# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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_global


data_Complex_1
#TrackingRef 'web_deposit_cif_file_0_BoLiu_1337762232.1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            C54H36Co4N4O14
_chemical_formula_weight         1200.63

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.1571(10)
_cell_length_b                   14.7919(18)
_cell_length_c                   20.877(3)
_cell_angle_alpha                108.625(2)
_cell_angle_beta                 95.964(2)
_cell_angle_gamma                98.671(2)
_cell_volume                     2328.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2004
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      23.706

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1212
_exptl_absorpt_coefficient_mu    1.479
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8310
_exptl_absorpt_correction_T_max  0.8784
_exptl_absorpt_process_details   Sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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            12213
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0869
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         25.53
_reflns_number_total             8511
_reflns_number_gt                5629
_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 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^ > 2sigma(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^)+(0.0821P)^2^+0.0000P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8511
_refine_ls_number_parameters     688
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1612
_refine_ls_wR_factor_gt          0.1325
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.31614(8) 1.07927(5) 0.42069(4) 0.02283(19) Uani 1 1 d . . .
Co2 Co 0.39430(9) 0.89888(5) 0.44906(4) 0.02343(19) Uani 1 1 d . . .
Co3 Co 0.0000 1.0000 0.5000 0.0227(2) Uani 1 2 d S . .
Co4 Co 0.5000 0.5000 0.0000 0.0284(3) Uani 1 2 d S . .
Co5 Co 0.37825(10) 0.66742(5) -0.11492(4) 0.0322(2) Uani 1 1 d . . .
O6 O 0.5374(4) 1.0366(2) 0.44944(17) 0.0247(8) Uani 1 1 d . . .
O7 O -0.3750(4) 0.8400(2) 0.46667(17) 0.0240(8) Uani 1 1 d . . .
O5 O 0.1887(4) 0.9665(2) 0.44491(16) 0.0210(8) Uani 1 1 d . . .
O1 O 0.8755(4) 1.0216(3) 0.41165(17) 0.0279(9) Uani 1 1 d . . .
O3 O 0.3558(5) 0.8510(2) 0.34388(17) 0.0295(9) Uani 1 1 d . . .
O8 O -0.4721(5) 0.5460(3) 0.10849(19) 0.0370(10) Uani 1 1 d . . .
O4 O 0.3182(5) 0.9859(3) 0.32024(18) 0.0304(9) Uani 1 1 d . . .
O9 O -0.4974(5) 0.4328(3) 0.1579(2) 0.0408(10) Uani 1 1 d . . .
O2 O 1.0897(4) 1.1102(3) 0.38425(19) 0.0309(9) Uani 1 1 d . . .
O14 O -0.1137(4) 0.8554(3) 0.44369(18) 0.0288(9) Uani 1 1 d . . .
N2 N -0.5611(5) 0.2071(3) 0.4044(2) 0.0280(11) Uani 1 1 d . . .
O12 O 0.3147(5) 0.5850(3) 0.0051(2) 0.0393(10) Uani 1 1 d . . .
N1 N 0.2216(5) 0.7683(3) 0.4454(2) 0.0290(11) Uani 1 1 d . . .
N3 N 0.6978(6) 0.6211(3) 0.0155(2) 0.0312(11) Uani 1 1 d . . .
O10 O -1.1170(5) 0.4432(3) 0.1486(2) 0.0478(12) Uani 1 1 d . . .
O13 O 0.3479(5) 0.7220(3) -0.0199(2) 0.0407(10) Uani 1 1 d . . .
N4 N 1.4362(6) 1.2144(3) 0.1065(2) 0.0350(12) Uani 1 1 d . . .
C16 C -0.4699(6) 0.5200(4) 0.1588(3) 0.0267(12) Uani 1 1 d . . .
C20 C -0.3227(6) 0.7425(3) 0.3581(3) 0.0210(11) Uani 1 1 d . . .
C14 C 0.9421(7) 1.0615(4) 0.3732(3) 0.0263(12) Uani 1 1 d . . .
C30 C -0.2658(6) 0.8187(3) 0.4279(3) 0.0218(11) Uani 1 1 d . . .
C18 C -0.5117(7) 0.5937(4) 0.2842(3) 0.0267(12) Uani 1 1 d . . .
C2 C 0.3350(7) 0.8440(4) 0.2302(3) 0.0260(12) Uani 1 1 d . . .
C19 C -0.4576(6) 0.6684(4) 0.3483(3) 0.0246(12) Uani 1 1 d . . .
H19 H -0.5140 0.6676 0.3847 0.030 Uiso 1 1 calc R . .
O11 O -1.2025(5) 0.3204(3) 0.1829(2) 0.0502(12) Uani 1 1 d . . .
C23 C -0.6538(6) 0.5147(4) 0.2803(3) 0.0251(12) Uani 1 1 d . . .
C31 C 0.1469(7) 0.6975(4) 0.3873(3) 0.0335(14) Uani 1 1 d . . .
H31 H 0.1805 0.7002 0.3466 0.040 Uiso 1 1 calc R . .
C1 C 0.3355(7) 0.8987(4) 0.3045(3) 0.0284(13) Uani 1 1 d . . .
C8 C 0.5832(7) 0.9641(4) 0.2206(3) 0.0268(12) Uani 1 1 d . . .
C22 C -0.2938(7) 0.6738(4) 0.2401(3) 0.0318(13) Uani 1 1 d . . .
H22 H -0.2396 0.6771 0.2036 0.038 Uiso 1 1 calc R . .
C17 C -0.4274(7) 0.5978(4) 0.2296(3) 0.0260(12) Uani 1 1 d . . .
C40 C -0.4870(7) 0.2041(4) 0.3495(3) 0.0357(14) Uani 1 1 d . . .
H40 H -0.5063 0.1455 0.3133 0.043 Uiso 1 1 calc R . .
C4 C 0.4237(7) 0.8243(4) 0.1217(3) 0.0292(13) Uani 1 1 d . . .
H4 H 0.4862 0.8490 0.0941 0.035 Uiso 1 1 calc R . .
C6 C 0.2159(8) 0.6984(4) 0.1316(3) 0.0345(14) Uani 1 1 d . . .
H6 H 0.1441 0.6380 0.1127 0.041 Uiso 1 1 calc R . .
C10 C 0.8305(6) 1.0491(4) 0.3069(3) 0.0264(12) Uani 1 1 d . . .
C35 C 0.1660(7) 0.7617(4) 0.5024(3) 0.0340(14) Uani 1 1 d . . .
H35 H 0.2150 0.8100 0.5437 0.041 Uiso 1 1 calc R . .
C46 C 0.9203(8) 0.7054(4) -0.0220(3) 0.0434(16) Uani 1 1 d . . .
H46 H 0.9892 0.7035 -0.0550 0.052 Uiso 1 1 calc R . .
C9 C 0.6877(7) 0.9763(4) 0.2809(3) 0.0293(13) Uani 1 1 d . . .
H9 H 0.6611 0.9341 0.3047 0.035 Uiso 1 1 calc R . .
C15 C 0.3236(7) 0.6747(4) 0.0206(3) 0.0327(14) Uani 1 1 d . . .
C32 C 0.0234(7) 0.6208(4) 0.3838(3) 0.0378(15) Uani 1 1 d . . .
H32 H -0.0234 0.5737 0.3416 0.045 Uiso 1 1 calc R . .
C41 C -0.5319(7) 0.2947(4) 0.4546(3) 0.0338(14) Uani 1 1 d . . .
H41 H -0.5866 0.3003 0.4922 0.041 Uiso 1 1 calc R . .
C3 C 0.4410(7) 0.8785(4) 0.1913(3) 0.0266(12) Uani 1 1 d . . .
C21 C -0.2394(7) 0.7451(4) 0.3041(3) 0.0300(13) Uani 1 1 d . . .
H21 H -0.1473 0.7944 0.3106 0.036 Uiso 1 1 calc R . .
C28 C -0.6420(8) 0.4661(4) 0.3274(3) 0.0387(15) Uani 1 1 d . . .
H28 H -0.5454 0.4830 0.3598 0.046 Uiso 1 1 calc R . .
C25 C -0.9305(7) 0.4169(4) 0.2334(3) 0.0333(14) Uani 1 1 d . . .
C33 C -0.0311(7) 0.6139(4) 0.4429(3) 0.0324(13) Uani 1 1 d . . .
C12 C 0.7692(8) 1.1013(4) 0.2105(3) 0.0393(15) Uani 1 1 d . . .
H12 H 0.7952 1.1438 0.1868 0.047 Uiso 1 1 calc R . .
C43 C 0.7156(8) 0.7020(4) 0.0699(3) 0.0396(15) Uani 1 1 d . . .
H43 H 0.6467 0.7011 0.1026 0.048 Uiso 1 1 calc R . .
C38 C -0.3456(7) 0.3714(4) 0.3972(3) 0.0346(14) Uani 1 1 d . . .
C53 C 1.4138(8) 1.1318(4) 0.0526(3) 0.0453(17) Uani 1 1 d . . .
H53 H 1.4794 1.1303 0.0186 0.054 Uiso 1 1 calc R . .
C24 C -0.7989(6) 0.4892(4) 0.2327(3) 0.0279(12) Uani 1 1 d . . .
H24 H -0.8091 0.5200 0.2004 0.033 Uiso 1 1 calc R . .
C5 C 0.3146(7) 0.7340(4) 0.0926(3) 0.0299(13) Uani 1 1 d . . .
C42 C -0.4276(7) 0.3757(4) 0.4539(3) 0.0332(14) Uani 1 1 d . . .
H42 H -0.4108 0.4335 0.4908 0.040 Uiso 1 1 calc R . .
C49 C 1.0796(8) 0.9623(4) 0.0902(4) 0.0503(18) Uani 1 1 d . . .
H49 H 1.0133 0.9682 0.1244 0.060 Uiso 1 1 calc R . .
C45 C 0.9358(7) 0.7901(4) 0.0333(3) 0.0378(15) Uani 1 1 d . . .
C11 C 0.8724(7) 1.1105(4) 0.2699(3) 0.0355(14) Uani 1 1 d . . .
H11 H 0.9702 1.1579 0.2853 0.043 Uiso 1 1 calc R . .
C39 C -0.3847(8) 0.2827(4) 0.3441(3) 0.0370(15) Uani 1 1 d . . .
H39 H -0.3405 0.2765 0.3039 0.044 Uiso 1 1 calc R . .
C13 C 0.6261(7) 1.0281(4) 0.1862(3) 0.0359(14) Uani 1 1 d . . .
H13 H 0.5578 1.0220 0.1459 0.043 Uiso 1 1 calc R . .
C54 C 1.3008(8) 1.0502(4) 0.0451(4) 0.0479(17) Uani 1 1 d . . .
H54 H 1.2899 0.9954 0.0063 0.057 Uiso 1 1 calc R . .
C47 C 0.8027(8) 0.6235(5) -0.0285(3) 0.0442(16) Uani 1 1 d . . .
H47 H 0.7972 0.5674 -0.0658 0.053 Uiso 1 1 calc R . .
C29 C -1.0931(8) 0.3933(4) 0.1846(3) 0.0411(15) Uani 1 1 d . . .
C50 C 1.2024(8) 1.0481(5) 0.0943(4) 0.0490(18) Uani 1 1 d . . .
C36 C -0.1563(7) 0.5330(4) 0.4444(3) 0.0397(15) Uani 1 1 d . . .
H36 H -0.1898 0.5386 0.4865 0.048 Uiso 1 1 calc R . .
C7 C 0.2246(7) 0.7535(4) 0.1993(3) 0.0351(14) Uani 1 1 d . . .
H7 H 0.1552 0.7302 0.2255 0.042 Uiso 1 1 calc R . .
C37 C -0.2273(8) 0.4532(4) 0.3931(3) 0.0407(15) Uani 1 1 d . . .
H37 H -0.1994 0.4484 0.3502 0.049 Uiso 1 1 calc R . .
C26 C -0.9130(8) 0.3686(4) 0.2803(3) 0.0436(16) Uani 1 1 d . . .
H26 H -0.9992 0.3192 0.2796 0.052 Uiso 1 1 calc R . .
C34 C 0.0425(7) 0.6890(4) 0.5042(3) 0.0367(14) Uani 1 1 d . . .
H34 H 0.0082 0.6895 0.5454 0.044 Uiso 1 1 calc R . .
C27 C -0.7709(8) 0.3932(4) 0.3268(3) 0.0458(17) Uani 1 1 d . . .
H27 H -0.7599 0.3612 0.3583 0.055 Uiso 1 1 calc R . .
C48 C 1.0571(8) 0.8768(4) 0.0406(4) 0.0481(17) Uani 1 1 d . . .
H48 H 1.1258 0.8718 0.0072 0.058 Uiso 1 1 calc R . .
C44 C 0.8272(8) 0.7851(4) 0.0807(3) 0.0412(16) Uani 1 1 d . . .
H44 H 0.8321 0.8389 0.1195 0.049 Uiso 1 1 calc R . .
C52 C 1.3409(9) 1.2134(5) 0.1548(4) 0.062(2) Uani 1 1 d . . .
H52 H 1.3534 1.2691 0.1931 0.074 Uiso 1 1 calc R . .
C51 C 1.2256(10) 1.1327(5) 0.1496(4) 0.072(3) Uani 1 1 d . . .
H51 H 1.1615 1.1352 0.1842 0.086 Uiso 1 1 calc R . .

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 0.0194(4) 0.0244(4) 0.0223(4) 0.0069(3) 0.0030(3) -0.0002(3)
Co2 0.0211(4) 0.0227(4) 0.0231(4) 0.0060(3) 0.0021(3) -0.0007(3)
Co3 0.0169(5) 0.0261(5) 0.0209(5) 0.0045(4) 0.0028(4) -0.0007(4)
Co4 0.0333(6) 0.0223(5) 0.0227(6) 0.0030(5) 0.0038(5) -0.0047(5)
Co5 0.0336(5) 0.0290(4) 0.0279(4) 0.0051(4) 0.0044(3) -0.0013(3)
O6 0.024(2) 0.0251(19) 0.0219(19) 0.0069(16) 0.0002(15) 0.0009(16)
O7 0.0201(19) 0.028(2) 0.0171(19) 0.0016(16) 0.0040(15) -0.0019(16)
O5 0.0183(18) 0.0236(18) 0.0196(19) 0.0057(15) 0.0043(15) 0.0025(15)
O1 0.024(2) 0.039(2) 0.021(2) 0.0126(18) 0.0038(16) 0.0007(17)
O3 0.040(2) 0.026(2) 0.020(2) 0.0060(17) 0.0034(17) 0.0039(18)
O8 0.047(3) 0.035(2) 0.022(2) 0.0057(18) 0.0042(18) -0.004(2)
O4 0.039(2) 0.030(2) 0.021(2) 0.0063(17) 0.0111(17) 0.0049(18)
O9 0.049(3) 0.020(2) 0.044(3) -0.0002(19) 0.016(2) -0.0010(19)
O2 0.017(2) 0.037(2) 0.040(2) 0.0184(19) 0.0013(17) -0.0004(17)
O14 0.018(2) 0.030(2) 0.028(2) -0.0005(17) 0.0050(16) -0.0031(16)
N2 0.026(3) 0.028(3) 0.030(3) 0.013(2) 0.003(2) -0.003(2)
O12 0.042(3) 0.030(2) 0.034(2) 0.0001(19) -0.0016(19) 0.0011(19)
N1 0.023(2) 0.021(2) 0.043(3) 0.013(2) 0.002(2) 0.003(2)
N3 0.033(3) 0.027(3) 0.027(3) 0.005(2) 0.006(2) -0.002(2)
O10 0.039(3) 0.053(3) 0.047(3) 0.023(2) -0.006(2) -0.006(2)
O13 0.050(3) 0.038(2) 0.028(2) 0.0059(19) 0.009(2) 0.000(2)
N4 0.035(3) 0.024(2) 0.035(3) 0.002(2) 0.003(2) -0.006(2)
C16 0.018(3) 0.029(3) 0.021(3) -0.005(2) 0.004(2) -0.001(2)
C20 0.016(3) 0.018(3) 0.025(3) 0.004(2) -0.001(2) 0.001(2)
C14 0.026(3) 0.031(3) 0.023(3) 0.009(2) 0.004(2) 0.011(3)
C30 0.026(3) 0.019(3) 0.018(3) 0.005(2) 0.004(2) 0.000(2)
C18 0.025(3) 0.023(3) 0.024(3) 0.004(2) -0.005(2) -0.004(2)
C2 0.030(3) 0.021(3) 0.021(3) 0.002(2) 0.001(2) 0.001(2)
C19 0.023(3) 0.027(3) 0.021(3) 0.006(2) 0.004(2) 0.000(2)
O11 0.032(2) 0.047(3) 0.063(3) 0.023(2) -0.012(2) -0.014(2)
C23 0.022(3) 0.025(3) 0.024(3) 0.004(2) 0.006(2) -0.002(2)
C31 0.041(4) 0.027(3) 0.030(3) 0.008(3) 0.011(3) 0.000(3)
C1 0.026(3) 0.029(3) 0.025(3) 0.007(3) 0.004(2) -0.004(2)
C8 0.027(3) 0.026(3) 0.028(3) 0.011(2) 0.007(2) -0.002(2)
C22 0.031(3) 0.037(3) 0.025(3) 0.007(3) 0.012(2) -0.001(3)
C17 0.024(3) 0.024(3) 0.025(3) 0.005(2) 0.001(2) -0.002(2)
C40 0.042(4) 0.030(3) 0.033(3) 0.010(3) 0.009(3) 0.002(3)
C4 0.028(3) 0.032(3) 0.025(3) 0.010(3) 0.005(2) 0.000(3)
C6 0.042(4) 0.026(3) 0.026(3) 0.000(3) 0.006(3) -0.005(3)
C10 0.021(3) 0.030(3) 0.027(3) 0.011(2) 0.004(2) 0.001(2)
C35 0.037(3) 0.025(3) 0.032(3) 0.005(3) 0.001(3) -0.005(3)
C46 0.038(4) 0.036(4) 0.047(4) 0.003(3) 0.019(3) -0.005(3)
C9 0.025(3) 0.034(3) 0.030(3) 0.014(3) 0.002(2) 0.003(2)
C15 0.028(3) 0.032(3) 0.029(3) 0.002(3) -0.002(3) -0.001(3)
C32 0.038(4) 0.027(3) 0.038(4) 0.002(3) 0.004(3) -0.006(3)
C41 0.033(3) 0.030(3) 0.036(3) 0.011(3) 0.004(3) 0.001(3)
C3 0.032(3) 0.023(3) 0.025(3) 0.008(2) 0.002(2) 0.006(2)
C21 0.025(3) 0.029(3) 0.027(3) 0.003(3) 0.006(2) -0.007(2)
C28 0.034(3) 0.039(3) 0.037(4) 0.010(3) -0.003(3) 0.001(3)
C25 0.023(3) 0.029(3) 0.037(3) -0.001(3) 0.004(3) 0.000(2)
C33 0.032(3) 0.029(3) 0.040(4) 0.017(3) 0.011(3) 0.003(3)
C12 0.048(4) 0.038(3) 0.031(3) 0.016(3) 0.004(3) -0.004(3)
C43 0.034(4) 0.036(3) 0.045(4) 0.011(3) 0.007(3) 0.003(3)
C38 0.030(3) 0.029(3) 0.042(4) 0.012(3) 0.002(3) 0.001(3)
C53 0.053(4) 0.041(4) 0.037(4) 0.012(3) 0.012(3) -0.008(3)
C24 0.024(3) 0.028(3) 0.026(3) 0.004(2) 0.007(2) -0.002(2)
C5 0.037(3) 0.020(3) 0.027(3) 0.001(2) 0.004(3) 0.005(2)
C42 0.037(3) 0.025(3) 0.035(3) 0.009(3) 0.008(3) 0.000(3)
C49 0.049(4) 0.029(3) 0.060(5) 0.003(3) 0.016(4) -0.009(3)
C45 0.029(3) 0.038(3) 0.043(4) 0.009(3) 0.011(3) 0.002(3)
C11 0.036(3) 0.029(3) 0.037(3) 0.014(3) 0.000(3) -0.007(3)
C39 0.047(4) 0.032(3) 0.032(3) 0.012(3) 0.015(3) 0.000(3)
C13 0.035(3) 0.045(4) 0.025(3) 0.013(3) 0.001(3) -0.001(3)
C54 0.047(4) 0.027(3) 0.056(4) 0.004(3) 0.004(3) -0.007(3)
C47 0.041(4) 0.037(4) 0.039(4) 0.002(3) 0.000(3) -0.010(3)
C29 0.032(3) 0.038(4) 0.043(4) 0.005(3) 0.007(3) -0.002(3)
C50 0.036(4) 0.036(4) 0.063(5) 0.008(3) 0.011(3) -0.009(3)
C36 0.033(3) 0.039(4) 0.044(4) 0.016(3) 0.005(3) -0.003(3)
C7 0.032(3) 0.038(3) 0.031(3) 0.009(3) 0.007(3) -0.002(3)
C37 0.045(4) 0.036(3) 0.039(4) 0.011(3) 0.007(3) 0.002(3)
C26 0.043(4) 0.030(3) 0.057(4) 0.018(3) 0.010(3) -0.004(3)
C34 0.038(4) 0.035(3) 0.035(3) 0.011(3) 0.007(3) 0.001(3)
C27 0.051(4) 0.040(4) 0.049(4) 0.023(3) 0.007(3) -0.001(3)
C48 0.038(4) 0.038(4) 0.062(5) 0.011(3) 0.015(3) -0.003(3)
C44 0.039(4) 0.030(3) 0.047(4) 0.006(3) 0.003(3) 0.003(3)
C52 0.069(5) 0.039(4) 0.055(5) -0.011(3) 0.038(4) -0.016(4)
C51 0.065(5) 0.052(5) 0.078(6) -0.001(4) 0.044(5) -0.021(4)

_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 O5 2.060(3) . ?
Co1 O6 2.092(3) . ?
Co1 O2 2.094(4) 1_455 ?
Co1 O4 2.114(4) . ?
Co1 N2 2.146(4) 1_665 ?
Co1 O7 2.233(3) 2_576 ?
Co2 O6 2.003(3) 2_676 ?
Co2 O3 2.054(3) . ?
Co2 O5 2.086(3) . ?
Co2 N1 2.186(4) . ?
Co2 O6 2.187(3) . ?
Co2 O7 2.234(3) 1_655 ?
Co3 O5 2.043(3) 2_576 ?
Co3 O5 2.043(3) . ?
Co3 O14 2.094(3) 2_576 ?
Co3 O14 2.094(3) . ?
Co3 O1 2.150(3) 2_676 ?
Co3 O1 2.150(3) 1_455 ?
Co4 O12 2.097(4) 2_665 ?
Co4 O12 2.097(4) . ?
Co4 O8 2.123(4) 1_655 ?
Co4 O8 2.123(4) 2_565 ?
Co4 N3 2.137(4) 2_665 ?
Co4 N3 2.137(4) . ?
Co5 O9 1.928(4) 2_565 ?
Co5 O13 1.947(4) . ?
Co5 O11 1.980(4) 2_465 ?
Co5 N4 2.080(5) 2_775 ?
Co5 O10 2.369(4) 2_465 ?
Co5 C29 2.483(6) 2_465 ?
O6 Co2 2.003(3) 2_676 ?
O7 C30 1.274(6) . ?
O7 Co1 2.233(3) 2_576 ?
O7 Co2 2.234(3) 1_455 ?
O1 C14 1.258(6) . ?
O1 Co3 2.150(3) 1_655 ?
O3 C1 1.257(6) . ?
O8 C16 1.229(6) . ?
O8 Co4 2.123(4) 1_455 ?
O4 C1 1.259(6) . ?
O9 C16 1.268(6) . ?
O9 Co5 1.928(4) 2_565 ?
O2 C14 1.264(6) . ?
O2 Co1 2.094(3) 1_655 ?
O14 C30 1.241(6) . ?
N2 C40 1.342(7) . ?
N2 C41 1.349(7) . ?
N2 Co1 2.146(4) 1_445 ?
O12 C15 1.250(6) . ?
N1 C31 1.334(7) . ?
N1 C35 1.343(7) . ?
N3 C47 1.324(8) . ?
N3 C43 1.338(7) . ?
O10 C29 1.231(7) . ?
O10 Co5 2.369(4) 2_465 ?
O13 C15 1.270(7) . ?
N4 C52 1.339(8) . ?
N4 C53 1.343(7) . ?
N4 Co5 2.080(5) 2_775 ?
C16 C17 1.522(7) . ?
C20 C19 1.379(7) . ?
C20 C21 1.383(7) . ?
C20 C30 1.504(7) . ?
C14 C10 1.518(7) . ?
C18 C17 1.405(7) . ?
C18 C19 1.411(7) . ?
C18 C23 1.493(7) . ?
C2 C3 1.394(8) . ?
C2 C7 1.409(7) . ?
C2 C1 1.501(7) . ?
C19 H19 0.9300 . ?
O11 C29 1.281(7) . ?
O11 Co5 1.980(4) 2_465 ?
C23 C24 1.382(7) . ?
C23 C28 1.395(8) . ?
C31 C32 1.376(8) . ?
C31 H31 0.9300 . ?
C8 C13 1.388(7) . ?
C8 C9 1.388(7) . ?
C8 C3 1.496(7) . ?
C22 C17 1.386(7) . ?
C22 C21 1.388(7) . ?
C22 H22 0.9300 . ?
C40 C39 1.368(8) . ?
C40 H40 0.9300 . ?
C4 C3 1.397(7) . ?
C4 C5 1.399(7) . ?
C4 H4 0.9300 . ?
C6 C5 1.368(8) . ?
C6 C7 1.375(7) . ?
C6 H6 0.9300 . ?
C10 C9 1.388(7) . ?
C10 C11 1.396(7) . ?
C35 C34 1.371(8) . ?
C35 H35 0.9300 . ?
C46 C45 1.384(8) . ?
C46 C47 1.387(8) . ?
C46 H46 0.9300 . ?
C9 H9 0.9300 . ?
C15 C5 1.495(7) . ?
C32 C33 1.382(8) . ?
C32 H32 0.9300 . ?
C41 C42 1.366(7) . ?
C41 H41 0.9300 . ?
C21 H21 0.9300 . ?
C28 C27 1.384(8) . ?
C28 H28 0.9300 . ?
C25 C26 1.393(8) . ?
C25 C24 1.401(7) . ?
C25 C29 1.506(8) . ?
C33 C34 1.401(8) . ?
C33 C36 1.463(8) . ?
C12 C11 1.380(8) . ?
C12 C13 1.391(8) . ?
C12 H12 0.9300 . ?
C43 C44 1.354(8) . ?
C43 H43 0.9300 . ?
C38 C39 1.388(8) . ?
C38 C42 1.407(8) . ?
C38 C37 1.460(8) . ?
C53 C54 1.358(8) . ?
C53 H53 0.9300 . ?
C24 H24 0.9300 . ?
C42 H42 0.9300 . ?
C49 C48 1.327(8) . ?
C49 C50 1.466(8) . ?
C49 H49 0.9300 . ?
C45 C44 1.406(9) . ?
C45 C48 1.451(8) . ?
C11 H11 0.9300 . ?
C39 H39 0.9300 . ?
C13 H13 0.9300 . ?
C54 C50 1.374(9) . ?
C54 H54 0.9300 . ?
C47 H47 0.9300 . ?
C29 Co5 2.483(6) 2_465 ?
C50 C51 1.376(9) . ?
C36 C37 1.317(8) . ?
C36 H36 0.9300 . ?
C7 H7 0.9300 . ?
C37 H37 0.9300 . ?
C26 C27 1.354(8) . ?
C26 H26 0.9300 . ?
C34 H34 0.9300 . ?
C27 H27 0.9300 . ?
C48 H48 0.9300 . ?
C44 H44 0.9300 . ?
C52 C51 1.370(9) . ?
C52 H52 0.9300 . ?
C51 H51 0.9300 . ?

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 O6 86.97(13) . . ?
O5 Co1 O2 91.13(14) . 1_455 ?
O6 Co1 O2 174.77(14) . 1_455 ?
O5 Co1 O4 91.40(14) . . ?
O6 Co1 O4 86.70(14) . . ?
O2 Co1 O4 88.48(15) 1_455 . ?
O5 Co1 N2 173.80(15) . 1_665 ?
O6 Co1 N2 95.62(15) . 1_665 ?
O2 Co1 N2 86.76(15) 1_455 1_665 ?
O4 Co1 N2 94.37(16) . 1_665 ?
O5 Co1 O7 86.33(13) . 2_576 ?
O6 Co1 O7 77.39(13) . 2_576 ?
O2 Co1 O7 107.36(14) 1_455 2_576 ?
O4 Co1 O7 164.02(14) . 2_576 ?
N2 Co1 O7 88.73(15) 1_665 2_576 ?
O6 Co2 O3 170.16(15) 2_676 . ?
O6 Co2 O5 93.86(13) 2_676 . ?
O3 Co2 O5 87.69(14) . . ?
O6 Co2 N1 100.28(16) 2_676 . ?
O3 Co2 N1 89.46(16) . . ?
O5 Co2 N1 88.65(15) . . ?
O6 Co2 O6 81.67(14) 2_676 . ?
O3 Co2 O6 88.85(13) . . ?
O5 Co2 O6 83.92(13) . . ?
N1 Co2 O6 172.44(14) . . ?
O6 Co2 O7 79.19(13) 2_676 1_655 ?
O3 Co2 O7 98.87(14) . 1_655 ?
O5 Co2 O7 172.85(13) . 1_655 ?
N1 Co2 O7 94.23(14) . 1_655 ?
O6 Co2 O7 93.31(13) . 1_655 ?
O5 Co3 O5 180.00(16) 2_576 . ?
O5 Co3 O14 83.05(13) 2_576 2_576 ?
O5 Co3 O14 96.95(13) . 2_576 ?
O5 Co3 O14 96.95(13) 2_576 . ?
O5 Co3 O14 83.05(13) . . ?
O14 Co3 O14 180.000(1) 2_576 . ?
O5 Co3 O1 86.76(13) 2_576 2_676 ?
O5 Co3 O1 93.24(13) . 2_676 ?
O14 Co3 O1 81.03(14) 2_576 2_676 ?
O14 Co3 O1 98.97(14) . 2_676 ?
O5 Co3 O1 93.24(13) 2_576 1_455 ?
O5 Co3 O1 86.76(13) . 1_455 ?
O14 Co3 O1 98.97(14) 2_576 1_455 ?
O14 Co3 O1 81.03(14) . 1_455 ?
O1 Co3 O1 180.000(1) 2_676 1_455 ?
O12 Co4 O12 180.0 2_665 . ?
O12 Co4 O8 93.71(15) 2_665 1_655 ?
O12 Co4 O8 86.29(15) . 1_655 ?
O12 Co4 O8 86.29(15) 2_665 2_565 ?
O12 Co4 O8 93.71(15) . 2_565 ?
O8 Co4 O8 180.0 1_655 2_565 ?
O12 Co4 N3 92.65(17) 2_665 2_665 ?
O12 Co4 N3 87.35(17) . 2_665 ?
O8 Co4 N3 94.28(16) 1_655 2_665 ?
O8 Co4 N3 85.72(16) 2_565 2_665 ?
O12 Co4 N3 87.35(17) 2_665 . ?
O12 Co4 N3 92.65(17) . . ?
O8 Co4 N3 85.72(16) 1_655 . ?
O8 Co4 N3 94.28(16) 2_565 . ?
N3 Co4 N3 180.0(3) 2_665 . ?
O9 Co5 O13 130.67(18) 2_565 . ?
O9 Co5 O11 110.65(19) 2_565 2_465 ?
O13 Co5 O11 114.90(19) . 2_465 ?
O9 Co5 N4 97.00(18) 2_565 2_775 ?
O13 Co5 N4 92.72(18) . 2_775 ?
O11 Co5 N4 100.31(18) 2_465 2_775 ?
O9 Co5 O10 92.27(16) 2_565 2_465 ?
O13 Co5 O10 94.36(17) . 2_465 ?
O11 Co5 O10 60.06(16) 2_465 2_465 ?
N4 Co5 O10 160.28(18) 2_775 2_465 ?
O9 Co5 C29 102.39(19) 2_565 2_465 ?
O13 Co5 C29 106.85(19) . 2_465 ?
O11 Co5 C29 30.79(19) 2_465 2_465 ?
N4 Co5 C29 131.1(2) 2_775 2_465 ?
O10 Co5 C29 29.27(17) 2_465 2_465 ?
Co2 O6 Co1 107.78(16) 2_676 . ?
Co2 O6 Co2 98.33(14) 2_676 . ?
Co1 O6 Co2 91.01(13) . . ?
C30 O7 Co1 124.8(3) . 2_576 ?
C30 O7 Co2 129.2(3) . 1_455 ?
Co1 O7 Co2 95.62(13) 2_576 1_455 ?
Co3 O5 Co1 115.06(15) . . ?
Co3 O5 Co2 138.04(17) . . ?
Co1 O5 Co2 94.85(13) . . ?
C14 O1 Co3 127.0(3) . 1_655 ?
C1 O3 Co2 128.8(3) . . ?
C16 O8 Co4 145.6(4) . 1_455 ?
C1 O4 Co1 125.1(3) . . ?
C16 O9 Co5 126.4(4) . 2_565 ?
C14 O2 Co1 129.2(3) . 1_655 ?
C30 O14 Co3 128.3(3) . . ?
C40 N2 C41 115.5(5) . . ?
C40 N2 Co1 123.1(4) . 1_445 ?
C41 N2 Co1 120.7(4) . 1_445 ?
C15 O12 Co4 132.1(4) . . ?
C31 N1 C35 115.3(5) . . ?
C31 N1 Co2 123.7(4) . . ?
C35 N1 Co2 120.4(4) . . ?
C47 N3 C43 116.2(5) . . ?
C47 N3 Co4 123.3(4) . . ?
C43 N3 Co4 120.4(4) . . ?
C29 O10 Co5 80.5(4) . 2_465 ?
C15 O13 Co5 125.8(4) . . ?
C52 N4 C53 116.5(5) . . ?
C52 N4 Co5 123.2(4) . 2_775 ?
C53 N4 Co5 120.3(4) . 2_775 ?
O8 C16 O9 126.1(5) . . ?
O8 C16 C17 118.3(5) . . ?
O9 C16 C17 115.6(5) . . ?
C19 C20 C21 119.8(5) . . ?
C19 C20 C30 119.4(5) . . ?
C21 C20 C30 120.7(5) . . ?
O1 C14 O2 127.0(5) . . ?
O1 C14 C10 115.4(5) . . ?
O2 C14 C10 117.6(5) . . ?
O14 C30 O7 124.7(5) . . ?
O14 C30 C20 116.9(5) . . ?
O7 C30 C20 118.3(5) . . ?
C17 C18 C19 118.3(5) . . ?
C17 C18 C23 124.8(5) . . ?
C19 C18 C23 116.8(5) . . ?
C3 C2 C7 119.0(5) . . ?
C3 C2 C1 122.7(5) . . ?
C7 C2 C1 118.3(5) . . ?
C20 C19 C18 121.3(5) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C29 O11 Co5 96.9(4) . 2_465 ?
C24 C23 C28 118.5(5) . . ?
C24 C23 C18 122.6(5) . . ?
C28 C23 C18 118.9(5) . . ?
N1 C31 C32 124.2(6) . . ?
N1 C31 H31 117.9 . . ?
C32 C31 H31 117.9 . . ?
O3 C1 O4 127.7(5) . . ?
O3 C1 C2 114.9(5) . . ?
O4 C1 C2 117.3(5) . . ?
C13 C8 C9 117.4(5) . . ?
C13 C8 C3 122.1(5) . . ?
C9 C8 C3 120.1(5) . . ?
C17 C22 C21 121.3(5) . . ?
C17 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C17 C18 119.5(5) . . ?
C22 C17 C16 117.2(5) . . ?
C18 C17 C16 123.3(5) . . ?
N2 C40 C39 123.5(5) . . ?
N2 C40 H40 118.3 . . ?
C39 C40 H40 118.3 . . ?
C3 C4 C5 121.7(5) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C5 C6 C7 118.8(5) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C9 C10 C11 118.5(5) . . ?
C9 C10 C14 121.5(5) . . ?
C11 C10 C14 120.0(5) . . ?
N1 C35 C34 125.0(5) . . ?
N1 C35 H35 117.5 . . ?
C34 C35 H35 117.5 . . ?
C45 C46 C47 120.5(6) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C8 C9 C10 122.5(5) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
O12 C15 O13 124.9(5) . . ?
O12 C15 C5 119.2(5) . . ?
O13 C15 C5 115.8(5) . . ?
C31 C32 C33 120.0(5) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
N2 C41 C42 124.5(6) . . ?
N2 C41 H41 117.8 . . ?
C42 C41 H41 117.8 . . ?
C2 C3 C4 117.9(5) . . ?
C2 C3 C8 124.1(5) . . ?
C4 C3 C8 117.7(5) . . ?
C20 C21 C22 119.7(5) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C27 C28 C23 121.4(6) . . ?
C27 C28 H28 119.3 . . ?
C23 C28 H28 119.3 . . ?
C26 C25 C24 120.1(5) . . ?
C26 C25 C29 119.8(5) . . ?
C24 C25 C29 120.0(6) . . ?
C32 C33 C34 116.6(5) . . ?
C32 C33 C36 123.9(6) . . ?
C34 C33 C36 119.5(6) . . ?
C11 C12 C13 119.8(6) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
N3 C43 C44 124.4(6) . . ?
N3 C43 H43 117.8 . . ?
C44 C43 H43 117.8 . . ?
C39 C38 C42 115.2(5) . . ?
C39 C38 C37 121.2(6) . . ?
C42 C38 C37 123.7(5) . . ?
N4 C53 C54 123.7(6) . . ?
N4 C53 H53 118.1 . . ?
C54 C53 H53 118.1 . . ?
C23 C24 C25 119.8(5) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C6 C5 C4 120.1(5) . . ?
C6 C5 C15 121.9(5) . . ?
C4 C5 C15 117.7(5) . . ?
C41 C42 C38 119.8(5) . . ?
C41 C42 H42 120.1 . . ?
C38 C42 H42 120.1 . . ?
C48 C49 C50 124.0(7) . . ?
C48 C49 H49 118.0 . . ?
C50 C49 H49 118.0 . . ?
C46 C45 C44 115.2(6) . . ?
C46 C45 C48 121.2(6) . . ?
C44 C45 C48 123.6(6) . . ?
C12 C11 C10 120.2(5) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C40 C39 C38 121.3(6) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C8 C13 C12 121.5(5) . . ?
C8 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C53 C54 C50 120.4(6) . . ?
C53 C54 H54 119.8 . . ?
C50 C54 H54 119.8 . . ?
N3 C47 C46 123.4(6) . . ?
N3 C47 H47 118.3 . . ?
C46 C47 H47 118.3 . . ?
O10 C29 O11 122.5(6) . . ?
O10 C29 C25 120.3(6) . . ?
O11 C29 C25 117.2(6) . . ?
O10 C29 Co5 70.2(4) . 2_465 ?
O11 C29 Co5 52.3(3) . 2_465 ?
C25 C29 Co5 169.4(5) . 2_465 ?
C54 C50 C51 115.9(6) . . ?
C54 C50 C49 123.5(6) . . ?
C51 C50 C49 120.7(7) . . ?
C37 C36 C33 127.6(6) . . ?
C37 C36 H36 116.2 . . ?
C33 C36 H36 116.2 . . ?
C6 C7 C2 122.2(5) . . ?
C6 C7 H7 118.9 . . ?
C2 C7 H7 118.9 . . ?
C36 C37 C38 126.1(6) . . ?
C36 C37 H37 117.0 . . ?
C38 C37 H37 117.0 . . ?
C27 C26 C25 120.2(6) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C35 C34 C33 118.9(6) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C26 C27 C28 119.9(6) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C49 C48 C45 126.4(7) . . ?
C49 C48 H48 116.8 . . ?
C45 C48 H48 116.8 . . ?
C43 C44 C45 120.2(6) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
N4 C52 C51 122.0(6) . . ?
N4 C52 H52 119.0 . . ?
C51 C52 H52 119.0 . . ?
C52 C51 C50 121.6(7) . . ?
C52 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.53
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.152
_database_code_depnum_ccdc_archive 'CCDC 883424'