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


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#                 Cambridge Crystallographic Data Centre
#                                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_1
_database_code_depnum_ccdc_archive 'CCDC 808753'
#TrackingRef '- cif.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H40 Co4 N4 O22'
_chemical_formula_weight         1308.60
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'
Co Co 0.3494 0.9721 '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           Triclinic
_symmetry_space_group_name_H-M   P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   11.0483(6)
_cell_length_b                   20.7209(11)
_cell_length_c                   22.0818(14)
_cell_angle_alpha                115.715(6)
_cell_angle_beta                 99.403(5)
_cell_angle_gamma                90.774(4)
_cell_volume                     4473.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    10165
_cell_measurement_theta_min      2.9720
_cell_measurement_theta_max      29.2205
_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.972
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_type   None
_exptl_absorpt_correction_T_min  0.7772
_exptl_absorpt_correction_T_max  0.8723
_exptl_absorpt_process_details   ?
_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            43042
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_sigmaI/netI    0.1275
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         25.50
_reflns_number_total             16629
_reflns_number_gt                7900
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'CrystalStructure 3.7.0'
_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^)+(0.0713P)^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         16629
_refine_ls_number_parameters     813
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.1842
_refine_ls_wR_factor_gt          0.1639
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_restrained_S_all      3.580
_refine_ls_shift/su_max          0.003
_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 0.8317(2) 0.17147(11) 0.45629(11) 0.0314(7) Uani 1 1 d . . .
Co2 Co 0.7512(2) 0.33651(12) 0.57974(11) 0.0320(7) Uani 1 1 d . . .
Co3 Co 0.2678(2) 0.67131(11) 0.92495(11) 0.0315(7) Uani 1 1 d . . .
Co4 Co 0.1874(2) 0.83654(11) 1.04737(11) 0.0320(7) Uani 1 1 d . . .
N1 N 0.7932(13) 0.0875(7) 0.3528(7) 0.035(4) Uani 1 1 d . . .
N2 N 0.2247(13) -0.0772(7) 0.1497(7) 0.039(4) Uani 1 1 d . . .
O1 O 1.0080(11) -0.1531(6) 0.0492(6) 0.052(4) Uani 1 1 d . . .
O2 O 0.8974(11) -0.2443(7) -0.0400(7) 0.059(4) Uani 1 1 d . . .
O3 O 0.4269(10) -0.2559(6) -0.0362(6) 0.049(4) Uani 1 1 d . . .
O4 O 0.3701(11) -0.1642(7) 0.0502(7) 0.058(4) Uani 1 1 d . . .
O5 O 0.6504(11) 0.1700(7) 0.4563(7) 0.066(5) Uani 1 1 d . A .
O6 O 0.5944(11) 0.2631(6) 0.5417(6) 0.051(4) Uani 1 1 d . A .
O7 O 0.1220(11) 0.2544(7) 0.5428(7) 0.067(5) Uani 1 1 d . . .
O8 O 0.0114(11) 0.1654(7) 0.4522(6) 0.051(4) Uani 1 1 d . . .
O9 O 0.2676(12) 0.6626(7) 0.8310(6) 0.053(4) Uani 1 1 d . A .
O10 O 0.1720(14) 0.7521(7) 0.8198(7) 0.065(5) Uani 1 1 d . . .
O11 O 0.1734(13) 0.7557(6) 0.5859(6) 0.053(4) Uani 1 1 d . . .
O12 O 0.2524(15) 0.6629(7) 0.5112(7) 0.063(4) Uani 1 1 d . . .
O13 O 0.7546(13) 0.3455(7) 0.6742(6) 0.053(4) Uani 1 1 d . A .
O14 O 0.8396(15) 0.2526(7) 0.6823(7) 0.070(5) Uani 1 1 d . . .
O15 O 0.8103(13) 0.2361(6) 0.9090(6) 0.049(4) Uani 1 1 d . . .
O16 O 0.7310(14) 0.3286(7) 0.9844(7) 0.059(4) Uani 1 1 d . . .
O17 O 0.8381(16) 0.0907(7) 0.4936(8) 0.081(5) Uani 1 1 d . . .
H1W H 0.8931 0.0915 0.5258 0.121 Uiso 1 1 d R . .
H2W H 0.7740 0.0935 0.5109 0.121 Uiso 1 1 d R . .
O18 O 0.8828(10) 0.2535(6) 0.5635(5) 0.034(3) Uani 1 1 d D A .
H9W H 0.9663 0.2749 0.5724 0.041 Uiso 1 1 calc R . .
H10W H 0.8785 0.2318 0.5943 0.041 Uiso 1 1 calc R . .
O19 O 0.9069(15) 0.4167(7) 0.6219(8) 0.080(5) Uani 1 1 d . A .
H3W H 0.9359 0.4371 0.6006 0.119 Uiso 1 1 d R . .
H4W H 0.9715 0.4117 0.6456 0.119 Uiso 1 1 d R . .
O20 O 0.1112(14) 0.5922(7) 0.8843(8) 0.081(5) Uani 1 1 d . B .
H5W H 0.0552 0.5911 0.8524 0.122 Uiso 1 1 d R . .
H6W H 0.0696 0.5848 0.9102 0.122 Uiso 1 1 d R . .
O21 O 0.1371(10) 0.7540(5) 0.9407(5) 0.034(3) Uani 1 1 d . B .
H11W H 0.1415 0.7753 0.9097 0.040 Uiso 1 1 calc R . .
H12W H 0.0536 0.7326 0.9319 0.040 Uiso 1 1 calc R . .
O22 O 0.1860(16) 0.9144(7) 1.0072(8) 0.081(5) Uani 1 1 d . B .
H7W H 0.2422 0.9426 1.0069 0.121 Uiso 1 1 d R . .
H8W H 0.1280 0.9126 0.9759 0.121 Uiso 1 1 d R . .
C1 C 0.7160(19) 0.0329(12) 0.3341(11) 0.067(7) Uani 1 1 d . . .
H1A H 0.6752 0.0301 0.3666 0.081 Uiso 1 1 calc R . .
C2 C 0.689(2) -0.0234(11) 0.2669(11) 0.070(8) Uani 1 1 d . . .
H2A H 0.6308 -0.0613 0.2563 0.084 Uiso 1 1 calc R . .
C3 C 0.7465(16) -0.0226(9) 0.2187(10) 0.046(5) Uani 1 1 d . . .
C4 C 0.8283(19) 0.0393(11) 0.2375(11) 0.070(7) Uani 1 1 d . . .
H4A H 0.8675 0.0449 0.2056 0.084 Uiso 1 1 calc R . .
C5 C 0.848(2) 0.0927(11) 0.3071(11) 0.064(7) Uani 1 1 d . . .
H5A H 0.9032 0.1329 0.3203 0.077 Uiso 1 1 calc R . .
C6 C 0.7219(16) -0.0808(9) 0.1473(9) 0.043(5) Uani 1 1 d . . .
C7 C 0.6053(15) -0.1118(9) 0.1154(9) 0.043(5) Uani 1 1 d . . .
H7A H 0.5404 -0.0945 0.1382 0.051 Uiso 1 1 calc R . .
C8 C 0.5802(16) -0.1686(9) 0.0499(9) 0.040(5) Uani 1 1 d . . .
C9 C 0.6799(15) -0.1950(9) 0.0164(8) 0.036(5) Uani 1 1 d . . .
H9A H 0.6662 -0.2339 -0.0268 0.043 Uiso 1 1 calc R . .
C10 C 0.7977(15) -0.1629(9) 0.0482(9) 0.033(4) Uani 1 1 d . . .
C11 C 0.8187(16) -0.1059(9) 0.1130(9) 0.045(5) Uani 1 1 d . . .
H11A H 0.8983 -0.0842 0.1337 0.054 Uiso 1 1 calc R . .
C12 C 0.9090(15) -0.1898(9) 0.0156(9) 0.036(4) Uani 1 1 d . . .
C13 C 0.4486(16) -0.2001(9) 0.0175(9) 0.038(5) Uani 1 1 d . . .
C14 C 0.3117(19) -0.0773(12) 0.1969(11) 0.065(7) Uani 1 1 d . . .
H14A H 0.3566 -0.1172 0.1860 0.078 Uiso 1 1 calc R . .
C15 C 0.342(2) -0.0209(13) 0.2632(12) 0.100(11) Uani 1 1 d . . .
H15A H 0.4107 -0.0220 0.2933 0.120 Uiso 1 1 calc R . .
C16 C 0.2735(16) 0.0341(10) 0.2829(9) 0.044(5) Uani 1 1 d . . .
C17 C 0.184(2) 0.0368(11) 0.2337(12) 0.073(8) Uani 1 1 d . . .
H17A H 0.1362 0.0757 0.2441 0.087 Uiso 1 1 calc R . .
C18 C 0.164(2) -0.0194(12) 0.1675(10) 0.072(8) Uani 1 1 d . . .
H18A H 0.1047 -0.0158 0.1342 0.087 Uiso 1 1 calc RD . .
C19 C 0.2988(16) 0.0938(9) 0.3540(9) 0.042(5) Uani 1 1 d . . .
C20 C 0.4174(14) 0.1209(9) 0.3887(8) 0.037(5) Uani 1 1 d . . .
H20A H 0.4834 0.1010 0.3680 0.044 Uiso 1 1 calc R . .
C21 C 0.4396(15) 0.1773(9) 0.4539(9) 0.037(5) Uani 1 1 d . A .
C22 C 0.3410(14) 0.2052(9) 0.4858(8) 0.036(5) Uani 1 1 d . . .
H22A H 0.3556 0.2431 0.5296 0.043 Uiso 1 1 calc R . .
C23 C 0.2218(15) 0.1774(9) 0.4529(9) 0.037(5) Uani 1 1 d . . .
C24 C 0.2020(15) 0.1215(9) 0.3880(9) 0.049(6) Uani 1 1 d . . .
H24A H 0.1218 0.1016 0.3662 0.059 Uiso 1 1 calc R . .
C25 C 0.1105(16) 0.2019(10) 0.4868(9) 0.042(5) Uani 1 1 d . . .
C26 C 0.5710(16) 0.2062(10) 0.4872(9) 0.038(5) Uani 1 1 d . . .
N3 N 0.6300(14) 0.4219(8) 0.6030(7) 0.041(4) Uani 0.45(2) 1 d P A 1
C27 C 0.642(4) 0.473(2) 0.593(2) 0.042(12) Uani 0.45(2) 1 d P A 1
H27A H 0.7091 0.4766 0.5733 0.050 Uiso 0.45(2) 1 calc PR A 1
C28 C 0.568(5) 0.527(2) 0.606(2) 0.045(13) Uani 0.45(2) 1 d P A 1
H28A H 0.5871 0.5638 0.5947 0.054 Uiso 0.45(2) 1 calc PR A 1
C29 C 0.469(2) 0.5303(11) 0.6334(10) 0.051(6) Uani 0.45(2) 1 d P A 1
C30 C 0.444(4) 0.4654(19) 0.647(2) 0.038(11) Uani 0.45(2) 1 d P A 1
H30A H 0.3768 0.4612 0.6661 0.045 Uiso 0.45(2) 1 calc PR A 1
C31 C 0.528(3) 0.4122(18) 0.6296(18) 0.028(10) Uani 0.45(2) 1 d P A 1
H31A H 0.5160 0.3710 0.6357 0.033 Uiso 0.45(2) 1 calc PR A 1
N3' N 0.6300(14) 0.4219(8) 0.6030(7) 0.041(4) Uani 0.55(2) 1 d P A 2
C27' C 0.533(4) 0.424(2) 0.5570(17) 0.058(12) Uani 0.55(2) 1 d P A 2
H27B H 0.5191 0.3852 0.5135 0.070 Uiso 0.55(2) 1 calc PR A 2
C28' C 0.456(4) 0.476(2) 0.5691(17) 0.057(12) Uani 0.55(2) 1 d P A 2
H28B H 0.3948 0.4756 0.5342 0.069 Uiso 0.55(2) 1 calc PR A 2
C29' C 0.469(2) 0.5303(11) 0.6334(10) 0.051(6) Uani 0.55(2) 1 d P A 2
C30' C 0.580(4) 0.5386(17) 0.6806(18) 0.051(11) Uani 0.55(2) 1 d P A 2
H30B H 0.6008 0.5796 0.7221 0.061 Uiso 0.55(2) 1 calc PR A 2
C31' C 0.655(3) 0.4836(17) 0.6624(19) 0.047(10) Uani 0.55(2) 1 d P A 2
H31B H 0.7281 0.4888 0.6926 0.056 Uiso 0.55(2) 1 calc PR A 2
C32 C 0.383(2) 0.5871(11) 0.6489(9) 0.053(6) Uani 1 1 d . . .
C33 C 0.346(2) 0.6167(11) 0.7120(10) 0.065(7) Uani 1 1 d . A .
H33A H 0.3734 0.5987 0.7433 0.078 Uiso 1 1 calc R . .
C34 C 0.2708(19) 0.6718(10) 0.7295(9) 0.049(5) Uani 1 1 d . . .
C35 C 0.2322(18) 0.7001(9) 0.6850(9) 0.045(5) Uani 1 1 d . A .
H35A H 0.1839 0.7386 0.6973 0.054 Uiso 1 1 calc R . .
C36 C 0.2664(17) 0.6706(10) 0.6203(9) 0.042(5) Uani 1 1 d . . .
C37 C 0.3448(18) 0.6154(10) 0.6050(9) 0.051(6) Uani 1 1 d . A .
H37A H 0.3712 0.5976 0.5633 0.061 Uiso 1 1 calc R . .
C38 C 0.2264(17) 0.6999(10) 0.5680(10) 0.042(5) Uani 1 1 d . A .
C39 C 0.2313(18) 0.6995(10) 0.7990(10) 0.045(5) Uani 1 1 d . A .
N4 N 0.3863(14) 0.5856(8) 0.9017(8) 0.043(4) Uani 0.514(19) 1 d P B 1
C40 C 0.491(3) 0.5930(17) 0.8751(16) 0.029(8) Uani 0.514(19) 1 d P B 1
H40A H 0.5082 0.6343 0.8701 0.034 Uiso 0.514(19) 1 calc PR B 1
C41 C 0.565(4) 0.5392(17) 0.8572(17) 0.040(10) Uani 0.514(19) 1 d P B 1
H41A H 0.6325 0.5423 0.8377 0.049 Uiso 0.514(19) 1 calc PR B 1
C42 C 0.5401(19) 0.4739(10) 0.8685(9) 0.047(5) Uani 0.514(19) 1 d P B 1
C43 C 0.440(3) 0.4771(19) 0.8955(19) 0.041(10) Uani 0.514(19) 1 d P B 1
H43A H 0.4186 0.4395 0.9051 0.049 Uiso 0.514(19) 1 calc PR B 1
C44 C 0.367(4) 0.5334(19) 0.9100(19) 0.046(11) Uani 0.514(19) 1 d P B 1
H44A H 0.2976 0.5304 0.9277 0.055 Uiso 0.514(19) 1 calc PR B 1
N4' N 0.3863(14) 0.5856(8) 0.9017(8) 0.043(4) Uani 0.486(19) 1 d P B 2
C40' C 0.481(4) 0.5814(19) 0.9478(19) 0.046(12) Uani 0.486(19) 1 d P B 2
H40B H 0.4950 0.6185 0.9921 0.055 Uiso 0.486(19) 1 calc PR B 2
C41' C 0.557(4) 0.526(2) 0.934(2) 0.056(13) Uani 0.486(19) 1 d P B 2
H41B H 0.6176 0.5241 0.9678 0.068 Uiso 0.486(19) 1 calc PR B 2
C42' C 0.5401(19) 0.4739(10) 0.8685(9) 0.047(5) Uani 0.486(19) 1 d P B 2
C43' C 0.436(4) 0.467(2) 0.8224(19) 0.046(11) Uani 0.486(19) 1 d P B 2
H43B H 0.4167 0.4264 0.7805 0.055 Uiso 0.486(19) 1 calc PR B 2
C44' C 0.361(4) 0.5225(18) 0.840(2) 0.038(10) Uani 0.486(19) 1 d P B 2
H44B H 0.2889 0.5175 0.8096 0.046 Uiso 0.486(19) 1 calc PR B 2
C45 C 0.6217(18) 0.4127(10) 0.8504(10) 0.049(5) Uani 1 1 d . . .
C46 C 0.6668(19) 0.3880(10) 0.7892(9) 0.051(6) Uani 1 1 d . B .
H46A H 0.6490 0.4103 0.7606 0.061 Uiso 1 1 calc R . .
C47 C 0.7382(17) 0.3300(10) 0.7711(9) 0.042(5) Uani 1 1 d . . .
C48 C 0.7685(17) 0.2990(9) 0.8148(9) 0.043(5) Uani 1 1 d . B .
H48A H 0.8156 0.2600 0.8022 0.051 Uiso 1 1 calc R . .
C49 C 0.7298(18) 0.3248(9) 0.8777(10) 0.043(5) Uani 1 1 d . . .
C50 C 0.6557(19) 0.3809(10) 0.8938(9) 0.048(5) Uani 1 1 d . B .
H50A H 0.6278 0.3979 0.9350 0.058 Uiso 1 1 calc R . .
C51 C 0.7802(18) 0.3066(10) 0.7041(9) 0.043(5) Uani 1 1 d . A .
C52 C 0.7592(17) 0.2933(9) 0.9262(10) 0.041(5) Uani 1 1 d . B .
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 0.0181(13) 0.0395(14) 0.0253(14) 0.0025(10) 0.0081(10) 0.0081(10)
Co2 0.0298(14) 0.0409(14) 0.0191(13) 0.0053(10) 0.0100(10) 0.0130(11)
Co3 0.0288(14) 0.0383(14) 0.0196(14) 0.0037(10) 0.0093(10) 0.0108(11)
Co4 0.0187(13) 0.0387(14) 0.0256(14) 0.0006(10) 0.0088(10) 0.0069(10)
N1 0.021(8) 0.045(9) 0.029(9) 0.003(7) 0.016(7) 0.001(7)
N2 0.023(8) 0.037(8) 0.036(10) -0.005(7) 0.012(7) 0.019(7)
O1 0.019(7) 0.062(8) 0.042(8) -0.007(6) 0.010(6) 0.008(6)
O2 0.027(8) 0.062(9) 0.048(9) -0.014(7) 0.015(6) 0.004(6)
O3 0.020(7) 0.056(8) 0.039(8) -0.010(6) 0.010(6) -0.001(6)
O4 0.015(7) 0.070(9) 0.048(9) -0.013(7) 0.012(6) 0.007(6)
O5 0.011(7) 0.068(9) 0.069(10) -0.016(7) 0.010(6) 0.002(6)
O6 0.027(7) 0.054(8) 0.038(8) -0.011(6) 0.010(6) 0.003(6)
O7 0.031(8) 0.075(9) 0.043(9) -0.025(7) 0.016(6) 0.002(7)
O8 0.018(7) 0.066(8) 0.040(8) -0.007(6) 0.013(6) 0.010(6)
O9 0.065(10) 0.067(9) 0.026(8) 0.014(7) 0.021(7) 0.041(8)
O10 0.092(12) 0.077(10) 0.039(9) 0.026(7) 0.043(8) 0.063(9)
O11 0.081(11) 0.048(8) 0.034(8) 0.018(6) 0.024(7) 0.030(8)
O12 0.105(13) 0.063(9) 0.035(8) 0.025(7) 0.036(8) 0.053(9)
O13 0.068(10) 0.066(9) 0.026(7) 0.016(7) 0.019(7) 0.042(8)
O14 0.107(13) 0.078(10) 0.047(9) 0.034(8) 0.046(9) 0.064(10)
O15 0.067(10) 0.047(8) 0.035(8) 0.013(6) 0.027(7) 0.030(7)
O16 0.094(12) 0.060(9) 0.035(8) 0.021(7) 0.039(8) 0.042(8)
O17 0.100(14) 0.057(9) 0.086(12) 0.028(9) 0.030(10) 0.016(9)
O18 0.029(7) 0.047(7) 0.024(7) 0.011(5) 0.013(5) 0.012(5)
O19 0.077(12) 0.066(10) 0.093(13) 0.033(9) 0.011(10) 0.001(8)
O20 0.073(12) 0.057(9) 0.097(13) 0.018(9) 0.020(10) 0.002(8)
O21 0.022(6) 0.044(7) 0.031(7) 0.008(5) 0.014(5) 0.008(5)
O22 0.105(14) 0.064(9) 0.070(11) 0.028(8) 0.012(10) 0.003(9)
C1 0.040(14) 0.090(17) 0.049(14) 0.005(12) 0.023(11) -0.007(12)
C2 0.047(14) 0.076(15) 0.047(14) -0.015(12) 0.025(11) -0.010(11)
C3 0.020(10) 0.045(11) 0.046(12) -0.007(9) 0.012(9) 0.004(8)
C4 0.043(14) 0.092(17) 0.051(15) 0.008(13) 0.013(11) -0.007(12)
C5 0.051(15) 0.066(14) 0.048(15) -0.001(11) 0.016(12) -0.004(11)
C6 0.021(10) 0.048(11) 0.032(11) -0.009(9) 0.007(8) 0.005(8)
C7 0.021(10) 0.054(11) 0.036(11) -0.002(9) 0.023(8) 0.007(8)
C8 0.028(10) 0.042(10) 0.033(11) -0.004(8) 0.014(8) 0.010(8)
C9 0.025(10) 0.040(10) 0.025(10) -0.002(8) 0.009(8) 0.004(8)
C10 0.022(9) 0.040(10) 0.032(11) 0.006(8) 0.016(8) 0.015(8)
C11 0.015(9) 0.055(12) 0.038(12) -0.003(9) 0.004(8) -0.002(8)
C12 0.022(10) 0.044(11) 0.032(11) 0.008(9) 0.004(8) 0.011(8)
C13 0.029(10) 0.045(11) 0.026(10) 0.000(9) 0.011(8) 0.002(8)
C14 0.043(14) 0.085(16) 0.045(14) 0.006(12) 0.016(11) 0.020(12)
C15 0.039(14) 0.12(2) 0.065(18) -0.032(15) 0.004(12) 0.018(14)
C16 0.020(10) 0.056(12) 0.031(11) -0.004(9) 0.007(8) 0.013(9)
C17 0.044(14) 0.073(15) 0.064(17) -0.003(13) 0.007(12) 0.015(11)
C18 0.044(14) 0.096(18) 0.035(13) -0.004(12) -0.004(10) -0.003(13)
C19 0.021(10) 0.053(11) 0.034(11) 0.001(9) 0.013(8) 0.009(8)
C20 0.015(9) 0.050(11) 0.030(11) 0.001(8) 0.010(7) 0.013(8)
C21 0.016(9) 0.047(11) 0.033(11) 0.002(8) 0.006(8) 0.004(8)
C22 0.017(9) 0.049(11) 0.024(10) -0.002(8) 0.009(7) 0.006(8)
C23 0.023(10) 0.040(10) 0.032(11) -0.001(8) 0.010(8) 0.010(8)
C24 0.013(9) 0.056(12) 0.044(12) -0.010(9) 0.006(8) 0.008(8)
C25 0.023(10) 0.055(12) 0.030(11) -0.001(9) 0.015(8) 0.011(9)
C26 0.028(10) 0.055(12) 0.027(11) 0.012(9) 0.018(8) 0.010(9)
N3 0.043(10) 0.049(10) 0.021(9) 0.004(8) 0.008(7) 0.024(8)
C27 0.06(3) 0.03(2) 0.04(3) 0.02(2) 0.02(2) 0.03(2)
C28 0.08(4) 0.03(2) 0.04(3) 0.02(2) 0.05(3) 0.04(3)
C29 0.066(15) 0.061(13) 0.025(11) 0.014(10) 0.016(11) 0.039(12)
C30 0.04(3) 0.03(2) 0.04(3) 0.009(18) 0.03(2) 0.020(19)
C31 0.04(2) 0.03(2) 0.02(2) 0.016(16) 0.017(18) 0.016(18)
N3' 0.043(10) 0.049(10) 0.021(9) 0.004(8) 0.008(7) 0.024(8)
C27' 0.08(3) 0.08(3) 0.02(2) 0.013(19) 0.03(2) 0.04(3)
C28' 0.08(3) 0.08(3) 0.02(2) 0.020(19) 0.02(2) 0.04(3)
C29' 0.066(15) 0.061(13) 0.025(11) 0.014(10) 0.016(11) 0.039(12)
C30' 0.07(3) 0.036(19) 0.04(2) 0.008(16) 0.03(2) 0.026(19)
C31' 0.04(2) 0.05(2) 0.05(3) 0.023(19) 0.020(18) 0.023(18)
C32 0.076(15) 0.072(14) 0.020(11) 0.021(10) 0.026(10) 0.055(12)
C33 0.080(17) 0.084(15) 0.028(12) 0.017(11) 0.021(11) 0.053(14)
C34 0.056(14) 0.067(13) 0.027(11) 0.018(10) 0.019(10) 0.037(11)
C35 0.057(13) 0.046(11) 0.033(11) 0.010(9) 0.027(10) 0.032(10)
C36 0.050(12) 0.054(11) 0.022(10) 0.013(9) 0.015(9) 0.028(10)
C37 0.063(14) 0.064(13) 0.027(11) 0.012(10) 0.030(10) 0.041(11)
C38 0.038(12) 0.052(12) 0.034(12) 0.013(10) 0.017(9) 0.022(10)
C39 0.041(12) 0.054(12) 0.033(12) 0.011(10) 0.012(9) 0.020(10)
N4 0.045(10) 0.042(9) 0.030(10) 0.002(8) 0.011(8) 0.022(8)
C40 0.028(19) 0.040(19) 0.03(2) 0.018(15) 0.024(15) 0.013(15)
C41 0.07(3) 0.04(2) 0.03(2) 0.025(17) 0.023(19) 0.024(19)
C42 0.061(14) 0.058(13) 0.020(11) 0.011(10) 0.017(10) 0.032(11)
C43 0.04(2) 0.05(2) 0.05(3) 0.023(19) 0.03(2) 0.022(19)
C44 0.07(3) 0.03(2) 0.04(3) 0.013(19) 0.03(2) 0.03(2)
N4' 0.045(10) 0.042(9) 0.030(10) 0.002(8) 0.011(8) 0.022(8)
C40' 0.06(3) 0.04(2) 0.03(2) 0.010(18) 0.01(2) 0.04(2)
C41' 0.07(3) 0.07(3) 0.04(3) 0.03(2) 0.01(2) 0.03(3)
C42' 0.061(14) 0.058(13) 0.020(11) 0.011(10) 0.017(10) 0.032(11)
C43' 0.06(3) 0.05(2) 0.02(2) 0.009(18) 0.003(19) 0.02(2)
C44' 0.04(2) 0.04(2) 0.05(3) 0.027(19) 0.014(19) 0.019(18)
C45 0.052(13) 0.068(13) 0.030(11) 0.019(10) 0.025(10) 0.035(11)
C46 0.071(15) 0.061(13) 0.021(10) 0.016(9) 0.016(10) 0.043(11)
C47 0.048(12) 0.063(12) 0.018(10) 0.015(9) 0.016(9) 0.026(10)
C48 0.050(13) 0.048(11) 0.034(11) 0.018(9) 0.015(9) 0.024(10)
C49 0.048(12) 0.046(11) 0.035(12) 0.013(9) 0.021(9) 0.027(10)
C50 0.065(14) 0.055(12) 0.027(11) 0.014(10) 0.025(10) 0.026(11)
C51 0.054(13) 0.054(12) 0.022(10) 0.014(9) 0.014(9) 0.033(10)
C52 0.041(12) 0.041(11) 0.036(12) 0.010(9) 0.015(9) 0.017(9)
_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 2.003(12) . ?
Co1 O8 2.005(11) 1_655 ?
Co1 O11 2.086(13) 2_666 ?
Co1 N1 2.155(13) . ?
Co1 O17 2.160(15) . ?
Co1 O18 2.204(10) . ?
Co2 O13 2.007(13) . ?
Co2 O12 2.007(13) 2_666 ?
Co2 O6 2.089(12) . ?
Co2 O19 2.156(15) . ?
Co2 N3 2.166(14) . ?
Co2 O18 2.215(10) . ?
Co3 O16 2.000(13) 2_667 ?
Co3 O9 2.003(13) . ?
Co3 O3 2.101(12) 1_566 ?
Co3 N4 2.151(14) . ?
Co3 O20 2.151(15) . ?
Co3 O21 2.203(10) . ?
Co4 O1 2.002(12) 1_466 ?
Co4 O4 2.009(12) 1_566 ?
Co4 O15 2.109(13) 2_667 ?
Co4 O22 2.150(15) . ?
Co4 N2 2.154(13) 1_566 ?
Co4 O21 2.199(10) . ?
N1 C1 1.28(2) . ?
N1 C5 1.30(2) . ?
N2 C14 1.30(2) . ?
N2 C18 1.32(2) . ?
N2 Co4 2.154(13) 1_544 ?
O1 C12 1.244(19) . ?
O1 Co4 2.002(11) 1_644 ?
O2 C12 1.241(18) . ?
O3 C13 1.228(18) . ?
O3 Co3 2.101(11) 1_544 ?
O4 C13 1.258(19) . ?
O4 Co4 2.009(12) 1_544 ?
O5 C26 1.252(19) . ?
O6 C26 1.249(19) . ?
O7 C25 1.227(18) . ?
O8 C25 1.248(19) . ?
O8 Co1 2.005(11) 1_455 ?
O9 C39 1.28(2) . ?
O10 C39 1.23(2) . ?
O11 C38 1.238(19) . ?
O11 Co1 2.086(13) 2_666 ?
O12 C38 1.24(2) . ?
O12 Co2 2.007(13) 2_666 ?
O13 C51 1.25(2) . ?
O14 C51 1.254(19) . ?
O15 C52 1.250(19) . ?
O15 Co4 2.109(13) 2_667 ?
O16 C52 1.27(2) . ?
O16 Co3 2.000(13) 2_667 ?
O17 H1W 0.8499 . ?
O17 H2W 0.8500 . ?
O18 H9W 0.9700 . ?
O18 H10W 0.9700 . ?
O19 H3W 0.8500 . ?
O19 H4W 0.8501 . ?
O20 H5W 0.8500 . ?
O20 H6W 0.8501 . ?
O21 H11W 0.9700 . ?
O21 H12W 0.9700 . ?
O22 H7W 0.8501 . ?
O22 H8W 0.8501 . ?
C1 C2 1.41(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.33(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.42(3) . ?
C3 C6 1.49(2) . ?
C4 C5 1.43(3) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.36(2) . ?
C6 C11 1.39(2) . ?
C7 C8 1.39(2) . ?
C7 H7A 0.9300 . ?
C8 C9 1.41(2) . ?
C8 C13 1.51(2) . ?
C9 C10 1.38(2) . ?
C9 H9A 0.9300 . ?
C10 C11 1.38(2) . ?
C10 C12 1.52(2) . ?
C11 H11A 0.9300 . ?
C14 C15 1.40(3) . ?
C14 H14A 0.9300 . ?
C15 C16 1.33(3) . ?
C15 H15A 0.9300 . ?
C16 C17 1.37(3) . ?
C16 C19 1.50(2) . ?
C17 C18 1.40(3) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.38(2) . ?
C19 C24 1.39(2) . ?
C20 C21 1.38(2) . ?
C20 H20A 0.9300 . ?
C21 C22 1.39(2) . ?
C21 C26 1.50(2) . ?
C22 C23 1.38(2) . ?
C22 H22A 0.9300 . ?
C23 C24 1.38(2) . ?
C23 C25 1.52(2) . ?
C24 H24A 0.9300 . ?
N3 C27 1.19(4) . ?
N3 C31 1.40(4) . ?
C27 C28 1.35(5) . ?
C27 H27A 0.9300 . ?
C28 C29 1.32(5) . ?
C28 H28A 0.9300 . ?
C29 C32 1.48(2) . ?
C29 C30 1.53(4) . ?
C30 C31 1.42(5) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C27' C28' 1.36(5) . ?
C27' H27B 0.9300 . ?
C28' H28B 0.9300 . ?
C30' C31' 1.37(4) . ?
C30' H30B 0.9300 . ?
C31' H31B 0.9300 . ?
C32 C37 1.35(2) . ?
C32 C33 1.39(2) . ?
C33 C34 1.38(2) . ?
C33 H33A 0.9300 . ?
C34 C35 1.36(3) . ?
C34 C39 1.53(3) . ?
C35 C36 1.41(2) . ?
C35 H35A 0.9300 . ?
C36 C37 1.40(2) . ?
C36 C38 1.53(3) . ?
C37 H37A 0.9300 . ?
N4 C44 1.19(4) . ?
N4 C40 1.42(3) . ?
C40 C41 1.35(4) . ?
C40 H40A 0.9300 . ?
C41 C42 1.51(4) . ?
C41 H41A 0.9300 . ?
C42 C43 1.33(4) . ?
C42 C45 1.51(2) . ?
C43 C44 1.38(5) . ?
C43 H43A 0.9300 . ?
C44 H44A 0.9300 . ?
C40' C41' 1.40(5) . ?
C40' H40B 0.9300 . ?
C41' H41B 0.9300 . ?
C43' C44' 1.38(5) . ?
C43' H43B 0.9300 . ?
C44' H44B 0.9300 . ?
C45 C50 1.39(3) . ?
C45 C46 1.40(2) . ?
C46 C47 1.39(2) . ?
C46 H46A 0.9300 . ?
C47 C48 1.38(2) . ?
C47 C51 1.50(2) . ?
C48 C49 1.40(2) . ?
C48 H48A 0.9300 . ?
C49 C50 1.38(2) . ?
C49 C52 1.48(3) . ?
C50 H50A 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 O8 176.0(5) . 1_655 ?
O5 Co1 O11 92.9(6) . 2_666 ?
O8 Co1 O11 89.3(6) 1_655 2_666 ?
O5 Co1 N1 88.9(5) . . ?
O8 Co1 N1 87.8(5) 1_655 . ?
O11 Co1 N1 86.9(5) 2_666 . ?
O5 Co1 O17 88.1(7) . . ?
O8 Co1 O17 89.5(6) 1_655 . ?
O11 Co1 O17 176.3(5) 2_666 . ?
N1 Co1 O17 89.6(6) . . ?
O5 Co1 O18 94.3(5) . . ?
O8 Co1 O18 88.9(4) 1_655 . ?
O11 Co1 O18 95.5(4) 2_666 . ?
N1 Co1 O18 175.9(5) . . ?
O17 Co1 O18 88.0(5) . . ?
O13 Co2 O12 174.9(5) . 2_666 ?
O13 Co2 O6 90.8(6) . . ?
O12 Co2 O6 92.2(6) 2_666 . ?
O13 Co2 O19 88.1(6) . . ?
O12 Co2 O19 88.7(6) 2_666 . ?
O6 Co2 O19 176.9(5) . . ?
O13 Co2 N3 87.9(5) . . ?
O12 Co2 N3 88.0(6) 2_666 . ?
O6 Co2 N3 88.1(6) . . ?
O19 Co2 N3 89.0(6) . . ?
O13 Co2 O18 89.0(4) . . ?
O12 Co2 O18 95.0(5) 2_666 . ?
O6 Co2 O18 94.7(4) . . ?
O19 Co2 O18 88.2(5) . . ?
N3 Co2 O18 175.9(5) . . ?
O16 Co3 O9 175.4(5) 2_667 . ?
O16 Co3 O3 92.0(6) 2_667 1_566 ?
O9 Co3 O3 90.4(6) . 1_566 ?
O16 Co3 N4 88.6(6) 2_667 . ?
O9 Co3 N4 87.5(6) . . ?
O3 Co3 N4 88.0(6) 1_566 . ?
O16 Co3 O20 87.7(6) 2_667 . ?
O9 Co3 O20 89.7(6) . . ?
O3 Co3 O20 177.0(5) 1_566 . ?
N4 Co3 O20 88.9(6) . . ?
O16 Co3 O21 94.4(5) 2_667 . ?
O9 Co3 O21 89.3(5) . . ?
O3 Co3 O21 95.3(4) 1_566 . ?
N4 Co3 O21 175.4(5) . . ?
O20 Co3 O21 87.7(5) . . ?
O1 Co4 O4 174.9(5) 1_466 1_566 ?
O1 Co4 O15 91.7(6) 1_466 2_667 ?
O4 Co4 O15 91.3(6) 1_566 2_667 ?
O1 Co4 O22 88.0(6) 1_466 . ?
O4 Co4 O22 88.9(7) 1_566 . ?
O15 Co4 O22 177.5(5) 2_667 . ?
O1 Co4 N2 87.5(5) 1_466 1_566 ?
O4 Co4 N2 88.5(5) 1_566 1_566 ?
O15 Co4 N2 88.0(6) 2_667 1_566 ?
O22 Co4 N2 89.5(6) . 1_566 ?
O1 Co4 O21 88.9(4) 1_466 . ?
O4 Co4 O21 95.0(4) 1_566 . ?
O15 Co4 O21 95.5(4) 2_667 . ?
O22 Co4 O21 86.9(5) . . ?
N2 Co4 O21 175.0(5) 1_566 . ?
C1 N1 C5 118.3(17) . . ?
C1 N1 Co1 122.2(13) . . ?
C5 N1 Co1 119.4(13) . . ?
C14 N2 C18 115.7(16) . . ?
C14 N2 Co4 122.2(12) . 1_544 ?
C18 N2 Co4 122.0(13) . 1_544 ?
C12 O1 Co4 136.5(11) . 1_644 ?
C13 O3 Co3 127.5(11) . 1_544 ?
C13 O4 Co4 141.7(11) . 1_544 ?
C26 O5 Co1 142.4(12) . . ?
C26 O6 Co2 128.3(11) . . ?
C25 O8 Co1 137.0(11) . 1_455 ?
C39 O9 Co3 135.6(12) . . ?
C38 O11 Co1 126.7(12) . 2_666 ?
C38 O12 Co2 140.6(13) . 2_666 ?
C51 O13 Co2 136.1(12) . . ?
C52 O15 Co4 127.4(12) . 2_667 ?
C52 O16 Co3 143.3(13) . 2_667 ?
Co1 O17 H1W 124.2 . . ?
Co1 O17 H2W 105.7 . . ?
H1W O17 H2W 100.8 . . ?
Co1 O18 Co2 107.5(5) . . ?
Co1 O18 H9W 110.2 . . ?
Co2 O18 H9W 110.2 . . ?
Co1 O18 H10W 110.2 . . ?
Co2 O18 H10W 110.2 . . ?
H9W O18 H10W 108.5 . . ?
Co2 O19 H3W 125.0 . . ?
Co2 O19 H4W 120.8 . . ?
H3W O19 H4W 102.4 . . ?
Co3 O20 H5W 120.4 . . ?
Co3 O20 H6W 121.7 . . ?
H5W O20 H6W 102.1 . . ?
Co4 O21 Co3 107.8(5) . . ?
Co4 O21 H11W 110.1 . . ?
Co3 O21 H11W 110.1 . . ?
Co4 O21 H12W 110.1 . . ?
Co3 O21 H12W 110.1 . . ?
H11W O21 H12W 108.5 . . ?
Co4 O22 H7W 133.0 . . ?
Co4 O22 H8W 121.4 . . ?
H7W O22 H8W 103.1 . . ?
N1 C1 C2 124(2) . . ?
N1 C1 H1A 118.0 . . ?
C2 C1 H1A 118.0 . . ?
C3 C2 C1 120(2) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C2 C3 C4 116.6(18) . . ?
C2 C3 C6 122.5(18) . . ?
C4 C3 C6 120.8(19) . . ?
C3 C4 C5 118(2) . . ?
C3 C4 H4A 121.2 . . ?
C5 C4 H4A 121.2 . . ?
N1 C5 C4 123(2) . . ?
N1 C5 H5A 118.5 . . ?
C4 C5 H5A 118.5 . . ?
C7 C6 C11 119.0(15) . . ?
C7 C6 C3 120.9(15) . . ?
C11 C6 C3 120.1(15) . . ?
C6 C7 C8 122.2(15) . . ?
C6 C7 H7A 118.9 . . ?
C8 C7 H7A 118.9 . . ?
C7 C8 C9 118.2(15) . . ?
C7 C8 C13 119.4(14) . . ?
C9 C8 C13 122.4(14) . . ?
C10 C9 C8 119.6(14) . . ?
C10 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
C9 C10 C11 120.4(15) . . ?
C9 C10 C12 122.2(14) . . ?
C11 C10 C12 117.4(15) . . ?
C10 C11 C6 120.6(15) . . ?
C10 C11 H11A 119.7 . . ?
C6 C11 H11A 119.7 . . ?
O2 C12 O1 125.1(16) . . ?
O2 C12 C10 120.5(15) . . ?
O1 C12 C10 114.4(14) . . ?
O3 C13 O4 126.2(16) . . ?
O3 C13 C8 119.8(15) . . ?
O4 C13 C8 114.0(14) . . ?
N2 C14 C15 124(2) . . ?
N2 C14 H14A 118.0 . . ?
C15 C14 H14A 118.0 . . ?
C16 C15 C14 120(2) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C15 C16 C17 116.9(18) . . ?
C15 C16 C19 122.0(18) . . ?
C17 C16 C19 120.9(16) . . ?
C16 C17 C18 119(2) . . ?
C16 C17 H17A 120.4 . . ?
C18 C17 H17A 120.4 . . ?
N2 C18 C17 124(2) . . ?
N2 C18 H18A 118.2 . . ?
C17 C18 H18A 118.2 . . ?
C20 C19 C24 118.2(15) . . ?
C20 C19 C16 121.5(14) . . ?
C24 C19 C16 120.3(15) . . ?
C19 C20 C21 120.9(14) . . ?
C19 C20 H20A 119.5 . . ?
C21 C20 H20A 119.5 . . ?
C20 C21 C22 119.5(15) . . ?
C20 C21 C26 117.9(14) . . ?
C22 C21 C26 122.5(14) . . ?
C23 C22 C21 120.5(15) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
C24 C23 C22 118.9(15) . . ?
C24 C23 C25 117.9(15) . . ?
C22 C23 C25 123.1(14) . . ?
C23 C24 C19 121.8(16) . . ?
C23 C24 H24A 119.1 . . ?
C19 C24 H24A 119.1 . . ?
O7 C25 O8 125.4(15) . . ?
O7 C25 C23 120.4(16) . . ?
O8 C25 C23 114.2(14) . . ?
O6 C26 O5 124.8(17) . . ?
O6 C26 C21 119.9(15) . . ?
O5 C26 C21 115.3(15) . . ?
C27 N3 C31 120(3) . . ?
C27 N3 Co2 125(3) . . ?
C31 N3 Co2 115.2(17) . . ?
N3 C27 C28 127(4) . . ?
N3 C27 H27A 116.7 . . ?
C28 C27 H27A 116.7 . . ?
C29 C28 C27 124(4) . . ?
C29 C28 H28A 118.0 . . ?
C27 C28 H28A 118.0 . . ?
C28 C29 C32 127(3) . . ?
C28 C29 C30 114(2) . . ?
C32 C29 C30 120(2) . . ?
C31 C30 C29 117(3) . . ?
C31 C30 H30A 121.7 . . ?
C29 C30 H30A 121.7 . . ?
N3 C31 C30 120(3) . . ?
N3 C31 H31A 120.2 . . ?
C30 C31 H31A 120.2 . . ?
C28' C27' H27B 117.1 . . ?
C27' C28' H28B 120.9 . . ?
C31' C30' H30B 121.3 . . ?
C30' C31' H31B 117.9 . . ?
C37 C32 C33 117.7(17) . . ?
C37 C32 C29 121.9(16) . . ?
C33 C32 C29 120.3(17) . . ?
C34 C33 C32 122.0(19) . . ?
C34 C33 H33A 119.0 . . ?
C32 C33 H33A 119.0 . . ?
C35 C34 C33 120.0(18) . . ?
C35 C34 C39 121.5(17) . . ?
C33 C34 C39 118.5(18) . . ?
C34 C35 C36 119.3(17) . . ?
C34 C35 H35A 120.3 . . ?
C36 C35 H35A 120.3 . . ?
C37 C36 C35 118.7(17) . . ?
C37 C36 C38 119.3(15) . . ?
C35 C36 C38 121.9(16) . . ?
C32 C37 C36 122.2(16) . . ?
C32 C37 H37A 118.9 . . ?
C36 C37 H37A 118.9 . . ?
O11 C38 O12 127.8(19) . . ?
O11 C38 C36 118.7(16) . . ?
O12 C38 C36 113.5(16) . . ?
O10 C39 O9 125.9(18) . . ?
O10 C39 C34 121.6(19) . . ?
O9 C39 C34 112.5(16) . . ?
C44 N4 C40 120(3) . . ?
C44 N4 Co3 123(2) . . ?
C40 N4 Co3 116.7(17) . . ?
C41 C40 N4 119(3) . . ?
C41 C40 H40A 120.6 . . ?
N4 C40 H40A 120.6 . . ?
C40 C41 C42 120(3) . . ?
C40 C41 H41A 119.9 . . ?
C42 C41 H41A 119.9 . . ?
C43 C42 C41 112(2) . . ?
C43 C42 C45 125(2) . . ?
C41 C42 C45 122(2) . . ?
C42 C43 C44 123(3) . . ?
C42 C43 H43A 118.4 . . ?
C44 C43 H43A 118.4 . . ?
N4 C44 C43 125(4) . . ?
N4 C44 H44A 117.5 . . ?
C43 C44 H44A 117.5 . . ?
C41' C40' H40B 117.5 . . ?
C40' C41' H41B 121.5 . . ?
C44' C43' H43B 121.2 . . ?
C43' C44' H44B 118.0 . . ?
C50 C45 C46 118.6(17) . . ?
C50 C45 C42 121.7(16) . . ?
C46 C45 C42 119.7(17) . . ?
C47 C46 C45 119.9(18) . . ?
C47 C46 H46A 120.0 . . ?
C45 C46 H46A 120.0 . . ?
C48 C47 C46 119.9(16) . . ?
C48 C47 C51 124.1(17) . . ?
C46 C47 C51 116.0(17) . . ?
C47 C48 C49 121.3(17) . . ?
C47 C48 H48A 119.3 . . ?
C49 C48 H48A 119.3 . . ?
C50 C49 C48 118.0(18) . . ?
C50 C49 C52 118.5(16) . . ?
C48 C49 C52 123.5(16) . . ?
C49 C50 C45 122.2(17) . . ?
C49 C50 H50A 118.9 . . ?
C45 C50 H50A 118.9 . . ?
O13 C51 O14 124.2(17) . . ?
O13 C51 C47 115.5(16) . . ?
O14 C51 C47 120.2(17) . . ?
O15 C52 O16 124.6(18) . . ?
O15 C52 C49 120.0(16) . . ?
O16 C52 C49 115.3(16) . . ?
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
O5 Co1 N1 C1 -44.4(17) . . . . ?
O8 Co1 N1 C1 133.3(17) 1_655 . . . ?
O11 Co1 N1 C1 -137.4(17) 2_666 . . . ?
O17 Co1 N1 C1 43.7(17) . . . . ?
O18 Co1 N1 C1 97(7) . . . . ?
O5 Co1 N1 C5 134.4(17) . . . . ?
O8 Co1 N1 C5 -48.0(16) 1_655 . . . ?
O11 Co1 N1 C5 41.4(16) 2_666 . . . ?
O17 Co1 N1 C5 -137.5(17) . . . . ?
O18 Co1 N1 C5 -84(8) . . . . ?
O8 Co1 O5 C26 162(8) 1_655 . . . ?
O11 Co1 O5 C26 -76(2) 2_666 . . . ?
N1 Co1 O5 C26 -162(3) . . . . ?
O17 Co1 O5 C26 108(3) . . . . ?
O18 Co1 O5 C26 20(3) . . . . ?
O13 Co2 O6 C26 -137.8(16) . . . . ?
O12 Co2 O6 C26 46.4(17) 2_666 . . . ?
O19 Co2 O6 C26 153(11) . . . . ?
N3 Co2 O6 C26 134.3(17) . . . . ?
O18 Co2 O6 C26 -48.8(17) . . . . ?
O16 Co3 O9 C39 157(7) 2_667 . . . ?
O3 Co3 O9 C39 -81.4(19) 1_566 . . . ?
N4 Co3 O9 C39 -169(2) . . . . ?
O20 Co3 O9 C39 101.7(19) . . . . ?
O21 Co3 O9 C39 13.9(19) . . . . ?
O12 Co2 O13 C51 -163(6) 2_666 . . . ?
O6 Co2 O13 C51 72(2) . . . . ?
O19 Co2 O13 C51 -111(2) . . . . ?
N3 Co2 O13 C51 160(2) . . . . ?
O18 Co2 O13 C51 -23(2) . . . . ?
O5 Co1 O18 Co2 -42.1(6) . . . . ?
O8 Co1 O18 Co2 140.3(6) 1_655 . . . ?
O11 Co1 O18 Co2 51.2(6) 2_666 . . . ?
N1 Co1 O18 Co2 176(7) . . . . ?
O17 Co1 O18 Co2 -130.1(6) . . . . ?
O13 Co2 O18 Co1 142.9(6) . . . . ?
O12 Co2 O18 Co1 -40.4(6) 2_666 . . . ?
O6 Co2 O18 Co1 52.2(6) . . . . ?
O19 Co2 O18 Co1 -129.0(6) . . . . ?
N3 Co2 O18 Co1 -177(8) . . . . ?
O1 Co4 O21 Co3 -143.6(6) 1_466 . . . ?
O4 Co4 O21 Co3 39.8(6) 1_566 . . . ?
O15 Co4 O21 Co3 -52.0(6) 2_667 . . . ?
O22 Co4 O21 Co3 128.4(6) . . . . ?
N2 Co4 O21 Co3 173(6) 1_566 . . . ?
O16 Co3 O21 Co4 40.9(6) 2_667 . . . ?
O9 Co3 O21 Co4 -141.9(6) . . . . ?
O3 Co3 O21 Co4 -51.5(6) 1_566 . . . ?
N4 Co3 O21 Co4 172(7) . . . . ?
O20 Co3 O21 Co4 128.5(6) . . . . ?
C5 N1 C1 C2 2(3) . . . . ?
Co1 N1 C1 C2 -179.5(17) . . . . ?
N1 C1 C2 C3 1(4) . . . . ?
C1 C2 C3 C4 -4(3) . . . . ?
C1 C2 C3 C6 179.7(19) . . . . ?
C2 C3 C4 C5 4(3) . . . . ?
C6 C3 C4 C5 -179.5(18) . . . . ?
C1 N1 C5 C4 -1(3) . . . . ?
Co1 N1 C5 C4 179.7(16) . . . . ?
C3 C4 C5 N1 -1(3) . . . . ?
C2 C3 C6 C7 39(3) . . . . ?
C4 C3 C6 C7 -137(2) . . . . ?
C2 C3 C6 C11 -139(2) . . . . ?
C4 C3 C6 C11 45(3) . . . . ?
C11 C6 C7 C8 1(3) . . . . ?
C3 C6 C7 C8 -176.9(19) . . . . ?
C6 C7 C8 C9 1(3) . . . . ?
C6 C7 C8 C13 -180(2) . . . . ?
C7 C8 C9 C10 -2(3) . . . . ?
C13 C8 C9 C10 178.6(18) . . . . ?
C8 C9 C10 C11 1(3) . . . . ?
C8 C9 C10 C12 178.7(18) . . . . ?
C9 C10 C11 C6 1(3) . . . . ?
C12 C10 C11 C6 -176.9(18) . . . . ?
C7 C6 C11 C10 -2(3) . . . . ?
C3 C6 C11 C10 176.0(18) . . . . ?
Co4 O1 C12 O2 -12(3) 1_644 . . . ?
Co4 O1 C12 C10 167.7(13) 1_644 . . . ?
C9 C10 C12 O2 -3(3) . . . . ?
C11 C10 C12 O2 174.3(18) . . . . ?
C9 C10 C12 O1 176.8(18) . . . . ?
C11 C10 C12 O1 -6(3) . . . . ?
Co3 O3 C13 O4 -22(3) 1_544 . . . ?
Co3 O3 C13 C8 158.2(14) 1_544 . . . ?
Co4 O4 C13 O3 0(4) 1_544 . . . ?
Co4 O4 C13 C8 179.8(16) 1_544 . . . ?
C7 C8 C13 O3 -170.5(19) . . . . ?
C9 C8 C13 O3 9(3) . . . . ?
C7 C8 C13 O4 10(3) . . . . ?
C9 C8 C13 O4 -171.0(19) . . . . ?
C18 N2 C14 C15 0(3) . . . . ?
Co4 N2 C14 C15 177.3(19) 1_544 . . . ?
N2 C14 C15 C16 6(4) . . . . ?
C14 C15 C16 C17 -8(4) . . . . ?
C14 C15 C16 C19 177(2) . . . . ?
C15 C16 C17 C18 4(4) . . . . ?
C19 C16 C17 C18 179(2) . . . . ?
C14 N2 C18 C17 -4(3) . . . . ?
Co4 N2 C18 C17 178.5(18) 1_544 . . . ?
C16 C17 C18 N2 2(4) . . . . ?
C15 C16 C19 C20 39(3) . . . . ?
C17 C16 C19 C20 -136(2) . . . . ?
C15 C16 C19 C24 -138(2) . . . . ?
C17 C16 C19 C24 47(3) . . . . ?
C24 C19 C20 C21 -4(3) . . . . ?
C16 C19 C20 C21 178.4(18) . . . . ?
C19 C20 C21 C22 2(3) . . . . ?
C19 C20 C21 C26 -177.2(19) . . . . ?
C20 C21 C22 C23 0(3) . . . . ?
C26 C21 C22 C23 179.4(18) . . . . ?
C21 C22 C23 C24 0(3) . . . . ?
C21 C22 C23 C25 175.5(18) . . . . ?
C22 C23 C24 C19 -2(3) . . . . ?
C25 C23 C24 C19 -177.7(19) . . . . ?
C20 C19 C24 C23 4(3) . . . . ?
C16 C19 C24 C23 -178.6(19) . . . . ?
Co1 O8 C25 O7 8(4) 1_455 . . . ?
Co1 O8 C25 C23 -170.6(14) 1_455 . . . ?
C24 C23 C25 O7 -175(2) . . . . ?
C22 C23 C25 O7 9(3) . . . . ?
C24 C23 C25 O8 3(3) . . . . ?
C22 C23 C25 O8 -172.5(19) . . . . ?
Co2 O6 C26 O5 25(3) . . . . ?
Co2 O6 C26 C21 -154.2(14) . . . . ?
Co1 O5 C26 O6 -8(4) . . . . ?
Co1 O5 C26 C21 171.8(17) . . . . ?
C20 C21 C26 O6 170.2(18) . . . . ?
C22 C21 C26 O6 -9(3) . . . . ?
C20 C21 C26 O5 -9(3) . . . . ?
C22 C21 C26 O5 171.2(19) . . . . ?
O13 Co2 N3 C27 132(3) . . . . ?
O12 Co2 N3 C27 -45(3) 2_666 . . . ?
O6 Co2 N3 C27 -137(3) . . . . ?
O19 Co2 N3 C27 44(3) . . . . ?
O18 Co2 N3 C27 92(9) . . . . ?
O13 Co2 N3 C31 -50.5(19) . . . . ?
O12 Co2 N3 C31 132.6(19) 2_666 . . . ?
O6 Co2 N3 C31 40.4(19) . . . . ?
O19 Co2 N3 C31 -138.7(19) . . . . ?
O18 Co2 N3 C31 -91(8) . . . . ?
C31 N3 C27 C28 2(6) . . . . ?
Co2 N3 C27 C28 179(3) . . . . ?
N3 C27 C28 C29 1(8) . . . . ?
C27 C28 C29 C32 -180(3) . . . . ?
C27 C28 C29 C30 -2(6) . . . . ?
C28 C29 C30 C31 1(5) . . . . ?
C32 C29 C30 C31 178(3) . . . . ?
C27 N3 C31 C30 -3(5) . . . . ?
Co2 N3 C31 C30 179(3) . . . . ?
C29 C30 C31 N3 2(5) . . . . ?
C28 C29 C32 C37 42(4) . . . . ?
C30 C29 C32 C37 -136(3) . . . . ?
C28 C29 C32 C33 -134(3) . . . . ?
C30 C29 C32 C33 49(3) . . . . ?
C37 C32 C33 C34 1(4) . . . . ?
C29 C32 C33 C34 177(2) . . . . ?
C32 C33 C34 C35 -1(4) . . . . ?
C32 C33 C34 C39 178(2) . . . . ?
C33 C34 C35 C36 2(3) . . . . ?
C39 C34 C35 C36 -177.0(18) . . . . ?
C34 C35 C36 C37 -3(3) . . . . ?
C34 C35 C36 C38 -179.9(19) . . . . ?
C33 C32 C37 C36 -2(3) . . . . ?
C29 C32 C37 C36 -178(2) . . . . ?
C35 C36 C37 C32 3(3) . . . . ?
C38 C36 C37 C32 -180(2) . . . . ?
Co1 O11 C38 O12 -25(3) 2_666 . . . ?
Co1 O11 C38 C36 154.8(13) 2_666 . . . ?
Co2 O12 C38 O11 7(4) 2_666 . . . ?
Co2 O12 C38 C36 -173.7(15) 2_666 . . . ?
C37 C36 C38 O11 -168.9(18) . . . . ?
C35 C36 C38 O11 8(3) . . . . ?
C37 C36 C38 O12 11(3) . . . . ?
C35 C36 C38 O12 -172.3(18) . . . . ?
Co3 O9 C39 O10 -7(3) . . . . ?
Co3 O9 C39 C34 172.3(13) . . . . ?
C35 C34 C39 O10 -6(3) . . . . ?
C33 C34 C39 O10 174(2) . . . . ?
C35 C34 C39 O9 174.4(19) . . . . ?
C33 C34 C39 O9 -5(3) . . . . ?
O16 Co3 N4 C44 48(3) 2_667 . . . ?
O9 Co3 N4 C44 -130(3) . . . . ?
O3 Co3 N4 C44 140(3) 1_566 . . . ?
O20 Co3 N4 C44 -40(3) . . . . ?
O21 Co3 N4 C44 -83(8) . . . . ?
O16 Co3 N4 C40 -132.4(18) 2_667 . . . ?
O9 Co3 N4 C40 50.1(18) . . . . ?
O3 Co3 N4 C40 -40.4(18) 1_566 . . . ?
O20 Co3 N4 C40 139.8(18) . . . . ?
O21 Co3 N4 C40 97(7) . . . . ?
C44 N4 C40 C41 2(4) . . . . ?
Co3 N4 C40 C41 -177(2) . . . . ?
N4 C40 C41 C42 -3(5) . . . . ?
C40 C41 C42 C43 1(4) . . . . ?
C40 C41 C42 C45 -179(3) . . . . ?
C41 C42 C43 C44 1(5) . . . . ?
C45 C42 C43 C44 -179(3) . . . . ?
C40 N4 C44 C43 0(5) . . . . ?
Co3 N4 C44 C43 180(3) . . . . ?
C42 C43 C44 N4 -2(6) . . . . ?
C43 C42 C45 C50 -43(4) . . . . ?
C41 C42 C45 C50 137(2) . . . . ?
C43 C42 C45 C46 138(3) . . . . ?
C41 C42 C45 C46 -42(3) . . . . ?
C50 C45 C46 C47 4(3) . . . . ?
C42 C45 C46 C47 -177.7(19) . . . . ?
C45 C46 C47 C48 -3(3) . . . . ?
C45 C46 C47 C51 178.9(19) . . . . ?
C46 C47 C48 C49 -1(3) . . . . ?
C51 C47 C48 C49 177.8(18) . . . . ?
C47 C48 C49 C50 3(3) . . . . ?
C47 C48 C49 C52 179.7(18) . . . . ?
C48 C49 C50 C45 -1(3) . . . . ?
C52 C49 C50 C45 -178.7(19) . . . . ?
C46 C45 C50 C49 -2(3) . . . . ?
C42 C45 C50 C49 179.8(19) . . . . ?
Co2 O13 C51 O14 17(3) . . . . ?
Co2 O13 C51 C47 -165.0(13) . . . . ?
C48 C47 C51 O13 -173.0(19) . . . . ?
C46 C47 C51 O13 5(3) . . . . ?
C48 C47 C51 O14 5(3) . . . . ?
C46 C47 C51 O14 -176.4(19) . . . . ?
Co4 O15 C52 O16 22(3) 2_667 . . . ?
Co4 O15 C52 C49 -159.2(13) 2_667 . . . ?
Co3 O16 C52 O15 -2(4) 2_667 . . . ?
Co3 O16 C52 C49 178.8(16) 2_667 . . . ?
C50 C49 C52 O15 169.4(18) . . . . ?
C48 C49 C52 O15 -8(3) . . . . ?
C50 C49 C52 O16 -12(3) . . . . ?
C48 C49 C52 O16 171.3(18) . . . . ?
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.087
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.003 -0.041 -0.006 2339.3 -15.9
_platon_squeeze_details          
;
;


data_2
_database_code_depnum_ccdc_archive 'CCDC 808754'
#TrackingRef '2.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H20 N2 Ni2 O11'
_chemical_formula_weight         653.86
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/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                   16.7830(13)
_cell_length_b                   14.1889(10)
_cell_length_c                   18.6834(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.7430(10)
_cell_angle_gamma                90.00
_cell_volume                     4408.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3069
_cell_measurement_theta_min      2.7707
_cell_measurement_theta_max      27.1311
_exptl_crystal_description       Prism
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8415
_exptl_absorpt_correction_T_max  0.8776
_exptl_absorpt_process_details   ?
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      293(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  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11883
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4103
_reflns_number_gt                2608
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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^)+(0.0667P)^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         4103
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1110
_refine_ls_wR_factor_gt          0.1034
_refine_ls_goodness_of_fit_ref   0.816
_refine_ls_restrained_S_all      0.816
_refine_ls_shift/su_max          0.003
_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
Ni1 Ni 0.04002(2) 0.28037(3) 1.16827(2) 0.03409(15) Uani 1 1 d . . .
O1 O 0.04798(14) -0.18708(17) 0.83249(13) 0.0580(7) Uani 1 1 d . . .
O2 O 0.11683(13) -0.19994(16) 0.73950(12) 0.0493(6) Uani 1 1 d . . .
O3 O 0.37186(14) 0.12860(16) 0.84171(13) 0.0539(7) Uani 1 1 d . . .
O4 O 0.36098(14) 0.03301(18) 0.74711(14) 0.0634(8) Uani 1 1 d . . .
O5 O -0.03521(17) 0.3596(2) 1.09170(14) 0.0746(8) Uani 1 1 d . A .
H1W H -0.0372 0.4210 1.0886 0.090 Uiso 1 1 d R . .
H2W H -0.0852 0.3426 1.0790 0.090 Uiso 1 1 d R . .
O6 O 0.0000 0.36600(19) 1.2500 0.0375(7) Uani 1 2 d S . .
H3W H 0.0365 0.4002 1.2685 0.045 Uiso 1 1 d R . .
N1 N 0.08026(16) 0.20346(18) 1.08463(15) 0.0398(7) Uani 0.487(4) 1 d P A 1
C1 C 0.0822(4) 0.1070(5) 1.0816(4) 0.0425(19) Uani 0.487(4) 1 d P A 1
H1A H 0.0654 0.0738 1.1198 0.051 Uiso 0.487(4) 1 calc PR A 1
C2 C 0.1071(4) 0.0559(5) 1.0264(4) 0.050(2) Uani 0.487(4) 1 d P A 1
H2A H 0.1048 -0.0096 1.0265 0.060 Uiso 0.487(4) 1 calc PR A 1
C3 C 0.1351(2) 0.1024(2) 0.97194(18) 0.0470(9) Uani 0.487(4) 1 d P A 1
C4 C 0.1240(4) 0.1971(5) 0.9652(4) 0.049(2) Uani 0.487(4) 1 d P A 1
H4A H 0.1338 0.2289 0.9237 0.059 Uiso 0.487(4) 1 calc PR A 1
C5 C 0.0975(4) 0.2448(5) 1.0227(4) 0.046(2) Uani 0.487(4) 1 d P A 1
H5A H 0.0912 0.3097 1.0185 0.055 Uiso 0.487(4) 1 calc PR A 1
N1' N 0.08026(16) 0.20346(18) 1.08463(15) 0.0398(7) Uani 0.513(4) 1 d P A 2
C1' C 0.0353(4) 0.1754(5) 1.0330(4) 0.0425(18) Uani 0.513(4) 1 d P A 2
H1'A H -0.0192 0.1880 1.0319 0.051 Uiso 0.513(4) 1 calc PR A 2
C2' C 0.0591(4) 0.1254(5) 0.9747(4) 0.049(2) Uani 0.513(4) 1 d P A 2
H2'A H 0.0202 0.1079 0.9368 0.058 Uiso 0.513(4) 1 calc PR A 2
C3' C 0.1351(2) 0.1024(2) 0.97194(18) 0.0470(9) Uani 0.513(4) 1 d P A 2
C4' C 0.1910(4) 0.1358(5) 1.0358(3) 0.0460(19) Uani 0.513(4) 1 d P A 2
H4'A H 0.2459 0.1241 1.0386 0.055 Uiso 0.513(4) 1 calc PR A 2
C5' C 0.1612(4) 0.1845(4) 1.0911(3) 0.0375(16) Uani 0.513(4) 1 d P A 2
H5'A H 0.1955 0.2038 1.1317 0.045 Uiso 0.513(4) 1 calc PR A 2
C6 C 0.1645(2) 0.0493(2) 0.91231(19) 0.0499(10) Uani 1 1 d . . .
C7 C 0.1243(2) -0.0300(2) 0.88233(19) 0.0481(9) Uani 1 1 d . A .
H7A H 0.0787 -0.0509 0.9008 0.058 Uiso 1 1 calc R . .
C8 C 0.15035(18) -0.0784(2) 0.82603(17) 0.0396(8) Uani 1 1 d . . .
C9 C 0.21917(18) -0.0476(2) 0.79786(17) 0.0397(8) Uani 1 1 d . A .
H9A H 0.2367 -0.0793 0.7593 0.048 Uiso 1 1 calc R . .
C10 C 0.26072(19) 0.0298(2) 0.82761(18) 0.0444(9) Uani 1 1 d . . .
C11 C 0.2333(2) 0.0777(2) 0.8846(2) 0.0561(11) Uani 1 1 d . A .
H11A H 0.2617 0.1298 0.9045 0.067 Uiso 1 1 calc R . .
C12 C 0.10142(17) -0.1626(2) 0.79598(17) 0.0386(8) Uani 1 1 d . A .
C13 C 0.3375(2) 0.0659(2) 0.80257(19) 0.0445(9) Uani 1 1 d . A .
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
Ni1 0.0316(2) 0.0363(2) 0.0394(2) -0.00263(19) 0.02330(17) -0.00488(19)
O1 0.0544(15) 0.0684(17) 0.0601(16) -0.0234(13) 0.0410(13) -0.0338(13)
O2 0.0498(14) 0.0550(16) 0.0501(14) -0.0144(12) 0.0319(12) -0.0189(11)
O3 0.0543(15) 0.0488(15) 0.0688(17) -0.0211(13) 0.0457(13) -0.0242(12)
O4 0.0609(16) 0.0727(18) 0.0674(17) -0.0318(14) 0.0481(14) -0.0281(13)
O5 0.087(2) 0.081(2) 0.0580(17) 0.0067(15) 0.0169(15) 0.0160(16)
O6 0.0330(16) 0.0389(18) 0.0448(18) 0.000 0.0210(14) 0.000
N1 0.0400(17) 0.0408(18) 0.0443(17) -0.0067(13) 0.0264(14) -0.0096(12)
C1 0.046(4) 0.044(4) 0.043(4) -0.009(3) 0.024(3) -0.011(3)
C2 0.056(5) 0.038(4) 0.063(5) -0.015(4) 0.032(4) -0.023(4)
C3 0.051(2) 0.043(2) 0.056(2) -0.0134(17) 0.0394(19) -0.0151(17)
C4 0.056(5) 0.053(5) 0.045(4) -0.005(3) 0.029(4) -0.015(4)
C5 0.056(5) 0.039(4) 0.048(4) -0.009(3) 0.030(4) -0.007(3)
N1' 0.0400(17) 0.0408(18) 0.0443(17) -0.0067(13) 0.0264(14) -0.0096(12)
C1' 0.027(3) 0.062(5) 0.044(4) -0.003(3) 0.022(3) -0.005(3)
C2' 0.036(4) 0.069(5) 0.044(4) -0.025(4) 0.020(3) -0.020(3)
C3' 0.051(2) 0.043(2) 0.056(2) -0.0134(17) 0.0394(19) -0.0151(17)
C4' 0.037(4) 0.062(5) 0.044(4) -0.012(3) 0.025(3) -0.012(3)
C5' 0.031(3) 0.045(4) 0.040(4) -0.013(3) 0.019(3) -0.007(3)
C6 0.049(2) 0.048(2) 0.061(2) -0.0169(18) 0.0385(19) -0.0155(17)
C7 0.043(2) 0.054(2) 0.055(2) -0.0093(18) 0.0341(18) -0.0125(17)
C8 0.0352(18) 0.042(2) 0.047(2) -0.0037(15) 0.0263(16) -0.0077(15)
C9 0.0409(19) 0.0402(19) 0.0446(19) -0.0067(15) 0.0295(16) -0.0052(15)
C10 0.044(2) 0.039(2) 0.057(2) -0.0109(17) 0.0355(18) -0.0132(16)
C11 0.057(2) 0.045(2) 0.078(3) -0.0228(19) 0.050(2) -0.0213(18)
C12 0.0251(16) 0.049(2) 0.046(2) -0.0011(16) 0.0191(15) -0.0025(15)
C13 0.046(2) 0.040(2) 0.055(2) -0.0028(17) 0.0341(18) -0.0052(16)
_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
Ni1 O1 1.982(2) 5_557 ?
Ni1 O3 1.991(2) 7_557 ?
Ni1 O2 2.067(2) 6_556 ?
Ni1 N1 2.091(2) . ?
Ni1 O5 2.102(3) . ?
Ni1 O6 2.1297(16) . ?
O1 C12 1.247(3) . ?
O1 Ni1 1.982(2) 5_557 ?
O2 C12 1.239(3) . ?
O2 Ni1 2.067(2) 6 ?
O3 C13 1.243(4) . ?
O3 Ni1 1.991(2) 7_557 ?
O4 C13 1.248(4) . ?
O5 H1W 0.8739 . ?
O5 H2W 0.8753 . ?
O6 Ni1 2.1297(16) 2_557 ?
O6 H3W 0.8210 . ?
N1 C5 1.363(7) . ?
N1 C1 1.371(7) . ?
C1 C2 1.372(9) . ?
C1 H1A 0.9300 . ?
C2 C3 1.349(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.361(8) . ?
C3 C6 1.483(4) . ?
C4 C5 1.392(9) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C1' C2' 1.402(8) . ?
C1' H1'A 0.9300 . ?
C2' H2'A 0.9300 . ?
C4' C5' 1.390(8) . ?
C4' H4'A 0.9300 . ?
C5' H5'A 0.9300 . ?
C6 C11 1.388(4) . ?
C6 C7 1.391(4) . ?
C7 C8 1.376(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.402(4) . ?
C8 C12 1.514(4) . ?
C9 C10 1.377(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.393(4) . ?
C10 C13 1.518(4) . ?
C11 H11A 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
O1 Ni1 O3 174.14(9) 5_557 7_557 ?
O1 Ni1 O2 92.03(11) 5_557 6_556 ?
O3 Ni1 O2 90.68(10) 7_557 6_556 ?
O1 Ni1 N1 87.80(9) 5_557 . ?
O3 Ni1 N1 87.12(9) 7_557 . ?
O2 Ni1 N1 87.53(10) 6_556 . ?
O1 Ni1 O5 88.49(11) 5_557 . ?
O3 Ni1 O5 88.57(11) 7_557 . ?
O2 Ni1 O5 177.19(9) 6_556 . ?
N1 Ni1 O5 89.73(11) . . ?
O1 Ni1 O6 94.55(8) 5_557 . ?
O3 Ni1 O6 90.41(8) 7_557 . ?
O2 Ni1 O6 94.76(7) 6_556 . ?
N1 Ni1 O6 176.66(10) . . ?
O5 Ni1 O6 87.95(8) . . ?
C12 O1 Ni1 140.6(2) . 5_557 ?
C12 O2 Ni1 126.93(19) . 6 ?
C13 O3 Ni1 134.5(2) . 7_557 ?
Ni1 O5 H1W 126.3 . . ?
Ni1 O5 H2W 120.2 . . ?
H1W O5 H2W 103.3 . . ?
Ni1 O6 Ni1 110.43(12) . 2_557 ?
Ni1 O6 H3W 110.5 . . ?
Ni1 O6 H3W 109.0 2_557 . ?
C5 N1 C1 112.7(4) . . ?
C5 N1 Ni1 122.5(3) . . ?
C1 N1 Ni1 124.3(3) . . ?
N1 C1 C2 124.8(6) . . ?
N1 C1 H1A 117.6 . . ?
C2 C1 H1A 117.6 . . ?
C3 C2 C1 118.7(6) . . ?
C3 C2 H2A 120.6 . . ?
C1 C2 H2A 120.6 . . ?
C2 C3 C4 119.8(5) . . ?
C2 C3 C6 120.2(4) . . ?
C4 C3 C6 119.1(4) . . ?
C3 C4 C5 117.5(6) . . ?
C3 C4 H4A 121.3 . . ?
C5 C4 H4A 121.3 . . ?
N1 C5 C4 125.0(6) . . ?
N1 C5 H5A 117.5 . . ?
C4 C5 H5A 117.5 . . ?
C2' C1' H1'A 117.5 . . ?
C1' C2' H2'A 119.0 . . ?
C5' C4' H4'A 120.0 . . ?
C4' C5' H5'A 120.6 . . ?
C11 C6 C7 117.9(3) . . ?
C11 C6 C3 120.7(3) . . ?
C7 C6 C3 121.4(3) . . ?
C8 C7 C6 121.7(3) . . ?
C8 C7 H7A 119.2 . . ?
C6 C7 H7A 119.2 . . ?
C7 C8 C9 119.6(3) . . ?
C7 C8 C12 117.7(3) . . ?
C9 C8 C12 122.7(3) . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 C13 123.3(3) . . ?
C11 C10 C13 116.9(3) . . ?
C6 C11 C10 121.4(3) . . ?
C6 C11 H11A 119.3 . . ?
C10 C11 H11A 119.3 . . ?
O2 C12 O1 126.5(3) . . ?
O2 C12 C8 119.2(3) . . ?
O1 C12 C8 114.3(3) . . ?
O3 C13 O4 125.7(3) . . ?
O3 C13 C10 114.0(3) . . ?
O4 C13 C10 120.4(3) . . ?
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
O1 Ni1 O6 Ni1 40.50(8) 5_557 . . 2_557 ?
O3 Ni1 O6 Ni1 -142.63(8) 7_557 . . 2_557 ?
O2 Ni1 O6 Ni1 -51.92(6) 6_556 . . 2_557 ?
N1 Ni1 O6 Ni1 175.0(14) . . . 2_557 ?
O5 Ni1 O6 Ni1 128.82(8) . . . 2_557 ?
O1 Ni1 N1 C5 130.3(4) 5_557 . . . ?
O3 Ni1 N1 C5 -46.7(4) 7_557 . . . ?
O2 Ni1 N1 C5 -137.5(4) 6_556 . . . ?
O5 Ni1 N1 C5 41.8(4) . . . . ?
O6 Ni1 N1 C5 -4.3(16) . . . . ?
O1 Ni1 N1 C1 -40.9(4) 5_557 . . . ?
O3 Ni1 N1 C1 142.0(4) 7_557 . . . ?
O2 Ni1 N1 C1 51.2(4) 6_556 . . . ?
O5 Ni1 N1 C1 -129.4(4) . . . . ?
O6 Ni1 N1 C1 -175.6(12) . . . . ?
C5 N1 C1 C2 6.8(9) . . . . ?
Ni1 N1 C1 C2 178.8(5) . . . . ?
N1 C1 C2 C3 2.9(11) . . . . ?
C1 C2 C3 C4 -12.6(10) . . . . ?
C1 C2 C3 C6 178.4(5) . . . . ?
C2 C3 C4 C5 11.8(9) . . . . ?
C6 C3 C4 C5 -179.0(5) . . . . ?
C1 N1 C5 C4 -7.4(9) . . . . ?
Ni1 N1 C5 C4 -179.6(5) . . . . ?
C3 C4 C5 N1 -1.5(11) . . . . ?
C2 C3 C6 C11 -138.7(5) . . . . ?
C4 C3 C6 C11 52.2(6) . . . . ?
C2 C3 C6 C7 41.4(7) . . . . ?
C4 C3 C6 C7 -127.7(5) . . . . ?
C11 C6 C7 C8 -1.3(6) . . . . ?
C3 C6 C7 C8 178.6(4) . . . . ?
C6 C7 C8 C9 0.1(5) . . . . ?
C6 C7 C8 C12 -178.6(3) . . . . ?
C7 C8 C9 C10 1.1(5) . . . . ?
C12 C8 C9 C10 179.7(3) . . . . ?
C8 C9 C10 C11 -1.0(5) . . . . ?
C8 C9 C10 C13 177.6(3) . . . . ?
C7 C6 C11 C10 1.3(6) . . . . ?
C3 C6 C11 C10 -178.6(4) . . . . ?
C9 C10 C11 C6 -0.1(6) . . . . ?
C13 C10 C11 C6 -178.9(4) . . . . ?
Ni1 O2 C12 O1 23.1(5) 6 . . . ?
Ni1 O2 C12 C8 -156.8(2) 6 . . . ?
Ni1 O1 C12 O2 -2.3(6) 5_557 . . . ?
Ni1 O1 C12 C8 177.5(3) 5_557 . . . ?
C7 C8 C12 O2 170.5(3) . . . . ?
C9 C8 C12 O2 -8.2(5) . . . . ?
C7 C8 C12 O1 -9.4(5) . . . . ?
C9 C8 C12 O1 171.9(3) . . . . ?
Ni1 O3 C13 O4 12.9(6) 7_557 . . . ?
Ni1 O3 C13 C10 -167.0(2) 7_557 . . . ?
C9 C10 C13 O3 -171.2(3) . . . . ?
C11 C10 C13 O3 7.5(5) . . . . ?
C9 C10 C13 O4 8.9(6) . . . . ?
C11 C10 C13 O4 -172.4(4) . . . . ?
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.061
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.004 -0.355 0.252 2071.3 490.0
_platon_squeeze_details          
;
;


data_3
_database_code_depnum_ccdc_archive 'CCDC 808755'
#TrackingRef '3.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H20 Co0.94 N2 Ni1.06 O11'
_chemical_formula_weight         654.07
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/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                   16.846(12)
_cell_length_b                   14.179(10)
_cell_length_c                   18.754(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.701(10)
_cell_angle_gamma                90.00
_cell_volume                     4439(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1625
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      20.14
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1332
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8567
_exptl_absorpt_correction_T_max  0.9435
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            14672
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_sigmaI/netI    0.0991
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4136
_reflns_number_gt                2293
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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^)+(0.1281P)^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         4136
_refine_ls_number_parameters     176
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.0761
_refine_ls_wR_factor_ref         0.2232
_refine_ls_wR_factor_gt          0.2046
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.005
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
N1 N 0.43648(9) 0.70101(12) -0.07817(8) 0.0276(3) Uani 0.4854(19) 1 d PGU . 1
C9 C 0.36343(16) 0.6031(2) 0.02688(14) 0.0474(8) Uani 0.4854(19) 1 d PGU . 1
C10 C 0.37584(15) 0.70142(19) 0.03320(12) 0.0454(10) Uani 0.4854(19) 1 d PGU .
1
H10 H 0.3599 0.7339 0.0720 0.055 Uiso 0.4854(19) 1 calc PR . 1
C11 C 0.41235(12) 0.75036(14) -0.01932(10) 0.0475(10) Uani 0.4854(19) 1 d PGU .
1
H11 H 0.4205 0.8151 -0.0152 0.057 Uiso 0.4854(19) 1 calc PR . 1
C12 C 0.42410(12) 0.60273(13) -0.08449(11) 0.0493(10) Uani 0.4854(19) 1 d PGU .
1
H12 H 0.4400 0.5702 -0.1233 0.059 Uiso 0.4854(19) 1 calc PR . 1
C13 C 0.38757(16) 0.55379(17) -0.03197(14) 0.0507(10) Uani 0.4854(19) 1 d PGU .
1
H13 H 0.3794 0.4890 -0.0361 0.061 Uiso 0.4854(19) 1 calc PR . 1
C13' C 0.30800(14) 0.6254(2) -0.02979(15) 0.0507(10) Uani 0.5146(19) 1 d PG . 2
H13' H 0.2552 0.6063 -0.0300 0.061 Uiso 0.5146(19) 1 calc PR . 2
C9' C 0.36405(16) 0.6030(2) 0.02657(14) 0.0474(8) Uani 0.5146(19) 1 d PG . 2
C10' C 0.44117(14) 0.63083(18) 0.02683(11) 0.0454(10) Uani 0.5146(19) 1 d PG .
2
H10' H 0.4796 0.6154 0.0654 0.055 Uiso 0.5146(19) 1 calc PR . 2
C11' C 0.46225(10) 0.68119(14) -0.02926(9) 0.0475(10) Uani 0.5146(19) 1 d PG .
2
H11' H 0.5151 0.7003 -0.0291 0.057 Uiso 0.5146(19) 1 calc PR . 2
N1' N 0.40621(10) 0.70366(12) -0.08562(8) 0.0276(3) Uani 0.5146(19) 1 d PGU . 2
C12' C 0.32909(11) 0.67578(17) -0.08588(12) 0.0493(10) Uani 0.5146(19) 1 d PG .
2
H12' H 0.2907 0.6912 -0.1245 0.059 Uiso 0.5146(19) 1 calc PR . 2
Ni1 Ni 0.040174(19) 0.71858(3) 0.167994(19) 0.03575(10) Uani 0.53 1 d P . 1
Co1 Co 0.040174(19) 0.71858(3) 0.167994(19) 0.03575(10) Uani 0.47 1 d PU . 2
C1 C 0.35057(15) 0.4205(2) 0.17446(15) 0.0392(8) Uani 1 1 d . . .
C2 C 0.28115(16) 0.4509(2) 0.20202(16) 0.0446(8) Uani 1 1 d . . .
H2 H 0.2638 0.4194 0.2406 0.054 Uiso 1 1 calc R . .
C3 C 0.23881(17) 0.5280(2) 0.17147(16) 0.0484(9) Uani 1 1 d . . .
C4 C 0.26709(18) 0.5761(2) 0.11581(17) 0.0545(9) Uani 1 1 d . . .
H4 H 0.2391 0.6287 0.0966 0.065 Uiso 1 1 calc R . .
C5 C 0.33606(17) 0.5487(2) 0.08739(16) 0.0485(9) Uani 1 1 d . . .
C6 C 0.37574(16) 0.4697(2) 0.11698(16) 0.0468(8) Uani 1 1 d . . .
H6 H 0.4208 0.4485 0.0980 0.056 Uiso 1 1 calc R . .
C7 C 0.39798(16) 0.3372(2) 0.20394(15) 0.0426(8) Uani 1 1 d . . .
C8 C 0.16253(16) 0.5631(2) 0.19682(15) 0.0427(8) Uani 1 1 d U . .
O1 O 0.12882(11) 0.62831(15) 0.15898(11) 0.0562(6) Uani 1 1 d U . .
O2 O 0.13927(12) 0.53032(17) 0.25142(12) 0.0659(7) Uani 1 1 d U . .
O3 O 0.45149(12) 0.31074(16) 0.16773(12) 0.0617(7) Uani 1 1 d . . .
O4 O 0.38310(11) 0.29900(15) 0.26076(11) 0.0538(7) Uani 1 1 d . . .
O5 O -0.03633(15) 0.6383(2) 0.09055(13) 0.0844(10) Uani 1 1 d . . .
H2W H -0.0870 0.6417 0.0804 0.127 Uiso 1 1 d R . .
H1W H -0.0199 0.6058 0.0573 0.127 Uiso 1 1 d R . .
O6 O 0.0000 0.63045(18) 0.2500 0.0363(7) Uani 1 2 d S . .
H4W H -0.0435 0.5904 0.2288 0.054 Uiso 0.50 1 calc PR . 1
H3W H 0.0435 0.5904 0.2712 0.054 Uiso 0.50 1 calc PR . 1
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
N1 0.0265(4) 0.0285(4) 0.0282(4) 0.0002(3) 0.0053(3) 0.0009(3)
C9 0.0416(13) 0.0553(15) 0.0507(14) 0.0096(13) 0.0263(11) 0.0118(13)
C10 0.0423(17) 0.0544(19) 0.0455(16) 0.0046(16) 0.0274(14) 0.0130(16)
C11 0.0509(18) 0.0528(19) 0.0432(17) 0.0045(15) 0.0227(15) 0.0115(16)
C12 0.0485(19) 0.0484(18) 0.0531(18) 0.0010(17) 0.0147(16) 0.0083(17)
C13 0.0441(18) 0.0508(19) 0.0635(19) 0.0027(16) 0.0303(15) 0.0102(16)
C13' 0.0441(18) 0.0508(19) 0.0635(19) 0.0027(16) 0.0303(15) 0.0102(16)
C9' 0.0416(13) 0.0553(15) 0.0507(14) 0.0096(13) 0.0263(11) 0.0118(13)
C10' 0.0423(17) 0.0544(19) 0.0455(16) 0.0046(16) 0.0274(14) 0.0130(16)
C11' 0.0509(18) 0.0528(19) 0.0432(17) 0.0045(15) 0.0227(15) 0.0115(16)
N1' 0.0265(4) 0.0285(4) 0.0282(4) 0.0002(3) 0.0053(3) 0.0009(3)
C12' 0.0485(19) 0.0484(18) 0.0531(18) 0.0010(17) 0.0147(16) 0.0083(17)
Ni1 0.03388(16) 0.0363(2) 0.04340(17) 0.00191(18) 0.02832(13) 0.00469(17)
Co1 0.03388(16) 0.0363(2) 0.04340(17) 0.00191(18) 0.02832(13) 0.00469(17)
C1 0.0321(13) 0.0413(16) 0.0504(15) 0.0067(14) 0.0281(11) 0.0080(13)
C2 0.0455(14) 0.0444(17) 0.0514(16) 0.0058(14) 0.0338(12) 0.0084(14)
C3 0.0537(15) 0.0413(18) 0.0598(17) 0.0066(14) 0.0418(13) 0.0098(14)
C4 0.0633(17) 0.0388(17) 0.0709(18) 0.0197(15) 0.0437(14) 0.0166(15)
C5 0.0575(15) 0.0434(17) 0.0541(15) 0.0097(14) 0.0420(12) 0.0118(14)
C6 0.0405(13) 0.0520(19) 0.0568(16) 0.0026(15) 0.0388(11) 0.0101(14)
C7 0.0378(13) 0.0453(18) 0.0507(15) -0.0043(14) 0.0282(12) 0.0033(14)
C8 0.0451(13) 0.0369(16) 0.0541(15) 0.0068(13) 0.0358(11) 0.0118(13)
O1 0.0562(10) 0.0541(13) 0.0694(11) 0.0149(10) 0.0489(8) 0.0216(10)
O2 0.0628(11) 0.0735(15) 0.0733(12) 0.0266(11) 0.0527(9) 0.0256(11)
O3 0.0575(11) 0.0704(14) 0.0672(12) 0.0246(11) 0.0449(9) 0.0380(10)
O4 0.0506(11) 0.0638(14) 0.0546(11) 0.0152(10) 0.0343(9) 0.0195(10)
O5 0.0815(16) 0.118(2) 0.0586(14) -0.0105(16) 0.0270(12) -0.0236(16)
O6 0.0314(12) 0.0367(15) 0.0464(14) 0.000 0.0255(11) 0.000
_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
N1 C12 1.4116 . ?
N1 C11 1.4117 . ?
N1 Ni1 2.114(2) 7_565 ?
C9 C13 1.4118 . ?
C9 C10 1.4118 . ?
C9 C5 1.496(4) . ?
C10 C11 1.4116 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.4117 . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13' C12' 1.3574 . ?
C13' C9' 1.3575 . ?
C13' H13' 0.9300 . ?
C9' C10' 1.3574 . ?
C9' C5 1.503(4) . ?
C10' C11' 1.3574 . ?
C10' H10' 0.9300 . ?
C11' N1' 1.3575 . ?
C11' H11' 0.9300 . ?
N1' C12' 1.3574 . ?
N1' Co1 2.189(2) 7_565 ?
C12' H12' 0.9300 . ?
Ni1 O3 1.984(2) 3_455 ?
Ni1 O1 1.991(2) . ?
Ni1 O4 2.072(2) 4 ?
Ni1 N1 2.114(2) 7_565 ?
Ni1 O5 2.136(3) . ?
Ni1 O6 2.1595(18) . ?
C1 C6 1.397(4) . ?
C1 C2 1.408(4) . ?
C1 C7 1.490(4) . ?
C2 C3 1.387(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(4) . ?
C3 C8 1.513(4) . ?
C4 C5 1.397(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(4) . ?
C6 H6 0.9300 . ?
C7 O4 1.250(4) . ?
C7 O3 1.256(4) . ?
C8 O2 1.235(4) . ?
C8 O1 1.254(3) . ?
O3 Co1 1.984(2) 3_545 ?
O3 Ni1 1.984(2) 3_545 ?
O4 Co1 2.072(2) 4_545 ?
O4 Ni1 2.072(2) 4_545 ?
O5 H2W 0.8501 . ?
O5 H1W 0.8500 . ?
O6 Co1 2.1595(18) 2 ?
O6 Ni1 2.1595(18) 2 ?
O6 H4W 0.9700 . ?
O6 H3W 0.9700 . ?
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
C12 N1 C11 120.0 . . ?
C12 N1 Ni1 120.44(9) . 7_565 ?
C11 N1 Ni1 117.35(9) . 7_565 ?
C13 C9 C10 120.0 . . ?
C13 C9 C5 119.2(2) . . ?
C10 C9 C5 120.2(2) . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 N1 120.0 . . ?
C10 C11 H11 120.0 . . ?
N1 C11 H11 120.0 . . ?
N1 C12 C13 120.0 . . ?
N1 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C9 120.0 . . ?
C12 C13 H13 120.0 . . ?
C9 C13 H13 120.0 . . ?
C12' C13' C9' 120.0 . . ?
C12' C13' H13' 120.0 . . ?
C9' C13' H13' 120.0 . . ?
C10' C9' C13' 120.0 . . ?
C10' C9' C5 122.93(19) . . ?
C13' C9' C5 117.1(2) . . ?
C9' C10' C11' 120.0 . . ?
C9' C10' H10' 120.0 . . ?
C11' C10' H10' 120.0 . . ?
C10' C11' N1' 120.0 . . ?
C10' C11' H11' 120.0 . . ?
N1' C11' H11' 120.0 . . ?
C12' N1' C11' 120.0 . . ?
C12' N1' Co1 129.00(7) . 7_565 ?
C11' N1' Co1 110.99(9) . 7_565 ?
N1' C12' C13' 120.0 . . ?
N1' C12' H12' 120.0 . . ?
C13' C12' H12' 120.0 . . ?
O3 Ni1 O1 174.93(9) 3_455 . ?
O3 Ni1 O4 92.49(10) 3_455 4 ?
O1 Ni1 O4 89.91(10) . 4 ?
O3 Ni1 N1 82.14(8) 3_455 7_565 ?
O1 Ni1 N1 93.28(8) . 7_565 ?
O4 Ni1 N1 92.89(9) 4 7_565 ?
O3 Ni1 O5 87.92(11) 3_455 . ?
O1 Ni1 O5 89.48(11) . . ?
O4 Ni1 O5 177.34(9) 4 . ?
N1 Ni1 O5 84.56(10) 7_565 . ?
O3 Ni1 O6 94.31(9) 3_455 . ?
O1 Ni1 O6 89.93(8) . . ?
O4 Ni1 O6 95.00(8) 4 . ?
N1 Ni1 O6 171.49(5) 7_565 . ?
O5 Ni1 O6 87.59(9) . . ?
C6 C1 C2 118.9(3) . . ?
C6 C1 C7 118.6(2) . . ?
C2 C1 C7 122.5(3) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 C8 117.9(3) . . ?
C2 C3 C8 122.8(3) . . ?
C3 C4 C5 122.6(3) . . ?
C3 C4 H4 118.7 . . ?
C5 C4 H4 118.7 . . ?
C6 C5 C4 117.0(3) . . ?
C6 C5 C9 122.8(3) . . ?
C4 C5 C9 120.2(3) . . ?
C6 C5 C9' 122.4(3) . . ?
C4 C5 C9' 120.6(3) . . ?
C9 C5 C9' 0.4 . . ?
C5 C6 C1 122.3(3) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 H6 118.9 . . ?
O4 C7 O3 124.8(3) . . ?
O4 C7 C1 120.1(3) . . ?
O3 C7 C1 115.1(3) . . ?
O2 C8 O1 125.2(3) . . ?
O2 C8 C3 120.9(3) . . ?
O1 C8 C3 113.8(3) . . ?
C8 O1 Ni1 135.5(2) . . ?
C7 O3 Co1 142.2(2) . 3_545 ?
C7 O3 Ni1 142.2(2) . 3_545 ?
Co1 O3 Ni1 0.00(3) 3_545 3_545 ?
C7 O4 Co1 127.52(18) . 4_545 ?
C7 O4 Ni1 127.52(18) . 4_545 ?
Co1 O4 Ni1 0.00(2) 4_545 4_545 ?
Ni1 O5 H2W 128.2 . . ?
Ni1 O5 H1W 124.1 . . ?
H2W O5 H1W 106.4 . . ?
Co1 O6 Ni1 0.000(19) 2 2 ?
Co1 O6 Ni1 109.29(12) 2 . ?
Ni1 O6 Ni1 109.29(12) 2 . ?
Co1 O6 H4W 109.8 2 . ?
Ni1 O6 H4W 109.8 2 . ?
Ni1 O6 H4W 109.8 . . ?
Co1 O6 H3W 109.8 2 . ?
Ni1 O6 H3W 109.8 2 . ?
Ni1 O6 H3W 109.8 . . ?
H4W O6 H3W 108.3 . . ?
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
C13 C9 C10 C11 0.0 . . . . ?
C5 C9 C10 C11 171.0(2) . . . . ?
C9 C10 C11 N1 0.0 . . . . ?
C12 N1 C11 C10 0.0 . . . . ?
Ni1 N1 C11 C10 163.20(9) 7_565 . . . ?
C11 N1 C12 C13 0.0 . . . . ?
Ni1 N1 C12 C13 -162.67(9) 7_565 . . . ?
N1 C12 C13 C9 0.0 . . . . ?
C10 C9 C13 C12 0.0 . . . . ?
C5 C9 C13 C12 -171.1(2) . . . . ?
C12' C13' C9' C10' 0.0 . . . . ?
C12' C13' C9' C5 178.9(2) . . . . ?
C13' C9' C10' C11' 0.0 . . . . ?
C5 C9' C10' C11' -178.8(2) . . . . ?
C9' C10' C11' N1' 0.0 . . . . ?
C10' C11' N1' C12' 0.0 . . . . ?
C10' C11' N1' Co1 -178.50(8) . . . 7_565 ?
C11' N1' C12' C13' 0.0 . . . . ?
Co1 N1' C12' C13' 178.21(10) 7_565 . . . ?
C9' C13' C12' N1' 0.0 . . . . ?
C6 C1 C2 C3 0.6(4) . . . . ?
C7 C1 C2 C3 -178.9(3) . . . . ?
C1 C2 C3 C4 -2.2(4) . . . . ?
C1 C2 C3 C8 178.3(3) . . . . ?
C2 C3 C4 C5 1.7(5) . . . . ?
C8 C3 C4 C5 -178.8(3) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C3 C4 C5 C9 179.6(3) . . . . ?
C3 C4 C5 C9' 179.6(3) . . . . ?
C13 C9 C5 C6 44.2(3) . . . . ?
C10 C9 C5 C6 -126.8(3) . . . . ?
C13 C9 C5 C4 -134.9(2) . . . . ?
C10 C9 C5 C4 54.1(3) . . . . ?
C13 C9 C5 C9' 43.90(15) . . . . ?
C10 C9 C5 C9' -127.1(3) . . . . ?
C10' C9' C5 C6 -48.7(4) . . . . ?
C13' C9' C5 C6 132.5(2) . . . . ?
C10' C9' C5 C4 132.2(2) . . . . ?
C13' C9' C5 C4 -46.6(3) . . . . ?
C10' C9' C5 C9 131.01(16) . . . . ?
C13' C9' C5 C9 -47.8(3) . . . . ?
C4 C5 C6 C1 -2.2(4) . . . . ?
C9 C5 C6 C1 178.6(3) . . . . ?
C9' C5 C6 C1 178.6(3) . . . . ?
C2 C1 C6 C5 1.7(4) . . . . ?
C7 C1 C6 C5 -178.8(3) . . . . ?
C6 C1 C7 O4 171.0(3) . . . . ?
C2 C1 C7 O4 -9.5(4) . . . . ?
C6 C1 C7 O3 -9.0(4) . . . . ?
C2 C1 C7 O3 170.5(3) . . . . ?
C4 C3 C8 O2 -171.5(3) . . . . ?
C2 C3 C8 O2 7.9(4) . . . . ?
C4 C3 C8 O1 6.4(4) . . . . ?
C2 C3 C8 O1 -174.2(3) . . . . ?
O2 C8 O1 Ni1 9.2(5) . . . . ?
C3 C8 O1 Ni1 -168.62(19) . . . . ?
O3 Ni1 O1 C8 -164.4(9) 3_455 . . . ?
O4 Ni1 O1 C8 77.3(3) 4 . . . ?
N1 Ni1 O1 C8 170.2(3) 7_565 . . . ?
O5 Ni1 O1 C8 -105.3(3) . . . . ?
O6 Ni1 O1 C8 -17.7(3) . . . . ?
O4 C7 O3 Co1 -4.3(5) . . . 3_545 ?
C1 C7 O3 Co1 175.8(2) . . . 3_545 ?
O4 C7 O3 Ni1 -4.3(5) . . . 3_545 ?
C1 C7 O3 Ni1 175.8(2) . . . 3_545 ?
O3 C7 O4 Co1 24.0(4) . . . 4_545 ?
C1 C7 O4 Co1 -156.07(19) . . . 4_545 ?
O3 C7 O4 Ni1 24.0(4) . . . 4_545 ?
C1 C7 O4 Ni1 -156.07(19) . . . 4_545 ?
O3 Ni1 O6 Co1 -40.86(6) 3_455 . . 2 ?
O1 Ni1 O6 Co1 141.93(6) . . . 2 ?
O4 Ni1 O6 Co1 52.03(7) 4 . . 2 ?
N1 Ni1 O6 Co1 -105.8(5) 7_565 . . 2 ?
O5 Ni1 O6 Co1 -128.59(8) . . . 2 ?
O3 Ni1 O6 Ni1 -40.86(6) 3_455 . . 2 ?
O1 Ni1 O6 Ni1 141.93(6) . . . 2 ?
O4 Ni1 O6 Ni1 52.03(7) 4 . . 2 ?
N1 Ni1 O6 Ni1 -105.8(5) 7_565 . . 2 ?
O5 Ni1 O6 Ni1 -128.59(8) . . . 2 ?
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.104
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.008 0.360 0.256 1998 547 ' '
_platon_squeeze_details          
;
;