2 N2 88.11(9) 4_566 . ?
O20 Co2 O7 93.93(10) . . ?
O21 Co2 O7 87.62(10) . . ?
O6 Co2 O7 162.92(9) 4_566 . ?
N2 Co2 O7 75.82(9) . . ?
O20 Co2 O1 85.85(9) . . ?
O21 Co2 O1 87.94(9) . . ?
O6 Co2 O1 94.41(8) 4_566 . ?
N2 Co2 O1 177.27(9) . . ?
O7 Co2 O1 101.78(8) . . ?
O9 Co3 O11 99.30(9) . . ?
O9 Co3 O23 95.03(9) . . ?
O11 Co3 O23 87.56(9) . . ?
O9 Co3 O22 88.81(9) . . ?
O11 Co3 O22 98.54(9) . . ?
O23 Co3 O22 172.20(9) . . ?
O9 Co3 N3 176.86(10) . . ?
O11 Co3 N3 79.06(9) . . ?
O23 Co3 N3 87.60(10) . . ?
O22 Co3 N3 88.79(9) . . ?
O9 Co3 O24 83.58(9) . . ?
O11 Co3 O24 172.54(9) . . ?
O23 Co3 O24 85.33(9) . . ?
O22 Co3 O24 88.37(9) . . ?
N3 Co3 O24 98.37(10) . . ?
O26 Co4 O25 176.63(10) . . ?
O26 Co4 O10 88.94(9) . . ?
O25 Co4 O10 89.26(9) . . ?
O26 Co4 O11 86.21(10) . . ?
O25 Co4 O11 91.09(9) . . ?
O10 Co4 O11 94.45(8) . . ?
O26 Co4 N4 88.73(10) . . ?
O25 Co4 N4 94.09(10) . . ?
O10 Co4 N4 88.82(9) . . ?
O11 Co4 N4 173.92(10) . . ?
O26 Co4 O15 86.76(9) . . ?
O25 Co4 O15 95.74(9) . . ?
O10 Co4 O15 163.88(8) . . ?
O11 Co4 O15 100.76(8) . . ?
N4 Co4 O15 75.57(8) . . ?
O2 C1 O1 126.0(3) . . ?
O2 C1 C2 118.3(3) . . ?
O1 C1 C2 115.7(3) . . ?
N1 C2 C3 122.6(3) . . ?
N1 C2 C1 116.4(3) . . ?
C3 C2 C1 121.0(3) . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C6 C4 C3 118.7(3) . . ?
C6 C4 C5 121.4(3) . . ?
C3 C4 C5 119.9(3) . . ?
O4 C5 O3 125.2(3) . . ?
O4 C5 C4 117.4(3) . . ?
O3 C5 C4 117.4(3) . . ?
C4 C6 C7 119.1(3) . . ?
C4 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
N1 C7 C6 122.1(3) . . ?
N1 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
O5 C8 O6 127.4(3) . . ?
O5 C8 C26 114.9(3) . . ?
O6 C8 C26 117.8(3) . . ?
O7 C9 O8 126.2(3) . . ?
O7 C9 C10 116.8(3) . . ?
O8 C9 C10 117.0(3) . . ?
N2 C10 C11 122.8(3) . . ?
N2 C10 C9 114.1(3) . . ?
C11 C10 C9 123.1(3) . . ?
C10 C11 C12 119.3(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C14 C12 C11 117.6(3) . . ?
C14 C12 C13 120.7(3) . . ?
C11 C12 C13 121.7(3) . . ?
O10 C13 O9 127.6(3) . . ?
O10 C13 C12 118.4(3) . . ?
O9 C13 C12 114.0(3) . . ?
C15 C14 C12 119.7(3) . . ?
C15 C14 H14 120.2 . . ?
C12 C14 H14 120.2 . . ?
N2 C15 C14 123.0(3) . . ?
N2 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
O12 C16 O11 125.9(3) . . ?
O12 C16 C17 118.0(3) . . ?
O11 C16 C17 116.2(3) . . ?
N3 C17 C18 122.8(3) . . ?
N3 C17 C16 115.7(3) . . ?
C18 C17 C16 121.5(3) . . ?
C17 C18 C19 119.2(3) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C18 C19 C21 118.0(3) . . ?
C18 C19 C20 120.3(3) . . ?
C21 C19 C20 121.7(3) . . ?
O13 C20 O14 125.3(3) . . ?
O13 C20 C19 117.2(3) . . ?
O14 C20 C19 117.5(3) . . ?
C22 C21 C19 119.3(3) . . ?
C22 C21 H21 120.4 . . ?
C19 C21 H21 120.4 . . ?
N3 C22 C21 122.7(3) . . ?
N3 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
O16 C23 O15 126.3(3) . . ?
O16 C23 C24 117.1(3) . . ?
O15 C23 C24 116.6(3) . . ?
N4 C24 C25 123.1(3) . . ?
N4 C24 C23 114.4(2) . . ?
C25 C24 C23 122.5(3) . . ?
C24 C25 C26 119.4(3) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C27 117.7(3) . . ?
C25 C26 C8 122.2(3) . . ?
C27 C26 C8 120.1(3) . . ?
C28 C27 C26 119.4(3) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
N4 C28 C27 123.3(3) . . ?
N4 C28 H28 118.3 . . ?
C27 C28 H28 118.3 . . ?
C7 N1 C2 118.3(3) . . ?
C7 N1 Co1 128.9(2) . . ?
C2 N1 Co1 112.44(19) . . ?
C15 N2 C10 117.5(3) . . ?
C15 N2 Co2 127.0(2) . . ?
C10 N2 Co2 115.35(19) . . ?
C22 N3 C17 117.9(3) . . ?
C22 N3 Co3 129.4(2) . . ?
C17 N3 Co3 112.2(2) . . ?
C28 N4 C24 117.0(3) . . ?
C28 N4 Co4 127.1(2) . . ?
C24 N4 Co4 114.92(19) . . ?
C1 O1 Co1 115.08(19) . . ?
C1 O1 Co2 121.2(2) . . ?
Co1 O1 Co2 123.17(10) . . ?
C8 O5 Co1 135.3(2) . 4_565 ?
C8 O6 Co2 138.51(19) . 4_565 ?
C9 O7 Co2 117.49(19) . . ?
C13 O9 Co3 136.1(2) . . ?
C13 O10 Co4 136.0(2) . . ?
C16 O11 Co3 114.54(18) . . ?
C16 O11 Co4 121.62(19) . . ?
Co3 O11 Co4 123.39(10) . . ?
C23 O15 Co4 117.16(19) . . ?
Co1 O17 H171 114(3) . . ?
Co1 O17 H172 115(3) . . ?
H171 O17 H172 111(3) . . ?
Co1 O18 H181 118(3) . . ?
Co1 O18 H182 111(3) . . ?
H181 O18 H182 101(3) . . ?
Co1 O19 H191 116(3) . . ?
Co1 O19 H192 110(3) . . ?
H191 O19 H192 103(3) . . ?
Co2 O20 H201 119(3) . . ?
Co2 O20 H202 122(3) . . ?
H201 O20 H202 110(4) . . ?
Co2 O21 H211 121(3) . . ?
Co2 O21 H212 126(3) . . ?
H211 O21 H212 110(4) . . ?
Co3 O22 H221 117(3) . . ?
Co3 O22 H222 114(3) . . ?
H221 O22 H222 107(3) . . ?
Co3 O23 H231 112(3) . . ?
Co3 O23 H232 120(3) . . ?
H231 O23 H232 117(4) . . ?
Co3 O24 H241 115(3) . . ?
Co3 O24 H242 117(3) . . ?
H241 O24 H242 111(3) . . ?
Co4 O25 H251 131(3) . . ?
Co4 O25 H252 115(3) . . ?
H251 O25 H252 109(4) . . ?
Co4 O26 H261 130(3) . . ?
Co4 O26 H262 123(3) . . ?
H261 O26 H262 107(3) . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.071
_database_code_depnum_ccdc_archive 'CCDC 961774'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                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.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_i13540

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H34 Co2 N6 O14'
_chemical_formula_sum            'C28 H34 Co2 N6 O14'
_chemical_formula_weight         796.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

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

_cell_length_a                   16.4253(4)
_cell_length_b                   15.1866(4)
_cell_length_c                   12.6499(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.6020(10)
_cell_angle_gamma                90.00
_cell_volume                     3090.98(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8909
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      26.49

_exptl_crystal_description       prism
_exptl_crystal_colour            Pink
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4581
_exptl_absorpt_correction_T_max  0.8737
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_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            12330
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         26.37
_reflns_number_total             3151
_reflns_number_gt                2876
_reflns_threshold_expression     >2\s(I)

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

_refine_special_details          
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0465P)^2^+13.4649P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3151
_refine_ls_number_parameters     292
_refine_ls_number_restraints     237
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0935
_refine_ls_wR_factor_gt          0.0908
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.964
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.11233(3) 0.7500 0.01179(12) Uani 1 2 d S . .
Co2 Co 0.7500 0.2500 0.5000 0.01009(12) Uani 1 2 d S . .
C1 C 0.58187(14) 0.11348(15) 0.97627(18) 0.0131(4) Uani 1 1 d . . .
C2 C 0.64074(15) 0.12020(17) 1.07028(19) 0.0190(5) Uani 1 1 d . A .
H2 H 0.6249 0.1181 1.1384 0.023 Uiso 1 1 calc R . .
C3 C 0.72396(15) 0.13016(17) 1.06387(19) 0.0180(5) Uani 1 1 d . . .
C4 C 0.74459(15) 0.12818(17) 0.96295(19) 0.0179(5) Uani 1 1 d . A .
H4 H 0.8009 0.1334 0.9561 0.021 Uiso 1 1 calc R . .
C5 C 0.68221(15) 0.11856(16) 0.87230(19) 0.0169(5) Uani 1 1 d . . .
H5 H 0.6969 0.1158 0.8035 0.020 Uiso 1 1 calc R A .
C6 C 0.48923(14) 0.11086(15) 0.97433(18) 0.0139(5) Uani 1 1 d . . .
C7A C 0.79116(15) 0.14711(19) 1.1633(2) 0.0230(5) Uani 0.50 1 d PDU A 1
O3A O 0.8594(4) 0.1755(4) 1.1448(6) 0.0145(6) Uani 0.50 1 d PDU A 1
O4A O 0.7759(4) 0.1233(3) 1.2562(5) 0.0157(9) Uani 0.50 1 d PDU A 1
C7B C 0.79116(15) 0.14711(19) 1.1633(2) 0.0230(5) Uani 0.50 1 d PDU A 2
O3B O 0.8628(4) 0.1600(4) 1.1511(6) 0.0145(6) Uani 0.50 1 d PDU A 2
O4B O 0.7655(4) 0.1557(3) 1.2507(5) 0.0157(9) Uani 0.50 1 d PDU A 2
N2A N 0.8227(2) 0.17930(18) 0.6379(2) 0.0121(4) Uani 0.50 1 d PGU B 1
C8A C 0.8424(2) 0.09115(19) 0.62731(19) 0.0160(9) Uani 0.50 1 d PGU B 1
H8A H 0.8224 0.0612 0.5612 0.019 Uiso 0.50 1 calc PR B 1
C9A C 0.8913(2) 0.04679(15) 0.7133(2) 0.0134(9) Uani 0.50 1 d PGU B 1
H9A H 0.9048 -0.0135 0.7061 0.016 Uiso 0.50 1 calc PR B 1
C10A C 0.9206(2) 0.0906(2) 0.8100(2) 0.0133(7) Uani 0.50 1 d PGU B 1
C11A C 0.9009(2) 0.1787(2) 0.8206(2) 0.0129(11) Uani 0.50 1 d PGU B 1
H11A H 0.9209 0.2087 0.8867 0.016 Uiso 0.50 1 calc PR B 1
C12A C 0.8520(2) 0.22309(16) 0.7346(3) 0.0165(10) Uani 0.50 1 d PGU B 1
H12A H 0.8385 0.2833 0.7419 0.020 Uiso 0.50 1 calc PR B 1
N3A N 0.9694(3) 0.0451(3) 0.8968(4) 0.0117(10) Uani 0.50 1 d PDU B 1
C13A C 0.9950(3) -0.0461(3) 0.8886(3) 0.0130(9) Uani 0.50 1 d PDU . 1
H131 H 1.0501 -0.0481 0.8684 0.016 Uiso 0.50 1 calc PR . 1
H132 H 0.9546 -0.0769 0.8320 0.016 Uiso 0.50 1 calc PR . 1
C14A C 1.0006(15) 0.0934(17) 0.9992(15) 0.0185(6) Uani 0.50 1 d PDU . 1
H141 H 0.9655 0.1464 0.9987 0.022 Uiso 0.50 1 calc PR . 1
H142 H 1.0574 0.1142 0.9971 0.022 Uiso 0.50 1 calc PR . 1
N2B N 0.8258(2) 0.17828(19) 0.6350(2) 0.0121(4) Uani 0.50 1 d PGU B 2
C8B C 0.79868(18) 0.09496(19) 0.6576(2) 0.0164(9) Uani 0.50 1 d PGU B 2
H8B H 0.7539 0.0679 0.6092 0.020 Uiso 0.50 1 calc PR B 2
C9B C 0.8370(2) 0.05120(16) 0.7509(2) 0.0125(9) Uani 0.50 1 d PGU B 2
H9B H 0.8185 -0.0057 0.7663 0.015 Uiso 0.50 1 calc PR B 2
C10B C 0.9026(2) 0.0907(2) 0.8216(2) 0.0133(7) Uani 0.50 1 d PGU B 2
C11B C 0.92970(18) 0.1741(2) 0.7991(2) 0.0127(11) Uani 0.50 1 d PGU B 2
H11B H 0.9745 0.2011 0.8474 0.015 Uiso 0.50 1 calc PR B 2
C12B C 0.8913(2) 0.21783(17) 0.7058(3) 0.0165(9) Uani 0.50 1 d PGU B 2
H12B H 0.9099 0.2748 0.6904 0.020 Uiso 0.50 1 calc PR B 2
N3B N 0.9392(3) 0.0483(3) 0.9182(4) 0.0114(10) Uani 0.50 1 d PDU B 2
C13B C 0.9175(3) -0.0424(3) 0.9413(4) 0.0141(9) Uani 0.50 1 d PDU . 2
H133 H 0.8925 -0.0727 0.8731 0.017 Uiso 0.50 1 calc PR . 2
H134 H 0.8761 -0.0419 0.9883 0.017 Uiso 0.50 1 calc PR . 2
C14B C 1.0025(15) 0.0929(17) 1.0012(16) 0.0185(6) Uani 0.50 1 d PDU . 2
H143 H 0.9739 0.1139 1.0583 0.022 Uiso 0.50 1 calc PR . 2
H144 H 1.0211 0.1458 0.9671 0.022 Uiso 0.50 1 calc PR . 2
N1 N 0.60198(12) 0.11301(12) 0.87801(15) 0.0131(4) Uani 1 1 d . A .
O1 O 0.44138(10) 0.11249(11) 0.88223(13) 0.0158(3) Uani 1 1 d . . .
O2 O 0.46525(10) 0.11047(11) 1.06191(13) 0.0169(4) Uani 1 1 d . . .
O5 O 0.5000 0.24941(16) 0.7500 0.0233(6) Uani 1 2 d SD . .
O6 O 0.5000 -0.02430(18) 0.7500 0.0348(7) Uani 1 2 d SD . .
O7 O 0.79833(10) 0.37425(11) 0.56623(13) 0.0150(3) Uani 1 1 d D B .
O8 O 0.84578(10) 0.23869(12) 0.41561(13) 0.0175(4) Uani 1 1 d D B .
H5OA H 0.4588(14) 0.2765(19) 0.722(2) 0.026 Uiso 1 1 d D . .
H6 H 0.505(2) -0.0522(19) 0.8050(18) 0.026 Uiso 1 1 d D . .
H81 H 0.8689(18) 0.2817(15) 0.402(2) 0.026 Uiso 1 1 d D . .
H72 H 0.8467(12) 0.384(2) 0.565(2) 0.026 Uiso 1 1 d D . .
H71 H 0.7907(19) 0.387(2) 0.6251(17) 0.026 Uiso 1 1 d D . .
H82 H 0.8301(19) 0.2110(18) 0.3618(18) 0.026 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0137(2) 0.0140(2) 0.0071(2) 0.000 0.00049(16) 0.000
Co2 0.0097(2) 0.0121(2) 0.0078(2) 0.00094(15) 0.00013(15) 0.00134(15)
C1 0.0138(11) 0.0145(11) 0.0112(10) -0.0014(8) 0.0027(8) -0.0024(8)
C2 0.0160(11) 0.0322(14) 0.0089(10) -0.0040(9) 0.0031(9) -0.0049(10)
C3 0.0146(11) 0.0257(13) 0.0132(11) -0.0045(9) 0.0018(9) -0.0043(9)
C4 0.0129(11) 0.0254(13) 0.0160(11) -0.0017(10) 0.0045(9) -0.0011(9)
C5 0.0169(11) 0.0224(12) 0.0121(11) 0.0012(9) 0.0047(9) 0.0015(9)
C6 0.0145(11) 0.0147(11) 0.0115(11) -0.0006(8) 0.0000(8) -0.0024(9)
C7A 0.0151(11) 0.0382(15) 0.0152(12) -0.0089(11) 0.0015(9) -0.0050(11)
O3A 0.0132(7) 0.0142(10) 0.0154(7) -0.0001(7) 0.0012(5) -0.0001(6)
O4A 0.0116(18) 0.022(3) 0.0127(11) -0.008(2) 0.0011(11) 0.004(2)
C7B 0.0151(11) 0.0382(15) 0.0152(12) -0.0089(11) 0.0015(9) -0.0050(11)
O3B 0.0132(7) 0.0142(10) 0.0154(7) -0.0001(7) 0.0012(5) -0.0001(6)
O4B 0.0116(18) 0.022(3) 0.0127(11) -0.008(2) 0.0011(11) 0.004(2)
N2A 0.0134(9) 0.0131(9) 0.0092(8) 0.0000(7) 0.0007(7) 0.0020(7)
C8A 0.011(2) 0.021(2) 0.012(2) 0.0027(18) -0.0053(18) -0.0048(19)
C9A 0.013(2) 0.012(2) 0.014(2) 0.0024(16) 0.0010(17) -0.0004(17)
C10A 0.0113(18) 0.0165(12) 0.0120(13) 0.0026(10) 0.0021(12) 0.0000(12)
C11A 0.012(3) 0.018(2) 0.009(2) -0.0018(18) 0.0007(19) 0.003(2)
C12A 0.013(2) 0.020(2) 0.015(2) 0.0036(18) -0.0013(18) -0.001(2)
N3A 0.014(3) 0.011(2) 0.008(2) 0.0006(16) -0.0015(19) 0.003(2)
C13A 0.016(2) 0.012(2) 0.009(2) 0.0007(16) -0.0002(16) 0.0031(17)
C14A 0.0250(15) 0.0126(11) 0.0128(12) 0.0030(10) -0.0083(10) -0.0013(10)
N2B 0.0134(9) 0.0131(9) 0.0092(8) 0.0000(7) 0.0007(7) 0.0020(7)
C8B 0.021(3) 0.018(2) 0.008(2) -0.0029(17) -0.0031(18) 0.0034(19)
C9B 0.014(2) 0.014(2) 0.010(2) 0.0000(16) 0.0019(17) 0.0035(17)
C10B 0.0113(18) 0.0165(12) 0.0120(13) 0.0026(10) 0.0021(12) 0.0000(12)
C11B 0.013(3) 0.016(2) 0.010(2) 0.0005(18) 0.0044(19) 0.005(2)
C12B 0.022(3) 0.013(2) 0.014(2) 0.0009(18) 0.0000(19) 0.004(2)
N3B 0.013(3) 0.013(2) 0.007(2) 0.0031(16) -0.0027(18) -0.001(2)
C13B 0.011(2) 0.015(2) 0.014(2) 0.0032(17) -0.0035(16) -0.0019(17)
C14B 0.0250(15) 0.0126(11) 0.0128(12) 0.0030(10) -0.0083(10) -0.0013(10)
N1 0.0148(9) 0.0154(9) 0.0085(9) -0.0010(7) 0.0008(7) 0.0008(7)
O1 0.0135(8) 0.0232(9) 0.0097(8) -0.0010(6) -0.0001(6) -0.0025(6)
O2 0.0135(8) 0.0277(9) 0.0096(8) 0.0020(6) 0.0023(6) 0.0011(7)
O5 0.0151(12) 0.0147(12) 0.0334(15) 0.000 -0.0109(11) 0.000
O6 0.080(2) 0.0142(13) 0.0064(11) 0.000 0.0009(13) 0.000
O7 0.0119(8) 0.0180(8) 0.0145(8) -0.0013(6) 0.0011(6) -0.0010(6)
O8 0.0135(8) 0.0279(10) 0.0105(8) -0.0012(7) 0.0012(6) -0.0032(7)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O6 2.075(3) . ?
Co1 O5 2.082(2) . ?
Co1 N1 2.0825(19) . ?
Co1 N1 2.0825(19) 2_656 ?
Co1 O1 2.0912(16) 2_656 ?
Co1 O1 2.0912(16) . ?
Co2 O8 2.0783(17) . ?
Co2 O8 2.0783(17) 7_656 ?
Co2 O7 2.1506(16) 7_656 ?
Co2 O7 2.1506(16) . ?
Co2 N2A 2.188(2) . ?
Co2 N2A 2.188(2) 7_656 ?
Co2 N2B 2.191(2) . ?
Co2 N2B 2.191(2) 7_656 ?
C1 N1 1.349(3) . ?
C1 C2 1.377(3) . ?
C1 C6 1.517(3) . ?
C2 C3 1.394(3) . ?
C3 C4 1.385(3) . ?
C3 C7A 1.519(3) . ?
C4 C5 1.383(3) . ?
C5 N1 1.337(3) . ?
C6 O2 1.248(3) . ?
C6 O1 1.268(3) . ?
C7A O3A 1.265(7) . ?
C7A O4A 1.302(7) . ?
N2A C8A 1.3900 . ?
N2A C12A 1.3900 . ?
C8A C9A 1.3900 . ?
C9A C10A 1.3900 . ?
C10A C11A 1.3900 . ?
C10A N3A 1.404(6) . ?
C11A C12A 1.3900 . ?
N3A C13A 1.458(6) . ?
N3A C14A 1.487(12) . ?
C13A C14A 1.58(3) 5_757 ?
C14A C13A 1.58(3) 5_757 ?
N2B C8B 1.3900 . ?
N2B C12B 1.3900 . ?
C8B C9B 1.3900 . ?
C9B C10B 1.3900 . ?
C10B C11B 1.3900 . ?
C10B N3B 1.405(5) . ?
C11B C12B 1.3900 . ?
N3B C13B 1.466(6) . ?
N3B C14B 1.486(12) . ?
C13B C14B 1.57(3) 5_757 ?
C14B C13B 1.57(3) 5_757 ?

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
O6 Co1 O5 180.0 . . ?
O6 Co1 N1 90.28(5) . . ?
O5 Co1 N1 89.72(5) . . ?
O6 Co1 N1 90.28(5) . 2_656 ?
O5 Co1 N1 89.72(5) . 2_656 ?
N1 Co1 N1 179.43(11) . 2_656 ?
O6 Co1 O1 90.07(5) . 2_656 ?
O5 Co1 O1 89.93(5) . 2_656 ?
N1 Co1 O1 101.20(7) . 2_656 ?
N1 Co1 O1 78.80(7) 2_656 2_656 ?
O6 Co1 O1 90.07(5) . . ?
O5 Co1 O1 89.93(5) . . ?
N1 Co1 O1 78.80(7) . . ?
N1 Co1 O1 101.20(7) 2_656 . ?
O1 Co1 O1 179.86(10) 2_656 . ?
O8 Co2 O8 180.0 . 7_656 ?
O8 Co2 O7 89.18(7) . 7_656 ?
O8 Co2 O7 90.82(7) 7_656 7_656 ?
O8 Co2 O7 90.82(7) . . ?
O8 Co2 O7 89.18(7) 7_656 . ?
O7 Co2 O7 180.00(4) 7_656 . ?
O8 Co2 N2A 91.19(10) . . ?
O8 Co2 N2A 88.81(10) 7_656 . ?
O7 Co2 N2A 88.84(9) 7_656 . ?
O7 Co2 N2A 91.16(9) . . ?
O8 Co2 N2A 88.81(10) . 7_656 ?
O8 Co2 N2A 91.19(10) 7_656 7_656 ?
O7 Co2 N2A 91.16(9) 7_656 7_656 ?
O7 Co2 N2A 88.84(9) . 7_656 ?
N2A Co2 N2A 180.0 . 7_656 ?
O8 Co2 N2B 89.38(10) . . ?
O8 Co2 N2B 90.62(10) 7_656 . ?
O7 Co2 N2B 88.57(9) 7_656 . ?
O7 Co2 N2B 91.43(9) . . ?
N2A Co2 N2B 1.83(16) . . ?
N2A Co2 N2B 178.17(16) 7_656 . ?
O8 Co2 N2B 90.62(10) . 7_656 ?
O8 Co2 N2B 89.38(10) 7_656 7_656 ?
O7 Co2 N2B 91.43(9) 7_656 7_656 ?
O7 Co2 N2B 88.57(9) . 7_656 ?
N2A Co2 N2B 178.17(16) . 7_656 ?
N2A Co2 N2B 1.83(16) 7_656 7_656 ?
N2B Co2 N2B 180.0 . 7_656 ?
N1 C1 C2 122.4(2) . . ?
N1 C1 C6 114.55(19) . . ?
C2 C1 C6 122.9(2) . . ?
C1 C2 C3 119.0(2) . . ?
C4 C3 C2 118.4(2) . . ?
C4 C3 C7A 119.7(2) . . ?
C2 C3 C7A 121.9(2) . . ?
C5 C4 C3 119.2(2) . . ?
N1 C5 C4 122.4(2) . . ?
O2 C6 O1 124.6(2) . . ?
O2 C6 C1 118.69(19) . . ?
O1 C6 C1 116.7(2) . . ?
O3A C7A O4A 126.8(5) . . ?
O3A C7A C3 115.3(4) . . ?
O4A C7A C3 117.4(4) . . ?
C8A N2A C12A 120.0 . . ?
C8A N2A Co2 119.72(16) . . ?
C12A N2A Co2 120.23(16) . . ?
C9A C8A N2A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C9A C10A N3A 119.6(3) . . ?
C11A C10A N3A 120.4(3) . . ?
C12A C11A C10A 120.0 . . ?
C11A C12A N2A 120.0 . . ?
C10A N3A C13A 122.7(4) . . ?
C10A N3A C14A 118.8(11) . . ?
C13A N3A C14A 118.4(11) . . ?
N3A C13A C14A 109.3(9) . 5_757 ?
N3A C14A C13A 120.3(16) . 5_757 ?
C8B N2B C12B 120.0 . . ?
C8B N2B Co2 117.19(16) . . ?
C12B N2B Co2 122.16(15) . . ?
N2B C8B C9B 120.0 . . ?
C8B C9B C10B 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C11B C10B N3B 119.8(3) . . ?
C9B C10B N3B 120.1(3) . . ?
C12B C11B C10B 120.0 . . ?
C11B C12B N2B 120.0 . . ?
C10B N3B C13B 121.7(4) . . ?
C10B N3B C14B 121.4(12) . . ?
C13B N3B C14B 116.8(12) . . ?
N3B C13B C14B 109.7(9) . 5_757 ?
N3B C14B C13B 120.5(16) . 5_757 ?
C5 N1 C1 118.4(2) . . ?
C5 N1 Co1 127.28(16) . . ?
C1 N1 Co1 114.13(15) . . ?
C6 O1 Co1 115.78(15) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.078
_database_code_depnum_ccdc_archive 'CCDC 961775'