# 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_1
_database_code_depnum_ccdc_archive 'CCDC 928744'
#TrackingRef 'web_deposit_cif_file_0_SlaviSevov_1363014864.combined.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H34 Co4 N4 O37'
_chemical_formula_weight         1446.47
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                   11.3330(7)
_cell_length_b                   15.2656(10)
_cell_length_c                   15.6223(10)
_cell_angle_alpha                98.946(3)
_cell_angle_beta                 101.634(3)
_cell_angle_gamma                90.142(3)
_cell_volume                     2613.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1460
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_process_details   'Blessing, R.H. (1995) Acta Cryst. A51, 33-38'
_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_reflns_number            21445
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0962
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         26.48
_reflns_number_total             10609
_reflns_number_gt                6712
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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^ > 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^)+(0.0886P)^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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10609
_refine_ls_number_parameters     683
_refine_ls_number_restraints     490
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1703
_refine_ls_wR_factor_gt          0.1469
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.004
_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 0.20426(6) 0.35556(5) 0.49943(5) 0.01126(18) Uani 1 1 d . . .
Co2 Co 0.57349(6) 0.54117(5) 0.76221(5) 0.00724(17) Uani 1 1 d . . .
Co3 Co -0.29475(6) 1.14221(5) 0.49984(5) 0.01172(19) Uani 1 1 d . . .
Co4 Co 0.07442(6) 1.04174(5) 0.76441(5) 0.00749(17) Uani 1 1 d . . .
O1 O 0.3182(3) 0.6001(3) 0.6351(3) 0.0175(9) Uani 1 1 d . . .
O1W O 0.5370(3) 0.4316(2) 0.6555(2) 0.0095(8) Uani 1 1 d . . .
O1S O 0.574(2) 0.9777(17) 0.0741(16) 0.124(11) Uiso 0.41(2) 1 d P . .
O2W O 0.5504(3) 0.6181(2) 0.6557(2) 0.0094(8) Uani 1 1 d . . .
O2 O 0.3899(3) 0.5395(2) 0.7575(2) 0.0117(8) Uani 1 1 d . . .
O2S O 1.0589(19) 0.4938(16) 0.0832(15) 0.162(12) Uiso 0.53(2) 1 d P . .
O3 O 0.2468(3) 0.7346(2) 0.7722(3) 0.0127(8) Uani 1 1 d . . .
O3W O 0.3682(3) 0.4092(3) 0.5002(3) 0.0264(11) Uani 1 1 d . . .
O4 O 0.0905(3) 0.7593(2) 0.6666(3) 0.0141(8) Uani 1 1 d . . .
O4W O 0.2593(4) 0.2218(3) 0.4994(3) 0.0252(10) Uani 1 1 d . . .
O5 O -0.1059(3) 0.7317(2) 0.7765(2) 0.0129(8) Uani 1 1 d . . .
O5W O 0.0303(4) 0.3180(3) 0.4983(3) 0.0285(11) Uani 1 1 d . . .
O6 O -0.1831(3) 0.6776(2) 0.6371(2) 0.0112(8) Uani 1 1 d . . .
O6W O 0.1391(4) 0.4875(3) 0.5001(3) 0.0276(11) Uani 1 1 d . . .
O7 O -0.2433(3) 0.4437(3) 0.6327(3) 0.0169(9) Uani 1 1 d . . .
O7W O 0.0358(3) 1.1165(2) 0.6555(2) 0.0114(8) Uani 1 1 d . . .
O8 O -0.2457(3) 0.5395(2) 0.7565(3) 0.0126(8) Uani 1 1 d . . .
O8W O 0.0519(3) 0.9307(2) 0.6586(2) 0.0130(8) Uani 1 1 d . . .
O9 O 0.0009(3) 0.2929(2) 0.6625(2) 0.0124(8) Uani 1 1 d . . .
O9W O -0.1311(4) 1.0898(3) 0.4991(3) 0.0296(11) Uani 1 1 d . . .
O10 O -0.0969(3) 0.3516(2) 0.7680(3) 0.0129(8) Uani 1 1 d . . .
O10W O -0.3589(4) 1.0115(3) 0.5000(3) 0.0250(10) Uani 1 1 d . . .
O11 O 0.2591(3) 0.3642(2) 0.6352(2) 0.0108(8) Uani 1 1 d . . .
O11W O -0.4674(3) 1.1790(3) 0.4993(3) 0.0250(10) Uani 1 1 d . . .
O12 O 0.2618(3) 0.3554(2) 0.7753(2) 0.0126(8) Uani 1 1 d . . .
O12W O -0.2400(4) 1.2775(3) 0.4997(3) 0.0262(10) Uani 1 1 d . . .
O13 O -0.1088(3) 1.0346(2) 0.7599(2) 0.0113(8) Uani 1 1 d . . .
O14 O -0.1819(3) 0.9402(3) 0.6358(3) 0.0173(9) Uani 1 1 d . . .
O15 O -0.2378(3) 1.1759(3) 0.6361(2) 0.0139(8) Uani 1 1 d . . .
O16 O -0.2286(3) 1.2264(2) 0.7785(2) 0.0107(8) Uani 1 1 d . . .
O17 O -0.4901(3) 1.2597(2) 0.6656(3) 0.0159(9) Uani 1 1 d . . .
O18 O -0.5898(3) 1.2373(2) 0.7703(3) 0.0144(9) Uani 1 1 d . . .
O19 O -0.7408(3) 1.1030(3) 0.6359(3) 0.0179(9) Uani 1 1 d . . .
O20 O -0.7449(3) 1.0460(3) 0.7590(3) 0.0133(8) Uani 1 1 d . . .
O21 O -0.6854(3) 0.8666(2) 0.6364(2) 0.0136(8) Uani 1 1 d . . .
O22 O -0.6139(3) 0.8612(2) 0.7783(2) 0.0123(8) Uani 1 1 d . . .
O23 O -0.4169(3) 0.7920(2) 0.6650(3) 0.0151(9) Uani 1 1 d . . .
O24 O -0.2599(3) 0.8483(2) 0.7708(2) 0.0128(8) Uani 1 1 d . . .
N1 N 0.6201(4) 0.4736(3) 0.8726(3) 0.0128(10) Uani 1 1 d . . .
N2 N 0.5853(4) 0.6442(3) 0.8714(3) 0.0131(10) Uani 1 1 d . . .
N3 N 0.1120(4) 0.9759(3) 0.8764(3) 0.0138(10) Uani 1 1 d . . .
N4 N 0.1016(4) 1.1463(3) 0.8717(3) 0.0118(10) Uani 1 1 d . . .
C1 C 0.1798(4) 0.5489(3) 0.7113(3) 0.0071(9) Uani 1 1 d U . .
C2 C 0.1034(4) 0.6194(4) 0.7142(3) 0.0085(10) Uiso 1 1 d U . .
C3 C -0.0192(4) 0.6030(3) 0.7120(3) 0.0078(10) Uiso 1 1 d U . .
C4 C -0.0616(4) 0.5172(4) 0.7105(3) 0.0089(10) Uiso 1 1 d U . .
C5 C 0.0171(4) 0.4475(3) 0.7119(3) 0.0072(10) Uiso 1 1 d U . .
C6 C 0.1382(4) 0.4633(4) 0.7117(3) 0.0087(10) Uiso 1 1 d U . .
C7 C 0.3067(4) 0.5656(3) 0.7004(3) 0.0077(10) Uiso 1 1 d U . .
C8 C 0.1494(4) 0.7117(4) 0.7163(3) 0.0097(10) Uiso 1 1 d U . .
C9 C -0.1088(4) 0.6751(3) 0.7056(3) 0.0080(10) Uiso 1 1 d U . .
C10 C -0.1940(4) 0.4978(3) 0.6998(3) 0.0073(10) Uiso 1 1 d U . .
C11 C -0.0304(4) 0.3564(4) 0.7127(3) 0.0090(10) Uiso 1 1 d U . .
C12 C 0.2244(4) 0.3890(3) 0.7052(3) 0.0071(10) Uiso 1 1 d U . .
C13 C -0.3205(4) 1.0159(4) 0.7126(3) 0.0084(10) Uiso 1 1 d U . .
C14 C -0.3586(4) 1.1017(3) 0.7129(3) 0.0060(10) Uiso 1 1 d U . .
C15 C -0.5611(4) 1.0514(3) 0.7120(3) 0.0067(10) Uiso 1 1 d U . .
C16 C -0.4795(4) 1.1200(3) 0.7137(3) 0.0078(10) Uiso 1 1 d U . .
C17 C -0.5221(4) 0.9645(3) 0.7124(3) 0.0060(10) Uiso 1 1 d U . .
C18 C -0.4012(4) 0.9470(3) 0.7144(3) 0.0077(10) Uiso 1 1 d U . .
C19 C -0.1930(4) 0.9947(3) 0.7025(3) 0.0077(10) Uiso 1 1 d U . .
C20 C -0.2699(4) 1.1734(3) 0.7065(3) 0.0081(10) Uiso 1 1 d U . .
C21 C -0.5232(4) 1.2139(3) 0.7161(3) 0.0073(10) Uiso 1 1 d U . .
C22 C -0.6929(4) 1.0695(3) 0.7024(3) 0.0083(10) Uiso 1 1 d U . .
C23 C -0.6144(4) 0.8924(4) 0.7064(3) 0.0088(11) Uiso 1 1 d U . .
C24 C -0.3546(4) 0.8546(3) 0.7164(3) 0.0084(10) Uiso 1 1 d U . .
C25 C 0.6516(5) 0.3894(4) 0.8692(4) 0.0205(12) Uiso 1 1 d U . .
H25A H 0.6448 0.3546 0.8139 0.025 Uiso 1 1 calc R . .
C26 C 0.6933(6) 0.3516(4) 0.9422(4) 0.0290(14) Uani 1 1 d U . .
H26A H 0.7145 0.2925 0.9366 0.035 Uiso 1 1 calc R . .
C27 C 0.7036(6) 0.4019(5) 1.0244(5) 0.0326(14) Uani 1 1 d U . .
H27A H 0.7289 0.3769 1.0753 0.039 Uiso 1 1 calc R . .
C28 C 0.6762(6) 0.4897(4) 1.0301(4) 0.0284(13) Uani 1 1 d U . .
H28A H 0.6858 0.5257 1.0850 0.034 Uiso 1 1 calc R . .
C29 C 0.6339(5) 0.5243(4) 0.9532(4) 0.0201(11) Uani 1 1 d U . .
C30 C 0.6057(5) 0.6184(4) 0.9515(4) 0.0186(11) Uani 1 1 d U . .
C31 C 0.5978(6) 0.6769(4) 1.0264(4) 0.0289(13) Uani 1 1 d U . .
H31A H 0.6101 0.6578 1.0811 0.035 Uiso 1 1 calc R . .
C32 C 0.5715(6) 0.7642(4) 1.0198(4) 0.0287(14) Uani 1 1 d U . .
H32A H 0.5694 0.8048 1.0703 0.034 Uiso 1 1 calc R . .
C33 C 0.5486(6) 0.7903(4) 0.9388(4) 0.0268(14) Uani 1 1 d U . .
H33A H 0.5279 0.8482 0.9325 0.032 Uiso 1 1 calc R . .
C34 C 0.5571(5) 0.7278(4) 0.8660(4) 0.0207(12) Uani 1 1 d U . .
H34A H 0.5424 0.7454 0.8105 0.025 Uiso 1 1 calc R . .
C35 C 0.1175(6) 0.8889(4) 0.8739(4) 0.0235(12) Uani 1 1 d U . .
H35A H 0.0996 0.8523 0.8191 0.028 Uiso 1 1 calc R . .
C36 C 0.1488(6) 0.8498(5) 0.9497(5) 0.0320(14) Uani 1 1 d U . .
H36A H 0.1519 0.7885 0.9455 0.038 Uiso 1 1 calc R . .
C37 C 0.1749(6) 0.9030(5) 1.0306(5) 0.0340(14) Uani 1 1 d U . .
H37A H 0.1958 0.8784 1.0822 0.041 Uiso 1 1 calc R . .
C38 C 0.1698(6) 0.9949(5) 1.0344(4) 0.0286(13) Uani 1 1 d U . .
H38A H 0.1876 1.0329 1.0883 0.034 Uiso 1 1 calc R . .
C39 C 0.1373(5) 1.0276(4) 0.9557(4) 0.0164(11) Uani 1 1 d U . .
C40 C 0.1274(5) 1.1248(4) 0.9534(4) 0.0173(11) Uani 1 1 d U . .
C41 C 0.1394(6) 1.1875(4) 1.0281(4) 0.0262(13) Uani 1 1 d U . .
H41A H 0.1592 1.1708 1.0839 0.031 Uiso 1 1 calc R . .
C42 C 0.1220(6) 1.2750(4) 1.0198(4) 0.0271(13) Uani 1 1 d U . .
H42A H 0.1267 1.3178 1.0699 0.033 Uiso 1 1 calc R . .
C43 C 0.0975(6) 1.2988(4) 0.9372(4) 0.0272(14) Uani 1 1 d U . .
H43A H 0.0859 1.3577 0.9299 0.033 Uiso 1 1 calc R . .
C44 C 0.0905(5) 1.2322(4) 0.8643(4) 0.0225(13) Uani 1 1 d U . .
H44A H 0.0775 1.2481 0.8082 0.027 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 0.0110(4) 0.0120(4) 0.0105(4) 0.0013(3) 0.0018(3) -0.0004(3)
Co2 0.0057(4) 0.0062(4) 0.0101(4) 0.0012(3) 0.0024(3) 0.0005(3)
Co3 0.0115(4) 0.0120(4) 0.0115(4) 0.0007(3) 0.0030(3) -0.0021(3)
Co4 0.0061(4) 0.0059(4) 0.0106(4) 0.0010(3) 0.0023(3) -0.0009(3)
O1 0.014(2) 0.025(2) 0.018(2) 0.0116(18) 0.0059(16) 0.0001(17)
O1W 0.0064(18) 0.0062(19) 0.014(2) -0.0013(15) 0.0005(15) -0.0002(14)
O2W 0.0102(19) 0.007(2) 0.012(2) 0.0018(15) 0.0049(15) 0.0019(15)
O2 0.0086(19) 0.012(2) 0.016(2) 0.0052(16) 0.0038(15) -0.0003(15)
O3 0.0096(19) 0.009(2) 0.019(2) 0.0040(16) -0.0007(15) -0.0044(15)
O3W 0.014(2) 0.048(3) 0.018(2) 0.005(2) 0.0052(18) -0.013(2)
O4 0.016(2) 0.005(2) 0.019(2) 0.0042(16) -0.0034(16) 0.0005(15)
O4W 0.039(3) 0.016(2) 0.021(2) 0.0038(19) 0.005(2) 0.0050(19)
O5 0.018(2) 0.008(2) 0.009(2) -0.0052(15) 0.0008(16) 0.0026(15)
O5W 0.020(2) 0.043(3) 0.023(3) 0.004(2) 0.0055(18) -0.012(2)
O6 0.0089(19) 0.014(2) 0.010(2) 0.0005(16) 0.0010(15) 0.0046(15)
O6W 0.046(3) 0.018(3) 0.017(2) 0.0021(19) 0.004(2) 0.015(2)
O7 0.008(2) 0.024(2) 0.018(2) -0.0032(18) 0.0056(16) -0.0020(16)
O7W 0.0124(19) 0.009(2) 0.011(2) 0.0009(16) -0.0001(15) -0.0013(15)
O8 0.0093(19) 0.009(2) 0.018(2) -0.0039(16) 0.0044(15) 0.0010(15)
O8W 0.013(2) 0.010(2) 0.015(2) -0.0021(16) 0.0050(16) -0.0020(15)
O9 0.017(2) 0.0041(19) 0.017(2) -0.0013(16) 0.0073(16) -0.0007(15)
O9W 0.019(2) 0.045(3) 0.022(3) -0.001(2) 0.0021(19) 0.011(2)
O10 0.015(2) 0.007(2) 0.020(2) 0.0041(16) 0.0107(16) -0.0007(15)
O10W 0.040(3) 0.026(3) 0.009(2) 0.0024(18) 0.0037(18) -0.014(2)
O11 0.016(2) 0.012(2) 0.0057(19) 0.0022(15) 0.0031(15) 0.0058(15)
O11W 0.015(2) 0.040(3) 0.020(2) 0.002(2) 0.0048(17) 0.0058(19)
O12 0.017(2) 0.011(2) 0.012(2) 0.0041(16) 0.0052(16) 0.0081(16)
O12W 0.037(3) 0.020(3) 0.021(2) 0.004(2) 0.005(2) -0.007(2)
O13 0.0052(18) 0.010(2) 0.019(2) 0.0001(16) 0.0053(15) 0.0011(15)
O14 0.011(2) 0.019(2) 0.020(2) -0.0061(18) 0.0049(16) -0.0005(16)
O15 0.014(2) 0.016(2) 0.013(2) 0.0028(17) 0.0040(16) -0.0069(16)
O16 0.0124(19) 0.007(2) 0.013(2) -0.0018(15) 0.0049(15) -0.0045(15)
O17 0.022(2) 0.006(2) 0.023(2) 0.0044(17) 0.0104(17) 0.0021(16)
O18 0.018(2) 0.009(2) 0.018(2) 0.0033(17) 0.0078(17) 0.0092(16)
O19 0.012(2) 0.024(2) 0.020(2) 0.0118(19) 0.0033(17) 0.0034(17)
O20 0.0062(18) 0.015(2) 0.021(2) 0.0071(17) 0.0053(16) 0.0035(15)
O21 0.015(2) 0.011(2) 0.016(2) 0.0012(16) 0.0051(16) -0.0064(16)
O22 0.015(2) 0.008(2) 0.015(2) 0.0079(16) 0.0024(16) -0.0049(15)
O23 0.019(2) 0.005(2) 0.018(2) -0.0007(16) -0.0010(16) 0.0000(15)
O24 0.015(2) 0.006(2) 0.016(2) -0.0001(16) -0.0005(16) 0.0054(15)
N1 0.017(2) 0.007(2) 0.014(3) 0.0000(19) 0.0014(19) 0.0003(19)
N2 0.019(3) 0.009(2) 0.012(3) 0.0007(19) 0.0047(19) 0.0003(19)
N3 0.019(3) 0.012(3) 0.009(2) 0.000(2) 0.0011(19) 0.0006(19)
N4 0.009(2) 0.009(2) 0.014(3) 0.0017(19) -0.0031(18) -0.0009(18)
C1 0.0061(19) 0.008(2) 0.008(2) 0.0015(17) 0.0015(17) 0.0004(17)
C26 0.045(3) 0.015(3) 0.026(3) 0.005(2) 0.003(3) 0.012(3)
C27 0.050(3) 0.025(3) 0.024(3) 0.009(2) 0.005(3) 0.013(3)
C28 0.047(3) 0.017(3) 0.020(3) 0.005(2) 0.002(2) 0.009(2)
C29 0.033(3) 0.012(2) 0.017(2) 0.005(2) 0.007(2) 0.006(2)
C30 0.030(2) 0.011(2) 0.015(2) 0.002(2) 0.003(2) 0.007(2)
C31 0.047(3) 0.020(3) 0.017(3) -0.002(2) 0.004(2) 0.010(2)
C32 0.047(3) 0.018(3) 0.018(3) -0.006(2) 0.006(2) 0.011(3)
C33 0.039(3) 0.015(3) 0.024(3) 0.000(2) 0.004(3) 0.007(2)
C34 0.034(3) 0.013(3) 0.015(3) 0.004(2) 0.003(2) 0.004(2)
C35 0.041(3) 0.014(3) 0.016(3) 0.005(2) 0.006(2) 0.005(2)
C36 0.055(3) 0.015(3) 0.027(3) 0.009(2) 0.006(3) 0.004(3)
C37 0.054(3) 0.023(3) 0.024(3) 0.008(2) 0.001(3) 0.004(3)
C38 0.044(3) 0.023(3) 0.017(3) 0.003(2) 0.004(2) 0.002(2)
C39 0.029(3) 0.010(2) 0.011(2) 0.0025(19) 0.007(2) 0.002(2)
C40 0.030(3) 0.009(2) 0.012(2) 0.000(2) 0.002(2) -0.001(2)
C41 0.043(3) 0.019(3) 0.013(3) 0.000(2) 0.001(2) 0.000(2)
C42 0.044(3) 0.017(3) 0.018(3) -0.004(2) 0.005(2) -0.001(2)
C43 0.044(3) 0.010(3) 0.022(3) 0.000(2) -0.004(3) 0.000(2)
C44 0.035(3) 0.013(3) 0.017(3) 0.003(2) -0.001(2) 0.001(2)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3W 2.026(4) . ?
Co1 O5W 2.047(4) . ?
Co1 O11 2.069(4) . ?
Co1 O6 2.079(4) 2_566 ?
Co1 O4W 2.136(4) . ?
Co1 O6W 2.146(4) . ?
Co2 O2 2.067(3) . ?
Co2 O8 2.069(3) 1_655 ?
Co2 N2 2.115(5) . ?
Co2 N1 2.123(5) . ?
Co2 O1W 2.145(4) . ?
Co2 O2W 2.156(4) . ?
Co3 O9W 2.024(4) . ?
Co3 O11W 2.036(4) . ?
Co3 O21 2.077(4) 2_476 ?
Co3 O15 2.077(4) . ?
Co3 O10W 2.122(4) . ?
Co3 O12W 2.156(4) . ?
Co4 O13 2.065(3) . ?
Co4 O20 2.068(3) 1_655 ?
Co4 N4 2.101(5) . ?
Co4 N3 2.121(5) . ?
Co4 O8W 2.151(4) . ?
Co4 O7W 2.166(4) . ?
O1 C7 1.247(6) . ?
O2 C7 1.271(6) . ?
O3 C8 1.272(6) . ?
O4 C8 1.242(6) . ?
O5 C9 1.290(6) . ?
O6 C9 1.226(6) . ?
O6 Co1 2.079(4) 2_566 ?
O7 C10 1.259(6) . ?
O8 C10 1.253(6) . ?
O8 Co2 2.069(3) 1_455 ?
O9 C11 1.247(6) . ?
O10 C11 1.267(6) . ?
O11 C12 1.241(6) . ?
O12 C12 1.278(6) . ?
O13 C19 1.253(6) . ?
O14 C19 1.257(6) . ?
O15 C20 1.233(6) . ?
O16 C20 1.281(6) . ?
O17 C21 1.242(6) . ?
O18 C21 1.256(6) . ?
O19 C22 1.255(6) . ?
O20 C22 1.251(6) . ?
O20 Co4 2.068(3) 1_455 ?
O21 C23 1.229(6) . ?
O21 Co3 2.077(4) 2_476 ?
O22 C23 1.286(6) . ?
O23 C24 1.259(6) . ?
O24 C24 1.241(6) . ?
N1 C25 1.331(7) . ?
N1 C29 1.351(7) . ?
N2 C34 1.329(7) . ?
N2 C30 1.345(7) . ?
N3 C35 1.325(8) . ?
N3 C39 1.339(7) . ?
N4 C44 1.338(7) . ?
N4 C40 1.342(7) . ?
C1 C2 1.384(7) . ?
C1 C6 1.389(7) . ?
C1 C7 1.508(7) . ?
C2 C3 1.404(7) . ?
C2 C8 1.494(7) . ?
C3 C4 1.389(7) . ?
C3 C9 1.500(7) . ?
C4 C5 1.391(7) . ?
C4 C10 1.499(7) . ?
C5 C6 1.393(7) . ?
C5 C11 1.492(7) . ?
C6 C12 1.503(7) . ?
C13 C14 1.380(7) . ?
C13 C18 1.399(7) . ?
C13 C19 1.516(7) . ?
C14 C16 1.401(7) . ?
C14 C20 1.512(7) . ?
C15 C16 1.389(7) . ?
C15 C17 1.401(7) . ?
C15 C22 1.501(7) . ?
C16 C21 1.515(7) . ?
C17 C18 1.391(7) . ?
C17 C23 1.495(7) . ?
C18 C24 1.511(7) . ?
C25 C26 1.358(9) . ?
C26 C27 1.373(9) . ?
C27 C28 1.369(9) . ?
C28 C29 1.385(8) . ?
C29 C30 1.475(8) . ?
C30 C31 1.377(8) . ?
C31 C32 1.380(9) . ?
C32 C33 1.361(9) . ?
C33 C34 1.386(8) . ?
C35 C36 1.391(9) . ?
C36 C37 1.368(10) . ?
C37 C38 1.396(9) . ?
C38 C39 1.381(8) . ?
C39 C40 1.494(8) . ?
C40 C41 1.372(8) . ?
C41 C42 1.373(9) . ?
C42 C43 1.371(9) . ?
C43 C44 1.392(8) . ?
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
O3W Co1 O5W 172.4(2) . . ?
O3W Co1 O11 86.99(16) . . ?
O5W Co1 O11 94.07(16) . . ?
O3W Co1 O6 87.43(15) . 2_566 ?
O5W Co1 O6 93.28(16) . 2_566 ?
O11 Co1 O6 165.18(14) . 2_566 ?
O3W Co1 O4W 96.65(18) . . ?
O5W Co1 O4W 90.95(18) . . ?
O11 Co1 O4W 83.16(15) . . ?
O6 Co1 O4W 83.86(15) 2_566 . ?
O3W Co1 O6W 86.52(19) . . ?
O5W Co1 O6W 85.88(19) . . ?
O11 Co1 O6W 96.78(15) . . ?
O6 Co1 O6W 96.57(15) 2_566 . ?
O4W Co1 O6W 176.81(17) . . ?
O2 Co2 O8 175.57(15) . 1_655 ?
O2 Co2 N2 85.97(16) . . ?
O8 Co2 N2 97.87(16) 1_655 . ?
O2 Co2 N1 96.28(16) . . ?
O8 Co2 N1 86.76(16) 1_655 . ?
N2 Co2 N1 76.98(18) . . ?
O2 Co2 O1W 86.31(14) . . ?
O8 Co2 O1W 89.96(14) 1_655 . ?
N2 Co2 O1W 171.72(15) . . ?
N1 Co2 O1W 100.92(16) . . ?
O2 Co2 O2W 90.64(14) . . ?
O8 Co2 O2W 86.54(14) 1_655 . ?
N2 Co2 O2W 100.06(16) . . ?
N1 Co2 O2W 172.23(16) . . ?
O1W Co2 O2W 83.01(14) . . ?
O9W Co3 O11W 172.8(2) . . ?
O9W Co3 O21 86.66(16) . 2_476 ?
O11W Co3 O21 93.71(15) . 2_476 ?
O9W Co3 O15 86.83(16) . . ?
O11W Co3 O15 94.53(15) . . ?
O21 Co3 O15 164.31(14) 2_476 . ?
O9W Co3 O10W 86.67(19) . . ?
O11W Co3 O10W 86.17(18) . . ?
O21 Co3 O10W 97.11(15) 2_476 . ?
O15 Co3 O10W 96.74(15) . . ?
O9W Co3 O12W 96.65(19) . . ?
O11W Co3 O12W 90.52(18) . . ?
O21 Co3 O12W 83.08(15) 2_476 . ?
O15 Co3 O12W 83.52(16) . . ?
O10W Co3 O12W 176.68(17) . . ?
O13 Co4 O20 175.80(16) . 1_655 ?
O13 Co4 N4 92.26(16) . . ?
O20 Co4 N4 91.31(16) 1_655 . ?
O13 Co4 N3 91.89(16) . . ?
O20 Co4 N3 91.09(16) 1_655 . ?
N4 Co4 N3 76.60(18) . . ?
O13 Co4 O8W 88.97(14) . . ?
O20 Co4 O8W 87.56(15) 1_655 . ?
N4 Co4 O8W 177.23(16) . . ?
N3 Co4 O8W 100.88(17) . . ?
O13 Co4 O7W 87.78(14) . . ?
O20 Co4 O7W 89.43(14) 1_655 . ?
N4 Co4 O7W 99.93(16) . . ?
N3 Co4 O7W 176.50(16) . . ?
O8W Co4 O7W 82.60(14) . . ?
C7 O2 Co2 128.4(3) . . ?
C9 O6 Co1 140.9(3) . 2_566 ?
C10 O8 Co2 129.9(3) . 1_455 ?
C12 O11 Co1 141.5(3) . . ?
C19 O13 Co4 131.0(3) . . ?
C20 O15 Co3 142.3(3) . . ?
C22 O20 Co4 130.8(3) . 1_455 ?
C23 O21 Co3 142.1(4) . 2_476 ?
C25 N1 C29 117.8(5) . . ?
C25 N1 Co2 125.6(4) . . ?
C29 N1 Co2 116.0(4) . . ?
C34 N2 C30 118.5(5) . . ?
C34 N2 Co2 125.1(4) . . ?
C30 N2 Co2 115.6(4) . . ?
C35 N3 C39 117.9(5) . . ?
C35 N3 Co4 125.5(4) . . ?
C39 N3 Co4 116.5(4) . . ?
C44 N4 C40 118.0(5) . . ?
C44 N4 Co4 124.6(4) . . ?
C40 N4 Co4 117.3(4) . . ?
C2 C1 C6 120.9(5) . . ?
C2 C1 C7 118.5(5) . . ?
C6 C1 C7 120.4(4) . . ?
C1 C2 C3 119.2(5) . . ?
C1 C2 C8 120.6(4) . . ?
C3 C2 C8 120.1(4) . . ?
C4 C3 C2 119.9(5) . . ?
C4 C3 C9 118.2(4) . . ?
C2 C3 C9 121.8(5) . . ?
C3 C4 C5 120.3(5) . . ?
C3 C4 C10 120.2(5) . . ?
C5 C4 C10 119.3(5) . . ?
C4 C5 C6 119.8(5) . . ?
C4 C5 C11 119.1(4) . . ?
C6 C5 C11 121.1(4) . . ?
C1 C6 C5 119.7(5) . . ?
C1 C6 C12 118.3(4) . . ?
C5 C6 C12 121.8(5) . . ?
O1 C7 O2 127.4(5) . . ?
O1 C7 C1 116.9(4) . . ?
O2 C7 C1 115.7(4) . . ?
O4 C8 O3 126.0(5) . . ?
O4 C8 C2 119.1(5) . . ?
O3 C8 C2 114.9(5) . . ?
O6 C9 O5 122.3(5) . . ?
O6 C9 C3 121.3(5) . . ?
O5 C9 C3 116.4(4) . . ?
O8 C10 O7 126.3(5) . . ?
O8 C10 C4 116.9(5) . . ?
O7 C10 C4 116.7(4) . . ?
O9 C11 O10 126.3(5) . . ?
O9 C11 C5 118.6(5) . . ?
O10 C11 C5 115.0(4) . . ?
O11 C12 O12 122.5(5) . . ?
O11 C12 C6 120.7(5) . . ?
O12 C12 C6 116.8(4) . . ?
C14 C13 C18 120.6(5) . . ?
C14 C13 C19 119.7(5) . . ?
C18 C13 C19 119.5(5) . . ?
C13 C14 C16 119.8(5) . . ?
C13 C14 C20 118.9(4) . . ?
C16 C14 C20 121.2(4) . . ?
C16 C15 C17 120.1(5) . . ?
C16 C15 C22 119.8(5) . . ?
C17 C15 C22 119.9(4) . . ?
C15 C16 C14 120.0(5) . . ?
C15 C16 C21 119.1(4) . . ?
C14 C16 C21 120.9(4) . . ?
C18 C17 C15 119.7(5) . . ?
C18 C17 C23 122.1(5) . . ?
C15 C17 C23 118.1(4) . . ?
C17 C18 C13 119.7(5) . . ?
C17 C18 C24 121.6(5) . . ?
C13 C18 C24 118.7(4) . . ?
O13 C19 O14 126.1(5) . . ?
O13 C19 C13 117.2(4) . . ?
O14 C19 C13 116.7(4) . . ?
O15 C20 O16 124.0(5) . . ?
O15 C20 C14 120.1(5) . . ?
O16 C20 C14 115.8(4) . . ?
O17 C21 O18 126.6(5) . . ?
O17 C21 C16 117.8(4) . . ?
O18 C21 C16 115.6(4) . . ?
O20 C22 O19 126.6(5) . . ?
O20 C22 C15 116.9(5) . . ?
O19 C22 C15 116.4(4) . . ?
O21 C23 O22 123.6(5) . . ?
O21 C23 C17 120.7(5) . . ?
O22 C23 C17 115.7(4) . . ?
O24 C24 O23 126.8(5) . . ?
O24 C24 C18 116.0(5) . . ?
O23 C24 C18 117.1(4) . . ?
N1 C25 C26 123.5(6) . . ?
C25 C26 C27 119.0(6) . . ?
C28 C27 C26 118.9(6) . . ?
C27 C28 C29 119.3(6) . . ?
N1 C29 C28 121.5(6) . . ?
N1 C29 C30 114.7(5) . . ?
C28 C29 C30 123.8(6) . . ?
N2 C30 C31 121.1(6) . . ?
N2 C30 C29 116.1(5) . . ?
C31 C30 C29 122.8(6) . . ?
C32 C31 C30 119.5(6) . . ?
C33 C32 C31 119.6(6) . . ?
C32 C33 C34 117.9(6) . . ?
N2 C34 C33 123.3(6) . . ?
N3 C35 C36 122.8(6) . . ?
C37 C36 C35 119.0(6) . . ?
C36 C37 C38 119.0(6) . . ?
C39 C38 C37 117.9(6) . . ?
N3 C39 C38 123.4(6) . . ?
N3 C39 C40 114.9(5) . . ?
C38 C39 C40 121.7(5) . . ?
N4 C40 C41 122.1(6) . . ?
N4 C40 C39 114.5(5) . . ?
C41 C40 C39 123.3(5) . . ?
C42 C41 C40 119.5(6) . . ?
C43 C42 C41 119.4(6) . . ?
C42 C43 C44 118.1(6) . . ?
N4 C44 C43 122.8(6) . . ?
_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        26.48
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.864
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.155
# start Validation Reply Form
_vrf_PLAT201_1                   
;
RESPONSE: The C atoms in mellitic acid are refined isotropically in order to
avoid non-positive definition.
;


data_2
_database_code_depnum_ccdc_archive 'CCDC 928745'
#TrackingRef 'web_deposit_cif_file_0_SlaviSevov_1363014864.combined.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            Co-bpy-mellitate
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H11.5 Co N O9.27'
_chemical_formula_weight         364.39
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           Orthorhombic
_symmetry_space_group_name_H-M   'C mca'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'
_cell_length_a                   32.197(4)
_cell_length_b                   15.2214(16)
_cell_length_c                   11.3816(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5578.0(11)
_cell_formula_units_Z            16
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4416
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      23.91
_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2970
_exptl_absorpt_coefficient_mu    1.281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_T_max  0.9225
_exptl_absorpt_process_details   'Blessing, R.H. (1995) Acta Cryst. A51, 33-38'
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      120(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31559
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         26.56
_reflns_number_total             2949
_reflns_number_gt                2354
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL-V5.1'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_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^)+(0.0433P)^2^+16.8121P] 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         2949
_refine_ls_number_parameters     231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0927
_refine_ls_wR_factor_gt          0.0849
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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 0.0000 0.36101(3) 0.20680(4) 0.01142(14) Uani 1 2 d S . .
Co2 Co 0.119049(16) 0.5000 0.5000 0.00941(14) Uani 1 2 d S . .
O1 O 0.06414(6) 0.34757(12) 0.22601(16) 0.0129(4) Uani 1 1 d . . .
O2 O 0.13148(6) 0.32215(12) 0.20133(17) 0.0127(4) Uani 1 1 d . . .
H2 H 0.1269 0.2834 0.2523 0.019 Uiso 1 1 calc R . .
O3 O 0.11860(6) 0.50672(12) 0.31845(16) 0.0146(4) Uani 1 1 d . . .
O4 O 0.06331(6) 0.58976(13) 0.27256(16) 0.0170(4) Uani 1 1 d . . .
O5 O 0.12962(6) 0.30062(12) -0.15541(17) 0.0143(4) Uani 1 1 d . . .
O6 O 0.07799(6) 0.26488(12) -0.03169(17) 0.0158(4) Uani 1 1 d . . .
O1W O 0.0000 0.4235(2) 0.3637(3) 0.0182(6) Uani 1 2 d S . .
O2W O 0.0000 0.22947(19) 0.2701(3) 0.0191(7) Uani 1 2 d S . .
O3W O 0.0000 0.3194(2) 0.0381(3) 0.0270(8) Uani 1 2 d S . .
O4W O 0.0000 0.4908(2) 0.1324(3) 0.0281(8) Uani 1 2 d S . .
O5W O 0.06967(6) 0.59340(13) 0.50443(18) 0.0117(4) Uani 1 1 d . . .
H5WA H 0.0755(11) 0.640(2) 0.526(3) 0.017 Uiso 1 1 d . . .
H5WB H 0.0640(11) 0.595(2) 0.441(3) 0.017 Uiso 1 1 d . . .
O6W O 0.2124(7) 0.4091(13) 0.8173(18) 0.125(10) Uiso 0.266(14) 1 d P . .
N1 N 0.16633(7) 0.59812(16) 0.5075(2) 0.0170(5) Uani 1 1 d . . .
C1 C 0.09754(8) 0.36216(17) 0.1766(2) 0.0095(5) Uani 1 1 d . . .
C2 C 0.09381(8) 0.54166(17) 0.2473(2) 0.0105(5) Uani 1 1 d . . .
C3 C 0.10282(8) 0.31755(17) -0.0776(2) 0.0107(5) Uani 1 1 d . . .
C4 C 0.10048(8) 0.43284(17) 0.0835(2) 0.0087(5) Uani 1 1 d . . .
C5 C 0.09992(8) 0.52030(17) 0.1191(2) 0.0104(5) Uani 1 1 d . . .
C6 C 0.10138(8) 0.41204(17) -0.0363(2) 0.0098(5) Uani 1 1 d . . .
C7 C 0.16944(11) 0.6588(2) 0.4268(4) 0.0466(12) Uani 1 1 d . . .
H7A H 0.1485 0.6616 0.3682 0.056 Uiso 1 1 calc R . .
C8 C 0.20142(11) 0.7193(3) 0.4216(4) 0.0536(13) Uani 1 1 d . . .
H8A H 0.2016 0.7622 0.3610 0.064 Uiso 1 1 calc R . .
C9 C 0.23255(9) 0.7182(2) 0.5018(3) 0.0227(7) Uani 1 1 d . . .
C10 C 0.22813(14) 0.6571(3) 0.5892(3) 0.0609(15) Uani 1 1 d . . .
H10A H 0.2481 0.6545 0.6507 0.073 Uiso 1 1 calc R . .
C11 C 0.19528(13) 0.5993(3) 0.5893(3) 0.0517(13) Uani 1 1 d . . .
H11A H 0.1934 0.5581 0.6517 0.062 Uiso 1 1 calc R . .
H1WA H -0.0199(14) 0.422(3) 0.405(4) 0.078 Uiso 1 1 d . . .
H2WA H -0.0198(15) 0.202(3) 0.261(4) 0.078 Uiso 1 1 d . . .
H3WA H 0.0204(16) 0.298(3) 0.008(4) 0.078 Uiso 1 1 d . . .
H4WA H -0.0172(15) 0.517(3) 0.159(5) 0.078 Uiso 1 1 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 0.0109(3) 0.0136(3) 0.0097(3) 0.0014(2) 0.000 0.000
Co2 0.0109(3) 0.0099(3) 0.0075(3) 0.00036(19) 0.000 0.000
O1 0.0106(9) 0.0144(10) 0.0137(10) 0.0025(8) 0.0002(8) -0.0003(8)
O2 0.0123(9) 0.0118(10) 0.0141(10) 0.0055(8) 0.0013(8) 0.0011(8)
O3 0.0195(10) 0.0163(10) 0.0079(9) 0.0007(8) -0.0014(8) 0.0063(8)
O4 0.0178(10) 0.0222(11) 0.0109(10) 0.0012(8) 0.0018(8) 0.0087(9)
O5 0.0148(10) 0.0131(10) 0.0149(10) -0.0053(8) 0.0035(8) -0.0007(8)
O6 0.0230(10) 0.0083(9) 0.0161(10) 0.0003(8) 0.0030(8) -0.0023(8)
O1W 0.0124(14) 0.0282(17) 0.0139(15) -0.0044(13) 0.000 0.000
O2W 0.0147(15) 0.0137(15) 0.0290(17) 0.0021(13) 0.000 0.000
O3W 0.0186(16) 0.047(2) 0.0148(15) -0.0106(15) 0.000 0.000
O4W 0.0152(16) 0.034(2) 0.035(2) 0.0183(16) 0.000 0.000
O5W 0.0167(10) 0.0094(9) 0.0088(9) -0.0019(8) -0.0005(8) -0.0013(8)
N1 0.0144(12) 0.0159(12) 0.0206(13) 0.0007(10) 0.0023(10) -0.0030(10)
C1 0.0130(13) 0.0065(12) 0.0090(12) -0.0023(10) -0.0008(10) -0.0003(10)
C2 0.0141(13) 0.0070(12) 0.0105(12) 0.0026(10) 0.0013(10) -0.0028(10)
C3 0.0151(14) 0.0093(13) 0.0076(12) 0.0002(10) -0.0037(10) 0.0015(10)
C4 0.0080(12) 0.0097(13) 0.0084(12) 0.0014(10) 0.0000(10) 0.0001(10)
C5 0.0102(12) 0.0108(13) 0.0101(13) 0.0003(10) -0.0011(10) 0.0017(10)
C6 0.0108(12) 0.0085(13) 0.0100(12) 0.0005(10) 0.0014(10) 0.0009(10)
C7 0.0279(19) 0.038(2) 0.074(3) 0.036(2) -0.0299(19) -0.0176(17)
C8 0.028(2) 0.046(2) 0.087(3) 0.049(2) -0.028(2) -0.0226(18)
C9 0.0179(15) 0.0201(16) 0.0301(17) -0.0009(14) 0.0013(13) -0.0070(13)
C10 0.063(3) 0.092(4) 0.027(2) 0.028(2) -0.027(2) -0.064(3)
C11 0.058(3) 0.079(3) 0.0189(17) 0.0235(19) -0.0181(17) -0.056(2)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3W 2.022(3) . ?
Co1 O1W 2.023(3) . ?
Co1 O1 2.0869(18) . ?
Co1 O1 2.0870(18) 12 ?
Co1 O2W 2.128(3) . ?
Co1 O4W 2.149(3) . ?
Co2 O3 2.0689(19) . ?
Co2 O3 2.0689(19) 4_566 ?
Co2 O5W 2.133(2) 4_566 ?
Co2 O5W 2.133(2) . ?
Co2 N1 2.134(2) 4_566 ?
Co2 N1 2.134(2) . ?
O1 C1 1.233(3) . ?
O2 C1 1.282(3) . ?
O3 C2 1.256(3) . ?
O4 C2 1.258(3) . ?
O5 C3 1.263(3) . ?
O6 C3 1.247(3) . ?
N1 C7 1.307(4) . ?
N1 C11 1.318(4) . ?
C1 C4 1.513(4) . ?
C2 C5 1.508(4) . ?
C3 C6 1.514(4) . ?
C4 C5 1.391(4) . ?
C4 C6 1.401(4) . ?
C5 C6 1.396(4) 4_565 ?
C6 C5 1.396(4) 4_565 ?
C7 C8 1.382(5) . ?
C8 C9 1.356(5) . ?
C9 C10 1.370(5) . ?
C9 C9 1.483(6) 13_566 ?
C10 C11 1.375(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
O3W Co1 O1W 170.20(14) . . ?
O3W Co1 O1 93.95(5) . . ?
O1W Co1 O1 87.34(5) . . ?
O3W Co1 O1 93.95(5) . 12 ?
O1W Co1 O1 87.34(5) . 12 ?
O1 Co1 O1 163.50(10) . 12 ?
O3W Co1 O2W 91.54(14) . . ?
O1W Co1 O2W 98.26(13) . . ?
O1 Co1 O2W 82.66(5) . . ?
O1 Co1 O2W 82.66(5) 12 . ?
O3W Co1 O4W 85.03(15) . . ?
O1W Co1 O4W 85.18(14) . . ?
O1 Co1 O4W 97.55(5) . . ?
O1 Co1 O4W 97.55(5) 12 . ?
O2W Co1 O4W 176.57(14) . . ?
O3 Co2 O3 179.20(11) . 4_566 ?
O3 Co2 O5W 90.24(8) . 4_566 ?
O3 Co2 O5W 89.16(8) 4_566 4_566 ?
O3 Co2 O5W 89.17(7) . . ?
O3 Co2 O5W 90.24(8) 4_566 . ?
O5W Co2 O5W 83.65(11) 4_566 . ?
O3 Co2 N1 89.98(8) . 4_566 ?
O3 Co2 N1 90.59(8) 4_566 4_566 ?
O5W Co2 N1 93.68(8) 4_566 4_566 ?
O5W Co2 N1 177.19(9) . 4_566 ?
O3 Co2 N1 90.59(8) . . ?
O3 Co2 N1 89.98(8) 4_566 . ?
O5W Co2 N1 177.19(9) 4_566 . ?
O5W Co2 N1 93.68(8) . . ?
N1 Co2 N1 89.00(13) 4_566 . ?
C1 O1 Co1 142.88(18) . . ?
C2 O3 Co2 132.05(18) . . ?
C7 N1 C11 115.6(3) . . ?
C7 N1 Co2 121.4(2) . . ?
C11 N1 Co2 122.8(2) . . ?
O1 C1 O2 123.9(2) . . ?
O1 C1 C4 120.1(2) . . ?
O2 C1 C4 116.0(2) . . ?
O3 C2 O4 126.5(3) . . ?
O3 C2 C5 116.7(2) . . ?
O4 C2 C5 116.7(2) . . ?
O6 C3 O5 126.9(2) . . ?
O6 C3 C6 117.5(2) . . ?
O5 C3 C6 115.6(2) . . ?
C5 C4 C6 120.0(2) . . ?
C5 C4 C1 118.4(2) . . ?
C6 C4 C1 121.5(2) . . ?
C4 C5 C6 120.6(2) . 4_565 ?
C4 C5 C2 119.3(2) . . ?
C6 C5 C2 119.9(2) 4_565 . ?
C5 C6 C4 119.3(2) 4_565 . ?
C5 C6 C3 119.5(2) 4_565 . ?
C4 C6 C3 121.2(2) . . ?
N1 C7 C8 123.9(3) . . ?
C9 C8 C7 120.9(3) . . ?
C8 C9 C10 114.9(3) . . ?
C8 C9 C9 122.2(4) . 13_566 ?
C10 C9 C9 122.8(4) . 13_566 ?
C9 C10 C11 121.0(3) . . ?
N1 C11 C10 123.5(3) . . ?
_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.56
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.087


data_twin5_2
_database_code_depnum_ccdc_archive 'CCDC 928746'
#TrackingRef 'web_deposit_cif_file_0_SlaviSevov_1363014864.combined.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            Co-tpt-mel
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H27 Co2 N6 O18.65'
_chemical_formula_weight         887.76
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 2(1)/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                   19.986(3)
_cell_length_b                   11.382(2)
_cell_length_c                   15.228(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.43(3)
_cell_angle_gamma                90.00
_cell_volume                     3460.9(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    17034
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      26.52
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1809
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_process_details   'Blessing, R.H. (1995) Acta Cryst. A51, 33-38'
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9907
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         28.40
_reflns_number_total             8574
_reflns_number_gt                6639
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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^)+(0.0000P)^2^+6.4587P] 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         8574
_refine_ls_number_parameters     543
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1177
_refine_ls_wR_factor_gt          0.1023
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_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 0.00026(5) 0.79216(4) 0.36167(3) 0.01279(11) Uani 1 1 d . . .
Co2 Co 0.19236(2) 0.50133(7) 0.51129(6) 0.01011(10) Uani 1 1 d . . .
O1 O 0.10200(19) 0.7283(3) 0.5967(3) 0.0177(9) Uani 1 1 d . . .
O2 O 0.1925(2) 0.6831(3) 0.5213(3) 0.0154(8) Uani 1 1 d . . .
O3 O 0.10446(19) 0.7724(3) 0.3539(3) 0.0159(9) Uani 1 1 d . . .
O4 O 0.21318(17) 0.7981(3) 0.3347(3) 0.0140(8) Uani 1 1 d . . .
H4 H 0.2083 0.7364 0.3048 0.021 Uiso 1 1 calc R . .
O5 O 0.1269(2) 1.0304(4) 0.2711(3) 0.0187(9) Uani 1 1 d . . .
O6 O 0.21156(19) 1.1537(3) 0.3108(3) 0.0170(9) Uani 1 1 d . . .
O7 O 0.1036(2) 1.2730(3) 0.4135(3) 0.0222(10) Uani 1 1 d . . .
O8 O 0.1931(2) 1.3202(3) 0.5002(3) 0.0149(9) Uani 1 1 d . . .
O9 O 0.10366(18) 1.2284(3) 0.6573(3) 0.0142(9) Uani 1 1 d . . .
O10 O 0.21315(17) 1.2067(3) 0.6866(3) 0.0133(8) Uani 1 1 d . . .
H10 H 0.2053 1.2504 0.7294 0.020 Uiso 1 1 calc R . .
O11 O 0.1256(2) 0.9696(4) 0.7423(3) 0.0182(9) Uani 1 1 d . . .
O12 O 0.20995(18) 0.8496(3) 0.7122(3) 0.0162(9) Uani 1 1 d . . .
O1W O -0.0004(2) 0.6364(2) 0.42510(19) 0.0215(6) Uani 1 1 d D . .
H1WA H -0.0340(19) 0.594(5) 0.432(4) 0.032 Uiso 1 1 d D . .
H1WB H 0.0343(18) 0.601(5) 0.412(4) 0.032 Uiso 1 1 d D . .
O2W O -0.0003(3) 0.7276(2) 0.23032(19) 0.0254(6) Uani 1 1 d D . .
H2WA H -0.035(2) 0.742(7) 0.199(5) 0.038 Uiso 1 1 d D . .
H2WB H 0.034(2) 0.742(7) 0.202(5) 0.038 Uiso 1 1 d D . .
O3W O 0.0008(3) 0.9610(2) 0.3195(2) 0.0319(7) Uani 1 1 d D . .
H3WA H -0.032(3) 0.986(6) 0.288(5) 0.048 Uiso 1 1 d D . .
H3WB H 0.034(3) 0.992(6) 0.295(6) 0.048 Uiso 1 1 d D . .
O4W O 0.0007(3) 0.8668(3) 0.4918(2) 0.0301(7) Uani 1 1 d D . .
H4WA H -0.022(3) 0.880(5) 0.536(2) 0.045 Uiso 1 1 d D . .
H4WB H 0.030(2) 0.825(5) 0.518(4) 0.045 Uiso 1 1 d D . .
O5W O 0.1125(2) 0.4960(3) 0.5994(3) 0.0125(8) Uani 1 1 d . . .
O6W O 0.1124(2) 0.5064(3) 0.4121(3) 0.0128(8) Uani 1 1 d D . .
H6WA H 0.122(3) 0.521(4) 0.3600(13) 0.019 Uiso 1 1 d D . .
H6WB H 0.108(3) 0.4334(12) 0.406(4) 0.019 Uiso 1 1 d D . .
N1 N 0.5067(2) 0.4798(3) 0.7159(4) 0.0215(10) Uani 1 1 d . . .
N2 N 0.5771(2) 0.5614(4) 0.8304(3) 0.0238(9) Uani 1 1 d . . .
N3 N 0.4585(2) 0.5729(4) 0.8399(3) 0.0229(10) Uani 1 1 d . . .
N4 N 0.2691(2) 0.4858(4) 0.6135(3) 0.0147(10) Uani 1 1 d . . .
N5 N 0.7318(2) 0.4834(4) 0.5833(3) 0.0144(10) Uani 1 1 d . . .
N6 N 0.5486(3) 0.7369(4) 1.1312(4) 0.0417(12) Uani 1 1 d . . .
C1 C 0.1617(2) 0.8826(4) 0.5295(4) 0.0096(11) Uani 1 1 d . . .
C2 C 0.1637(2) 0.9163(4) 0.4426(4) 0.0075(10) Uani 1 1 d U . .
C3 C 0.1658(3) 1.0373(5) 0.4214(4) 0.0101(11) Uani 1 1 d . . .
C4 C 0.1626(3) 1.1203(4) 0.4873(4) 0.0086(11) Uani 1 1 d . . .
C5 C 0.1627(3) 1.0857(5) 0.5758(4) 0.0105(11) Uani 1 1 d . . .
C6 C 0.1631(3) 0.9667(5) 0.5988(4) 0.0097(11) Uani 1 1 d . . .
C7 C 0.1516(2) 0.7525(5) 0.5523(4) 0.0104(11) Uani 1 1 d . . .
C8 C 0.1585(2) 0.8222(4) 0.3712(4) 0.0097(11) Uani 1 1 d . . .
C9 C 0.1678(3) 1.0760(5) 0.3267(4) 0.0117(11) Uani 1 1 d . . .
C10 C 0.1533(2) 1.2475(5) 0.4637(4) 0.0113(11) Uani 1 1 d . . .
C11 C 0.1574(2) 1.1798(4) 0.6450(4) 0.0103(11) Uani 1 1 d . . .
C12 C 0.1658(3) 0.9261(5) 0.6923(4) 0.0102(11) Uani 1 1 d . . .
C13 C 0.4541(3) 0.5161(4) 0.7621(3) 0.0201(10) Uani 1 1 d . . .
C14 C 0.5662(2) 0.5109(4) 0.7520(4) 0.0202(10) Uani 1 1 d . . .
C15 C 0.5217(3) 0.5870(4) 0.8729(3) 0.0206(10) Uani 1 1 d . . .
C16 C 0.2780(3) 0.5675(5) 0.6762(4) 0.0234(13) Uani 1 1 d . . .
H16A H 0.2429 0.6222 0.6842 0.028 Uiso 1 1 calc R . .
C17 C 0.3355(3) 0.5771(5) 0.7300(4) 0.0251(13) Uani 1 1 d . . .
H17A H 0.3391 0.6357 0.7744 0.030 Uiso 1 1 calc R . .
C18 C 0.3872(3) 0.4993(5) 0.7176(4) 0.0202(11) Uani 1 1 d . . .
C19 C 0.3772(3) 0.4102(5) 0.6564(4) 0.0265(14) Uani 1 1 d . . .
H19A H 0.4110 0.3530 0.6483 0.032 Uiso 1 1 calc R . .
C20 C 0.3181(3) 0.4056(5) 0.6078(4) 0.0225(13) Uani 1 1 d . . .
H20A H 0.3113 0.3421 0.5679 0.027 Uiso 1 1 calc R . .
C21 C 0.6802(3) 0.4067(5) 0.5741(5) 0.0266(15) Uani 1 1 d . . .
H21A H 0.6812 0.3485 0.5294 0.032 Uiso 1 1 calc R . .
C22 C 0.6256(3) 0.4106(5) 0.6282(5) 0.0280(14) Uani 1 1 d . . .
H22A H 0.5893 0.3576 0.6190 0.034 Uiso 1 1 calc R . .
C23 C 0.6250(3) 0.4933(4) 0.6963(4) 0.0199(11) Uani 1 1 d . . .
C24 C 0.6803(3) 0.5666(5) 0.7079(4) 0.0206(12) Uani 1 1 d . . .
H24A H 0.6829 0.6208 0.7553 0.025 Uiso 1 1 calc R . .
C25 C 0.7313(3) 0.5603(5) 0.6505(4) 0.0165(11) Uani 1 1 d . . .
H25A H 0.7681 0.6127 0.6585 0.020 Uiso 1 1 calc R . .
C26 C 0.6010(3) 0.6986(5) 1.0861(4) 0.0391(14) Uani 1 1 d . . .
H26A H 0.6446 0.7052 1.1131 0.047 Uiso 1 1 calc R . .
C27 C 0.5947(3) 0.6501(5) 1.0025(4) 0.0293(12) Uani 1 1 d . . .
H27A H 0.6330 0.6242 0.9730 0.035 Uiso 1 1 calc R . .
C28 C 0.5301(3) 0.6404(5) 0.9626(4) 0.0249(12) Uani 1 1 d . . .
C29 C 0.4752(3) 0.6750(5) 1.0087(4) 0.0294(13) Uani 1 1 d . . .
H29A H 0.4309 0.6665 0.9845 0.035 Uiso 1 1 calc R . .
C30 C 0.4878(3) 0.7234(5) 1.0927(5) 0.0372(14) Uani 1 1 d . . .
H30A H 0.4504 0.7482 1.1244 0.045 Uiso 1 1 calc R . .
O7W O 0.3294(5) 0.8448(8) 0.6018(7) 0.080(4) Uiso 0.646(16) 1 d P . .
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 0.0105(2) 0.00981(19) 0.0180(3) -0.00148(17) 0.0003(5) 0.0003(3)
Co2 0.0112(2) 0.00633(18) 0.0128(2) -0.00042(16) 0.0011(4) 0.0001(3)
O1 0.0159(19) 0.011(2) 0.026(3) 0.0018(18) 0.0081(19) -0.0012(15)
O2 0.019(2) 0.0073(16) 0.020(2) 0.0002(15) 0.0021(19) 0.0001(15)
O3 0.0133(18) 0.011(2) 0.023(3) -0.0036(17) 0.0026(19) -0.0033(15)
O4 0.0142(18) 0.0133(18) 0.015(2) -0.0056(15) 0.0005(16) -0.0042(14)
O5 0.026(2) 0.019(2) 0.011(2) -0.0033(17) -0.0013(19) -0.0048(17)
O6 0.021(2) 0.0166(19) 0.013(2) 0.0099(16) -0.0011(18) -0.0042(15)
O7 0.025(2) 0.011(2) 0.029(3) -0.0025(18) -0.013(2) 0.0029(17)
O8 0.021(2) 0.0045(16) 0.018(2) -0.0013(14) -0.0102(19) -0.0009(14)
O9 0.0112(18) 0.0119(19) 0.020(3) -0.0076(17) 0.0028(18) -0.0007(15)
O10 0.0130(18) 0.0125(19) 0.014(2) -0.0085(15) -0.0045(16) 0.0000(13)
O11 0.023(2) 0.021(2) 0.012(2) 0.0045(17) 0.0070(19) 0.0068(17)
O12 0.0166(19) 0.016(2) 0.016(2) 0.0034(16) 0.0010(17) 0.0035(15)
O1W 0.0113(12) 0.0169(12) 0.0366(17) 0.0060(11) 0.005(3) 0.000(2)
O2W 0.0157(12) 0.0396(16) 0.0209(16) -0.0055(12) 0.001(3) 0.005(3)
O3W 0.0187(14) 0.0178(13) 0.059(2) 0.0143(13) 0.004(3) 0.001(2)
O4W 0.0199(14) 0.0389(16) 0.0311(19) -0.0236(13) -0.002(3) 0.007(3)
O5W 0.0146(19) 0.009(2) 0.014(2) -0.0020(17) -0.0003(18) -0.0039(14)
O6W 0.0136(19) 0.009(2) 0.016(2) 0.0039(17) -0.0003(17) -0.0013(14)
N1 0.0096(18) 0.0275(19) 0.028(3) -0.003(2) 0.0032(16) -0.0020(15)
N2 0.0171(19) 0.030(2) 0.024(2) -0.0060(18) 0.0013(18) -0.0042(17)
N3 0.0163(19) 0.029(2) 0.023(3) -0.0035(18) -0.0026(19) 0.0006(17)
N4 0.011(2) 0.021(2) 0.013(2) -0.0002(19) 0.0000(19) -0.0006(17)
N5 0.013(2) 0.011(2) 0.020(3) -0.0003(19) 0.0013(19) 0.0001(16)
N6 0.057(3) 0.041(3) 0.027(3) -0.008(2) 0.002(3) -0.009(3)
C1 0.009(2) 0.006(2) 0.014(3) -0.003(2) 0.001(2) 0.0031(18)
C2 0.0078(16) 0.0053(16) 0.0092(18) -0.0031(14) -0.0019(15) 0.0010(14)
C3 0.007(2) 0.011(2) 0.012(3) 0.006(2) -0.003(2) -0.0017(18)
C4 0.012(2) 0.008(2) 0.007(3) 0.004(2) 0.001(2) 0.0028(18)
C5 0.012(2) 0.010(2) 0.009(3) 0.0013(18) -0.0028(19) 0.0022(17)
C6 0.013(2) 0.008(2) 0.008(3) -0.0057(19) -0.002(2) -0.0001(18)
C7 0.013(2) 0.008(2) 0.010(3) 0.001(2) -0.002(2) 0.002(2)
C8 0.013(3) 0.005(2) 0.010(3) -0.001(2) -0.002(2) 0.0036(19)
C9 0.011(2) 0.012(3) 0.013(3) 0.000(2) 0.000(2) 0.004(2)
C10 0.014(2) 0.007(2) 0.014(3) 0.001(2) 0.004(2) 0.003(2)
C11 0.016(3) 0.009(2) 0.005(3) 0.004(2) -0.003(2) 0.003(2)
C12 0.018(3) 0.005(2) 0.007(3) -0.001(2) -0.001(2) -0.003(2)
C13 0.019(2) 0.024(2) 0.017(3) -0.0015(19) 0.002(2) -0.0042(18)
C14 0.019(2) 0.022(2) 0.020(3) -0.002(2) 0.004(2) -0.0035(17)
C15 0.022(2) 0.020(2) 0.019(3) -0.0028(19) 0.002(2) -0.0062(18)
C16 0.021(3) 0.027(3) 0.021(3) -0.009(2) -0.001(2) 0.007(2)
C17 0.019(3) 0.030(3) 0.026(3) -0.013(2) -0.006(2) 0.002(2)
C18 0.015(2) 0.023(2) 0.023(3) -0.001(2) -0.001(2) 0.0005(18)
C19 0.019(3) 0.028(3) 0.033(4) -0.009(2) -0.006(3) 0.007(2)
C20 0.022(3) 0.017(3) 0.027(4) -0.008(3) -0.011(3) 0.006(2)
C21 0.026(3) 0.025(3) 0.030(4) -0.012(3) 0.007(3) -0.006(2)
C22 0.020(3) 0.024(3) 0.041(4) -0.007(3) 0.008(3) -0.009(2)
C23 0.016(2) 0.023(2) 0.021(3) -0.001(2) 0.004(2) 0.0029(18)
C24 0.019(2) 0.021(2) 0.022(3) -0.004(2) 0.002(2) -0.0009(18)
C25 0.011(2) 0.020(3) 0.019(3) -0.002(2) -0.001(2) -0.0053(19)
C26 0.043(3) 0.045(3) 0.028(3) -0.007(3) -0.009(3) -0.012(3)
C27 0.031(3) 0.036(3) 0.021(3) -0.009(2) 0.003(2) -0.010(2)
C28 0.024(3) 0.029(3) 0.021(3) 0.003(2) 0.001(2) -0.006(2)
C29 0.031(3) 0.036(3) 0.022(3) -0.008(2) 0.004(3) 0.005(2)
C30 0.050(4) 0.036(3) 0.026(4) -0.012(3) 0.003(3) -0.004(3)
_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 O1W 2.019(2) . ?
Co1 O3W 2.027(3) . ?
Co1 O9 2.098(4) 3_576 ?
Co1 O3 2.103(4) . ?
Co1 O2W 2.131(3) . ?
Co1 O4W 2.156(3) . ?
Co2 O8 2.068(4) 1_545 ?
Co2 O2 2.075(4) . ?
Co2 O5W 2.129(4) . ?
Co2 N5 2.142(5) 3_666 ?
Co2 N4 2.146(5) . ?
Co2 O6W 2.152(4) . ?
O1 C7 1.254(7) . ?
O2 C7 1.245(6) . ?
O3 C8 1.237(6) . ?
O4 C8 1.277(6) . ?
O5 C9 1.263(7) . ?
O6 C9 1.274(7) . ?
O7 C10 1.261(7) . ?
O8 C10 1.260(6) . ?
O8 Co2 2.068(4) 1_565 ?
O9 C11 1.230(6) . ?
O9 Co1 2.098(4) 3_576 ?
O10 C11 1.295(6) . ?
O11 C12 1.235(7) . ?
O12 C12 1.267(6) . ?
N1 C14 1.336(6) . ?
N1 C13 1.355(7) . ?
N2 C14 1.334(7) . ?
N2 C15 1.337(6) . ?
N3 C13 1.349(7) . ?
N3 C15 1.349(7) . ?
N4 C16 1.339(7) . ?
N4 C20 1.345(7) . ?
N5 C25 1.346(7) . ?
N5 C21 1.353(7) . ?
N5 Co2 2.142(5) 3_666 ?
N6 C30 1.336(8) . ?
N6 C26 1.348(8) . ?
C1 C2 1.380(8) . ?
C1 C6 1.424(7) . ?
C1 C7 1.536(7) . ?
C2 C3 1.416(7) . ?
C2 C8 1.527(7) . ?
C3 C4 1.382(8) . ?
C3 C9 1.510(8) . ?
C4 C5 1.404(8) . ?
C4 C10 1.501(7) . ?
C5 C6 1.400(7) . ?
C5 C11 1.510(8) . ?
C6 C12 1.496(8) . ?
C13 C18 1.488(7) . ?
C14 C23 1.490(7) . ?
C15 C28 1.499(7) . ?
C16 C17 1.387(8) . ?
C17 C18 1.380(7) . ?
C18 C19 1.385(8) . ?
C19 C20 1.367(8) . ?
C21 C22 1.396(8) . ?
C22 C23 1.402(8) . ?
C23 C24 1.391(7) . ?
C24 C25 1.372(8) . ?
C26 C27 1.389(8) . ?
C27 C28 1.409(7) . ?
C28 C29 1.383(8) . ?
C29 C30 1.406(9) . ?
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
O1W Co1 O3W 169.89(13) . . ?
O1W Co1 O9 86.64(18) . 3_576 ?
O3W Co1 O9 94.62(19) . 3_576 ?
O1W Co1 O3 87.67(18) . . ?
O3W Co1 O3 93.75(19) . . ?
O9 Co1 O3 163.17(9) 3_576 . ?
O1W Co1 O2W 98.41(11) . . ?
O3W Co1 O2W 91.70(13) . . ?
O9 Co1 O2W 82.3(2) 3_576 . ?
O3 Co1 O2W 82.9(2) . . ?
O1W Co1 O4W 84.61(12) . . ?
O3W Co1 O4W 85.28(14) . . ?
O9 Co1 O4W 97.82(19) 3_576 . ?
O3 Co1 O4W 97.40(19) . . ?
O2W Co1 O4W 176.97(12) . . ?
O8 Co2 O2 179.27(18) 1_545 . ?
O8 Co2 O5W 91.80(15) 1_545 . ?
O2 Co2 O5W 88.94(15) . . ?
O8 Co2 N5 91.04(17) 1_545 3_666 ?
O2 Co2 N5 88.23(16) . 3_666 ?
O5W Co2 N5 175.50(16) . 3_666 ?
O8 Co2 N4 88.29(16) 1_545 . ?
O2 Co2 N4 91.72(17) . . ?
O5W Co2 N4 94.13(16) . . ?
N5 Co2 N4 89.44(11) 3_666 . ?
O8 Co2 O6W 88.66(15) 1_545 . ?
O2 Co2 O6W 91.36(15) . . ?
O5W Co2 O6W 83.62(9) . . ?
N5 Co2 O6W 92.96(17) 3_666 . ?
N4 Co2 O6W 176.15(16) . . ?
C7 O2 Co2 131.4(4) . . ?
C8 O3 Co1 142.7(4) . . ?
C10 O8 Co2 133.2(3) . 1_565 ?
C11 O9 Co1 142.6(4) . 3_576 ?
C14 N1 C13 113.7(5) . . ?
C14 N2 C15 114.8(4) . . ?
C13 N3 C15 114.1(4) . . ?
C16 N4 C20 116.3(5) . . ?
C16 N4 Co2 121.9(4) . . ?
C20 N4 Co2 120.6(4) . . ?
C25 N5 C21 117.9(5) . . ?
C25 N5 Co2 119.1(3) . 3_666 ?
C21 N5 Co2 122.7(4) . 3_666 ?
C30 N6 C26 116.8(5) . . ?
C2 C1 C6 121.6(5) . . ?
C2 C1 C7 119.6(5) . . ?
C6 C1 C7 118.6(5) . . ?
C1 C2 C3 119.5(5) . . ?
C1 C2 C8 118.9(5) . . ?
C3 C2 C8 121.5(5) . . ?
C4 C3 C2 119.8(5) . . ?
C4 C3 C9 119.8(5) . . ?
C2 C3 C9 120.3(5) . . ?
C3 C4 C5 120.5(5) . . ?
C3 C4 C10 119.7(5) . . ?
C5 C4 C10 119.7(5) . . ?
C6 C5 C4 120.8(5) . . ?
C6 C5 C11 120.8(5) . . ?
C4 C5 C11 118.3(5) . . ?
C5 C6 C1 117.7(5) . . ?
C5 C6 C12 122.5(5) . . ?
C1 C6 C12 119.8(5) . . ?
O2 C7 O1 127.8(5) . . ?
O2 C7 C1 115.5(5) . . ?
O1 C7 C1 116.6(5) . . ?
O3 C8 O4 124.3(5) . . ?
O3 C8 C2 120.4(5) . . ?
O4 C8 C2 115.3(4) . . ?
O5 C9 O6 126.0(6) . . ?
O5 C9 C3 118.6(5) . . ?
O6 C9 C3 115.4(5) . . ?
O8 C10 O7 125.6(5) . . ?
O8 C10 C4 117.3(5) . . ?
O7 C10 C4 116.9(5) . . ?
O9 C11 O10 123.9(5) . . ?
O9 C11 C5 120.9(5) . . ?
O10 C11 C5 115.1(4) . . ?
O11 C12 O12 126.4(5) . . ?
O11 C12 C6 117.7(5) . . ?
O12 C12 C6 115.9(5) . . ?
N3 C13 N1 125.5(5) . . ?
N3 C13 C18 119.1(5) . . ?
N1 C13 C18 115.3(5) . . ?
N2 C14 N1 126.2(5) . . ?
N2 C14 C23 117.6(4) . . ?
N1 C14 C23 116.0(5) . . ?
N2 C15 N3 125.1(5) . . ?
N2 C15 C28 117.9(4) . . ?
N3 C15 C28 117.0(5) . . ?
N4 C16 C17 123.9(5) . . ?
C18 C17 C16 118.3(6) . . ?
C17 C18 C19 118.3(5) . . ?
C17 C18 C13 121.3(5) . . ?
C19 C18 C13 120.1(5) . . ?
C20 C19 C18 119.3(5) . . ?
N4 C20 C19 123.6(5) . . ?
N5 C21 C22 122.0(6) . . ?
C21 C22 C23 119.3(5) . . ?
C24 C23 C22 117.6(5) . . ?
C24 C23 C14 119.3(5) . . ?
C22 C23 C14 122.9(5) . . ?
C25 C24 C23 119.8(5) . . ?
N5 C25 C24 123.2(5) . . ?
N6 C26 C27 123.6(6) . . ?
C26 C27 C28 118.2(5) . . ?
C29 C28 C27 119.4(6) . . ?
C29 C28 C15 121.2(5) . . ?
C27 C28 C15 119.3(5) . . ?
C28 C29 C30 117.3(6) . . ?
N6 C30 C29 124.7(6) . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O8 Co2 O2 C7 163(14) 1_545 . . . ?
O5W Co2 O2 C7 -12.8(5) . . . . ?
N5 Co2 O2 C7 163.8(5) 3_666 . . . ?
N4 Co2 O2 C7 -106.9(5) . . . . ?
O6W Co2 O2 C7 70.8(5) . . . . ?
O1W Co1 O3 C8 -126.0(7) . . . . ?
O3W Co1 O3 C8 44.0(7) . . . . ?
O9 Co1 O3 C8 163.7(7) 3_576 . . . ?
O2W Co1 O3 C8 135.2(7) . . . . ?
O4W Co1 O3 C8 -41.8(7) . . . . ?
O8 Co2 N4 C16 -154.4(5) 1_545 . . . ?
O2 Co2 N4 C16 26.3(5) . . . . ?
O5W Co2 N4 C16 -62.8(4) . . . . ?
N5 Co2 N4 C16 114.5(4) 3_666 . . . ?
O6W Co2 N4 C16 -117(2) . . . . ?
O8 Co2 N4 C20 38.3(5) 1_545 . . . ?
O2 Co2 N4 C20 -140.9(5) . . . . ?
O5W Co2 N4 C20 130.0(5) . . . . ?
N5 Co2 N4 C20 -52.7(5) 3_666 . . . ?
O6W Co2 N4 C20 76(3) . . . . ?
C6 C1 C2 C3 -1.3(9) . . . . ?
C7 C1 C2 C3 173.3(4) . . . . ?
C6 C1 C2 C8 -176.9(5) . . . . ?
C7 C1 C2 C8 -2.3(7) . . . . ?
C1 C2 C3 C4 -3.1(8) . . . . ?
C8 C2 C3 C4 172.4(5) . . . . ?
C1 C2 C3 C9 -179.8(5) . . . . ?
C8 C2 C3 C9 -4.2(8) . . . . ?
C2 C3 C4 C5 5.1(9) . . . . ?
C9 C3 C4 C5 -178.2(5) . . . . ?
C2 C3 C4 C10 -169.8(4) . . . . ?
C9 C3 C4 C10 6.9(8) . . . . ?
C3 C4 C5 C6 -2.8(9) . . . . ?
C10 C4 C5 C6 172.1(4) . . . . ?
C3 C4 C5 C11 -178.5(5) . . . . ?
C10 C4 C5 C11 -3.5(8) . . . . ?
C4 C5 C6 C1 -1.5(9) . . . . ?
C11 C5 C6 C1 174.1(5) . . . . ?
C4 C5 C6 C12 177.6(5) . . . . ?
C11 C5 C6 C12 -6.8(8) . . . . ?
C2 C1 C6 C5 3.5(9) . . . . ?
C7 C1 C6 C5 -171.1(4) . . . . ?
C2 C1 C6 C12 -175.6(5) . . . . ?
C7 C1 C6 C12 9.7(8) . . . . ?
Co2 O2 C7 O1 9.8(9) . . . . ?
Co2 O2 C7 C1 -167.0(4) . . . . ?
C2 C1 C7 O2 55.2(7) . . . . ?
C6 C1 C7 O2 -130.0(6) . . . . ?
C2 C1 C7 O1 -121.9(6) . . . . ?
C6 C1 C7 O1 52.8(7) . . . . ?
Co1 O3 C8 O4 -159.0(5) . . . . ?
Co1 O3 C8 C2 23.3(10) . . . . ?
C1 C2 C8 O3 72.4(7) . . . . ?
C3 C2 C8 O3 -103.1(6) . . . . ?
C1 C2 C8 O4 -105.4(6) . . . . ?
C3 C2 C8 O4 79.0(6) . . . . ?
C4 C3 C9 O5 -129.3(6) . . . . ?
C2 C3 C9 O5 47.4(8) . . . . ?
C4 C3 C9 O6 50.6(7) . . . . ?
C2 C3 C9 O6 -132.7(5) . . . . ?
Co2 O8 C10 O7 9.1(9) 1_565 . . . ?
Co2 O8 C10 C4 -166.0(4) 1_565 . . . ?
C3 C4 C10 O8 -129.8(6) . . . . ?
C5 C4 C10 O8 55.2(7) . . . . ?
C3 C4 C10 O7 54.6(7) . . . . ?
C5 C4 C10 O7 -120.4(6) . . . . ?
Co1 O9 C11 O10 -161.1(4) 3_576 . . . ?
Co1 O9 C11 C5 21.4(9) 3_576 . . . ?
C6 C5 C11 O9 -100.2(6) . . . . ?
C4 C5 C11 O9 75.5(7) . . . . ?
C6 C5 C11 O10 82.1(6) . . . . ?
C4 C5 C11 O10 -102.2(6) . . . . ?
C5 C6 C12 O11 50.0(8) . . . . ?
C1 C6 C12 O11 -130.9(5) . . . . ?
C5 C6 C12 O12 -129.9(5) . . . . ?
C1 C6 C12 O12 49.2(7) . . . . ?
C15 N3 C13 N1 -3.3(7) . . . . ?
C15 N3 C13 C18 -177.6(5) . . . . ?
C14 N1 C13 N3 -3.4(7) . . . . ?
C14 N1 C13 C18 171.1(4) . . . . ?
C15 N2 C14 N1 -3.4(7) . . . . ?
C15 N2 C14 C23 172.7(4) . . . . ?
C13 N1 C14 N2 7.1(7) . . . . ?
C13 N1 C14 C23 -169.0(4) . . . . ?
C14 N2 C15 N3 -4.7(7) . . . . ?
C14 N2 C15 C28 178.1(4) . . . . ?
C13 N3 C15 N2 7.7(7) . . . . ?
C13 N3 C15 C28 -175.0(4) . . . . ?
C20 N4 C16 C17 4.1(9) . . . . ?
Co2 N4 C16 C17 -163.7(5) . . . . ?
N4 C16 C17 C18 1.2(10) . . . . ?
C16 C17 C18 C19 -4.7(9) . . . . ?
C16 C17 C18 C13 169.7(6) . . . . ?
N3 C13 C18 C17 28.0(8) . . . . ?
N1 C13 C18 C17 -146.9(6) . . . . ?
N3 C13 C18 C19 -157.7(5) . . . . ?
N1 C13 C18 C19 27.4(7) . . . . ?
C17 C18 C19 C20 3.0(9) . . . . ?
C13 C18 C19 C20 -171.5(6) . . . . ?
C16 N4 C20 C19 -5.9(9) . . . . ?
Co2 N4 C20 C19 162.0(5) . . . . ?
C18 C19 C20 N4 2.5(10) . . . . ?
C25 N5 C21 C22 4.1(9) . . . . ?
Co2 N5 C21 C22 -169.4(5) 3_666 . . . ?
N5 C21 C22 C23 -2.4(10) . . . . ?
C21 C22 C23 C24 -1.5(9) . . . . ?
C21 C22 C23 C14 174.3(6) . . . . ?
N2 C14 C23 C24 -25.5(7) . . . . ?
N1 C14 C23 C24 151.0(5) . . . . ?
N2 C14 C23 C22 158.8(5) . . . . ?
N1 C14 C23 C22 -24.7(7) . . . . ?
C22 C23 C24 C25 3.5(8) . . . . ?
C14 C23 C24 C25 -172.5(5) . . . . ?
C21 N5 C25 C24 -2.0(8) . . . . ?
Co2 N5 C25 C24 171.7(4) 3_666 . . . ?
C23 C24 C25 N5 -1.8(9) . . . . ?
C30 N6 C26 C27 1.8(9) . . . . ?
N6 C26 C27 C28 0.0(9) . . . . ?
C26 C27 C28 C29 -2.3(8) . . . . ?
C26 C27 C28 C15 -179.3(5) . . . . ?
N2 C15 C28 C29 176.5(5) . . . . ?
N3 C15 C28 C29 -1.0(7) . . . . ?
N2 C15 C28 C27 -6.6(7) . . . . ?
N3 C15 C28 C27 175.9(5) . . . . ?
C27 C28 C29 C30 2.6(8) . . . . ?
C15 C28 C29 C30 179.5(5) . . . . ?
C26 N6 C30 C29 -1.5(9) . . . . ?
C28 C29 C30 N6 -0.8(9) . . . . ?
_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        28.40
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         0.665
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.123