# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Xiao-Ning Cheng'
_publ_contact_author_email       chengxn7@mail.sysu.edu.cn
loop_
_publ_author_name
'Xiao-Ning Cheng'
'Wei-Xiong Zhang'
'Xiao-Ming Chen'

data_1
_database_code_depnum_ccdc_archive 'CCDC 836629'
#TrackingRef '- 1-2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            (Ni2(oba)2(bpy)3(H2O)4)
_chemical_melting_point          ?
_chemical_formula_moiety         Ni2(C14H8O5)2(C10H8N2)3(H2O)4
_chemical_formula_sum            'C58 H48 N6 Ni2 O14'
_chemical_formula_weight         1170.44

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'
Ni Ni 0.3393 1.1124 '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           orthorhombic
_symmetry_space_group_name_H-M   Pbca
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   22.687(3)
_cell_length_b                   14.2059(16)
_cell_length_c                   32.493(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10472(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1128
_cell_measurement_theta_min      3.084
_cell_measurement_theta_max      19.513

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4848
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8572
_exptl_absorpt_correction_T_max  0.8900
_exptl_absorpt_process_details   SADABS

_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  CCD
_diffrn_measurement_method       '/w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35744
_diffrn_reflns_av_R_equivalents  0.1475
_diffrn_reflns_av_sigmaI/netI    0.1537
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         26.00
_reflns_number_total             10119
_reflns_number_gt                4492
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Diamond
_computing_publication_material  Platon

_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^)+(0.0883P)^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         10119
_refine_ls_number_parameters     721
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2084
_refine_ls_R_factor_gt           0.0965
_refine_ls_wR_factor_ref         0.2425
_refine_ls_wR_factor_gt          0.1893
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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
Ni1 Ni 0.74688(4) -0.16908(8) 0.14742(3) 0.0217(3) Uani 1 1 d . . .
Ni2 Ni 0.75792(4) 0.41717(8) -0.14896(3) 0.0197(3) Uani 1 1 d . . .
O1W O 0.7395(2) -0.0748(5) 0.19683(15) 0.0390(16) Uani 1 1 d . . .
H1WB H 0.7063 -0.0474 0.1955 0.059 Uiso 1 1 d R . .
H1WA H 0.7670 -0.0342 0.1953 0.059 Uiso 1 1 d R . .
O1 O 0.6723(3) -0.1138(4) 0.12141(17) 0.0455(17) Uani 1 1 d . . .
O2W O 0.6938(2) -0.2670(4) 0.17740(15) 0.0356(14) Uani 1 1 d . . .
H2WB H 0.6901 -0.3155 0.1623 0.053 Uiso 1 1 d R . .
H2WA H 0.6601 -0.2426 0.1817 0.053 Uiso 1 1 d R . .
O2 O 0.6419(3) -0.0035(5) 0.16472(17) 0.0538(19) Uani 1 1 d . . .
O3W O 0.7665(2) 0.3249(4) -0.19920(14) 0.0310(14) Uani 1 1 d . . .
H3WB H 0.7985 0.2943 -0.1968 0.047 Uiso 1 1 d R . .
H3WA H 0.7376 0.2868 -0.1995 0.047 Uiso 1 1 d R . .
O3 O 0.7145(2) 0.3149(4) -0.11633(15) 0.0304(13) Uani 1 1 d . . .
O4W O 0.8010(2) 0.5210(3) -0.18113(14) 0.0263(13) Uani 1 1 d . . .
H4WB H 0.8326 0.4998 -0.1917 0.032 Uiso 1 1 d R . .
H4WA H 0.8094 0.5668 -0.1654 0.032 Uiso 1 1 d R . .
O4 O 0.6811(2) 0.2110(4) -0.16214(16) 0.0353(14) Uani 1 1 d . . .
O5 O 0.5245(2) 0.1282(5) -0.00279(16) 0.0418(15) Uani 1 1 d . . .
O6 O 0.7969(3) -0.0743(4) 0.11581(16) 0.0450(17) Uani 1 1 d . . .
O7 O 0.8240(3) 0.0371(4) 0.15994(16) 0.0471(17) Uani 1 1 d . . .
O8 O 0.8359(2) 0.3685(4) -0.12468(16) 0.0314(13) Uani 1 1 d . . .
O9 O 0.8637(3) 0.2525(5) -0.16668(17) 0.0516(18) Uani 1 1 d . . .
O10 O 0.9830(2) 0.1232(5) 0.00085(18) 0.0467(16) Uani 1 1 d . . .
N1 N 0.7533(2) -0.2518(6) 0.09417(18) 0.0255(17) Uani 1 1 d . . .
N2 N 0.7482(2) -0.5023(5) -0.09513(18) 0.0221(16) Uani 1 1 d . . .
N3 N 0.8204(3) -0.2226(5) 0.17672(18) 0.0346(19) Uani 1 1 d . . .
N4 N 1.0782(3) -0.2299(6) 0.3000(3) 0.048(2) Uani 1 1 d . . .
N5 N 0.6776(2) 0.4632(4) -0.17360(17) 0.0200(14) Uani 1 1 d . . .
N6 N 0.4092(3) 0.4840(6) -0.2848(3) 0.048(2) Uani 1 1 d . . .
C1 C 0.6414(4) -0.0443(7) 0.1306(3) 0.038(2) Uani 1 1 d . . .
C2 C 0.6050(4) -0.0045(6) 0.0966(2) 0.034(2) Uani 1 1 d . . .
C3 C 0.6071(4) -0.0437(6) 0.0579(3) 0.040(2) Uani 1 1 d . . .
H3A H 0.6266 -0.1005 0.0539 0.048 Uiso 1 1 calc R . .
C4 C 0.5803(4) 0.0005(8) 0.0249(2) 0.044(3) Uani 1 1 d . . .
H4A H 0.5819 -0.0271 -0.0011 0.053 Uiso 1 1 calc R . .
C5 C 0.5514(3) 0.0847(8) 0.0300(3) 0.039(2) Uani 1 1 d . . .
C6 C 0.5471(4) 0.1234(7) 0.0682(3) 0.042(2) Uani 1 1 d . . .
H6A H 0.5260 0.1789 0.0721 0.051 Uiso 1 1 calc R . .
C7 C 0.5745(4) 0.0792(6) 0.1016(3) 0.041(2) Uani 1 1 d . . .
H7A H 0.5722 0.1065 0.1276 0.049 Uiso 1 1 calc R . .
C8 C 0.6803(3) 0.2495(6) -0.1272(2) 0.0257(18) Uani 1 1 d . . .
C9 C 0.6384(3) 0.2165(5) -0.0951(2) 0.0251(18) Uani 1 1 d . . .
C10 C 0.6366(4) 0.2618(7) -0.0574(2) 0.042(2) Uani 1 1 d . . .
H10A H 0.6616 0.3125 -0.0526 0.050 Uiso 1 1 calc R . .
C11 C 0.5988(4) 0.2336(7) -0.0269(3) 0.043(2) Uani 1 1 d . . .
H11A H 0.5976 0.2654 -0.0019 0.052 Uiso 1 1 calc R . .
C12 C 0.5630(3) 0.1581(6) -0.0338(2) 0.032(2) Uani 1 1 d . . .
C13 C 0.5626(4) 0.1120(7) -0.0710(3) 0.041(2) Uani 1 1 d . . .
H13A H 0.5375 0.0612 -0.0753 0.049 Uiso 1 1 calc R . .
C14 C 0.5999(4) 0.1420(7) -0.1018(3) 0.044(2) Uani 1 1 d . . .
H14A H 0.5992 0.1122 -0.1273 0.053 Uiso 1 1 calc R . .
C15 C 0.8271(4) -0.0045(6) 0.1256(3) 0.037(2) Uani 1 1 d . . .
C16 C 0.8702(4) 0.0292(6) 0.0935(3) 0.037(2) Uani 1 1 d . . .
C17 C 0.8717(4) -0.0124(7) 0.0548(3) 0.045(3) Uani 1 1 d . . .
H17A H 0.8477 -0.0640 0.0496 0.054 Uiso 1 1 calc R . .
C18 C 0.9074(4) 0.0201(7) 0.0241(3) 0.045(3) Uani 1 1 d . . .
H18A H 0.9059 -0.0068 -0.0019 0.055 Uiso 1 1 calc R . .
C19 C 0.9449(4) 0.0919(8) 0.0320(3) 0.044(3) Uani 1 1 d . . .
C20 C 0.9476(4) 0.1322(8) 0.0704(3) 0.060(3) Uani 1 1 d . . .
H20A H 0.9747 0.1797 0.0758 0.072 Uiso 1 1 calc R . .
C21 C 0.9095(4) 0.1011(7) 0.1009(3) 0.056(3) Uani 1 1 d . . .
H21A H 0.9105 0.1293 0.1267 0.068 Uiso 1 1 calc R . .
C22 C 0.8643(3) 0.2948(6) -0.1330(2) 0.0281(19) Uani 1 1 d . . .
C23 C 0.9000(3) 0.2529(6) -0.0981(2) 0.0279(19) Uani 1 1 d . . .
C24 C 0.8962(3) 0.2928(6) -0.0590(2) 0.030(2) Uani 1 1 d . . .
H24A H 0.8761 0.3492 -0.0550 0.035 Uiso 1 1 calc R . .
C25 C 0.9225(3) 0.2478(6) -0.0260(2) 0.029(2) Uani 1 1 d . . .
H25A H 0.9183 0.2720 0.0004 0.035 Uiso 1 1 calc R . .
C26 C 0.9550(3) 0.1676(6) -0.0323(3) 0.033(2) Uani 1 1 d . . .
C27 C 0.9603(4) 0.1282(7) -0.0709(3) 0.044(2) Uani 1 1 d . . .
H27A H 0.9822 0.0736 -0.0750 0.053 Uiso 1 1 calc R . .
C28 C 0.9322(4) 0.1724(6) -0.1037(3) 0.035(2) Uani 1 1 d . . .
H28A H 0.9353 0.1466 -0.1299 0.042 Uiso 1 1 calc R . .
C29 C 0.7419(4) -0.2095(7) 0.0580(2) 0.040(2) Uani 1 1 d . . .
H29A H 0.7350 -0.1449 0.0579 0.048 Uiso 1 1 calc R . .
C30 C 0.7399(4) -0.2566(7) 0.0214(2) 0.044(3) Uani 1 1 d . . .
H30A H 0.7311 -0.2239 -0.0026 0.053 Uiso 1 1 calc R . .
C31 C 0.7506(3) -0.3515(6) 0.0197(2) 0.022(2) Uani 1 1 d . . .
C32 C 0.7657(4) -0.3934(6) 0.0564(2) 0.034(2) Uani 1 1 d . . .
H32A H 0.7748 -0.4572 0.0570 0.041 Uiso 1 1 calc R . .
C33 C 0.7676(4) -0.3413(6) 0.0927(2) 0.033(2) Uani 1 1 d . . .
H33A H 0.7794 -0.3711 0.1169 0.040 Uiso 1 1 calc R . .
C34 C 0.7284(3) -0.4149(6) -0.0927(2) 0.0263(18) Uani 1 1 d . . .
H34A H 0.7140 -0.3864 -0.1164 0.032 Uiso 1 1 calc R . .
C35 C 0.7281(3) -0.3636(6) -0.0561(2) 0.0252(18) Uani 1 1 d . . .
H35A H 0.7141 -0.3021 -0.0560 0.030 Uiso 1 1 calc R . .
C36 C 0.7484(3) -0.4037(7) -0.0201(2) 0.023(2) Uani 1 1 d . . .
C37 C 0.7666(4) -0.4959(6) -0.0231(2) 0.034(2) Uani 1 1 d . . .
H37A H 0.7795 -0.5276 0.0003 0.040 Uiso 1 1 calc R . .
C38 C 0.7658(4) -0.5413(7) -0.0600(2) 0.034(2) Uani 1 1 d . . .
H38A H 0.7783 -0.6036 -0.0607 0.041 Uiso 1 1 calc R . .
C39 C 0.8751(4) -0.2133(6) 0.1599(2) 0.038(2) Uani 1 1 d . . .
H39A H 0.8782 -0.2028 0.1317 0.045 Uiso 1 1 calc R . .
C40 C 0.9268(4) -0.2187(6) 0.1831(3) 0.041(2) Uani 1 1 d . . .
H40A H 0.9634 -0.2116 0.1707 0.049 Uiso 1 1 calc R . .
C41 C 0.9222(3) -0.2351(5) 0.2253(2) 0.0210(18) Uani 1 1 d . . .
C42 C 0.8685(3) -0.2491(7) 0.2411(3) 0.039(2) Uani 1 1 d . . .
H42A H 0.8643 -0.2637 0.2689 0.047 Uiso 1 1 calc R . .
C43 C 0.8186(4) -0.2419(7) 0.2160(3) 0.045(2) Uani 1 1 d . . .
H43A H 0.7818 -0.2515 0.2280 0.054 Uiso 1 1 calc R . .
C44 C 1.0823(4) -0.2403(7) 0.2601(3) 0.052(3) Uani 1 1 d . . .
H44A H 1.1193 -0.2467 0.2482 0.062 Uiso 1 1 calc R . .
C45 C 1.0322(4) -0.2420(6) 0.2349(3) 0.039(2) Uani 1 1 d . . .
H45A H 1.0367 -0.2490 0.2066 0.046 Uiso 1 1 calc R . .
C46 C 0.9770(4) -0.2337(6) 0.2512(2) 0.030(2) Uani 1 1 d . . .
C47 C 0.9729(4) -0.2239(7) 0.2933(2) 0.040(2) Uani 1 1 d . . .
H47A H 0.9364 -0.2190 0.3062 0.048 Uiso 1 1 calc R . .
C48 C 1.0249(4) -0.2215(7) 0.3160(3) 0.055(3) Uani 1 1 d . . .
H48A H 1.0220 -0.2136 0.3444 0.066 Uiso 1 1 calc R . .
C49 C 0.6261(3) 0.4485(5) -0.1559(2) 0.0267(19) Uani 1 1 d . . .
H49A H 0.6263 0.4321 -0.1282 0.032 Uiso 1 1 calc R . .
C50 C 0.5729(3) 0.4554(6) -0.1745(2) 0.0273(19) Uani 1 1 d . . .
H50A H 0.5385 0.4438 -0.1598 0.033 Uiso 1 1 calc R . .
C51 C 0.5702(3) 0.4802(6) -0.2163(2) 0.0243(19) Uani 1 1 d . . .
C52 C 0.6239(3) 0.5000(6) -0.2348(2) 0.037(2) Uani 1 1 d . . .
H52A H 0.6248 0.5193 -0.2622 0.044 Uiso 1 1 calc R . .
C53 C 0.6756(3) 0.4913(6) -0.2132(2) 0.032(2) Uani 1 1 d . . .
H53A H 0.7108 0.5056 -0.2264 0.038 Uiso 1 1 calc R . .
C54 C 0.4096(3) 0.4901(6) -0.2436(3) 0.044(2) Uani 1 1 d . . .
H54A H 0.3739 0.4954 -0.2298 0.052 Uiso 1 1 calc R . .
C55 C 0.4606(3) 0.4889(6) -0.2209(3) 0.039(2) Uani 1 1 d . . .
H55A H 0.4583 0.4924 -0.1924 0.046 Uiso 1 1 calc R . .
C56 C 0.5150(3) 0.4827(6) -0.2395(2) 0.028(2) Uani 1 1 d . . .
C57 C 0.5138(4) 0.4760(6) -0.2827(2) 0.035(2) Uani 1 1 d . . .
H57A H 0.5488 0.4711 -0.2974 0.042 Uiso 1 1 calc R . .
C58 C 0.4609(4) 0.4769(6) -0.3030(3) 0.042(2) Uani 1 1 d . . .
H58A H 0.4616 0.4721 -0.3315 0.051 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
Ni1 0.0276(5) 0.0219(7) 0.0155(5) -0.0022(5) 0.0008(4) 0.0006(4)
Ni2 0.0224(5) 0.0225(7) 0.0143(5) -0.0006(5) -0.0011(4) 0.0003(4)
O1W 0.048(3) 0.050(5) 0.020(3) -0.007(3) -0.002(3) 0.003(3)
O1 0.059(4) 0.038(4) 0.039(4) -0.011(3) -0.015(3) 0.027(3)
O2W 0.025(3) 0.044(4) 0.039(3) -0.003(3) 0.002(2) -0.005(3)
O2 0.079(5) 0.064(5) 0.018(3) -0.012(3) -0.003(3) 0.042(4)
O3W 0.038(3) 0.030(4) 0.025(3) -0.013(3) 0.001(2) 0.005(3)
O3 0.049(4) 0.023(3) 0.019(3) 0.002(3) 0.001(3) -0.008(3)
O4W 0.026(3) 0.027(3) 0.027(3) 0.000(3) 0.015(2) 0.001(2)
O4 0.058(4) 0.026(4) 0.022(3) -0.004(3) -0.003(3) -0.005(3)
O5 0.027(3) 0.071(4) 0.028(3) 0.023(3) 0.000(3) 0.016(3)
O6 0.077(5) 0.032(4) 0.026(3) -0.009(3) 0.002(3) -0.018(3)
O7 0.068(4) 0.048(4) 0.026(3) -0.009(3) 0.005(3) -0.017(3)
O8 0.031(3) 0.027(4) 0.037(3) -0.009(3) -0.007(2) 0.008(3)
O9 0.065(4) 0.063(5) 0.027(4) -0.010(3) -0.003(3) 0.025(4)
O10 0.029(3) 0.066(4) 0.045(4) 0.030(3) 0.006(3) 0.006(3)
N1 0.029(4) 0.033(5) 0.015(4) -0.002(4) -0.001(3) -0.001(3)
N2 0.030(4) 0.016(4) 0.020(4) -0.002(3) 0.000(3) 0.004(3)
N3 0.040(4) 0.058(6) 0.005(3) -0.003(3) 0.000(3) 0.019(4)
N4 0.032(4) 0.046(6) 0.066(6) 0.004(5) -0.014(4) 0.003(4)
N5 0.018(3) 0.025(4) 0.018(3) 0.007(3) 0.000(2) -0.003(3)
N6 0.042(5) 0.038(5) 0.062(6) 0.006(5) -0.022(4) 0.001(4)
C1 0.033(5) 0.048(7) 0.033(5) 0.003(5) 0.004(4) 0.010(4)
C2 0.042(5) 0.039(6) 0.021(5) 0.002(4) 0.002(4) 0.011(4)
C3 0.050(6) 0.033(6) 0.038(6) -0.001(5) 0.005(4) 0.013(4)
C4 0.043(5) 0.071(8) 0.019(5) 0.000(5) 0.003(4) 0.008(5)
C5 0.025(4) 0.063(8) 0.028(5) 0.007(5) 0.010(4) 0.000(5)
C6 0.049(6) 0.042(7) 0.035(6) 0.005(5) 0.004(4) 0.020(5)
C7 0.066(6) 0.033(6) 0.024(5) -0.002(4) 0.001(4) 0.021(5)
C8 0.029(4) 0.017(5) 0.031(5) 0.008(4) 0.004(4) 0.003(4)
C9 0.030(4) 0.019(5) 0.026(5) 0.002(4) -0.002(3) -0.004(3)
C10 0.044(5) 0.049(7) 0.032(5) 0.001(5) 0.003(4) -0.011(5)
C11 0.049(6) 0.051(7) 0.029(5) -0.007(5) 0.001(4) -0.010(5)
C12 0.029(4) 0.040(6) 0.025(5) 0.027(4) 0.002(4) -0.003(4)
C13 0.042(5) 0.045(7) 0.035(5) 0.001(5) 0.000(4) -0.020(4)
C14 0.051(6) 0.050(7) 0.031(5) -0.001(5) -0.003(4) -0.015(5)
C15 0.053(6) 0.028(6) 0.029(5) -0.003(4) 0.001(4) -0.001(5)
C16 0.044(5) 0.035(6) 0.033(5) 0.009(5) 0.001(4) 0.006(4)
C17 0.060(6) 0.042(7) 0.034(5) -0.007(5) 0.017(5) -0.010(5)
C18 0.052(6) 0.060(8) 0.024(5) 0.004(5) 0.012(4) 0.001(5)
C19 0.027(5) 0.063(8) 0.041(6) 0.016(6) 0.004(4) 0.004(5)
C20 0.065(7) 0.066(9) 0.050(7) 0.007(6) -0.005(5) -0.033(6)
C21 0.069(7) 0.063(8) 0.037(6) 0.004(5) -0.006(5) -0.036(6)
C22 0.030(4) 0.023(5) 0.031(5) 0.007(4) 0.004(4) -0.002(4)
C23 0.026(4) 0.028(5) 0.030(5) 0.009(4) 0.002(4) -0.003(4)
C24 0.021(4) 0.034(6) 0.034(5) -0.002(4) 0.000(3) -0.002(4)
C25 0.030(4) 0.034(6) 0.025(5) 0.001(4) -0.002(4) -0.001(4)
C26 0.025(4) 0.023(5) 0.051(6) 0.017(5) 0.009(4) 0.003(4)
C27 0.046(6) 0.035(6) 0.051(6) 0.000(5) 0.006(5) 0.018(5)
C28 0.038(5) 0.033(6) 0.034(5) 0.003(4) 0.008(4) 0.007(4)
C29 0.079(7) 0.017(6) 0.024(5) -0.007(4) -0.013(4) 0.010(5)
C30 0.087(7) 0.031(6) 0.015(5) -0.005(4) -0.012(4) 0.009(5)
C31 0.027(5) 0.018(5) 0.021(5) -0.007(4) -0.001(3) -0.005(3)
C32 0.061(6) 0.013(5) 0.029(5) 0.002(4) -0.011(4) 0.004(4)
C33 0.060(6) 0.026(6) 0.013(4) -0.002(4) -0.001(4) 0.005(5)
C34 0.035(4) 0.028(5) 0.016(4) -0.002(4) -0.003(3) 0.006(4)
C35 0.043(5) 0.013(5) 0.020(4) -0.005(4) -0.001(4) 0.016(4)
C36 0.026(4) 0.033(6) 0.011(4) -0.002(4) 0.001(3) 0.000(3)
C37 0.065(6) 0.017(5) 0.019(5) 0.006(4) -0.005(4) 0.015(5)
C38 0.051(5) 0.026(6) 0.026(5) 0.000(4) 0.001(4) 0.011(4)
C39 0.034(5) 0.055(7) 0.023(5) 0.001(4) 0.003(4) -0.004(4)
C40 0.042(5) 0.041(6) 0.039(5) -0.013(5) 0.008(4) 0.003(4)
C41 0.033(4) 0.010(4) 0.020(4) 0.004(3) 0.000(3) 0.004(3)
C42 0.034(5) 0.055(7) 0.029(5) 0.011(5) -0.002(4) -0.006(4)
C43 0.033(5) 0.060(7) 0.042(6) 0.002(5) 0.004(4) -0.002(5)
C44 0.061(7) 0.042(7) 0.053(7) 0.003(6) -0.004(5) -0.005(5)
C45 0.032(5) 0.049(6) 0.035(5) -0.006(5) -0.001(4) 0.001(4)
C46 0.045(5) 0.015(5) 0.028(5) -0.004(4) 0.001(4) 0.006(4)
C47 0.033(5) 0.052(7) 0.034(5) 0.005(5) 0.009(4) 0.005(4)
C48 0.054(7) 0.063(8) 0.047(6) 0.007(6) -0.015(5) 0.008(5)
C49 0.031(4) 0.033(5) 0.016(4) -0.004(4) 0.004(3) 0.008(4)
C50 0.019(4) 0.038(5) 0.026(5) -0.001(4) 0.000(3) 0.004(3)
C51 0.029(4) 0.020(5) 0.025(5) -0.008(4) -0.001(3) 0.001(4)
C52 0.036(5) 0.058(7) 0.016(4) 0.010(4) -0.004(4) -0.011(4)
C53 0.032(4) 0.040(6) 0.022(4) 0.009(4) 0.001(3) -0.008(4)
C54 0.024(4) 0.043(6) 0.064(7) -0.007(5) -0.015(4) 0.008(4)
C55 0.029(5) 0.050(7) 0.037(5) -0.006(5) -0.003(4) 0.010(4)
C56 0.030(4) 0.022(5) 0.032(5) 0.005(4) -0.014(4) 0.000(4)
C57 0.038(5) 0.035(6) 0.033(5) 0.005(4) -0.002(4) 0.003(4)
C58 0.038(5) 0.045(6) 0.044(6) 0.002(5) -0.025(4) -0.009(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O6 2.039(6) . ?
Ni1 O1 2.048(6) . ?
Ni1 N3 2.065(6) . ?
Ni1 O2W 2.082(5) . ?
Ni1 N1 2.097(7) . ?
Ni1 O1W 2.097(6) . ?
Ni2 O3 2.050(5) . ?
Ni2 O4W 2.055(5) . ?
Ni2 O8 2.056(5) . ?
Ni2 N5 2.095(5) . ?
Ni2 N2 2.101(6) 1_565 ?
Ni2 O3W 2.102(5) . ?
O1W H1WB 0.8501 . ?
O1W H1WA 0.8499 . ?
O1 C1 1.247(10) . ?
O2W H2WB 0.8501 . ?
O2W H2WA 0.8500 . ?
O2 C1 1.250(9) . ?
O3W H3WB 0.8500 . ?
O3W H3WA 0.8500 . ?
O3 C8 1.261(9) . ?
O4W H4WB 0.8502 . ?
O4W H4WA 0.8501 . ?
O4 C8 1.260(9) . ?
O5 C5 1.374(9) . ?
O5 C12 1.399(9) . ?
O6 C15 1.246(10) . ?
O7 C15 1.265(9) . ?
O8 C22 1.258(9) . ?
O9 C22 1.250(9) . ?
O10 C26 1.400(9) . ?
O10 C19 1.405(10) . ?
N1 C33 1.314(10) . ?
N1 C29 1.345(10) . ?
N2 C34 1.323(10) . ?
N2 C38 1.329(9) . ?
N2 Ni2 2.101(6) 1_545 ?
N3 C43 1.307(9) . ?
N3 C39 1.364(9) . ?
N4 C44 1.307(11) . ?
N4 C48 1.321(11) . ?
N5 C49 1.319(8) . ?
N5 C53 1.347(9) . ?
N6 C58 1.318(11) . ?
N6 C54 1.343(11) . ?
C1 C2 1.490(11) . ?
C2 C3 1.377(11) . ?
C2 C7 1.385(11) . ?
C3 C4 1.384(11) . ?
C3 H3A 0.9300 . ?
C4 C5 1.374(13) . ?
C4 H4A 0.9300 . ?
C5 C6 1.363(11) . ?
C6 C7 1.399(11) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.486(10) . ?
C9 C10 1.387(10) . ?
C9 C14 1.390(11) . ?
C10 C11 1.370(11) . ?
C10 H10A 0.9300 . ?
C11 C12 1.363(12) . ?
C11 H11A 0.9300 . ?
C12 C13 1.376(11) . ?
C13 C14 1.377(11) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.510(11) . ?
C16 C21 1.377(12) . ?
C16 C17 1.389(11) . ?
C17 C18 1.363(11) . ?
C17 H17A 0.9300 . ?
C18 C19 1.352(13) . ?
C18 H18A 0.9300 . ?
C19 C20 1.372(12) . ?
C20 C21 1.387(12) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.514(10) . ?
C23 C28 1.370(11) . ?
C23 C24 1.396(10) . ?
C24 C25 1.382(10) . ?
C24 H24A 0.9300 . ?
C25 C26 1.371(11) . ?
C25 H25A 0.9300 . ?
C26 C27 1.381(11) . ?
C27 C28 1.391(11) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.365(11) . ?
C29 H29A 0.9300 . ?
C30 C31 1.371(12) . ?
C30 H30A 0.9300 . ?
C31 C32 1.376(11) . ?
C31 C36 1.492(9) . ?
C32 C33 1.394(10) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 C35 1.393(10) . ?
C34 H34A 0.9300 . ?
C35 C36 1.381(10) . ?
C35 H35A 0.9300 . ?
C36 C37 1.377(11) . ?
C37 C38 1.361(10) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C40 1.395(11) . ?
C39 H39A 0.9300 . ?
C40 C41 1.394(10) . ?
C40 H40A 0.9300 . ?
C41 C42 1.337(10) . ?
C41 C46 1.503(10) . ?
C42 C43 1.400(11) . ?
C42 H42A 0.9300 . ?
C43 H43A 0.9300 . ?
C44 C45 1.401(11) . ?
C44 H44A 0.9300 . ?
C45 C46 1.365(11) . ?
C45 H45A 0.9300 . ?
C46 C47 1.379(10) . ?
C47 C48 1.393(12) . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C49 C50 1.353(9) . ?
C49 H49A 0.9300 . ?
C50 C51 1.404(10) . ?
C50 H50A 0.9300 . ?
C51 C52 1.386(10) . ?
C51 C56 1.463(10) . ?
C52 C53 1.373(10) . ?
C52 H52A 0.9300 . ?
C53 H53A 0.9300 . ?
C54 C55 1.370(10) . ?
C54 H54A 0.9300 . ?
C55 C56 1.377(10) . ?
C55 H55A 0.9300 . ?
C56 C57 1.407(10) . ?
C57 C58 1.368(10) . ?
C57 H57A 0.9300 . ?
C58 H58A 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
O6 Ni1 O1 89.9(3) . . ?
O6 Ni1 N3 91.5(3) . . ?
O1 Ni1 N3 176.9(2) . . ?
O6 Ni1 O2W 177.5(2) . . ?
O1 Ni1 O2W 88.4(2) . . ?
N3 Ni1 O2W 90.3(2) . . ?
O6 Ni1 N1 85.2(2) . . ?
O1 Ni1 N1 86.1(2) . . ?
N3 Ni1 N1 96.8(2) . . ?
O2W Ni1 N1 93.0(2) . . ?
O6 Ni1 O1W 90.5(2) . . ?
O1 Ni1 O1W 90.3(2) . . ?
N3 Ni1 O1W 86.9(2) . . ?
O2W Ni1 O1W 91.3(2) . . ?
N1 Ni1 O1W 174.3(3) . . ?
O3 Ni2 O4W 179.2(2) . . ?
O3 Ni2 O8 88.6(2) . . ?
O4W Ni2 O8 91.6(2) . . ?
O3 Ni2 N5 90.0(2) . . ?
O4W Ni2 N5 89.7(2) . . ?
O8 Ni2 N5 178.5(2) . . ?
O3 Ni2 N2 84.5(2) . 1_565 ?
O4W Ni2 N2 94.8(2) . 1_565 ?
O8 Ni2 N2 87.4(2) . 1_565 ?
N5 Ni2 N2 93.3(2) . 1_565 ?
O3 Ni2 O3W 90.3(2) . . ?
O4W Ni2 O3W 90.5(2) . . ?
O8 Ni2 O3W 90.5(2) . . ?
N5 Ni2 O3W 88.8(2) . . ?
N2 Ni2 O3W 174.4(3) 1_565 . ?
Ni1 O1W H1WB 108.8 . . ?
Ni1 O1W H1WA 109.2 . . ?
H1WB O1W H1WA 109.7 . . ?
C1 O1 Ni1 132.0(6) . . ?
Ni1 O2W H2WB 109.2 . . ?
Ni1 O2W H2WA 108.9 . . ?
H2WB O2W H2WA 109.7 . . ?
Ni2 O3W H3WB 109.1 . . ?
Ni2 O3W H3WA 109.5 . . ?
H3WB O3W H3WA 109.5 . . ?
C8 O3 Ni2 132.2(5) . . ?
Ni2 O4W H4WB 110.7 . . ?
Ni2 O4W H4WA 110.5 . . ?
H4WB O4W H4WA 108.9 . . ?
C5 O5 C12 114.6(6) . . ?
C15 O6 Ni1 134.6(6) . . ?
C22 O8 Ni2 129.7(5) . . ?
C26 O10 C19 114.6(6) . . ?
C33 N1 C29 116.7(7) . . ?
C33 N1 Ni1 126.1(6) . . ?
C29 N1 Ni1 117.2(6) . . ?
C34 N2 C38 116.1(7) . . ?
C34 N2 Ni2 126.6(5) . 1_545 ?
C38 N2 Ni2 117.2(6) . 1_545 ?
C43 N3 C39 116.2(7) . . ?
C43 N3 Ni1 120.2(6) . . ?
C39 N3 Ni1 121.0(5) . . ?
C44 N4 C48 117.8(8) . . ?
C49 N5 C53 115.7(6) . . ?
C49 N5 Ni2 123.7(5) . . ?
C53 N5 Ni2 119.1(5) . . ?
C58 N6 C54 116.5(7) . . ?
O1 C1 O2 125.0(8) . . ?
O1 C1 C2 115.7(8) . . ?
O2 C1 C2 119.1(8) . . ?
C3 C2 C7 118.1(8) . . ?
C3 C2 C1 120.3(8) . . ?
C7 C2 C1 121.0(8) . . ?
C2 C3 C4 120.7(8) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C5 C4 C3 120.7(8) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
C6 C5 C4 119.7(9) . . ?
C6 C5 O5 119.5(9) . . ?
C4 C5 O5 120.7(8) . . ?
C5 C6 C7 119.5(9) . . ?
C5 C6 H6A 120.2 . . ?
C7 C6 H6A 120.2 . . ?
C2 C7 C6 121.1(8) . . ?
C2 C7 H7A 119.4 . . ?
C6 C7 H7A 119.4 . . ?
O4 C8 O3 124.3(7) . . ?
O4 C8 C9 120.2(7) . . ?
O3 C8 C9 115.4(7) . . ?
C10 C9 C14 118.1(8) . . ?
C10 C9 C8 119.6(7) . . ?
C14 C9 C8 122.3(7) . . ?
C11 C10 C9 121.6(8) . . ?
C11 C10 H10A 119.2 . . ?
C9 C10 H10A 119.2 . . ?
C12 C11 C10 118.9(8) . . ?
C12 C11 H11A 120.5 . . ?
C10 C11 H11A 120.5 . . ?
C11 C12 C13 121.6(8) . . ?
C11 C12 O5 119.5(8) . . ?
C13 C12 O5 118.9(8) . . ?
C12 C13 C14 119.1(8) . . ?
C12 C13 H13A 120.4 . . ?
C14 C13 H13A 120.4 . . ?
C13 C14 C9 120.6(8) . . ?
C13 C14 H14A 119.7 . . ?
C9 C14 H14A 119.7 . . ?
O6 C15 O7 124.6(8) . . ?
O6 C15 C16 115.6(8) . . ?
O7 C15 C16 119.8(8) . . ?
C21 C16 C17 117.2(9) . . ?
C21 C16 C15 122.3(8) . . ?
C17 C16 C15 120.5(8) . . ?
C18 C17 C16 122.1(9) . . ?
C18 C17 H17A 118.9 . . ?
C16 C17 H17A 118.9 . . ?
C19 C18 C17 119.3(9) . . ?
C19 C18 H18A 120.3 . . ?
C17 C18 H18A 120.3 . . ?
C18 C19 C20 121.0(9) . . ?
C18 C19 O10 119.3(9) . . ?
C20 C19 O10 119.6(9) . . ?
C19 C20 C21 119.2(9) . . ?
C19 C20 H20A 120.4 . . ?
C21 C20 H20A 120.4 . . ?
C16 C21 C20 121.0(9) . . ?
C16 C21 H21A 119.5 . . ?
C20 C21 H21A 119.5 . . ?
O9 C22 O8 125.6(8) . . ?
O9 C22 C23 118.2(7) . . ?
O8 C22 C23 116.2(7) . . ?
C28 C23 C24 119.5(8) . . ?
C28 C23 C22 121.0(8) . . ?
C24 C23 C22 119.3(7) . . ?
C25 C24 C23 119.5(8) . . ?
C25 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
C26 C25 C24 120.1(8) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C25 C26 C27 121.2(8) . . ?
C25 C26 O10 120.3(8) . . ?
C27 C26 O10 118.4(8) . . ?
C26 C27 C28 118.2(8) . . ?
C26 C27 H27A 120.9 . . ?
C28 C27 H27A 120.9 . . ?
C23 C28 C27 121.3(8) . . ?
C23 C28 H28A 119.3 . . ?
C27 C28 H28A 119.3 . . ?
N1 C29 C30 123.2(9) . . ?
N1 C29 H29A 118.4 . . ?
C30 C29 H29A 118.4 . . ?
C29 C30 C31 120.8(9) . . ?
C29 C30 H30A 119.6 . . ?
C31 C30 H30A 119.6 . . ?
C30 C31 C32 115.7(8) . . ?
C30 C31 C36 121.2(7) . . ?
C32 C31 C36 123.0(7) . . ?
C31 C32 C33 120.8(8) . . ?
C31 C32 H32A 119.6 . . ?
C33 C32 H32A 119.6 . . ?
N1 C33 C32 122.4(8) . . ?
N1 C33 H33A 118.8 . . ?
C32 C33 H33A 118.8 . . ?
N2 C34 C35 123.0(7) . . ?
N2 C34 H34A 118.5 . . ?
C35 C34 H34A 118.5 . . ?
C36 C35 C34 120.3(7) . . ?
C36 C35 H35A 119.8 . . ?
C34 C35 H35A 119.8 . . ?
C37 C36 C35 115.5(7) . . ?
C37 C36 C31 121.7(7) . . ?
C35 C36 C31 122.7(7) . . ?
C38 C37 C36 120.7(8) . . ?
C38 C37 H37A 119.7 . . ?
C36 C37 H37A 119.7 . . ?
N2 C38 C37 124.2(8) . . ?
N2 C38 H38A 117.9 . . ?
C37 C38 H38A 117.9 . . ?
N3 C39 C40 122.9(7) . . ?
N3 C39 H39A 118.6 . . ?
C40 C39 H39A 118.6 . . ?
C41 C40 C39 118.6(8) . . ?
C41 C40 H40A 120.7 . . ?
C39 C40 H40A 120.7 . . ?
C42 C41 C40 118.1(7) . . ?
C42 C41 C46 122.7(7) . . ?
C40 C41 C46 119.2(7) . . ?
C41 C42 C43 120.1(8) . . ?
C41 C42 H42A 119.9 . . ?
C43 C42 H42A 119.9 . . ?
N3 C43 C42 124.0(8) . . ?
N3 C43 H43A 118.0 . . ?
C42 C43 H43A 118.0 . . ?
N4 C44 C45 121.7(9) . . ?
N4 C44 H44A 119.2 . . ?
C45 C44 H44A 119.2 . . ?
C46 C45 C44 121.0(8) . . ?
C46 C45 H45A 119.5 . . ?
C44 C45 H45A 119.5 . . ?
C45 C46 C47 117.2(8) . . ?
C45 C46 C41 122.7(7) . . ?
C47 C46 C41 120.1(7) . . ?
C46 C47 C48 118.1(8) . . ?
C46 C47 H47A 121.0 . . ?
C48 C47 H47A 121.0 . . ?
N4 C48 C47 124.3(9) . . ?
N4 C48 H48A 117.8 . . ?
C47 C48 H48A 117.8 . . ?
N5 C49 C50 125.7(7) . . ?
N5 C49 H49A 117.2 . . ?
C50 C49 H49A 117.2 . . ?
C49 C50 C51 119.3(7) . . ?
C49 C50 H50A 120.4 . . ?
C51 C50 H50A 120.4 . . ?
C52 C51 C50 115.7(7) . . ?
C52 C51 C56 121.5(7) . . ?
C50 C51 C56 122.8(7) . . ?
C53 C52 C51 120.6(7) . . ?
C53 C52 H52A 119.7 . . ?
C51 C52 H52A 119.7 . . ?
N5 C53 C52 123.0(7) . . ?
N5 C53 H53A 118.5 . . ?
C52 C53 H53A 118.5 . . ?
N6 C54 C55 122.8(8) . . ?
N6 C54 H54A 118.6 . . ?
C55 C54 H54A 118.6 . . ?
C54 C55 C56 121.4(8) . . ?
C54 C55 H55A 119.3 . . ?
C56 C55 H55A 119.3 . . ?
C55 C56 C57 115.1(7) . . ?
C55 C56 C51 122.9(7) . . ?
C57 C56 C51 122.0(7) . . ?
C58 C57 C56 119.8(8) . . ?
C58 C57 H57A 120.1 . . ?
C56 C57 H57A 120.1 . . ?
N6 C58 C57 124.4(9) . . ?
N6 C58 H58A 117.8 . . ?
C57 C58 H58A 117.8 . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.104

#=====END

data_2
_database_code_depnum_ccdc_archive 'CCDC 836630'
#TrackingRef '- 1-2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            (Co2(oba)2(bpy)3(H2O)2).bpy.H2O
_chemical_melting_point          ?
_chemical_formula_moiety         'Co2(C14H8O5)2(C10H8N2)3(H2O)2 C10H8N2 (H2O)4'
_chemical_formula_sum            'C34 H30 Co N4 O8'
_chemical_formula_weight         681.55

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           tetragonal
_symmetry_space_group_name_H-M   I4(1)/a
_symmetry_space_group_name_Hall  '-I 4ad'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   27.956(2)
_cell_length_b                   27.956(2)
_cell_length_c                   16.8396(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     13160.9(17)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6331
_cell_measurement_theta_min      2.498
_cell_measurement_theta_max      21.607

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5648
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8736
_exptl_absorpt_correction_T_max  0.8882
_exptl_absorpt_process_details   SADABS

_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  CCD
_diffrn_measurement_method       '/w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39962
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6474
_reflns_number_gt                4175
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Diamond
_computing_publication_material  Platon

_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^)+(0.0762P)^2^+24.4079P] 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         6474
_refine_ls_number_parameters     616
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1888
_refine_ls_wR_factor_gt          0.1538
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.066
_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 0.640182(18) 0.897803(18) 0.00168(4) 0.0654(2) Uani 1 1 d . . .
N1 N 0.69022(11) 0.95492(11) 0.0187(2) 0.0683(9) Uani 1 1 d . A .
N2 N 0.8457(2) 1.1529(2) 0.0735(4) 0.134(2) Uani 1 1 d . . .
N3 N 0.58702(11) 0.84197(11) -0.0036(2) 0.0658(8) Uani 1 1 d . A .
C1 C 0.67815(16) 0.99981(16) 0.0038(4) 0.0953(16) Uani 1 1 d . . .
H1A H 0.6475 1.0058 -0.0151 0.114 Uiso 1 1 calc R A .
C2 C 0.70820(17) 1.03792(16) 0.0145(4) 0.0983(17) Uani 1 1 d . A .
H2A H 0.6975 1.0687 0.0034 0.118 Uiso 1 1 calc R . .
C3 C 0.75394(14) 1.03108(13) 0.0416(3) 0.0684(10) Uani 1 1 d . . .
C4 C 0.76659(15) 0.98474(14) 0.0584(3) 0.0792(13) Uani 1 1 d . A .
H4A H 0.7969 0.9778 0.0782 0.095 Uiso 1 1 calc R . .
C5 C 0.73389(15) 0.94853(14) 0.0456(3) 0.0797(13) Uani 1 1 d . . .
H5A H 0.7435 0.9174 0.0568 0.096 Uiso 1 1 calc R A .
C6 C 0.8132(2) 1.15097(19) 0.0176(5) 0.116(2) Uani 1 1 d . A .
H6A H 0.8102 1.1775 -0.0154 0.139 Uiso 1 1 calc R . .
C7 C 0.78297(19) 1.11259(16) 0.0039(4) 0.0950(15) Uani 1 1 d . . .
H7A H 0.7607 1.1135 -0.0372 0.114 Uiso 1 1 calc R A .
C8 C 0.78651(15) 1.07256(14) 0.0527(3) 0.0763(12) Uani 1 1 d . A .
C9 C 0.82056(18) 1.07398(18) 0.1107(4) 0.0987(16) Uani 1 1 d . . .
H9A H 0.8247 1.0483 0.1450 0.118 Uiso 1 1 calc R A .
C10 C 0.8491(2) 1.1148(3) 0.1175(5) 0.130(2) Uani 1 1 d . A .
H10A H 0.8725 1.1148 0.1569 0.156 Uiso 1 1 calc R . .
C11 C 0.54109(17) 0.85089(17) -0.0179(3) 0.0963(16) Uani 1 1 d . . .
H11A H 0.5321 0.8821 -0.0298 0.116 Uiso 1 1 calc R A .
C12 C 0.50627(16) 0.81620(17) -0.0160(3) 0.0978(17) Uani 1 1 d . A .
H12A H 0.4746 0.8243 -0.0260 0.117 Uiso 1 1 calc R . .
C13 C 0.51832(12) 0.76950(13) 0.0007(2) 0.0604(9) Uani 1 1 d . . .
C14 C 0.56531(14) 0.76110(15) 0.0175(3) 0.0851(14) Uani 1 1 d . A .
H14A H 0.5753 0.7305 0.0314 0.102 Uiso 1 1 calc R . .
C15 C 0.59786(14) 0.79789(15) 0.0141(3) 0.0858(15) Uani 1 1 d . . .
H15A H 0.6297 0.7909 0.0251 0.103 Uiso 1 1 calc R A .
O1 O 0.6690(3) 0.8814(3) -0.1038(6) 0.089(2) Uani 0.50 1 d PD A 1
O2 O 0.7031(3) 0.8431(4) -0.0112(5) 0.097(3) Uani 0.50 1 d PD A 1
O3 O 0.8699(4) 0.8966(3) -0.6294(7) 0.057(2) Uani 0.50 1 d P A 1
O4 O 0.81710(18) 0.84353(18) -0.6628(3) 0.0545(13) Uani 0.50 1 d P A 1
O5 O 0.8492(3) 0.8005(4) -0.2912(5) 0.115(3) Uani 0.50 1 d P A 1
C16 C 0.7031(5) 0.8524(6) -0.0828(7) 0.118(16) Uani 0.50 1 d PD A 1
C23 C 0.8461(5) 0.8616(5) -0.6065(6) 0.060(3) Uani 0.50 1 d PD A 1
C27 C 0.8437(4) 0.8044(5) -0.3747(4) 0.079(5) Uani 0.50 1 d PG A 1
C26 C 0.8172(4) 0.7848(4) -0.4365(6) 0.091(5) Uani 0.50 1 d PG A 1
H26A H 0.7983 0.7580 -0.4276 0.109 Uiso 0.50 1 calc PR A 1
C25 C 0.8191(4) 0.8053(3) -0.5117(4) 0.079(5) Uani 0.50 1 d PG A 1
H25A H 0.8014 0.7921 -0.5530 0.095 Uiso 0.50 1 calc PR A 1
C24 C 0.8473(5) 0.8454(3) -0.5250(5) 0.060(3) Uani 0.50 1 d PGD A 1
C29 C 0.8738(4) 0.8650(3) -0.4632(8) 0.084(4) Uani 0.50 1 d PG A 1
H29A H 0.8927 0.8918 -0.4722 0.100 Uiso 0.50 1 calc PR A 1
C28 C 0.8720(4) 0.8445(4) -0.3881(6) 0.091(5) Uani 0.50 1 d PG A 1
H28A H 0.8897 0.8577 -0.3467 0.109 Uiso 0.50 1 calc PR A 1
C20 C 0.8116(3) 0.8117(3) -0.2450(5) 0.083(3) Uani 0.50 1 d PG A 1
C19 C 0.8127(3) 0.7958(3) -0.1668(5) 0.097(4) Uani 0.50 1 d PG A 1
H19A H 0.8383 0.7774 -0.1490 0.116 Uiso 0.50 1 calc PR A 1
C18 C 0.7757(3) 0.8074(3) -0.1153(4) 0.087(4) Uani 0.50 1 d PG A 1
H18A H 0.7764 0.7967 -0.0630 0.105 Uiso 0.50 1 calc PR A 1
C17 C 0.7375(3) 0.8349(3) -0.1419(5) 0.067(3) Uani 0.50 1 d PGD A 1
C22 C 0.7363(3) 0.8508(3) -0.2201(6) 0.082(4) Uani 0.50 1 d PG A 1
H22A H 0.7108 0.8692 -0.2379 0.098 Uiso 0.50 1 calc PR A 1
C21 C 0.7734(3) 0.8392(3) -0.2716(4) 0.098(5) Uani 0.50 1 d PG A 1
H21A H 0.7726 0.8499 -0.3239 0.118 Uiso 0.50 1 calc PR A 1
O1W O 0.5904(3) 0.9431(3) -0.0173(8) 0.149(4) Uani 0.50 1 d PU A 1
H1WA H 0.5806 0.9402 -0.0649 0.179 Uiso 0.50 1 d PR A 1
H1WB H 0.5675 0.9380 0.0148 0.179 Uiso 0.50 1 d PR A 1
O3W O 0.7384(3) 0.8023(3) 0.1347(7) 0.142(4) Uani 0.50 1 d P B 1
H3WA H 0.7238 0.7850 0.1012 0.171 Uiso 0.50 1 d PR B 1
H3WB H 0.7267 0.8088 0.1800 0.171 Uiso 0.50 1 d PR B 1
O5W O 0.9579(6) 0.9406(7) -0.5784(9) 0.119(6) Uani 0.25 1 d P C 1
H5WA H 0.9812 0.9539 -0.6023 0.143 Uiso 0.25 1 d PR C 1
H5WB H 0.9742 0.9219 -0.5493 0.143 Uiso 0.25 1 d PR C 1
O1' O 0.6853(4) 0.8632(4) -0.0756(4) 0.060(2) Uani 0.50 1 d P A 2
O2' O 0.7230(3) 0.8164(3) 0.0058(5) 0.083(2) Uani 0.50 1 d P A 2
O3' O 0.9208(6) 0.9162(4) -0.5476(7) 0.186(5) Uani 0.50 1 d PD A 2
O4' O 0.8541(9) 0.8806(8) -0.6277(11) 0.228(15) Uani 0.50 1 d P A 2
O5' O 0.8276(3) 0.7665(3) -0.3158(5) 0.108(3) Uani 0.50 1 d P A 2
C16' C 0.7159(6) 0.8331(5) -0.0605(8) 0.068(4) Uani 0.50 1 d PD A 2
C23' C 0.8831(5) 0.8889(5) -0.5643(9) 0.25(2) Uani 0.50 1 d PD A 2
C27' C 0.8290(6) 0.7941(4) -0.3896(10) 0.108(8) Uani 0.50 1 d PGD A 2
C26' C 0.8173(4) 0.7932(5) -0.4699(12) 0.129(8) Uani 0.50 1 d PG A 2
H26B H 0.7955 0.7709 -0.4889 0.154 Uiso 0.50 1 calc PR A 2
C25' C 0.8382(5) 0.8258(6) -0.5216(5) 0.083(5) Uani 0.50 1 d PG A 2
H25B H 0.8304 0.8253 -0.5753 0.099 Uiso 0.50 1 calc PR A 2
C24' C 0.8708(5) 0.8593(4) -0.4932(6) 0.062(3) Uani 0.50 1 d PGD A 2
C29' C 0.8825(3) 0.8601(3) -0.4130(8) 0.065(3) Uani 0.50 1 d PG A 2
H29B H 0.9043 0.8824 -0.3939 0.078 Uiso 0.50 1 calc PR A 2
C28' C 0.8616(5) 0.8275(4) -0.3612(4) 0.085(4) Uani 0.50 1 d PG A 2
H28B H 0.8694 0.8280 -0.3075 0.102 Uiso 0.50 1 calc PR A 2
C20' C 0.7993(3) 0.7853(3) -0.2561(4) 0.081(3) Uani 0.50 1 d PG A 2
C19' C 0.8083(3) 0.7667(3) -0.1811(5) 0.088(3) Uani 0.50 1 d PG A 2
H19B H 0.8317 0.7434 -0.1744 0.105 Uiso 0.50 1 calc PR A 2
C18' C 0.7825(3) 0.7831(3) -0.1160(4) 0.083(4) Uani 0.50 1 d PG A 2
H18B H 0.7885 0.7706 -0.0657 0.100 Uiso 0.50 1 calc PR A 2
C17' C 0.7475(3) 0.8179(3) -0.1260(5) 0.059(3) Uani 0.50 1 d PGD A 2
C22' C 0.7385(3) 0.8365(3) -0.2011(5) 0.076(4) Uani 0.50 1 d PG A 2
H22B H 0.7151 0.8599 -0.2077 0.092 Uiso 0.50 1 calc PR A 2
C21' C 0.7644(3) 0.8202(3) -0.2661(4) 0.086(4) Uani 0.50 1 d PG A 2
H21B H 0.7583 0.8326 -0.3164 0.103 Uiso 0.50 1 calc PR A 2
O1W' O 0.60694(17) 0.93312(17) -0.1028(3) 0.0613(13) Uani 0.50 1 d PU A 2
H1WC H 0.6225 0.9583 -0.1140 0.092 Uiso 0.50 1 d PR A 2
H1WD H 0.6075 0.9142 -0.1423 0.092 Uiso 0.50 1 d PR A 2
N4A N 0.8843(5) 0.8179(4) 0.0398(7) 0.092(3) Uani 0.50 1 d P D 1
C1A C 0.9256(7) 0.8359(7) 0.0442(9) 0.084(4) Uani 0.50 1 d P D 1
H1AA H 0.9271 0.8682 0.0567 0.101 Uiso 0.50 1 calc PR D 1
C2A C 0.9677(6) 0.8136(6) 0.0328(10) 0.074(4) Uani 0.50 1 d P D 1
H2AA H 0.9962 0.8305 0.0385 0.088 Uiso 0.50 1 calc PR D 1
C3A C 0.9688(6) 0.7653(8) 0.0126(10) 0.070(4) Uani 0.50 1 d P . 1
C4A C 0.9249(4) 0.7463(4) 0.0022(8) 0.073(3) Uani 0.50 1 d P D 1
H4AA H 0.9217 0.7149 -0.0154 0.088 Uiso 0.50 1 calc PR D 1
C5A C 0.8857(5) 0.7730(5) 0.0175(8) 0.087(4) Uani 0.50 1 d P D 1
H5AA H 0.8563 0.7578 0.0115 0.104 Uiso 0.50 1 calc PR D 1
N4B N 0.8975(5) 0.8049(5) 0.0005(11) 0.183(11) Uani 0.50 1 d PG E 2
C1B C 0.9383(7) 0.8298(4) 0.0235(12) 0.169(15) Uani 0.50 1 d PG E 2
H1BA H 0.9361 0.8618 0.0383 0.203 Uiso 0.50 1 calc PR E 2
C2B C 0.9824(5) 0.8069(6) 0.0244(12) 0.115(9) Uani 0.50 1 d PG E 2
H2BA H 1.0097 0.8235 0.0398 0.139 Uiso 0.50 1 calc PR E 2
C3B C 0.9858(4) 0.7591(6) 0.0024(10) 0.087(8) Uani 0.50 1 d PG . 2
C4B C 0.9450(5) 0.7342(3) -0.0206(9) 0.113(6) Uani 0.50 1 d PG . 2
H4BA H 0.9472 0.7022 -0.0354 0.135 Uiso 0.50 1 calc PR E 2
C5B C 0.9009(4) 0.7571(5) -0.0215(10) 0.127(7) Uani 0.50 1 d PG E 2
H5BA H 0.8736 0.7405 -0.0369 0.153 Uiso 0.50 1 calc PR E 2
O2W O 0.7277(2) 0.7963(2) -0.6711(3) 0.184(2) Uani 1 1 d . . .
H2WA H 0.7427 0.7745 -0.6463 0.220 Uiso 1 1 d R . .
H2WB H 0.7007 0.7833 -0.6624 0.220 Uiso 1 1 d R . .
O4W O 0.8053(5) 0.8005(7) 0.0890(9) 0.139(7) Uani 0.25 1 d P . .
H4W H 0.7792 0.7928 0.1114 0.166 Uiso 0.50 1 d PR . .

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 0.0505(3) 0.0568(3) 0.0887(4) -0.0102(3) 0.0108(3) -0.0103(2)
N1 0.0561(19) 0.0531(18) 0.096(3) -0.0018(17) 0.0019(17) -0.0063(14)
N2 0.110(4) 0.089(4) 0.205(7) -0.021(4) -0.002(4) -0.039(3)
N3 0.0490(17) 0.063(2) 0.085(2) -0.0057(17) 0.0065(16) -0.0131(15)
C1 0.064(3) 0.065(3) 0.157(5) 0.012(3) -0.029(3) -0.006(2)
C2 0.075(3) 0.056(2) 0.164(5) 0.012(3) -0.030(3) -0.004(2)
C3 0.059(2) 0.054(2) 0.092(3) -0.002(2) -0.004(2) -0.0038(18)
C4 0.057(2) 0.057(2) 0.124(4) 0.004(2) -0.013(2) -0.0008(18)
C5 0.062(3) 0.050(2) 0.126(4) 0.005(2) -0.005(3) -0.0011(19)
C6 0.109(5) 0.065(3) 0.172(6) 0.010(3) 0.015(4) -0.020(3)
C7 0.088(3) 0.065(3) 0.132(4) 0.005(3) -0.003(3) -0.013(2)
C8 0.064(2) 0.055(2) 0.110(4) -0.005(2) -0.001(2) -0.0058(19)
C9 0.088(3) 0.077(3) 0.131(4) -0.005(3) -0.026(3) -0.016(3)
C10 0.103(4) 0.110(5) 0.178(7) -0.025(5) -0.035(4) -0.031(4)
C11 0.070(3) 0.072(3) 0.147(5) 0.035(3) -0.020(3) -0.014(2)
C12 0.056(2) 0.080(3) 0.158(5) 0.039(3) -0.026(3) -0.017(2)
C13 0.049(2) 0.060(2) 0.073(2) -0.0036(19) 0.0010(18) -0.0111(16)
C14 0.050(2) 0.053(2) 0.152(5) -0.012(3) 0.000(2) -0.0025(18)
C15 0.042(2) 0.060(2) 0.155(5) -0.014(3) 0.001(2) -0.0001(18)
O1 0.069(5) 0.090(6) 0.108(7) -0.022(5) 0.034(5) -0.010(4)
O2 0.091(6) 0.109(7) 0.089(6) -0.030(6) 0.036(6) -0.029(5)
O3 0.063(4) 0.043(3) 0.066(6) 0.007(3) -0.011(3) -0.014(3)
O4 0.052(3) 0.058(3) 0.054(3) -0.007(2) -0.006(2) -0.003(2)
O5 0.097(6) 0.155(8) 0.092(6) 0.049(6) 0.040(5) 0.071(6)
C16 0.10(2) 0.11(2) 0.15(2) -0.077(19) 0.076(19) -0.067(18)
C23 0.069(6) 0.062(5) 0.048(7) 0.013(5) 0.011(5) 0.027(5)
C27 0.047(7) 0.088(12) 0.101(10) 0.034(8) 0.033(6) 0.013(7)
C26 0.084(10) 0.113(12) 0.076(9) 0.036(8) -0.006(7) 0.024(8)
C25 0.068(9) 0.069(8) 0.101(8) 0.044(6) 0.031(6) 0.005(6)
C24 0.049(7) 0.030(5) 0.100(9) -0.019(5) 0.014(6) -0.006(4)
C29 0.117(10) 0.083(8) 0.050(8) 0.004(7) 0.010(8) 0.019(7)
C28 0.136(12) 0.096(12) 0.040(7) 0.034(6) 0.032(7) 0.039(9)
C20 0.071(6) 0.100(8) 0.077(6) 0.021(6) 0.028(5) 0.012(6)
C19 0.091(8) 0.105(9) 0.095(8) 0.024(7) 0.026(6) 0.024(7)
C18 0.080(9) 0.119(11) 0.063(6) 0.035(6) 0.007(6) 0.011(9)
C17 0.048(6) 0.088(8) 0.065(7) 0.020(6) 0.013(6) -0.010(5)
C22 0.098(8) 0.079(8) 0.069(7) 0.021(6) 0.020(6) -0.002(6)
C21 0.084(8) 0.108(10) 0.103(9) 0.048(7) 0.053(6) 0.033(7)
O1W 0.082(5) 0.100(5) 0.266(11) -0.013(7) -0.021(6) -0.003(4)
O3W 0.100(6) 0.091(5) 0.237(11) -0.016(6) -0.064(7) -0.008(4)
O5W 0.126(13) 0.136(14) 0.096(11) 0.013(9) -0.002(9) -0.065(12)
O1' 0.065(6) 0.061(5) 0.055(5) 0.014(4) 0.003(4) 0.010(4)
O2' 0.077(4) 0.100(5) 0.072(5) 0.012(4) 0.011(3) 0.033(4)
O3' 0.240(15) 0.167(11) 0.151(9) 0.046(8) 0.025(10) 0.077(11)
O4' 0.29(3) 0.33(3) 0.059(10) 0.047(13) 0.027(13) 0.25(2)
O5' 0.133(7) 0.091(5) 0.101(6) 0.034(5) 0.055(5) 0.042(5)
C16' 0.052(6) 0.062(9) 0.090(8) 0.008(6) -0.005(6) -0.009(5)
C23' 0.060(9) 0.097(12) 0.59(6) -0.09(3) 0.08(2) -0.002(8)
C27' 0.074(12) 0.065(7) 0.18(2) -0.014(12) 0.062(12) -0.005(8)
C26' 0.084(12) 0.088(12) 0.21(2) -0.053(16) 0.035(14) -0.001(9)
C25' 0.058(9) 0.090(14) 0.100(10) -0.050(8) -0.008(7) 0.003(9)
C24' 0.067(7) 0.057(6) 0.061(8) 0.017(6) 0.025(6) 0.016(5)
C29' 0.075(6) 0.062(7) 0.058(9) 0.012(6) -0.004(7) 0.006(5)
C28' 0.122(12) 0.078(9) 0.056(7) 0.039(6) 0.041(7) 0.038(7)
C20' 0.075(7) 0.082(7) 0.085(7) 0.020(6) 0.019(5) 0.006(5)
C19' 0.076(6) 0.095(8) 0.093(8) 0.027(7) 0.023(5) 0.031(6)
C18' 0.063(6) 0.093(9) 0.094(8) 0.033(6) 0.013(5) 0.028(6)
C17' 0.052(6) 0.070(6) 0.056(5) 0.025(5) -0.008(5) 0.012(5)
C22' 0.053(5) 0.081(7) 0.095(10) 0.049(7) 0.030(6) 0.022(5)
C21' 0.091(8) 0.094(9) 0.071(7) 0.038(6) 0.030(6) 0.020(7)
O1W' 0.060(3) 0.052(3) 0.073(3) 0.015(2) -0.009(3) -0.008(2)
N4A 0.101(8) 0.082(7) 0.093(6) 0.003(5) -0.021(5) 0.011(6)
C1A 0.093(10) 0.083(9) 0.077(7) 0.003(6) -0.003(7) -0.006(8)
C2A 0.068(9) 0.072(8) 0.081(8) -0.012(7) 0.005(6) -0.021(7)
C3A 0.077(10) 0.063(6) 0.069(6) -0.019(5) 0.019(6) -0.027(7)
C4A 0.072(9) 0.057(6) 0.090(8) -0.014(6) -0.018(7) -0.007(6)
C5A 0.085(8) 0.082(9) 0.093(9) -0.021(6) -0.027(6) 0.007(7)
N4B 0.132(15) 0.101(12) 0.32(3) 0.023(16) -0.096(17) 0.021(11)
C1B 0.109(18) 0.093(15) 0.31(4) 0.052(17) -0.08(2) -0.016(12)
C2B 0.076(11) 0.088(11) 0.18(2) 0.033(12) -0.031(11) -0.012(8)
C3B 0.070(16) 0.084(19) 0.107(11) 0.041(12) -0.018(8) -0.034(12)
C4B 0.083(10) 0.082(9) 0.173(18) 0.024(9) -0.046(10) -0.003(7)
C5B 0.113(14) 0.082(10) 0.19(2) 0.018(11) -0.077(13) -0.015(9)
O2W 0.204(6) 0.160(5) 0.188(5) 0.018(4) -0.019(4) -0.004(4)
O4W 0.071(9) 0.25(2) 0.098(11) -0.015(12) -0.015(8) 0.020(11)

_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 1.910(8) . ?
Co1 O1 2.004(9) . ?
Co1 O4' 2.049(18) 4_465 ?
Co1 O1' 2.054(11) . ?
Co1 O3 2.071(11) 4_465 ?
Co1 N1 2.142(3) . ?
Co1 N3 2.157(3) . ?
Co1 O4 2.177(5) 4_465 ?
Co1 O1W' 2.221(5) . ?
Co1 O2 2.342(11) . ?
N1 C5 1.315(5) . ?
N1 C1 1.323(5) . ?
N2 C10 1.299(8) . ?
N2 C6 1.311(8) . ?
N3 C15 1.304(5) . ?
N3 C11 1.330(5) . ?
C1 C2 1.369(6) . ?
C2 C3 1.371(6) . ?
C3 C4 1.373(5) . ?
C3 C8 1.486(5) . ?
C4 C5 1.381(6) . ?
C6 C7 1.385(7) . ?
C7 C8 1.392(6) . ?
C8 C9 1.365(6) . ?
C9 C10 1.398(7) . ?
C11 C12 1.374(6) . ?
C12 C13 1.377(6) . ?
C13 C14 1.364(5) . ?
C13 C13 1.496(7) 6_564 ?
C14 C15 1.374(6) . ?
O1 C16 1.302(9) . ?
O2 C16 1.234(9) . ?
O3 C23 1.247(17) . ?
O3 Co1 2.071(11) 3_654 ?
O4 C23 1.345(15) . ?
O4 O1W 1.786(13) 3_654 ?
O4 Co1 2.177(5) 3_654 ?
O5 C20 1.344(9) . ?
O5 C27 1.419(10) . ?
C16 C17 1.466(9) . ?
C23 C24 1.445(9) . ?
C27 C26 1.3900 . ?
C27 C28 1.3900 . ?
C26 C25 1.3900 . ?
C25 C24 1.3900 . ?
C24 C29 1.3900 . ?
C29 C28 1.3900 . ?
C20 C19 1.3900 . ?
C20 C21 1.3900 . ?
C19 C18 1.3900 . ?
C18 C17 1.3900 . ?
C17 C22 1.3900 . ?
C22 C21 1.3900 . ?
O1W O4 1.786(13) 4_465 ?
O3W O5W 1.502(19) 4_465 ?
O5W O3W 1.502(19) 3_654 ?
O1' C16' 1.23(2) . ?
O2' C16' 1.225(16) . ?
O3' C23' 1.332(10) . ?
O4' C23' 1.36(3) . ?
O4' Co1 2.049(18) 3_654 ?
O5' C20' 1.383(10) . ?
O5' C27' 1.464(15) . ?
C16' C17' 1.475(9) . ?
C23' C24' 1.496(8) . ?
C27' C26' 1.3900 . ?
C27' C28' 1.3900 . ?
C26' C25' 1.3900 . ?
C25' C24' 1.3900 . ?
C24' C29' 1.3900 . ?
C29' C28' 1.3900 . ?
C20' C19' 1.3900 . ?
C20' C21' 1.3900 . ?
C19' C18' 1.3900 . ?
C18' C17' 1.3900 . ?
C17' C22' 1.3900 . ?
C22' C21' 1.3900 . ?
N4A C1A 1.260(18) . ?
N4A C5A 1.311(17) . ?
C1A C2A 1.35(2) . ?
C2A C3A 1.39(2) . ?
C3A C4A 1.35(2) . ?
C3A C3A 1.94(4) 6_664 ?
C4A C5A 1.353(18) . ?
N4B C1B 1.3900 . ?
N4B C5B 1.3900 . ?
C1B C2B 1.3900 . ?
C2B C3B 1.3900 . ?
C3B C3B 0.94(2) 6_664 ?
C3B C4B 1.3900 . ?
C3B C4B 1.98(2) 6_664 ?
C4B C5B 1.3900 . ?
C4B C3B 1.98(3) 6_664 ?

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 O1 107.2(5) . . ?
O1W Co1 O4' 95.0(9) . 4_465 ?
O1 Co1 O4' 157.7(9) . 4_465 ?
O1W Co1 O1' 130.9(5) . . ?
O1 Co1 O1' 23.6(3) . . ?
O4' Co1 O1' 134.1(9) 4_465 . ?
O1W Co1 O3 112.6(4) . 4_465 ?
O1 Co1 O3 140.1(4) . 4_465 ?
O4' Co1 O3 17.6(8) 4_465 4_465 ?
O1' Co1 O3 116.5(3) . 4_465 ?
O1W Co1 N1 90.2(2) . . ?
O1 Co1 N1 91.5(2) . . ?
O4' Co1 N1 88.4(5) 4_465 . ?
O1' Co1 N1 91.9(3) . . ?
O3 Co1 N1 89.6(3) 4_465 . ?
O1W Co1 N3 88.3(2) . . ?
O1 Co1 N3 94.3(2) . . ?
O4' Co1 N3 86.1(5) 4_465 . ?
O1' Co1 N3 93.3(3) . . ?
O3 Co1 N3 85.8(3) 4_465 . ?
N1 Co1 N3 174.20(13) . . ?
O1W Co1 O4 51.3(4) . 4_465 ?
O1 Co1 O4 158.5(3) . 4_465 ?
O4' Co1 O4 43.7(8) 4_465 4_465 ?
O1' Co1 O4 177.8(3) . 4_465 ?
O3 Co1 O4 61.3(2) 4_465 4_465 ?
N1 Co1 O4 88.10(16) . 4_465 ?
N3 Co1 O4 86.61(16) . 4_465 ?
O1W Co1 O1W' 42.9(4) . . ?
O1 Co1 O1W' 64.4(3) . . ?
O4' Co1 O1W' 137.9(8) 4_465 . ?
O1' Co1 O1W' 88.0(3) . . ?
O3 Co1 O1W' 155.3(3) 4_465 . ?
N1 Co1 O1W' 92.73(15) . . ?
N3 Co1 O1W' 90.03(15) . . ?
O4 Co1 O1W' 94.2(2) 4_465 . ?
O1W Co1 O2 165.0(5) . . ?
O1 Co1 O2 57.7(3) . . ?
O4' Co1 O2 100.0(9) 4_465 . ?
O1' Co1 O2 34.1(3) . . ?
O3 Co1 O2 82.4(3) 4_465 . ?
N1 Co1 O2 90.5(2) . . ?
N3 Co1 O2 92.4(2) . . ?
O4 Co1 O2 143.7(3) 4_465 . ?
O1W' Co1 O2 122.1(3) . . ?
C5 N1 C1 115.5(3) . . ?
C5 N1 Co1 123.4(3) . . ?
C1 N1 Co1 121.0(3) . . ?
C10 N2 C6 115.3(5) . . ?
C15 N3 C11 116.3(3) . . ?
C15 N3 Co1 121.0(3) . . ?
C11 N3 Co1 122.5(3) . . ?
N1 C1 C2 123.8(4) . . ?
C1 C2 C3 120.5(4) . . ?
C2 C3 C4 116.1(4) . . ?
C2 C3 C8 120.3(4) . . ?
C4 C3 C8 123.5(4) . . ?
C3 C4 C5 119.3(4) . . ?
N1 C5 C4 124.7(4) . . ?
N2 C6 C7 125.1(6) . . ?
C6 C7 C8 118.7(5) . . ?
C9 C8 C7 116.7(4) . . ?
C9 C8 C3 122.7(4) . . ?
C7 C8 C3 120.6(4) . . ?
C8 C9 C10 118.8(6) . . ?
N2 C10 C9 125.4(6) . . ?
N3 C11 C12 123.2(4) . . ?
C11 C12 C13 120.0(4) . . ?
C14 C13 C12 116.2(4) . . ?
C14 C13 C13 122.2(4) . 6_564 ?
C12 C13 C13 121.6(4) . 6_564 ?
C13 C14 C15 120.0(4) . . ?
N3 C15 C14 124.3(4) . . ?
C16 O1 Co1 101.4(8) . . ?
C16 O2 Co1 87.3(8) . . ?
C23 O3 Co1 95.9(6) . 3_654 ?
C23 O4 O1W 144.1(6) . 3_654 ?
C23 O4 Co1 88.3(5) . 3_654 ?
O1W O4 Co1 56.6(3) 3_654 3_654 ?
C20 O5 C27 118.1(8) . . ?
O2 C16 O1 113.4(11) . . ?
O2 C16 C17 126.3(11) . . ?
O1 C16 C17 120.3(10) . . ?
O3 C23 O4 113.5(8) . . ?
O3 C23 C24 121.8(9) . . ?
O4 C23 C24 124.5(10) . . ?
C26 C27 C28 120.0 . . ?
C26 C27 O5 140.3(10) . . ?
C28 C27 O5 99.3(10) . . ?
C27 C26 C25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C29 C24 C25 120.0 . . ?
C29 C24 C23 126.9(9) . . ?
C25 C24 C23 113.1(9) . . ?
C24 C29 C28 120.0 . . ?
C29 C28 C27 120.0 . . ?
O5 C20 C19 117.1(7) . . ?
O5 C20 C21 122.9(6) . . ?
C19 C20 C21 120.0 . . ?
C18 C19 C20 120.0 . . ?
C17 C18 C19 120.0 . . ?
C18 C17 C22 120.0 . . ?
C18 C17 C16 117.9(8) . . ?
C22 C17 C16 121.4(8) . . ?
C21 C22 C17 120.0 . . ?
C22 C21 C20 120.0 . . ?
O4 O1W Co1 72.1(4) 4_465 . ?
C16' O1' Co1 128.3(7) . . ?
C23' O4' Co1 140.4(18) . 3_654 ?
C20' O5' C27' 115.6(8) . . ?
O2' C16' O1' 124.2(11) . . ?
O2' C16' C17' 118.4(11) . . ?
O1' C16' C17' 117.3(10) . . ?
O3' C23' O4' 137.4(14) . . ?
O3' C23' C24' 109.3(14) . . ?
O4' C23' C24' 113.3(14) . . ?
C26' C27' C28' 120.0 . . ?
C26' C27' O5' 144.1(13) . . ?
C28' C27' O5' 94.6(14) . . ?
C25' C26' C27' 120.0 . . ?
C26' C25' C24' 120.0 . . ?
C25' C24' C29' 120.0 . . ?
C25' C24' C23' 104.3(15) . . ?
C29' C24' C23' 135.6(14) . . ?
C24' C29' C28' 120.0 . . ?
C29' C28' C27' 120.0 . . ?
O5' C20' C19' 114.5(6) . . ?
O5' C20' C21' 125.5(6) . . ?
C19' C20' C21' 120.0 . . ?
C20' C19' C18' 120.0 . . ?
C17' C18' C19' 120.0 . . ?
C18' C17' C22' 120.0 . . ?
C18' C17' C16' 122.1(7) . . ?
C22' C17' C16' 117.7(8) . . ?
C17' C22' C21' 120.0 . . ?
C22' C21' C20' 120.0 . . ?
C1A N4A C5A 111.9(13) . . ?
N4A C1A C2A 127.5(15) . . ?
C1A C2A C3A 120.1(14) . . ?
C4A C3A C2A 113.2(16) . . ?
C4A C3A C3A 130(2) . 6_664 ?
C2A C3A C3A 116.5(17) . 6_664 ?
C3A C4A C5A 119.7(12) . . ?
N4A C5A C4A 127.3(13) . . ?
C1B N4B C5B 120.0 . . ?
C2B C1B N4B 120.0 . . ?
C1B C2B C3B 120.0 . . ?
C3B C3B C4B 115(3) 6_664 . ?
C3B C3B C2B 125(3) 6_664 . ?
C4B C3B C2B 120.0 . . ?
C3B C3B C4B 39.4(11) 6_664 6_664 ?
C4B C3B C4B 142.5(13) . 6_664 ?
C2B C3B C4B 91.5(18) . 6_664 ?
C3B C4B C5B 120.0 . . ?
C3B C4B C3B 25.5(12) . 6_664 ?
C5B C4B C3B 145.5(12) . 6_664 ?
C4B C5B N4B 120.0 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.068