####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_audit_block_doi                 10.5517/ccyqfln
_database_code_depnum_ccdc_archive 'CCDC 885502'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/ic301784m 2012
_audit_update_record             
;
2012-06-07 deposited with the CCDC.
2018-09-02 downloaded from the CCDC.
;
#TrackingRef '1 Co2Gd2final.cif'

#==========================================================================

_audit_creation_method           SHELXL-97
_audit_creation_date             '9 November 2005'


_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H70 Co2 Gd2 N4 O27'
_chemical_formula_weight         1543.40

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I41/a

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

_cell_length_a                   41.177(3)
_cell_length_b                   41.177(3)
_cell_length_c                   16.114(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     27323(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    45309
_cell_measurement_theta_min      0.70
_cell_measurement_theta_max      27.50

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             12320
_exptl_absorpt_coefficient_mu    2.468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71090
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         '3BM1 dipole'
_diffrn_radiation_monochromator  'double crystal'
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       'scans in phi'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45309
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0834
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         0.70
_diffrn_reflns_theta_max         27.50
_reflns_number_total             15590
_reflns_number_gt                11261
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Blu-Ice (McPhillips et al, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The crystal was run on the Australian synchrotron in which we were
restricted to only one 360 degree phi scan. The compound was merohedrally
twinned and was solved using the appropriate twin command.
The asymmetric unit contains half of each cluster, with both lying
upon an inversion centre. The free alcohol arms of the teaH ligands are all
disordered over two positions. It was found that all the solvent molecules
assigned are set at half occupancy. Bond (DFIX) and thermal (ISOR, SIMU, DELU)
restraints are placed on these. All non H-atoms are refined anisotropically
and H-atoms are placed in calculated positions, except for those on solvent
water molecules which were left out. The large residual electron density
is found within 0.8 A of the Gd site.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0740P)²+131.4741P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15590
_refine_ls_number_parameters     783
_refine_ls_number_restraints     128
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1630
_refine_ls_wR_factor_gt          0.1388
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.298932(10) 0.246429(11) 0.77371(3) 0.02461(11) Uani 1 1 d . . .
Co1 Co 0.25388(4) 0.31303(3) 0.75831(8) 0.0243(3) Uani 1 1 d . . .
O1 O 0.25550(13) 0.27380(14) 0.6928(3) 0.0202(12) Uani 1 1 d . . .
N1 N 0.2518(2) 0.34976(17) 0.8381(5) 0.0341(18) Uani 1 1 d . . .
C1 C 0.2615(2) 0.2751(2) 0.6046(5) 0.0252(19) Uani 1 1 d . . .
H1A H 0.2631 0.2978 0.5870 0.038 Uiso 1 1 calc R . .
H1B H 0.2435 0.2646 0.5751 0.038 Uiso 1 1 calc R . .
H1C H 0.2818 0.2638 0.5919 0.038 Uiso 1 1 calc R . .
Gd2 Gd -0.001449(12) 0.549707(10) 1.00709(2) 0.02378(11) Uani 1 1 d . . .
Co2 Co 0.06316(3) 0.50208(4) 1.00308(9) 0.0227(2) Uani 1 1 d . . .
O2 O 0.22884(15) 0.33679(15) 0.6786(4) 0.0295(15) Uani 1 1 d . . .
N2 N 0.3404(2) 0.2526(3) 0.9516(6) 0.055(2) Uani 1 1 d . . .
C2 C 0.2040(2) 0.3277(2) 0.6402(6) 0.028(2) Uani 1 1 d . . .
O3 O 0.19141(16) 0.30019(16) 0.6426(4) 0.0340(16) Uani 1 1 d . . .
N3 N 0.10023(17) 0.5014(2) 1.0801(5) 0.0349(18) Uani 1 1 d . . .
C3 C 0.1883(2) 0.3533(2) 0.5873(5) 0.029(2) Uani 1 1 d . . .
O4 O 0.21696(15) 0.29590(15) 0.8088(4) 0.0277(15) Uani 1 1 d . . .
C4 C 0.1589(2) 0.3462(3) 0.5472(6) 0.040(3) Uani 1 1 d . . .
H4 H 0.1492 0.3254 0.5521 0.048 Uiso 1 1 calc R . .
O5 O 0.28002(15) 0.29270(14) 0.8373(4) 0.0260(14) Uani 1 1 d . . .
C5 C 0.1443(4) 0.3704(4) 0.5003(8) 0.067(5) Uani 1 1 d . . .
H5 H 0.1246 0.3657 0.4720 0.081 Uiso 1 1 calc R . .
O6 O 0.2503(5) 0.4386(4) 0.8124(12) 0.099(7) Uani 0.540(18) 1 d PDU A 1
H6A H 0.2500 0.4546 0.8449 0.119 Uiso 0.540(18) 1 calc PR A 1
C6 C 0.1577(4) 0.4013(3) 0.4934(8) 0.059(4) Uani 1 1 d . . .
H6 H 0.1475 0.4178 0.4611 0.071 Uiso 1 1 calc R . .
O7 O 0.29046(15) 0.33161(14) 0.7001(4) 0.0320(15) Uani 1 1 d . . .
C7 C 0.1857(3) 0.4069(3) 0.5346(8) 0.058(4) Uani 1 1 d . . .
H7 H 0.1950 0.4280 0.5315 0.069 Uiso 1 1 calc R . .
O8 O 0.32445(15) 0.28852(15) 0.6989(4) 0.0350(16) Uani 1 1 d . . .
C8 C 0.2017(3) 0.3832(2) 0.5819(6) 0.036(2) Uani 1 1 d . . .
H8 H 0.2215 0.3880 0.6095 0.043 Uiso 1 1 calc R . .
O9 O 0.34395(16) 0.25831(17) 0.8719(4) 0.0417(18) Uani 1 1 d . . .
C9 C 0.2079(4) 0.3123(3) 0.8820(8) 0.074(4) Uani 1 1 d . . .
H9A H 0.2178 0.3016 0.9307 0.089 Uiso 1 1 calc R . .
H9B H 0.1840 0.3116 0.8885 0.089 Uiso 1 1 calc R . .
O10 O 0.3125(2) 0.2489(3) 0.9825(6) 0.076(2) Uani 1 1 d . . .
C10 C 0.2191(4) 0.3470(3) 0.8775(9) 0.070(4) Uani 1 1 d . . .
H10A H 0.2032 0.3599 0.8451 0.084 Uiso 1 1 calc R . .
H10B H 0.2199 0.3562 0.9343 0.084 Uiso 1 1 calc R . .
O11 O 0.3641(2) 0.2493(4) 0.9986(5) 0.079(3) Uani 1 1 d . . .
C11 C 0.2791(4) 0.3455(4) 0.8949(10) 0.086(5) Uani 1 1 d U . .
H11A H 0.2957 0.3622 0.8819 0.103 Uiso 1 1 calc R . .
H11B H 0.2714 0.3496 0.9522 0.103 Uiso 1 1 calc R . .
O12 O 0.34909(17) 0.22709(17) 0.7118(5) 0.0452(19) Uani 1 1 d D . .
C12 C 0.2943(3) 0.3144(2) 0.8930(7) 0.041(3) Uani 1 1 d . . .
H12A H 0.3174 0.3172 0.8779 0.050 Uiso 1 1 calc R . .
H12B H 0.2935 0.3049 0.9494 0.050 Uiso 1 1 calc R . .
O13 O 0.02282(13) 0.50170(15) 0.9406(3) 0.0226(12) Uani 1 1 d . . .
C13 C 0.2543(4) 0.3822(2) 0.7983(7) 0.059(3) Uani 1 1 d . A .
H13A H 0.2357 0.3849 0.7598 0.071 Uiso 1 1 calc R . .
H13B H 0.2744 0.3829 0.7647 0.071 Uiso 1 1 calc R . .
O14 O 0.08461(13) 0.47273(16) 0.9289(4) 0.0285(14) Uani 1 1 d . . .
C14 C 0.2546(4) 0.4105(3) 0.8574(9) 0.080(4) Uani 1 1 d DU . .
H14A H 0.2369 0.4082 0.8986 0.096 Uiso 1 1 calc R A 1
H14B H 0.2755 0.4113 0.8875 0.096 Uiso 1 1 calc R A 1
O15 O 0.04485(15) 0.43644(15) 0.9033(4) 0.0304(15) Uani 1 1 d . . .
C15 C 0.3151(2) 0.3172(2) 0.6763(6) 0.031(2) Uani 1 1 d . . .
O16 O 0.04586(14) 0.46768(15) 1.0660(4) 0.0260(14) Uani 1 1 d . . .
C16 C 0.3366(2) 0.3340(2) 0.6146(6) 0.036(2) Uani 1 1 d . . .
O17 O 0.04367(14) 0.53178(16) 1.0762(4) 0.0272(15) Uani 1 1 d . . .
C17 C 0.3253(3) 0.3607(3) 0.5732(6) 0.050(3) Uani 1 1 d . . .
H17 H 0.3040 0.3682 0.5857 0.060 Uiso 1 1 calc R . .
C18 C 0.3428(4) 0.3774(4) 0.5148(8) 0.063(4) Uani 1 1 d . . .
H18 H 0.3343 0.3960 0.4877 0.076 Uiso 1 1 calc R . .
O19 O 0.08243(14) 0.53492(15) 0.9362(4) 0.0291(14) Uani 1 1 d . . .
C19 C 0.3734(5) 0.3659(4) 0.4971(10) 0.095(7) Uani 1 1 d . . .
H19 H 0.3866 0.3770 0.4580 0.114 Uiso 1 1 calc R . .
O20 O 0.04116(16) 0.57024(15) 0.9228(4) 0.0350(16) Uani 1 1 d . . .
C20 C 0.3857(3) 0.3370(3) 0.5376(8) 0.065(4) Uani 1 1 d . . .
H20 H 0.4066 0.3288 0.5245 0.078 Uiso 1 1 calc R . .
O21 O 0.01369(18) 0.59667(16) 1.0913(5) 0.0455(19) Uani 1 1 d D . .
C21 C 0.3664(3) 0.3219(3) 0.5952(8) 0.053(3) Uani 1 1 d . . .
H21 H 0.3739 0.3027 0.6219 0.063 Uiso 1 1 calc R . .
O22 O -0.02047(19) 0.59697(18) 0.9299(4) 0.054(2) Uani 1 1 d D . .
C22 C 0.3677(4) 0.1990(4) 0.7303(11) 0.108(7) Uani 1 1 d . . .
H22A H 0.3909 0.2044 0.7286 0.162 Uiso 1 1 calc R . .
H22B H 0.3631 0.1820 0.6893 0.162 Uiso 1 1 calc R . .
H22C H 0.3620 0.1911 0.7858 0.162 Uiso 1 1 calc R . .
C23 C 0.0231(2) 0.5043(2) 0.8508(5) 0.028(2) Uani 1 1 d . . .
H23A H 0.0148 0.5256 0.8342 0.042 Uiso 1 1 calc R . .
H23B H 0.0094 0.4872 0.8269 0.042 Uiso 1 1 calc R . .
H23C H 0.0454 0.5018 0.8305 0.042 Uiso 1 1 calc R . .
C24 C 0.0734(2) 0.4469(2) 0.8952(6) 0.026(2) Uani 1 1 d . . .
C25 C 0.0964(2) 0.4290(2) 0.8406(6) 0.027(2) Uani 1 1 d . . .
C26 C 0.0851(3) 0.4026(3) 0.7994(6) 0.043(3) Uani 1 1 d . . .
H26 H 0.0631 0.3961 0.8046 0.052 Uiso 1 1 calc R . .
C27 C 0.1069(4) 0.3852(3) 0.7487(7) 0.055(4) Uani 1 1 d . . .
H27 H 0.1000 0.3662 0.7202 0.066 Uiso 1 1 calc R . .
C28 C 0.1384(4) 0.3961(4) 0.7411(8) 0.060(4) Uani 1 1 d U . .
H28 H 0.1529 0.3847 0.7057 0.072 Uiso 1 1 calc R . .
C29 C 0.1493(3) 0.4222(3) 0.7817(8) 0.054(3) Uani 1 1 d . . .
H29 H 0.1711 0.4291 0.7751 0.065 Uiso 1 1 calc R . .
C30 C 0.1282(2) 0.4393(2) 0.8341(6) 0.037(2) Uani 1 1 d . . .
H30 H 0.1356 0.4576 0.8645 0.044 Uiso 1 1 calc R . .
C31 C 0.0626(4) 0.4627(4) 1.1410(10) 0.080(4) Uani 1 1 d U . .
H31A H 0.0619 0.4393 1.1555 0.096 Uiso 1 1 calc R . .
H31B H 0.0516 0.4749 1.1858 0.096 Uiso 1 1 calc R . .
C32 C 0.0966(3) 0.4731(3) 1.1356(9) 0.066(4) Uani 1 1 d . . .
H32A H 0.1100 0.4550 1.1146 0.079 Uiso 1 1 calc R . .
H32B H 0.1045 0.4789 1.1918 0.079 Uiso 1 1 calc R . .
C33 C 0.0971(3) 0.5331(4) 1.1267(9) 0.078(5) Uani 1 1 d . . .
H33A H 0.1071 0.5305 1.1822 0.094 Uiso 1 1 calc R . .
H33B H 0.1095 0.5500 1.0967 0.094 Uiso 1 1 calc R . .
C34 C 0.0648(3) 0.5440(4) 1.1369(9) 0.072(5) Uani 1 1 d . . .
H34A H 0.0569 0.5373 1.1923 0.087 Uiso 1 1 calc R . .
H34B H 0.0644 0.5680 1.1348 0.087 Uiso 1 1 calc R . .
C35 C 0.1323(2) 0.5014(4) 1.0361(7) 0.062(4) Uani 1 1 d . . .
H35A H 0.1319 0.5190 0.9945 0.075 Uiso 1 1 calc R . .
H35B H 0.1341 0.4807 1.0053 0.075 Uiso 1 1 calc R . .
H36 H 0.359(3) 0.238(3) 0.670(5) 0.075 Uiso 1 1 d D . .
C37 C 0.0689(2) 0.5602(2) 0.9077(6) 0.030(2) Uani 1 1 d . . .
C38 C 0.0890(3) 0.5796(3) 0.8487(6) 0.038(3) Uani 1 1 d . . .
C39 C 0.1202(3) 0.5703(3) 0.8294(7) 0.050(3) Uani 1 1 d . . .
H39 H 0.1292 0.5513 0.8536 0.060 Uiso 1 1 calc R . .
C40 C 0.1390(4) 0.5891(4) 0.7737(10) 0.078(5) Uani 1 1 d . . .
H40 H 0.1607 0.5831 0.7608 0.094 Uiso 1 1 calc R . .
C41 C 0.1251(5) 0.6159(4) 0.7390(10) 0.084(6) Uani 1 1 d . . .
H41 H 0.1375 0.6288 0.7018 0.101 Uiso 1 1 calc R . .
C42 C 0.0940(4) 0.6248(3) 0.7560(7) 0.056(4) Uani 1 1 d . . .
H42 H 0.0849 0.6435 0.7305 0.067 Uiso 1 1 calc R . .
C43 C 0.0757(3) 0.6067(3) 0.8101(7) 0.047(3) Uani 1 1 d . . .
H43 H 0.0539 0.6127 0.8212 0.056 Uiso 1 1 calc R . .
C44 C 0.0354(4) 0.6222(3) 1.0743(10) 0.085(5) Uani 1 1 d . . .
H44A H 0.0318 0.6301 1.0177 0.127 Uiso 1 1 calc R . .
H44B H 0.0578 0.6144 1.0797 0.127 Uiso 1 1 calc R . .
H44C H 0.0317 0.6400 1.1137 0.127 Uiso 1 1 calc R . .
C45 C -0.0479(4) 0.6158(4) 0.9477(11) 0.106(7) Uani 1 1 d . . .
H45A H -0.0669 0.6017 0.9531 0.159 Uiso 1 1 calc R . .
H45B H -0.0515 0.6314 0.9027 0.159 Uiso 1 1 calc R . .
H45C H -0.0445 0.6276 0.9999 0.159 Uiso 1 1 calc R . .
O6' O 0.2239(5) 0.4198(7) 0.8829(19) 0.125(9) Uani 0.460(18) 1 d PDU A 2
H6' H 0.2129 0.4255 0.8414 0.150 Uiso 0.460(18) 1 calc PR A 2
H21A H 0.007(4) 0.610(4) 1.133(8) 0.150 Uiso 1 1 d D . .
H43A H -0.0155 0.5985 0.8728 0.150 Uiso 1 1 d D . .
O1S O -0.0037(3) 0.6353(3) 0.8025(6) 0.094(3) Uani 1 1 d . . .
N1S N 0.0010(4) 0.6192(4) 0.7382(7) 0.081(4) Uani 1 1 d . . .
C1S C 0.2626(7) 0.4475(7) 0.6218(19) 0.078(8) Uani 0.50 1 d PU B 5
H1S1 H 0.2768 0.4665 0.6203 0.118 Uiso 0.50 1 calc PR B 5
H1S2 H 0.2574 0.4407 0.5650 0.118 Uiso 0.50 1 calc PR B 5
H1S3 H 0.2736 0.4297 0.6508 0.118 Uiso 0.50 1 calc PR B 5
O2S O -0.0012(4) 0.5902(3) 0.7353(7) 0.104(4) Uani 1 1 d . . .
C2S C -0.0422(8) 0.3033(8) 1.107(2) 0.093(10) Uani 0.50 1 d PU . .
H2S1 H -0.0489 0.3246 1.0860 0.139 Uiso 0.50 1 calc PR . .
H2S2 H -0.0600 0.2877 1.1000 0.139 Uiso 0.50 1 calc PR . .
H2S3 H -0.0232 0.2958 1.0757 0.139 Uiso 0.50 1 calc PR . .
O3S O 0.0065(3) 0.6361(3) 0.6704(6) 0.096(3) Uani 1 1 d . . .
O4S O 0.1975(7) 0.5061(8) 0.850(2) 0.160(11) Uani 0.50 1 d PU . .
O5S O 0.2345(7) 0.4552(7) 0.663(2) 0.128(9) Uani 0.50 1 d PU B 5
H5S H 0.2261 0.4382 0.6818 0.153 Uiso 0.50 1 calc PR B 5
O6S O -0.0338(8) 0.3059(9) 1.195(2) 0.176(13) Uani 0.50 1 d PU . .
H6S H -0.0328 0.2878 1.2158 0.212 Uiso 0.50 1 d P . .
O7S O 0.2555(8) 0.4600(8) 0.543(2) 0.166(12) Uani 0.50 1 d PU C 6
C36 C 0.1630(3) 0.5053(4) 1.0877(10) 0.087(4) Uani 1 1 d U . .
H36A H 0.1822 0.5049 1.0507 0.104 Uiso 1 1 calc R . .
H36B H 0.1626 0.5266 1.1161 0.104 Uiso 1 1 calc R . .
O18 O 0.1658(5) 0.4811(5) 1.1458(14) 0.203(7) Uani 1 1 d U . .
H18A H 0.1733 0.4870 1.1862 0.243 Uiso 1 1 d . . .


_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
Gd1 O4 2.288(6) 13_556 ?
Gd1 O5 2.299(6) . ?
Gd1 O8 2.358(6) . ?
Gd1 O3 2.379(7) 13_556 ?
Gd1 O12 2.428(7) . ?
Gd1 O1 2.451(5) 13_556 ?
Gd1 O1 2.483(5) . ?
Gd1 O9 2.486(6) . ?
Gd1 Co1 3.3151(13) 13_556 ?
Co1 O4 1.863(6) . ?
Co1 O5 1.866(6) . ?
Co1 O2 1.916(6) . ?
Co1 O1 1.931(6) . ?
Co1 O7 1.933(6) . ?
Co1 N1 1.987(7) . ?
Co1 Gd1 3.3150(13) 13_556 ?
O1 C1 1.443(9) . ?
O1 Gd1 2.452(5) 13_556 ?
N1 C11 1.462(16) . ?
N1 C13 1.486(12) . ?
N1 C10 1.494(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Gd2 O17 2.289(6) . ?
Gd2 O16 2.290(6) 9_567 ?
Gd2 O15 2.367(6) 9_567 ?
Gd2 O20 2.374(6) . ?
Gd2 O22 2.439(7) . ?
Gd2 O13 2.443(6) 9_567 ?
Gd2 O21 2.443(7) . ?
Gd2 O13 2.461(6) . ?
Gd2 Co2 3.3213(14) 9_567 ?
Co2 O17 1.878(6) . ?
Co2 O16 1.882(6) . ?
Co2 O19 1.903(6) . ?
Co2 O14 1.916(6) . ?
Co2 O13 1.943(5) . ?
Co2 N3 1.968(7) . ?
Co2 Gd2 3.3212(14) 9_567 ?
O2 C2 1.251(11) . ?
N2 O11 1.243(11) . ?
N2 O10 1.261(12) . ?
N2 O9 1.313(11) . ?
C2 O3 1.247(11) . ?
C2 C3 1.502(12) . ?
O3 Gd1 2.379(7) 13_556 ?
N3 C32 1.477(14) . ?
N3 C35 1.499(12) . ?
N3 C33 1.511(14) . ?
C3 C8 1.352(13) . ?
C3 C4 1.404(13) . ?
O4 C9 1.410(13) . ?
O4 Gd1 2.288(6) 13_556 ?
C4 C5 1.388(17) . ?
C4 H4 0.9500 . ?
O5 C12 1.397(11) . ?
C5 C6 1.39(2) . ?
C5 H5 0.9500 . ?
O6 C14 1.377(9) . ?
O6 H6A 0.8400 . ?
C6 C7 1.352(18) . ?
C6 H6 0.9500 . ?
O7 C15 1.235(11) . ?
C7 C8 1.404(14) . ?
C7 H7 0.9500 . ?
O8 C15 1.294(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.503(17) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.424(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
O12 C22 1.421(14) . ?
O12 H36 0.903(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O13 C23 1.451(9) . ?
O13 Gd2 2.443(6) 9_567 ?
C13 C14 1.505(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
O14 C24 1.281(11) . ?
C14 O6' 1.382(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O15 C24 1.259(10) . ?
O15 Gd2 2.367(6) 9_567 ?
C15 C16 1.502(12) . ?
O16 C31 1.406(14) . ?
O16 Gd2 2.290(6) 9_567 ?
C16 C21 1.359(15) . ?
C16 C17 1.371(15) . ?
O17 C34 1.401(12) . ?
C17 C18 1.371(16) . ?
C17 H17 0.9500 . ?
C18 C19 1.37(2) . ?
C18 H18 0.9500 . ?
O19 C37 1.267(11) . ?
C19 C20 1.45(2) . ?
C19 H19 0.9500 . ?
O20 C37 1.238(11) . ?
C20 C21 1.374(15) . ?
C20 H20 0.9500 . ?
O21 C44 1.408(13) . ?
O21 H21A 0.901(10) . ?
C21 H21 0.9500 . ?
O22 C45 1.401(14) . ?
O22 H43A 0.9455 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.490(12) . ?
C25 C26 1.353(14) . ?
C25 C30 1.377(13) . ?
C26 C27 1.411(15) . ?
C26 H26 0.9500 . ?
C27 C28 1.38(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.335(19) . ?
C28 H28 0.9500 . ?
C29 C30 1.401(15) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.466(17) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.415(15) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.523(16) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C37 C38 1.495(13) . ?
C38 C39 1.375(15) . ?
C38 C43 1.391(15) . ?
C39 C40 1.414(17) . ?
C39 H39 0.9500 . ?
C40 C41 1.37(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.36(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.370(14) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O6' H6' 0.8400 . ?
O1S N1S 1.246(14) . ?
N1S O2S 1.197(15) . ?
N1S O3S 1.316(15) . ?
C1S O5S 1.37(3) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S O6S 1.47(5) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
O5S H5S 0.8400 . ?
O6S H6S 0.8170 . ?
C36 O18 1.37(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O18 H18A 0.7595 . ?

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
O4 Gd1 O5 142.5(2) 13_556 . ?
O4 Gd1 O8 113.0(2) 13_556 . ?
O5 Gd1 O8 76.7(2) . . ?
O4 Gd1 O3 76.3(2) 13_556 13_556 ?
O5 Gd1 O3 118.2(2) . 13_556 ?
O8 Gd1 O3 143.9(2) . 13_556 ?
O4 Gd1 O12 75.8(2) 13_556 . ?
O5 Gd1 O12 138.0(2) . . ?
O8 Gd1 O12 69.6(2) . . ?
O3 Gd1 O12 80.0(2) 13_556 . ?
O4 Gd1 O1 66.9(2) 13_556 13_556 ?
O5 Gd1 O1 82.7(2) . 13_556 ?
O8 Gd1 O1 140.3(2) . 13_556 ?
O3 Gd1 O1 75.8(2) 13_556 13_556 ?
O12 Gd1 O1 139.2(2) . 13_556 ?
O4 Gd1 O1 80.5(2) 13_556 . ?
O5 Gd1 O1 67.30(19) . . ?
O8 Gd1 O1 73.7(2) . . ?
O3 Gd1 O1 141.6(2) 13_556 . ?
O12 Gd1 O1 123.1(2) . . ?
O1 Gd1 O1 67.1(2) 13_556 . ?
O4 Gd1 O9 137.2(2) 13_556 . ?
O5 Gd1 O9 78.8(2) . . ?
O8 Gd1 O9 81.3(2) . . ?
O3 Gd1 O9 70.9(2) 13_556 . ?
O12 Gd1 O9 72.1(3) . . ?
O1 Gd1 O9 127.5(2) 13_556 . ?
O1 Gd1 O9 141.4(2) . . ?
O4 Gd1 Co1 32.78(15) 13_556 13_556 ?
O5 Gd1 Co1 117.34(16) . 13_556 ?
O8 Gd1 Co1 139.07(17) . 13_556 ?
O3 Gd1 Co1 66.54(16) 13_556 13_556 ?
O12 Gd1 Co1 104.59(18) . 13_556 ?
O1 Gd1 Co1 35.27(13) 13_556 13_556 ?
O1 Gd1 Co1 77.35(13) . 13_556 ?
O9 Gd1 Co1 137.18(17) . 13_556 ?
O4 Co1 O5 90.2(3) . . ?
O4 Co1 O2 92.7(3) . . ?
O5 Co1 O2 175.8(3) . . ?
O4 Co1 O1 87.2(3) . . ?
O5 Co1 O1 88.7(2) . . ?
O2 Co1 O1 94.6(3) . . ?
O4 Co1 O7 176.4(3) . . ?
O5 Co1 O7 93.4(3) . . ?
O2 Co1 O7 83.8(3) . . ?
O1 Co1 O7 92.2(3) . . ?
O4 Co1 N1 88.3(3) . . ?
O5 Co1 N1 85.7(3) . . ?
O2 Co1 N1 91.2(3) . . ?
O1 Co1 N1 172.8(3) . . ?
O7 Co1 N1 92.7(3) . . ?
O4 Co1 Gd1 41.67(19) . 13_556 ?
O5 Co1 Gd1 98.82(19) . 13_556 ?
O2 Co1 Gd1 85.40(18) . 13_556 ?
O1 Co1 Gd1 47.14(16) . 13_556 ?
O7 Co1 Gd1 136.7(2) . 13_556 ?
N1 Co1 Gd1 129.4(3) . 13_556 ?
C1 O1 Co1 120.8(5) . . ?
C1 O1 Gd1 112.6(5) . 13_556 ?
Co1 O1 Gd1 97.6(2) . 13_556 ?
C1 O1 Gd1 114.3(4) . . ?
Co1 O1 Gd1 96.8(2) . . ?
Gd1 O1 Gd1 112.9(2) 13_556 . ?
C11 N1 C13 109.0(10) . . ?
C11 N1 C10 114.8(11) . . ?
C13 N1 C10 108.2(9) . . ?
C11 N1 Co1 106.3(7) . . ?
C13 N1 Co1 113.7(6) . . ?
C10 N1 Co1 104.9(6) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O17 Gd2 O16 142.9(2) . 9_567 ?
O17 Gd2 O15 113.2(2) . 9_567 ?
O16 Gd2 O15 77.7(2) 9_567 9_567 ?
O17 Gd2 O20 78.1(2) . . ?
O16 Gd2 O20 114.0(2) 9_567 . ?
O15 Gd2 O20 145.2(2) 9_567 . ?
O17 Gd2 O22 140.0(3) . . ?
O16 Gd2 O22 74.4(3) 9_567 . ?
O15 Gd2 O22 82.9(2) 9_567 . ?
O20 Gd2 O22 70.2(2) . . ?
O17 Gd2 O13 81.1(2) . 9_567 ?
O16 Gd2 O13 67.6(2) 9_567 9_567 ?
O15 Gd2 O13 74.1(2) 9_567 9_567 ?
O20 Gd2 O13 140.6(2) . 9_567 ?
O22 Gd2 O13 138.8(2) . 9_567 ?
O17 Gd2 O21 77.2(2) . . ?
O16 Gd2 O21 137.5(2) 9_567 . ?
O15 Gd2 O21 70.3(2) 9_567 . ?
O20 Gd2 O21 81.2(2) . . ?
O22 Gd2 O21 74.5(3) . . ?
O13 Gd2 O21 125.9(2) 9_567 . ?
O17 Gd2 O13 67.9(2) . . ?
O16 Gd2 O13 81.32(19) 9_567 . ?
O15 Gd2 O13 140.0(2) 9_567 . ?
O20 Gd2 O13 74.7(2) . . ?
O22 Gd2 O13 123.3(2) . . ?
O13 Gd2 O13 66.4(2) 9_567 . ?
O21 Gd2 O13 140.7(2) . . ?
O17 Gd2 Co2 115.98(17) . 9_567 ?
O16 Gd2 Co2 33.17(15) 9_567 9_567 ?
O15 Gd2 Co2 66.88(16) 9_567 9_567 ?
O20 Gd2 Co2 139.97(17) . 9_567 ?
O22 Gd2 Co2 104.0(2) . 9_567 ?
O13 Gd2 Co2 35.42(13) 9_567 9_567 ?
O21 Gd2 Co2 136.95(17) . 9_567 ?
O13 Gd2 Co2 76.90(13) . 9_567 ?
O17 Co2 O16 89.4(3) . . ?
O17 Co2 O19 94.0(3) . . ?
O16 Co2 O19 176.4(3) . . ?
O17 Co2 O14 177.7(3) . . ?
O16 Co2 O14 92.1(3) . . ?
O19 Co2 O14 84.4(3) . . ?
O17 Co2 O13 88.0(3) . . ?
O16 Co2 O13 87.1(3) . . ?
O19 Co2 O13 93.9(3) . . ?
O14 Co2 O13 93.8(3) . . ?
O17 Co2 N3 86.8(3) . . ?
O16 Co2 N3 86.8(3) . . ?
O19 Co2 N3 92.5(3) . . ?
O14 Co2 N3 91.6(3) . . ?
O13 Co2 N3 172.0(3) . . ?
O17 Co2 Gd2 97.0(2) . 9_567 ?
O16 Co2 Gd2 41.74(19) . 9_567 ?
O19 Co2 Gd2 138.4(2) . 9_567 ?
O14 Co2 Gd2 85.24(19) . 9_567 ?
O13 Co2 Gd2 46.77(18) . 9_567 ?
N3 Co2 Gd2 128.0(3) . 9_567 ?
C2 O2 Co1 128.2(6) . . ?
O11 N2 O10 117.4(11) . . ?
O11 N2 O9 121.9(10) . . ?
O10 N2 O9 120.6(9) . . ?
O3 C2 O2 126.7(9) . . ?
O3 C2 C3 118.3(9) . . ?
O2 C2 C3 115.0(8) . . ?
C2 O3 Gd1 132.9(6) . 13_556 ?
C32 N3 C35 112.0(9) . . ?
C32 N3 C33 111.8(10) . . ?
C35 N3 C33 108.2(10) . . ?
C32 N3 Co2 108.3(6) . . ?
C35 N3 Co2 112.7(6) . . ?
C33 N3 Co2 103.6(6) . . ?
C8 C3 C4 120.7(9) . . ?
C8 C3 C2 120.0(9) . . ?
C4 C3 C2 119.2(9) . . ?
C9 O4 Co1 113.5(7) . . ?
C9 O4 Gd1 140.9(7) . 13_556 ?
Co1 O4 Gd1 105.5(3) . 13_556 ?
C5 C4 C3 118.5(12) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C12 O5 Co1 113.2(6) . . ?
C12 O5 Gd1 132.4(6) . . ?
Co1 O5 Gd1 105.3(3) . . ?
C4 C5 C6 121.9(13) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C14 O6 H6A 109.5 . . ?
C7 C6 C5 117.1(11) . . ?
C7 C6 H6 121.5 . . ?
C5 C6 H6 121.5 . . ?
C15 O7 Co1 126.8(6) . . ?
C6 C7 C8 123.2(12) . . ?
C6 C7 H7 118.4 . . ?
C8 C7 H7 118.4 . . ?
C15 O8 Gd1 132.9(6) . . ?
C3 C8 C7 118.7(11) . . ?
C3 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
N2 O9 Gd1 120.3(6) . . ?
O4 C9 C10 109.6(10) . . ?
O4 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
O4 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N1 C10 C9 111.5(10) . . ?
N1 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
N1 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 N1 115.6(11) . . ?
C12 C11 H11A 108.4 . . ?
N1 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
N1 C11 H11B 108.4 . . ?
H11A C11 H11B 107.4 . . ?
C22 O12 Gd1 129.8(8) . . ?
C22 O12 H36 109(8) . . ?
Gd1 O12 H36 121(8) . . ?
O5 C12 C11 113.9(10) . . ?
O5 C12 H12A 108.8 . . ?
C11 C12 H12A 108.8 . . ?
O5 C12 H12B 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C23 O13 Co2 120.6(5) . . ?
C23 O13 Gd2 114.3(5) . 9_567 ?
Co2 O13 Gd2 97.8(2) . 9_567 ?
C23 O13 Gd2 112.3(5) . . ?
Co2 O13 Gd2 96.6(2) . . ?
Gd2 O13 Gd2 113.6(2) 9_567 . ?
N1 C13 C14 115.1(10) . . ?
N1 C13 H13A 108.5 . . ?
C14 C13 H13A 108.5 . . ?
N1 C13 H13B 108.5 . . ?
C14 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C24 O14 Co2 128.5(5) . . ?
O6 C14 O6' 78.9(17) . . ?
O6 C14 C13 108.5(14) . . ?
O6' C14 C13 113.1(17) . . ?
O6 C14 H14A 110.0 . . ?
C13 C14 H14A 110.0 . . ?
O6 C14 H14B 110.0 . . ?
O6' C14 H14B 130.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
C24 O15 Gd2 133.3(6) . 9_567 ?
O7 C15 O8 126.6(8) . . ?
O7 C15 C16 118.0(9) . . ?
O8 C15 C16 115.4(9) . . ?
C31 O16 Co2 112.8(7) . . ?
C31 O16 Gd2 142.0(7) . 9_567 ?
Co2 O16 Gd2 105.1(3) . 9_567 ?
C21 C16 C17 119.4(10) . . ?
C21 C16 C15 121.1(10) . . ?
C17 C16 C15 119.4(10) . . ?
C34 O17 Co2 114.0(6) . . ?
C34 O17 Gd2 136.6(7) . . ?
Co2 O17 Gd2 104.6(3) . . ?
C18 C17 C16 123.8(14) . . ?
C18 C17 H17 118.1 . . ?
C16 C17 H17 118.1 . . ?
C17 C18 C19 117.0(15) . . ?
C17 C18 H18 121.5 . . ?
C19 C18 H18 121.5 . . ?
C37 O19 Co2 127.2(6) . . ?
C18 C19 C20 120.7(14) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C37 O20 Gd2 132.4(6) . . ?
C21 C20 C19 118.4(14) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C44 O21 Gd2 130.2(8) . . ?
C44 O21 H21A 84(10) . . ?
Gd2 O21 H21A 143(10) . . ?
C16 C21 C20 120.7(13) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C45 O22 Gd2 126.7(7) . . ?
C45 O22 H43A 109.7 . . ?
Gd2 O22 H43A 118.7 . . ?
O12 C22 H22A 109.5 . . ?
O12 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O12 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O13 C23 H23A 109.5 . . ?
O13 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O13 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O15 C24 O14 125.2(8) . . ?
O15 C24 C25 119.1(9) . . ?
O14 C24 C25 115.6(8) . . ?
C26 C25 C30 122.4(9) . . ?
C26 C25 C24 117.8(9) . . ?
C30 C25 C24 119.8(9) . . ?
C25 C26 C27 118.2(11) . . ?
C25 C26 H26 120.9 . . ?
C27 C26 H26 120.9 . . ?
C28 C27 C26 119.0(12) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C29 C28 C27 122.3(11) . . ?
C29 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
C28 C29 C30 119.4(12) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C25 C30 C29 118.6(11) . . ?
C25 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
O16 C31 C32 112.0(12) . . ?
O16 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
O16 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 N3 111.4(9) . . ?
C31 C32 H32A 109.4 . . ?
N3 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
N3 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C34 C33 N3 114.3(10) . . ?
C34 C33 H33A 108.7 . . ?
N3 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
N3 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
O17 C34 C33 112.9(10) . . ?
O17 C34 H34A 109.0 . . ?
C33 C34 H34A 109.0 . . ?
O17 C34 H34B 109.0 . . ?
C33 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
N3 C35 C36 118.3(10) . . ?
N3 C35 H35A 107.7 . . ?
C36 C35 H35A 107.7 . . ?
N3 C35 H35B 107.7 . . ?
C36 C35 H35B 107.7 . . ?
H35A C35 H35B 107.1 . . ?
O20 C37 O19 127.6(9) . . ?
O20 C37 C38 117.3(9) . . ?
O19 C37 C38 115.1(9) . . ?
C39 C38 C43 119.3(10) . . ?
C39 C38 C37 121.0(10) . . ?
C43 C38 C37 119.7(10) . . ?
C38 C39 C40 120.3(13) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 118.1(15) . . ?
C41 C40 H40 121.0 . . ?
C39 C40 H40 121.0 . . ?
C42 C41 C40 122.1(13) . . ?
C42 C41 H41 119.0 . . ?
C40 C41 H41 119.0 . . ?
C41 C42 C43 120.0(14) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C38 120.2(12) . . ?
C42 C43 H43 119.9 . . ?
C38 C43 H43 119.9 . . ?
O21 C44 H44A 109.5 . . ?
O21 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O21 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O22 C45 H45A 109.5 . . ?
O22 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O22 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C14 O6' H6' 109.5 . . ?
O2S N1S O1S 123.5(15) . . ?
O2S N1S O3S 120.6(14) . . ?
O1S N1S O3S 115.7(15) . . ?
O6S C2S H2S1 109.5 . . ?
O6S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O6S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C2S O6S H6S 109.4 . . ?
O18 C36 C35 111.3(15) . . ?
O18 C36 H36A 109.4 . . ?
C35 C36 H36A 109.4 . . ?
O18 C36 H36B 109.4 . . ?
C35 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C36 O18 H18A 112.6 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         3.345
_refine_diff_density_min         -1.470
_refine_diff_density_rms         0.177
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_audit_block_doi                 10.5517/ccyqfmp
_database_code_depnum_ccdc_archive 'CCDC 885503'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/ic301784m 2012
_audit_update_record             
;
2012-06-07 deposited with the CCDC.
2018-09-02 downloaded from the CCDC.
;
#TrackingRef '2 Co2Tb2final.cif'

#==========================================================================

_audit_creation_method           SHELXL-97
_audit_creation_date             '9 November 2005'
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H70 Co2 N4 O27 Tb2'
_chemical_formula_weight         1546.73

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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I41/a

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

_cell_length_a                   41.073(6)
_cell_length_b                   41.073(6)
_cell_length_c                   15.970(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     26942(8)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    119509
_cell_measurement_theta_min      1.37
_cell_measurement_theta_max      28.62

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             12320
_exptl_absorpt_coefficient_mu    2.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71090
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         '3BM1 dipole'
_diffrn_radiation_monochromator  'double crystal'
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       'scans in phi'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            119509
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         28.62
_reflns_number_total             17028
_reflns_number_gt                15852
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Blu-Ice (McPhillips et al, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The crystal was run on the Australian synchrotron in which we were
restricted to only one 360 degree phi scan. The compound was merohedrally
twinned and was solved using the appropriate twin command.
The asymmetric unit contains two halves of two near identical clusters,
with both lying upon an inversion centre.
It was found that all the solvent molecules
assigned are set at half occupancy. Bond (DFIX) and thermal (ISOR, SIMU, DELU)
restraints are placed on these. The free alcohol arms of the teaH ligands are
all disordered over two positions. All non H-atoms are refined anisotropically
and H-atoms are placed in calculated positions, except for those on solvent
water molecules and on the coordinated MeOH molecules (O21, O12)
which were left out.The large residual electron density
is found within 0.8 A of the Tb site. As mentioned it was found that there are two
distinct molecules within the same crystal. The Z value of 16 is the sum total
of both molecules found within the unit cell.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1170P)²+262.3215P] where P=(Fo²+2Fc²)/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         17028
_refine_ls_number_parameters     772
_refine_ls_number_restraints     201
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.2031
_refine_ls_wR_factor_gt          0.1997
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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
Tb1 Tb 0.298939(9) 0.246110(10) 0.77239(3) 0.03468(11) Uani 1 1 d . . .
Co1 Co 0.25435(3) 0.31302(3) 0.75793(7) 0.0338(2) Uani 1 1 d . . .
O1 O 0.25479(15) 0.27381(14) 0.6916(3) 0.0337(12) Uani 1 1 d . . .
N1 N 0.2513(2) 0.34879(18) 0.8390(5) 0.0448(17) Uani 1 1 d . . .
C1 C 0.2608(2) 0.2743(2) 0.6031(5) 0.0353(16) Uani 1 1 d . . .
H1A H 0.2698 0.2955 0.5872 0.053 Uiso 1 1 calc R . .
H1B H 0.2403 0.2707 0.5731 0.053 Uiso 1 1 calc R . .
H1C H 0.2763 0.2571 0.5886 0.053 Uiso 1 1 calc R . .
Tb2 Tb -0.001744(11) 0.549670(10) 1.00564(2) 0.03733(11) Uani 1 1 d . . .
Co2 Co 0.06308(3) 0.50229(4) 1.00194(8) 0.0359(2) Uani 1 1 d . . .
O2 O 0.22860(15) 0.33677(15) 0.6783(4) 0.0397(13) Uani 1 1 d . . .
N2 N 0.3403(3) 0.2520(3) 0.9513(7) 0.070(3) Uani 1 1 d . . .
C2 C 0.2039(2) 0.3276(2) 0.6399(5) 0.0357(16) Uani 1 1 d . . .
O3 O 0.19161(15) 0.29942(15) 0.6423(4) 0.0389(13) Uani 1 1 d . . .
N3 N 0.09988(19) 0.5023(2) 1.0808(5) 0.0469(18) Uani 1 1 d . . .
C3 C 0.1875(2) 0.3530(2) 0.5874(5) 0.043(2) Uani 1 1 d . . .
O4 O 0.21618(17) 0.29562(16) 0.8106(4) 0.0407(14) Uani 1 1 d . . .
C4 C 0.1583(2) 0.3460(3) 0.5462(6) 0.048(2) Uani 1 1 d . . .
H4 H 0.1488 0.3250 0.5487 0.058 Uiso 1 1 calc R . .
O5 O 0.28131(16) 0.29259(15) 0.8384(4) 0.0400(13) Uani 1 1 d . . .
C5 C 0.1439(3) 0.3711(4) 0.5015(9) 0.073(4) Uani 1 1 d . . .
H5 H 0.1239 0.3668 0.4735 0.088 Uiso 1 1 calc R . .
O6 O 0.2530(9) 0.4398(6) 0.822(2) 0.100(9) Uani 0.37(3) 1 d PDU A 1
H6A H 0.2529 0.4553 0.8560 0.120 Uiso 0.37(3) 1 calc PR A 1
C6 C 0.1566(4) 0.4011(3) 0.4956(8) 0.076(5) Uani 1 1 d . . .
H6 H 0.1455 0.4175 0.4647 0.091 Uiso 1 1 calc R . .
O7 O 0.29124(16) 0.33112(14) 0.6984(4) 0.0406(14) Uani 1 1 d . . .
C7 C 0.1858(4) 0.4080(3) 0.5347(9) 0.080(5) Uani 1 1 d . . .
H7 H 0.1955 0.4289 0.5292 0.096 Uiso 1 1 calc R . .
O8 O 0.32475(16) 0.28718(16) 0.6967(4) 0.0443(14) Uani 1 1 d . . .
C8 C 0.2008(3) 0.3842(2) 0.5818(7) 0.052(2) Uani 1 1 d . . .
H8 H 0.2205 0.3891 0.6107 0.062 Uiso 1 1 calc R . .
O9 O 0.34391(16) 0.25801(19) 0.8697(5) 0.0513(17) Uani 1 1 d . . .
C9 C 0.2082(4) 0.3131(3) 0.8841(7) 0.066(3) Uani 1 1 d . . .
H9A H 0.2201 0.3038 0.9324 0.080 Uiso 1 1 calc R . .
H9B H 0.1846 0.3112 0.8953 0.080 Uiso 1 1 calc R . .
O10 O 0.3137(3) 0.2507(4) 0.9827(8) 0.108(4) Uani 1 1 d . . .
C10 C 0.2171(4) 0.3479(3) 0.8742(9) 0.070(4) Uani 1 1 d . . .
H10A H 0.2162 0.3591 0.9289 0.084 Uiso 1 1 calc R . .
H10B H 0.2017 0.3588 0.8354 0.084 Uiso 1 1 calc R . .
O11 O 0.3650(3) 0.2482(5) 1.0003(7) 0.104(4) Uani 1 1 d . . .
C11 C 0.2751(4) 0.3412(4) 0.9073(10) 0.076(4) Uani 1 1 d U . .
H11A H 0.2893 0.3603 0.9160 0.092 Uiso 1 1 calc R . .
H11B H 0.2628 0.3374 0.9599 0.092 Uiso 1 1 calc R . .
O12 O 0.34969(19) 0.2265(2) 0.7110(6) 0.061(2) Uani 1 1 d . . .
C12 C 0.2937(3) 0.3154(3) 0.8925(8) 0.058(3) Uani 1 1 d . . .
H12A H 0.2983 0.3045 0.9466 0.070 Uiso 1 1 calc R . .
H12B H 0.3148 0.3231 0.8699 0.070 Uiso 1 1 calc R . .
O13 O 0.02294(13) 0.50224(15) 0.9392(3) 0.0319(11) Uani 1 1 d . . .
C13 C 0.2532(5) 0.3828(3) 0.7996(10) 0.094(6) Uani 1 1 d . A .
H13A H 0.2325 0.3874 0.7705 0.113 Uiso 1 1 calc R . .
H13B H 0.2708 0.3829 0.7570 0.113 Uiso 1 1 calc R . .
O14 O 0.08460(15) 0.47228(18) 0.9273(4) 0.0437(14) Uani 1 1 d . . .
C14 C 0.2599(5) 0.4108(4) 0.8635(14) 0.110(6) Uani 1 1 d DU . .
H14A H 0.2458 0.4084 0.9134 0.132 Uiso 1 1 calc R A 1
H14B H 0.2830 0.4104 0.8819 0.132 Uiso 1 1 calc R A 1
O15 O 0.04395(17) 0.43540(17) 0.9047(4) 0.0448(15) Uani 1 1 d . . .
C15 C 0.3149(2) 0.3173(2) 0.6751(6) 0.044(2) Uani 1 1 d . . .
O16 O 0.04649(14) 0.46759(17) 1.0677(4) 0.0410(14) Uani 1 1 d . . .
C16 C 0.3367(3) 0.3339(3) 0.6132(6) 0.052(3) Uani 1 1 d . . .
O17 O 0.04324(16) 0.53321(18) 1.0750(4) 0.0408(14) Uani 1 1 d . . .
C17 C 0.3271(3) 0.3594(3) 0.5700(7) 0.063(3) Uani 1 1 d . . .
H17 H 0.3056 0.3669 0.5804 0.076 Uiso 1 1 calc R . .
C18 C 0.3445(4) 0.3762(4) 0.5120(8) 0.073(4) Uani 1 1 d . . .
H18 H 0.3362 0.3955 0.4872 0.087 Uiso 1 1 calc R . .
O19 O 0.08207(15) 0.53513(19) 0.9328(4) 0.0475(16) Uani 1 1 d . . .
C19 C 0.3727(6) 0.3650(5) 0.4917(10) 0.098(7) Uani 1 1 d . . .
H19 H 0.3848 0.3754 0.4486 0.117 Uiso 1 1 calc R . .
O20 O 0.03981(18) 0.56965(18) 0.9203(5) 0.0512(17) Uani 1 1 d . . .
C20 C 0.3866(5) 0.3364(4) 0.5341(12) 0.098(6) Uani 1 1 d . . .
H20 H 0.4076 0.3282 0.5209 0.118 Uiso 1 1 calc R . .
O21 O 0.0133(2) 0.5983(2) 1.0883(6) 0.066(2) Uani 1 1 d . . .
C21 C 0.3663(3) 0.3218(3) 0.5963(9) 0.069(3) Uani 1 1 d . . .
H21 H 0.3739 0.3033 0.6261 0.082 Uiso 1 1 calc R . .
O22 O -0.0204(2) 0.5970(2) 0.9289(4) 0.066(2) Uani 1 1 d D . .
C22 C 0.3677(4) 0.1993(4) 0.7223(13) 0.096(6) Uani 1 1 d . . .
H22A H 0.3898 0.2030 0.7017 0.144 Uiso 1 1 calc R . .
H22B H 0.3578 0.1812 0.6915 0.144 Uiso 1 1 calc R . .
H22C H 0.3684 0.1939 0.7821 0.144 Uiso 1 1 calc R . .
C23 C 0.0229(2) 0.5031(3) 0.8490(5) 0.0406(18) Uani 1 1 d . . .
H23A H 0.0156 0.5246 0.8300 0.061 Uiso 1 1 calc R . .
H23B H 0.0081 0.4864 0.8275 0.061 Uiso 1 1 calc R . .
H23C H 0.0450 0.4990 0.8282 0.061 Uiso 1 1 calc R . .
C24 C 0.0733(2) 0.4466(2) 0.8967(6) 0.0386(18) Uani 1 1 d . . .
C25 C 0.0960(2) 0.4277(2) 0.8415(6) 0.046(2) Uani 1 1 d . . .
C26 C 0.0853(3) 0.4022(3) 0.7997(7) 0.063(3) Uani 1 1 d . . .
H26 H 0.0630 0.3962 0.8039 0.075 Uiso 1 1 calc R . .
C27 C 0.1066(5) 0.3832(4) 0.7484(8) 0.080(5) Uani 1 1 d . . .
H27 H 0.0992 0.3638 0.7222 0.096 Uiso 1 1 calc R . .
C28 C 0.1374(4) 0.3937(4) 0.7380(10) 0.080(4) Uani 1 1 d U . .
H28 H 0.1514 0.3824 0.7005 0.096 Uiso 1 1 calc R . .
C29 C 0.1488(4) 0.4199(4) 0.7802(8) 0.072(4) Uani 1 1 d . . .
H29 H 0.1710 0.4260 0.7744 0.086 Uiso 1 1 calc R . .
C30 C 0.1282(3) 0.4383(3) 0.8325(7) 0.064(3) Uani 1 1 d . . .
H30 H 0.1359 0.4572 0.8606 0.077 Uiso 1 1 calc R . .
C31 C 0.0633(4) 0.4632(4) 1.1364(11) 0.088(4) Uani 1 1 d U . .
H31A H 0.0647 0.4395 1.1466 0.106 Uiso 1 1 calc R . .
H31B H 0.0506 0.4727 1.1832 0.106 Uiso 1 1 calc R . .
C32 C 0.0950(3) 0.4759(4) 1.1412(11) 0.087(5) Uani 1 1 d . . .
H32A H 0.1109 0.4583 1.1301 0.104 Uiso 1 1 calc R . .
H32B H 0.0989 0.4842 1.1985 0.104 Uiso 1 1 calc R . .
C33 C 0.0978(3) 0.5352(4) 1.1241(9) 0.073(4) Uani 1 1 d . . .
H33A H 0.1096 0.5344 1.1782 0.088 Uiso 1 1 calc R . .
H33B H 0.1080 0.5522 1.0887 0.088 Uiso 1 1 calc R . .
C34 C 0.0645(3) 0.5426(4) 1.1379(8) 0.066(4) Uani 1 1 d . . .
H34A H 0.0575 0.5319 1.1906 0.080 Uiso 1 1 calc R . .
H34B H 0.0624 0.5664 1.1460 0.080 Uiso 1 1 calc R . .
C35 C 0.1327(3) 0.5061(5) 1.0345(9) 0.089(6) Uani 1 1 d . . .
H35A H 0.1313 0.5260 0.9996 0.107 Uiso 1 1 calc R . .
H35B H 0.1350 0.4874 0.9959 0.107 Uiso 1 1 calc R . .
C37 C 0.0692(3) 0.5609(3) 0.9038(6) 0.048(2) Uani 1 1 d . . .
C38 C 0.0880(3) 0.5813(3) 0.8444(6) 0.052(3) Uani 1 1 d . . .
C39 C 0.1198(3) 0.5713(4) 0.8251(8) 0.073(4) Uani 1 1 d . . .
H39 H 0.1293 0.5517 0.8456 0.088 Uiso 1 1 calc R . .
C40 C 0.1368(4) 0.5939(5) 0.7706(10) 0.084(5) Uani 1 1 d . . .
H40 H 0.1594 0.5903 0.7610 0.101 Uiso 1 1 calc R . .
C41 C 0.1235(5) 0.6181(5) 0.7349(11) 0.105(7) Uani 1 1 d . . .
H41 H 0.1355 0.6304 0.6953 0.126 Uiso 1 1 calc R . .
C42 C 0.0926(5) 0.6264(4) 0.7523(8) 0.083(5) Uani 1 1 d . . .
H42 H 0.0831 0.6450 0.7269 0.100 Uiso 1 1 calc R . .
C43 C 0.0750(4) 0.6075(3) 0.8079(8) 0.074(4) Uani 1 1 d . . .
H43 H 0.0531 0.6134 0.8203 0.089 Uiso 1 1 calc R . .
C44 C 0.0371(7) 0.6206(4) 1.0689(11) 0.128(10) Uani 1 1 d . . .
H44A H 0.0273 0.6403 1.0465 0.192 Uiso 1 1 d . . .
H44B H 0.0519 0.6110 1.0268 0.192 Uiso 1 1 d . . .
H44C H 0.0497 0.6257 1.1195 0.192 Uiso 1 1 d . . .
C45 C -0.0525(6) 0.6086(6) 0.9460(15) 0.122(7) Uani 1 1 d U . .
H45A H -0.0684 0.5901 0.9334 0.182 Uiso 1 1 d . . .
H45B H -0.0583 0.6269 0.9127 0.182 Uiso 1 1 d . . .
H45C H -0.0549 0.6133 1.0062 0.182 Uiso 1 1 d . . .
O6' O 0.2278(6) 0.4218(8) 0.865(2) 0.166(10) Uani 0.63(3) 1 d PDU A 2
H6' H 0.2217 0.4263 0.8165 0.199 Uiso 0.63(3) 1 calc PR A 2
H43A H -0.0155 0.5985 0.8728 0.199 Uiso 1 1 d D . .
O1S O -0.0031(5) 0.6381(5) 0.8032(9) 0.175(8) Uani 1 1 d DU . .
N1S N -0.0008(6) 0.6200(4) 0.7365(8) 0.127(6) Uani 1 1 d DU . .
C1S C 0.2759(9) 0.4326(9) 0.623(3) 0.101(11) Uani 0.50 1 d PDU B 5
H1S1 H 0.2974 0.4408 0.6389 0.151 Uiso 0.50 1 calc PR B 5
H1S2 H 0.2744 0.4316 0.5615 0.151 Uiso 0.50 1 calc PR B 5
H1S3 H 0.2727 0.4108 0.6461 0.151 Uiso 0.50 1 calc PR B 5
O2S O -0.0035(5) 0.5886(5) 0.7423(12) 0.161(6) Uani 1 1 d DU . .
C2S C -0.0416(13) 0.2942(14) 1.105(3) 0.137(18) Uani 0.50 1 d PDU . .
H2S1 H -0.0556 0.3137 1.0962 0.205 Uiso 0.50 1 d P . .
H2S2 H -0.0510 0.2754 1.0826 0.205 Uiso 0.50 1 d P . .
H2S3 H -0.0202 0.2992 1.0768 0.205 Uiso 0.50 1 d P . .
O3S O 0.0065(5) 0.6371(5) 0.6694(9) 0.168(7) Uani 1 1 d DU . .
O4S O 0.1960(10) 0.5042(11) 0.855(3) 0.167(14) Uani 0.50 1 d PU . .
O5S O 0.2503(6) 0.4548(10) 0.655(3) 0.191(17) Uani 0.50 1 d PDU B 5
H5S H 0.2328 0.4488 0.6261 0.229 Uiso 0.50 1 d PD C 5
O6S O -0.0367(3) 0.2902(13) 1.197(3) 0.21(2) Uani 0.50 1 d PDU . .
H6S H -0.0152 0.2878 1.2053 0.254 Uiso 0.50 1 d PD . .
O7S O 0.2580(15) 0.4519(15) 0.573(4) 0.24(2) Uani 0.50 1 d PU D 6
C36 C 0.1644(5) 0.5084(5) 1.0879(14) 0.112(5) Uani 1 1 d DU . .
H36A H 0.1839 0.5096 1.0513 0.134 Uiso 1 1 calc R . .
H36B H 0.1640 0.5278 1.1244 0.134 Uiso 1 1 calc R . .
O18 O 0.1648(6) 0.4780(5) 1.1387(10) 0.212(9) Uani 1 1 d DU . .
H18A H 0.1733 0.4870 1.1862 0.254 Uiso 1 1 d D . .


_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
Tb1 O4 2.254(7) 13_556 ?
Tb1 O5 2.298(6) . ?
Tb1 O8 2.331(6) . ?
Tb1 O3 2.346(6) 13_556 ?
Tb1 O1 2.423(6) 13_556 ?
Tb1 O12 2.441(8) . ?
Tb1 O9 2.462(7) . ?
Tb1 O1 2.499(6) . ?
Tb1 Co1 3.3050(13) 13_556 ?
Co1 O5 1.892(6) . ?
Co1 O4 1.918(7) . ?
Co1 O2 1.920(6) . ?
Co1 O1 1.927(6) . ?
Co1 O7 1.937(6) . ?
Co1 N1 1.962(8) . ?
Co1 Tb1 3.3049(13) 13_556 ?
O1 C1 1.435(9) . ?
O1 Tb1 2.422(6) 13_556 ?
N1 C11 1.497(15) . ?
N1 C10 1.515(16) . ?
N1 C13 1.536(14) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Tb2 O17 2.258(7) . ?
Tb2 O16 2.292(6) 9_567 ?
Tb2 O15 2.330(7) 9_567 ?
Tb2 O20 2.334(7) . ?
Tb2 O22 2.421(7) . ?
Tb2 O13 2.439(6) . ?
Tb2 O13 2.466(6) 9_567 ?
Tb2 O21 2.474(8) . ?
Co2 O16 1.897(7) . ?
Co2 O17 1.908(7) . ?
Co2 O19 1.909(7) . ?
Co2 O13 1.929(6) . ?
Co2 O14 1.930(7) . ?
Co2 N3 1.968(8) . ?
Co2 Tb2 3.3039(14) 9_567 ?
O2 C2 1.245(11) . ?
N2 O10 1.200(16) . ?
N2 O11 1.293(14) . ?
N2 O9 1.335(14) . ?
C2 O3 1.263(10) . ?
C2 C3 1.498(12) . ?
O3 Tb1 2.346(6) 13_556 ?
N3 C32 1.465(16) . ?
N3 C33 1.520(15) . ?
N3 C35 1.544(14) . ?
C3 C8 1.396(15) . ?
C3 C4 1.398(14) . ?
O4 C9 1.415(12) . ?
O4 Tb1 2.254(7) 13_556 ?
C4 C5 1.387(17) . ?
C4 H4 0.9500 . ?
O5 C12 1.371(13) . ?
C5 C6 1.34(2) . ?
C5 H5 0.9500 . ?
O6 C14 1.397(10) . ?
O6 H6A 0.8400 . ?
C6 C7 1.38(2) . ?
C6 H6 0.9500 . ?
O7 C15 1.187(13) . ?
C7 C8 1.379(14) . ?
C7 H7 0.9500 . ?
O8 C15 1.346(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.481(17) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.329(18) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
O12 C22 1.351(17) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O13 C23 1.441(9) . ?
O13 Tb2 2.466(6) 9_567 ?
C13 C14 1.56(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
O14 C24 1.253(12) . ?
C14 O6' 1.397(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O15 C24 1.296(11) . ?
O15 Tb2 2.330(7) 9_567 ?
C15 C16 1.498(12) . ?
O16 C31 1.308(17) . ?
O16 Tb2 2.292(6) 9_567 ?
C16 C17 1.314(17) . ?
C16 C21 1.341(19) . ?
O17 C34 1.384(11) . ?
C17 C18 1.360(16) . ?
C17 H17 0.9500 . ?
C18 C19 1.29(3) . ?
C18 H18 0.9500 . ?
O19 C37 1.271(13) . ?
C19 C20 1.47(3) . ?
C19 H19 0.9500 . ?
O20 C37 1.287(14) . ?
C20 C21 1.427(16) . ?
C20 H20 0.9500 . ?
O21 C44 1.374(18) . ?
C21 H21 0.9500 . ?
O22 C45 1.43(2) . ?
O22 H43A 0.9213 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.498(12) . ?
C25 C26 1.319(17) . ?
C25 C30 1.400(17) . ?
C26 C27 1.428(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.35(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.36(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.407(15) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.40(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.422(15) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.56(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C37 C38 1.480(13) . ?
C38 C43 1.34(2) . ?
C38 C39 1.406(17) . ?
C39 C40 1.451(19) . ?
C39 H39 0.9500 . ?
C40 C41 1.27(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.34(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.384(15) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9693 . ?
C44 H44B 0.9879 . ?
C44 H44C 0.9825 . ?
C45 H45A 1.0200 . ?
C45 H45B 0.9509 . ?
C45 H45C 0.9851 . ?
O6' H6' 0.8400 . ?
O1S N1S 1.302(9) . ?
N1S O2S 1.298(10) . ?
N1S O3S 1.316(9) . ?
C1S O5S 1.486(10) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S O6S 1.484(10) . ?
C2S H2S1 0.9985 . ?
C2S H2S2 0.9349 . ?
C2S H2S3 1.0110 . ?
O5S H5S 0.8911 . ?
O6S H6S 0.8976 . ?
O7S H5S 1.3395 . ?
C36 O18 1.490(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O18 H18A 0.9116 . ?

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
O4 Tb1 O5 144.6(2) 13_556 . ?
O4 Tb1 O8 111.7(2) 13_556 . ?
O5 Tb1 O8 77.3(3) . . ?
O4 Tb1 O3 77.3(2) 13_556 13_556 ?
O5 Tb1 O3 116.6(2) . 13_556 ?
O8 Tb1 O3 143.4(2) . 13_556 ?
O4 Tb1 O1 68.4(2) 13_556 13_556 ?
O5 Tb1 O1 83.4(2) . 13_556 ?
O8 Tb1 O1 141.4(2) . 13_556 ?
O3 Tb1 O1 75.2(2) 13_556 13_556 ?
O4 Tb1 O12 75.4(3) 13_556 . ?
O5 Tb1 O12 136.7(3) . . ?
O8 Tb1 O12 69.0(3) . . ?
O3 Tb1 O12 80.1(3) 13_556 . ?
O1 Tb1 O12 139.6(3) 13_556 . ?
O4 Tb1 O9 136.8(3) 13_556 . ?
O5 Tb1 O9 77.4(2) . . ?
O8 Tb1 O9 80.9(3) . . ?
O3 Tb1 O9 70.6(2) 13_556 . ?
O1 Tb1 O9 126.9(2) 13_556 . ?
O12 Tb1 O9 71.2(3) . . ?
O4 Tb1 O1 81.0(2) 13_556 . ?
O5 Tb1 O1 68.3(2) . . ?
O8 Tb1 O1 74.5(2) . . ?
O3 Tb1 O1 141.5(2) 13_556 . ?
O1 Tb1 O1 67.4(2) 13_556 . ?
O12 Tb1 O1 124.3(3) . . ?
O9 Tb1 O1 141.2(2) . . ?
O4 Tb1 Co1 34.17(17) 13_556 13_556 ?
O5 Tb1 Co1 117.97(17) . 13_556 ?
O8 Tb1 Co1 139.20(18) . 13_556 ?
O3 Tb1 Co1 66.98(15) 13_556 13_556 ?
O1 Tb1 Co1 35.25(14) 13_556 13_556 ?
O12 Tb1 Co1 105.3(2) . 13_556 ?
O9 Tb1 Co1 137.31(18) . 13_556 ?
O1 Tb1 Co1 77.19(13) . 13_556 ?
O5 Co1 O4 90.9(3) . . ?
O5 Co1 O2 175.7(3) . . ?
O4 Co1 O2 91.7(3) . . ?
O5 Co1 O1 89.8(3) . . ?
O4 Co1 O1 86.4(3) . . ?
O2 Co1 O1 93.8(3) . . ?
O5 Co1 O7 92.6(3) . . ?
O4 Co1 O7 176.4(3) . . ?
O2 Co1 O7 84.9(3) . . ?
O1 Co1 O7 92.5(3) . . ?
O5 Co1 N1 85.5(3) . . ?
O4 Co1 N1 86.4(3) . . ?
O2 Co1 N1 91.2(3) . . ?
O1 Co1 N1 171.4(3) . . ?
O7 Co1 N1 94.9(3) . . ?
O5 Co1 Tb1 99.3(2) . 13_556 ?
O4 Co1 Tb1 41.32(19) . 13_556 ?
O2 Co1 Tb1 84.93(19) . 13_556 ?
O1 Co1 Tb1 46.50(18) . 13_556 ?
O7 Co1 Tb1 136.74(19) . 13_556 ?
N1 Co1 Tb1 127.2(3) . 13_556 ?
C1 O1 Co1 122.0(5) . . ?
C1 O1 Tb1 113.2(5) . 13_556 ?
Co1 O1 Tb1 98.2(3) . 13_556 ?
C1 O1 Tb1 113.0(5) . . ?
Co1 O1 Tb1 96.0(2) . . ?
Tb1 O1 Tb1 112.6(2) 13_556 . ?
C11 N1 C10 109.2(11) . . ?
C11 N1 C13 117.1(11) . . ?
C10 N1 C13 102.9(10) . . ?
C11 N1 Co1 106.4(7) . . ?
C10 N1 Co1 106.5(6) . . ?
C13 N1 Co1 114.1(7) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O17 Tb2 O16 144.5(2) . 9_567 ?
O17 Tb2 O15 112.7(2) . 9_567 ?
O16 Tb2 O15 78.4(2) 9_567 9_567 ?
O17 Tb2 O20 78.1(3) . . ?
O16 Tb2 O20 113.4(3) 9_567 . ?
O15 Tb2 O20 144.1(3) 9_567 . ?
O17 Tb2 O22 138.4(3) . . ?
O16 Tb2 O22 74.6(3) 9_567 . ?
O15 Tb2 O22 82.2(3) 9_567 . ?
O20 Tb2 O22 69.8(3) . . ?
O17 Tb2 O13 68.5(2) . . ?
O16 Tb2 O13 82.2(2) 9_567 . ?
O15 Tb2 O13 141.9(2) 9_567 . ?
O20 Tb2 O13 73.9(2) . . ?
O22 Tb2 O13 123.5(2) . . ?
O17 Tb2 O13 81.7(2) . 9_567 ?
O16 Tb2 O13 68.4(2) 9_567 9_567 ?
O15 Tb2 O13 75.3(2) 9_567 9_567 ?
O20 Tb2 O13 140.4(2) . 9_567 ?
O22 Tb2 O13 139.7(3) . 9_567 ?
O13 Tb2 O13 67.1(2) . 9_567 ?
O17 Tb2 O21 77.0(3) . . ?
O16 Tb2 O21 136.3(3) 9_567 . ?
O15 Tb2 O21 69.2(3) 9_567 . ?
O20 Tb2 O21 81.1(3) . . ?
O22 Tb2 O21 72.6(3) . . ?
O13 Tb2 O21 140.7(2) . . ?
O13 Tb2 O21 126.6(3) 9_567 . ?
O16 Co2 O17 90.5(3) . . ?
O16 Co2 O19 175.9(3) . . ?
O17 Co2 O19 93.3(3) . . ?
O16 Co2 O13 88.8(3) . . ?
O17 Co2 O13 87.3(3) . . ?
O19 Co2 O13 92.8(3) . . ?
O16 Co2 O14 91.5(3) . . ?
O17 Co2 O14 177.6(3) . . ?
O19 Co2 O14 84.7(3) . . ?
O13 Co2 O14 94.0(3) . . ?
O16 Co2 N3 85.5(3) . . ?
O17 Co2 N3 86.4(3) . . ?
O19 Co2 N3 93.2(3) . . ?
O13 Co2 N3 171.5(3) . . ?
O14 Co2 N3 92.5(3) . . ?
O16 Co2 Tb2 42.36(19) . 9_567 ?
O17 Co2 Tb2 97.3(2) . 9_567 ?
O19 Co2 Tb2 138.3(2) . 9_567 ?
O13 Co2 Tb2 47.83(18) . 9_567 ?
O14 Co2 Tb2 85.1(2) . 9_567 ?
N3 Co2 Tb2 127.5(3) . 9_567 ?
C2 O2 Co1 128.5(6) . . ?
O10 N2 O11 117.2(13) . . ?
O10 N2 O9 121.2(11) . . ?
O11 N2 O9 121.7(12) . . ?
O2 C2 O3 125.9(8) . . ?
O2 C2 C3 115.5(8) . . ?
O3 C2 C3 118.5(8) . . ?
C2 O3 Tb1 133.0(6) . 13_556 ?
C32 N3 C33 110.5(12) . . ?
C32 N3 C35 120.7(11) . . ?
C33 N3 C35 100.1(10) . . ?
C32 N3 Co2 108.4(7) . . ?
C33 N3 Co2 104.4(7) . . ?
C35 N3 Co2 111.3(7) . . ?
C8 C3 C4 119.7(9) . . ?
C8 C3 C2 120.0(9) . . ?
C4 C3 C2 120.3(10) . . ?
C9 O4 Co1 111.3(7) . . ?
C9 O4 Tb1 144.2(7) . 13_556 ?
Co1 O4 Tb1 104.5(3) . 13_556 ?
C5 C4 C3 117.2(12) . . ?
C5 C4 H4 121.4 . . ?
C3 C4 H4 121.4 . . ?
C12 O5 Co1 110.1(6) . . ?
C12 O5 Tb1 137.6(7) . . ?
Co1 O5 Tb1 104.0(3) . . ?
C6 C5 C4 123.5(13) . . ?
C6 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C14 O6 H6A 109.5 . . ?
C5 C6 C7 119.7(11) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C15 O7 Co1 127.7(6) . . ?
C8 C7 C6 119.2(14) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C15 O8 Tb1 131.5(6) . . ?
C7 C8 C3 120.7(12) . . ?
C7 C8 H8 119.7 . . ?
C3 C8 H8 119.7 . . ?
N2 O9 Tb1 119.7(7) . . ?
O4 C9 C10 110.1(9) . . ?
O4 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
O4 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 N1 107.0(9) . . ?
C9 C10 H10A 110.3 . . ?
N1 C10 H10A 110.3 . . ?
C9 C10 H10B 110.3 . . ?
N1 C10 H10B 110.3 . . ?
H10A C10 H10B 108.6 . . ?
C12 C11 N1 114.4(11) . . ?
C12 C11 H11A 108.7 . . ?
N1 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
N1 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C22 O12 Tb1 133.3(9) . . ?
C11 C12 O5 116.2(10) . . ?
C11 C12 H12A 108.2 . . ?
O5 C12 H12A 108.2 . . ?
C11 C12 H12B 108.2 . . ?
O5 C12 H12B 108.2 . . ?
H12A C12 H12B 107.4 . . ?
C23 O13 Co2 121.3(5) . . ?
C23 O13 Tb2 114.5(5) . . ?
Co2 O13 Tb2 97.4(2) . . ?
C23 O13 Tb2 112.2(5) . 9_567 ?
Co2 O13 Tb2 96.7(2) . 9_567 ?
Tb2 O13 Tb2 112.9(2) . 9_567 ?
N1 C13 C14 114.3(13) . . ?
N1 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
N1 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C24 O14 Co2 127.6(6) . . ?
O6 C14 O6' 63(2) . . ?
O6 C14 C13 106(2) . . ?
O6' C14 C13 95(2) . . ?
O6 C14 H14A 110.5 . . ?
O6' C14 H14A 57.3 . . ?
C13 C14 H14A 110.5 . . ?
O6 C14 H14B 110.5 . . ?
O6' C14 H14B 154.4 . . ?
C13 C14 H14B 110.5 . . ?
H14A C14 H14B 108.7 . . ?
C24 O15 Tb2 131.3(6) . 9_567 ?
O7 C15 O8 127.2(8) . . ?
O7 C15 C16 118.6(10) . . ?
O8 C15 C16 114.2(9) . . ?
C31 O16 Co2 112.2(8) . . ?
C31 O16 Tb2 144.0(9) . 9_567 ?
Co2 O16 Tb2 103.7(3) . 9_567 ?
C17 C16 C21 117.6(11) . . ?
C17 C16 C15 122.0(12) . . ?
C21 C16 C15 120.3(11) . . ?
C34 O17 Co2 111.1(6) . . ?
C34 O17 Tb2 142.0(7) . . ?
Co2 O17 Tb2 104.4(3) . . ?
C16 C17 C18 127.0(16) . . ?
C16 C17 H17 116.5 . . ?
C18 C17 H17 116.5 . . ?
C19 C18 C17 117.7(17) . . ?
C19 C18 H18 121.1 . . ?
C17 C18 H18 121.1 . . ?
C37 O19 Co2 129.0(6) . . ?
C18 C19 C20 121.2(15) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C37 O20 Tb2 135.1(7) . . ?
C21 C20 C19 115.4(17) . . ?
C21 C20 H20 122.3 . . ?
C19 C20 H20 122.3 . . ?
C44 O21 Tb2 126.5(9) . . ?
C16 C21 C20 120.9(15) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C45 O22 Tb2 117.7(11) . . ?
C45 O22 H43A 111.5 . . ?
Tb2 O22 H43A 118.5 . . ?
O12 C22 H22A 109.5 . . ?
O12 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O12 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O13 C23 H23A 109.5 . . ?
O13 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O13 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O14 C24 O15 127.2(8) . . ?
O14 C24 C25 115.7(8) . . ?
O15 C24 C25 117.0(9) . . ?
C26 C25 C30 120.6(10) . . ?
C26 C25 C24 120.2(10) . . ?
C30 C25 C24 119.2(10) . . ?
C25 C26 C27 121.4(15) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C28 C27 C26 118.1(15) . . ?
C28 C27 H27 120.9 . . ?
C26 C27 H27 120.9 . . ?
C27 C28 C29 121.1(14) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C28 C29 C30 121.0(15) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C25 C30 C29 117.5(14) . . ?
C25 C30 H30 121.2 . . ?
C29 C30 H30 121.2 . . ?
O16 C31 C32 118.9(14) . . ?
O16 C31 H31A 107.6 . . ?
C32 C31 H31A 107.6 . . ?
O16 C31 H31B 107.6 . . ?
C32 C31 H31B 107.6 . . ?
H31A C31 H31B 107.0 . . ?
C31 C32 N3 111.5(10) . . ?
C31 C32 H32A 109.3 . . ?
N3 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
N3 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C34 C33 N3 108.2(9) . . ?
C34 C33 H33A 110.0 . . ?
N3 C33 H33A 110.0 . . ?
C34 C33 H33B 110.0 . . ?
N3 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
O17 C34 C33 115.8(10) . . ?
O17 C34 H34A 108.3 . . ?
C33 C34 H34A 108.3 . . ?
O17 C34 H34B 108.3 . . ?
C33 C34 H34B 108.3 . . ?
H34A C34 H34B 107.4 . . ?
N3 C35 C36 118.3(12) . . ?
N3 C35 H35A 107.7 . . ?
C36 C35 H35A 107.7 . . ?
N3 C35 H35B 107.7 . . ?
C36 C35 H35B 107.7 . . ?
H35A C35 H35B 107.1 . . ?
O19 C37 O20 123.2(9) . . ?
O19 C37 C38 119.2(10) . . ?
O20 C37 C38 117.5(10) . . ?
C43 C38 C39 120.7(12) . . ?
C43 C38 C37 121.8(11) . . ?
C39 C38 C37 117.4(12) . . ?
C38 C39 C40 113.1(15) . . ?
C38 C39 H39 123.4 . . ?
C40 C39 H39 123.4 . . ?
C41 C40 C39 124.2(17) . . ?
C41 C40 H40 117.9 . . ?
C39 C40 H40 117.9 . . ?
C40 C41 C42 121.0(14) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C41 C42 C43 118.9(18) . . ?
C41 C42 H42 120.5 . . ?
C43 C42 H42 120.5 . . ?
C38 C43 C42 121.6(17) . . ?
C38 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
O21 C44 H44A 110.1 . . ?
O21 C44 H44B 108.9 . . ?
H44A C44 H44B 109.7 . . ?
O21 C44 H44C 109.2 . . ?
H44A C44 H44C 110.2 . . ?
H44B C44 H44C 108.6 . . ?
O22 C45 H45A 107.6 . . ?
O22 C45 H45B 112.9 . . ?
H45A C45 H45B 108.5 . . ?
O22 C45 H45C 110.1 . . ?
H45A C45 H45C 105.9 . . ?
H45B C45 H45C 111.5 . . ?
C14 O6' H6' 109.5 . . ?
O2S N1S O1S 120.2(18) . . ?
O2S N1S O3S 127.3(19) . . ?
O1S N1S O3S 112.3(17) . . ?
O6S C2S H2S1 108.1 . . ?
O6S C2S H2S2 110.4 . . ?
H2S1 C2S H2S2 111.7 . . ?
O6S C2S H2S3 110.3 . . ?
H2S1 C2S H2S3 105.6 . . ?
H2S2 C2S H2S3 110.6 . . ?
C1S O5S H5S 102.4 . . ?
C2S O6S H6S 107.2 . . ?
O18 C36 C35 104.8(16) . . ?
O18 C36 H36A 110.8 . . ?
C35 C36 H36A 110.8 . . ?
O18 C36 H36B 110.8 . . ?
C35 C36 H36B 110.8 . . ?
H36A C36 H36B 108.9 . . ?
C36 O18 H18A 96.8 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        28.62
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         2.669
_refine_diff_density_min         -2.097
_refine_diff_density_rms         0.189
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_g3
_audit_block_doi                 10.5517/ccyqfnq
_database_code_depnum_ccdc_archive 'CCDC 885504'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/ic301784m 2012
_audit_update_record             
;
2012-06-07 deposited with the CCDC.
2018-09-02 downloaded from the CCDC.
;
#TrackingRef '3 Co2Dy2final.cif'

#==========================================================================

_audit_creation_method           SHELXL-97
_audit_creation_date             '9 November 2005'
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H70 Co2 Dy2 N4 O27'
_chemical_formula_weight         1553.90

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I41/a

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

_cell_length_a                   40.986(6)
_cell_length_b                   40.986(6)
_cell_length_c                   15.985(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     26852(9)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    174458
_cell_measurement_theta_min      1.37
_cell_measurement_theta_max      25.00

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             12384
_exptl_absorpt_coefficient_mu    2.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         '3BM1 dipole'
_diffrn_radiation_monochromator  'double crystal'
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       'scans in phi'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            174458
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11791
_reflns_number_gt                11562
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Blu-Ice (McPhillips et al, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The crystal was run on the Australian synchrotron in which we were
restricted to only one 360 degree phi scan. The compound was merohedrally
twinned and was solved using the appropriate twin command.
The asymmetric unit contains two halves of two near identical clusters,
with both lying upon an inversion centre.
It was found that all the solvent molecules
assigned are set at half occupancy. Bond (DFIX) and thermal (ISOR, SIMU, DELU)
restraints are placed on these. The free alcohol arms of the teaH ligands are
all disordered over two positions. All non H-atoms are refined anisotropically
and H-atoms are placed in calculated positions, except for those on solvent
water molecules which were left out.The large residual electron density
is found within 0.8 A of the Dy site. As mentioned it was found that there are two
distinct molecules within the same crystal. The Z value of 16 is the sum total
of both molecules found within the unit cell.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0906P)²+496.9108P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11791
_refine_ls_number_parameters     787
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1572
_refine_ls_wR_factor_gt          0.1565
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.049
_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
Dy1 Dy 0.299024(9) 0.246072(11) 0.77110(3) 0.02320(12) Uani 1 1 d . . .
Co1 Co 0.25420(3) 0.31273(3) 0.75762(7) 0.0200(3) Uani 1 1 d . . .
O1 O 0.25518(14) 0.27341(14) 0.6916(3) 0.0183(12) Uani 1 1 d . . .
N1 N 0.2528(2) 0.34893(17) 0.8380(5) 0.0290(17) Uani 1 1 d . . .
C1 C 0.2604(2) 0.2739(2) 0.6030(5) 0.0248(19) Uani 1 1 d . . .
H1A H 0.2639 0.2965 0.5845 0.037 Uiso 1 1 calc R . .
H1B H 0.2413 0.2649 0.5745 0.037 Uiso 1 1 calc R . .
H1C H 0.2797 0.2608 0.5894 0.037 Uiso 1 1 calc R . .
Dy2 Dy -0.001644(12) 0.549630(10) 1.00583(2) 0.02283(13) Uani 1 1 d . . .
Co2 Co 0.06290(3) 0.50237(4) 1.00151(8) 0.0202(2) Uani 1 1 d . . .
O2 O 0.22828(15) 0.33649(15) 0.6797(4) 0.0249(13) Uani 1 1 d . . .
N2 N 0.3408(3) 0.2515(3) 0.9491(8) 0.066(3) Uani 1 1 d . . .
C2 C 0.2042(2) 0.3273(2) 0.6404(5) 0.0243(19) Uani 1 1 d . . .
O3 O 0.19114(16) 0.29899(16) 0.6436(4) 0.0279(15) Uani 1 1 d . . .
N3 N 0.10013(18) 0.5019(2) 1.0788(5) 0.0318(18) Uani 1 1 d . . .
C3 C 0.1873(2) 0.3529(2) 0.5872(5) 0.029(2) Uani 1 1 d . . .
O4 O 0.21668(16) 0.29529(16) 0.8107(4) 0.0275(15) Uani 1 1 d . . .
C4 C 0.1582(3) 0.3453(3) 0.5465(6) 0.041(3) Uani 1 1 d . . .
H4 H 0.1488 0.3242 0.5499 0.049 Uiso 1 1 calc R . .
O5 O 0.28151(15) 0.29220(15) 0.8357(4) 0.0232(13) Uani 1 1 d . . .
C5 C 0.1437(4) 0.3700(4) 0.5010(8) 0.059(4) Uani 1 1 d . . .
H5 H 0.1234 0.3658 0.4741 0.071 Uiso 1 1 calc R . .
O6 O 0.2470(9) 0.4393(6) 0.813(2) 0.086(9) Uani 0.37(2) 1 d PDU A 1
H6A H 0.2466 0.4552 0.8458 0.103 Uiso 0.37(2) 1 calc PR A 1
C6 C 0.1575(4) 0.4009(3) 0.4933(8) 0.069(5) Uani 1 1 d . . .
H6 H 0.1469 0.4174 0.4618 0.082 Uiso 1 1 calc R . .
O7 O 0.29133(16) 0.33084(15) 0.6969(4) 0.0283(14) Uani 1 1 d . . .
C7 C 0.1859(4) 0.4068(3) 0.5307(10) 0.071(5) Uani 1 1 d . . .
H7 H 0.1962 0.4273 0.5228 0.085 Uiso 1 1 calc R . .
O8 O 0.32464(17) 0.28702(17) 0.6952(5) 0.0346(16) Uani 1 1 d . . .
C8 C 0.2008(3) 0.3836(2) 0.5811(6) 0.034(2) Uani 1 1 d . . .
H8 H 0.2202 0.3889 0.6111 0.041 Uiso 1 1 calc R . .
O9 O 0.34415(17) 0.25827(19) 0.8696(5) 0.0401(18) Uani 1 1 d . . .
C9 C 0.2068(4) 0.3135(3) 0.8808(8) 0.056(3) Uani 1 1 d U . .
H9A H 0.2154 0.3030 0.9321 0.067 Uiso 1 1 calc R . .
H9B H 0.1827 0.3134 0.8842 0.067 Uiso 1 1 calc R . .
O10 O 0.3133(3) 0.2493(3) 0.9832(7) 0.089(3) Uani 1 1 d . . .
C10 C 0.2183(4) 0.3469(3) 0.8772(9) 0.065(4) Uani 1 1 d . . .
H10A H 0.2188 0.3561 0.9344 0.078 Uiso 1 1 calc R . .
H10B H 0.2029 0.3601 0.8435 0.078 Uiso 1 1 calc R . .
O11 O 0.3649(3) 0.2469(4) 0.9995(7) 0.085(4) Uani 1 1 d . . .
C11 C 0.2776(4) 0.3423(4) 0.8995(11) 0.078(4) Uani 1 1 d U . .
H11A H 0.2935 0.3605 0.8982 0.094 Uiso 1 1 calc R . .
H11B H 0.2672 0.3425 0.9554 0.094 Uiso 1 1 calc R . .
O12 O 0.34891(18) 0.2261(2) 0.7097(6) 0.046(2) Uani 1 1 d D . .
C12 C 0.2945(3) 0.3140(3) 0.8920(8) 0.043(3) Uani 1 1 d . . .
H12A H 0.2957 0.3034 0.9475 0.052 Uiso 1 1 calc R . .
H12B H 0.3171 0.3192 0.8746 0.052 Uiso 1 1 calc R . .
O13 O 0.02255(13) 0.50154(15) 0.9394(3) 0.0189(11) Uani 1 1 d . . .
C13 C 0.2549(5) 0.3822(3) 0.7991(9) 0.076(5) Uani 1 1 d . A .
H13A H 0.2747 0.3828 0.7638 0.092 Uiso 1 1 calc R . .
H13B H 0.2359 0.3849 0.7613 0.092 Uiso 1 1 calc R . .
O14 O 0.08431(15) 0.47231(19) 0.9271(4) 0.0311(16) Uani 1 1 d . . .
C14 C 0.2558(4) 0.4111(3) 0.8564(11) 0.078(4) Uani 1 1 d DU . .
H14A H 0.2406 0.4076 0.9036 0.094 Uiso 1 1 calc R A 1
H14B H 0.2781 0.4136 0.8795 0.094 Uiso 1 1 calc R A 1
O15 O 0.04412(16) 0.43584(17) 0.9036(4) 0.0280(14) Uani 1 1 d . . .
C15 C 0.3149(3) 0.3164(3) 0.6723(6) 0.033(2) Uani 1 1 d . . .
O16 O 0.04625(14) 0.46775(15) 1.0669(4) 0.0210(13) Uani 1 1 d . . .
C16 C 0.3364(3) 0.3338(3) 0.6104(6) 0.037(2) Uani 1 1 d . . .
O17 O 0.04314(16) 0.53317(18) 1.0736(4) 0.0268(14) Uani 1 1 d . . .
C17 C 0.3266(3) 0.3600(3) 0.5704(7) 0.049(3) Uani 1 1 d . . .
H17 H 0.3055 0.3681 0.5830 0.059 Uiso 1 1 calc R . .
C18 C 0.3449(5) 0.3768(4) 0.5105(8) 0.062(4) Uani 1 1 d . . .
H18 H 0.3364 0.3958 0.4842 0.074 Uiso 1 1 calc R . .
O19 O 0.08233(15) 0.53483(17) 0.9332(4) 0.0299(15) Uani 1 1 d . . .
C19 C 0.3739(5) 0.3660(5) 0.4915(9) 0.081(6) Uani 1 1 d . . .
H19 H 0.3868 0.3771 0.4514 0.098 Uiso 1 1 calc R . .
O20 O 0.03933(17) 0.57041(18) 0.9207(5) 0.0349(16) Uani 1 1 d . . .
C20 C 0.3862(4) 0.3365(4) 0.5325(10) 0.073(5) Uani 1 1 d . . .
H20 H 0.4070 0.3279 0.5183 0.088 Uiso 1 1 calc R . .
O21 O 0.0133(2) 0.59709(18) 1.0876(6) 0.050(2) Uani 1 1 d D . .
C21 C 0.3672(4) 0.3213(3) 0.5922(10) 0.061(4) Uani 1 1 d . . .
H21 H 0.3750 0.3024 0.6205 0.074 Uiso 1 1 calc R . .
O22 O -0.0207(2) 0.5970(2) 0.9270(5) 0.057(2) Uani 1 1 d D . .
C22 C 0.3690(5) 0.1990(5) 0.7253(15) 0.110(8) Uani 1 1 d D . .
H22A H 0.3914 0.2040 0.7085 0.164 Uiso 1 1 calc R . .
H22B H 0.3611 0.1802 0.6931 0.164 Uiso 1 1 calc R . .
H22C H 0.3685 0.1938 0.7851 0.164 Uiso 1 1 calc R . .
C23 C 0.0222(2) 0.5033(3) 0.8492(5) 0.0266(19) Uani 1 1 d . . .
H23A H 0.0114 0.5235 0.8316 0.040 Uiso 1 1 calc R . .
H23B H 0.0104 0.4845 0.8265 0.040 Uiso 1 1 calc R . .
H23C H 0.0447 0.5031 0.8282 0.040 Uiso 1 1 calc R . .
C24 C 0.0730(2) 0.4468(2) 0.8958(5) 0.024(2) Uani 1 1 d . . .
C25 C 0.0957(3) 0.4276(2) 0.8402(5) 0.031(2) Uani 1 1 d . . .
C26 C 0.0846(3) 0.4021(3) 0.7974(7) 0.048(3) Uani 1 1 d . . .
H26 H 0.0622 0.3964 0.8022 0.058 Uiso 1 1 calc R . .
C27 C 0.1045(5) 0.3832(4) 0.7461(8) 0.068(5) Uani 1 1 d . . .
H27 H 0.0963 0.3644 0.7183 0.082 Uiso 1 1 calc R . .
C28 C 0.1365(4) 0.3928(4) 0.7369(10) 0.069(4) Uani 1 1 d U . .
H28 H 0.1505 0.3805 0.7014 0.082 Uiso 1 1 calc R . .
C29 C 0.1491(4) 0.4204(4) 0.7788(9) 0.062(4) Uani 1 1 d . . .
H29 H 0.1711 0.4272 0.7717 0.075 Uiso 1 1 calc R . .
C30 C 0.1273(3) 0.4375(3) 0.8321(7) 0.050(3) Uani 1 1 d . . .
H30 H 0.1348 0.4559 0.8625 0.060 Uiso 1 1 calc R . .
C31 C 0.0627(4) 0.4623(4) 1.1375(10) 0.068(4) Uani 1 1 d U . .
H31A H 0.0630 0.4386 1.1492 0.081 Uiso 1 1 calc R . .
H31B H 0.0513 0.4733 1.1845 0.081 Uiso 1 1 calc R . .
C32 C 0.0968(3) 0.4746(4) 1.1324(11) 0.075(5) Uani 1 1 d . . .
H32A H 0.1043 0.4807 1.1892 0.090 Uiso 1 1 calc R . .
H32B H 0.1111 0.4568 1.1120 0.090 Uiso 1 1 calc R . .
C33 C 0.0967(3) 0.5341(4) 1.1266(10) 0.073(5) Uani 1 1 d . . .
H33A H 0.1056 0.5313 1.1837 0.087 Uiso 1 1 calc R . .
H33B H 0.1099 0.5510 1.0981 0.087 Uiso 1 1 calc R . .
C34 C 0.0652(3) 0.5447(4) 1.1324(9) 0.067(5) Uani 1 1 d . . .
H34A H 0.0654 0.5688 1.1291 0.080 Uiso 1 1 calc R . .
H34B H 0.0569 0.5388 1.1886 0.080 Uiso 1 1 calc R . .
C35 C 0.1330(3) 0.5042(5) 1.0346(9) 0.078(5) Uani 1 1 d . F .
H35A H 0.1320 0.5229 0.9956 0.093 Uiso 1 1 calc R . .
H35B H 0.1356 0.4843 1.0002 0.093 Uiso 1 1 calc R . .
H36 H 0.363(2) 0.234(2) 0.672(8) 0.093 Uiso 1 1 d D . .
C37 C 0.0682(3) 0.5614(3) 0.9042(6) 0.035(2) Uani 1 1 d . . .
C38 C 0.0884(3) 0.5807(3) 0.8450(6) 0.037(3) Uani 1 1 d . . .
C39 C 0.1196(3) 0.5711(3) 0.8237(7) 0.053(4) Uani 1 1 d . . .
H39 H 0.1290 0.5515 0.8443 0.064 Uiso 1 1 calc R . .
C40 C 0.1364(4) 0.5920(4) 0.7699(9) 0.065(4) Uani 1 1 d . . .
H40 H 0.1588 0.5875 0.7587 0.077 Uiso 1 1 calc R . .
C41 C 0.1225(5) 0.6183(5) 0.7328(9) 0.083(6) Uani 1 1 d . . .
H41 H 0.1343 0.6307 0.6926 0.099 Uiso 1 1 calc R . .
C42 C 0.0920(4) 0.6267(4) 0.7535(8) 0.063(4) Uani 1 1 d . . .
H42 H 0.0825 0.6456 0.7296 0.075 Uiso 1 1 calc R . .
C43 C 0.0743(3) 0.6081(3) 0.8089(7) 0.053(3) Uani 1 1 d . . .
H43 H 0.0526 0.6139 0.8224 0.063 Uiso 1 1 calc R . .
C44 C 0.0358(6) 0.6215(4) 1.0697(11) 0.113(9) Uani 1 1 d . . .
H44A H 0.0490 0.6150 1.0214 0.169 Uiso 1 1 calc R . .
H44B H 0.0501 0.6248 1.1183 0.169 Uiso 1 1 calc R . .
H44C H 0.0243 0.6418 1.0570 0.169 Uiso 1 1 calc R . .
C45 C -0.0499(5) 0.6145(5) 0.9473(12) 0.115(9) Uani 1 1 d . . .
H45A H -0.0677 0.5990 0.9573 0.172 Uiso 1 1 calc R . .
H45B H -0.0557 0.6289 0.9007 0.172 Uiso 1 1 calc R . .
H45C H -0.0463 0.6276 0.9977 0.172 Uiso 1 1 calc R . .
O6' O 0.2241(5) 0.4219(6) 0.8659(18) 0.120(8) Uani 0.63(2) 1 d PDU A 2
H6' H 0.2163 0.4267 0.8188 0.144 Uiso 0.63(2) 1 calc PR A 2
H21A H 0.008(6) 0.611(4) 1.130(9) 0.144 Uiso 1 1 d D . .
O1S O -0.0052(4) 0.6385(4) 0.8019(8) 0.124(6) Uani 1 1 d . . .
N1S N -0.0006(5) 0.6194(6) 0.7420(9) 0.108(7) Uani 1 1 d . . .
C1S C 0.2583(10) 0.4508(10) 0.618(3) 0.093(11) Uani 0.50 1 d PU B 5
H1S1 H 0.2697 0.4714 0.6073 0.139 Uiso 0.50 1 calc PR B 5
H1S2 H 0.2491 0.4425 0.5656 0.139 Uiso 0.50 1 calc PR B 5
H1S3 H 0.2736 0.4348 0.6409 0.139 Uiso 0.50 1 calc PR B 5
O2S O -0.0015(5) 0.5902(5) 0.7370(12) 0.135(7) Uani 1 1 d . . .
C2S C -0.0428(14) 0.2981(14) 1.098(4) 0.133(18) Uani 0.50 1 d PU . .
H2S1 H -0.0231 0.2958 1.0630 0.199 Uiso 0.50 1 d P . .
H2S2 H -0.0512 0.3208 1.0898 0.199 Uiso 0.50 1 d P . .
H2S3 H -0.0595 0.2829 1.0777 0.199 Uiso 0.50 1 d P . .
O3S O 0.0062(3) 0.6374(4) 0.6689(8) 0.096(4) Uani 1 1 d . . .
O4S O 0.1972(12) 0.5112(12) 0.856(3) 0.197(19) Uani 0.50 1 d PU . .
O5S O 0.2350(10) 0.4558(10) 0.671(3) 0.151(13) Uani 0.50 1 d PU B 5
H5S H 0.2299 0.4395 0.6944 0.181 Uiso 0.50 1 d P C 5
O6S O -0.0342(14) 0.2923(14) 1.199(4) 0.22(2) Uani 0.50 1 d PU . .
H6S H -0.0345 0.3096 1.2228 0.268 Uiso 0.50 1 d P . .
O7S O 0.2563(10) 0.4618(10) 0.527(3) 0.147(13) Uani 0.50 1 d PU D 6
C36 C 0.1644(4) 0.5080(5) 1.0880(11) 0.077(4) Uani 1 1 d DU . .
H36A H 0.1639 0.5284 1.1213 0.116 Uiso 1 1 calc R E 4
H36B H 0.1675 0.4892 1.1259 0.116 Uiso 1 1 calc R E 4
O18 O 0.1658(10) 0.4797(8) 1.148(2) 0.141(15) Uani 0.47(3) 1 d PDU F 3
H18A H 0.1578 0.4624 1.1130 0.170 Uiso 0.47 1 d P F 3
O18' O 0.1904(9) 0.5093(11) 1.022(2) 0.200 Uani 0.53(3) 1 d PDU F 4
H18' H 0.1871 0.4945 0.9866 0.240 Uiso 0.53(3) 1 calc PR F 4
H43A H -0.0154 0.5938 0.8698 0.240 Uiso 1 1 d D . .


_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
Dy1 O4 2.235(6) 13_556 ?
Dy1 O5 2.270(6) . ?
Dy1 O8 2.322(7) . ?
Dy1 O3 2.331(7) 13_556 ?
Dy1 O12 2.412(7) . ?
Dy1 O1 2.435(6) 13_556 ?
Dy1 O1 2.470(6) . ?
Dy1 O9 2.480(7) . ?
Dy1 Co1 3.2829(13) 13_556 ?
Dy1 Co1 3.2994(14) . ?
Co1 O5 1.876(6) . ?
Co1 O4 1.896(7) . ?
Co1 O2 1.905(6) . ?
Co1 O1 1.927(6) . ?
Co1 O7 1.952(6) . ?
Co1 N1 1.964(7) . ?
Co1 Dy1 3.2828(13) 13_556 ?
O1 C1 1.432(9) . ?
O1 Dy1 2.435(6) 13_556 ?
N1 C11 1.443(17) . ?
N1 C13 1.502(14) . ?
N1 C10 1.549(17) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Dy2 O17 2.235(6) . ?
Dy2 O16 2.281(6) 9_567 ?
Dy2 O20 2.324(7) . ?
Dy2 O15 2.341(6) 9_567 ?
Dy2 O21 2.422(8) . ?
Dy2 O13 2.428(6) 9_567 ?
Dy2 O22 2.441(7) . ?
Dy2 O13 2.448(6) . ?
Dy2 Co2 3.2796(14) . ?
Dy2 Co2 3.2953(14) 9_567 ?
Co2 O16 1.890(6) . ?
Co2 O17 1.891(7) . ?
Co2 O19 1.896(7) . ?
Co2 O14 1.924(7) . ?
Co2 O13 1.929(6) . ?
Co2 N3 1.964(8) . ?
Co2 Dy2 3.2955(14) 9_567 ?
O2 C2 1.229(12) . ?
N2 O10 1.254(17) . ?
N2 O11 1.289(14) . ?
N2 O9 1.310(15) . ?
C2 O3 1.281(11) . ?
C2 C3 1.515(12) . ?
O3 Dy1 2.331(7) 13_556 ?
N3 C32 1.414(16) . ?
N3 C35 1.525(13) . ?
N3 C33 1.533(15) . ?
C3 C8 1.379(15) . ?
C3 C4 1.394(15) . ?
O4 C9 1.405(12) . ?
O4 Dy1 2.235(6) 13_556 ?
C4 C5 1.381(17) . ?
C4 H4 0.9500 . ?
O5 C12 1.376(12) . ?
C5 C6 1.39(2) . ?
C5 H5 0.9500 . ?
O6 C14 1.399(10) . ?
O6 H6A 0.8400 . ?
C6 C7 1.33(2) . ?
C6 H6 0.9500 . ?
O7 C15 1.199(13) . ?
C7 C8 1.387(15) . ?
C7 H7 0.9500 . ?
O8 C15 1.320(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.449(18) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.357(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
O12 C22 1.405(18) . ?
O12 H36 0.901(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O13 C23 1.445(9) . ?
O13 Dy2 2.429(6) 9_567 ?
C13 C14 1.498(19) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
O14 C24 1.249(12) . ?
C14 O6' 1.385(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O15 C24 1.270(11) . ?
O15 Dy2 2.341(6) 9_567 ?
C15 C16 1.506(13) . ?
O16 C31 1.333(16) . ?
O16 Dy2 2.281(6) 9_567 ?
C16 C17 1.313(17) . ?
C16 C21 1.392(19) . ?
O17 C34 1.388(13) . ?
C17 C18 1.397(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.30(3) . ?
C18 H18 0.9500 . ?
O19 C37 1.316(14) . ?
C19 C20 1.47(3) . ?
C19 H19 0.9500 . ?
O20 C37 1.268(14) . ?
C20 C21 1.381(17) . ?
C20 H20 0.9500 . ?
O21 C44 1.391(16) . ?
O21 H21A 0.902(10) . ?
C21 H21 0.9500 . ?
O22 C45 1.435(17) . ?
O22 H43A 0.9498 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.507(12) . ?
C25 C26 1.331(17) . ?
C25 C30 1.365(17) . ?
C26 C27 1.390(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.38(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.41(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.419(15) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.490(19) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.364(17) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.550(19) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C37 C38 1.487(13) . ?
C38 C39 1.378(17) . ?
C38 C43 1.387(18) . ?
C39 C40 1.397(17) . ?
C39 H39 0.9500 . ?
C40 C41 1.36(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.34(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.375(16) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O6' H6' 0.8400 . ?
O1S N1S 1.25(2) . ?
N1S O2S 1.20(3) . ?
N1S O3S 1.41(2) . ?
C1S O5S 1.29(5) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S O6S 1.66(8) . ?
C2S H2S1 0.9863 . ?
C2S H2S2 1.0013 . ?
C2S H2S3 0.9781 . ?
O5S H5S 0.7941 . ?
O6S H6S 0.8097 . ?
C36 O18' 1.502(10) . ?
C36 O18 1.510(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O18 H18A 0.9632 . ?
O18' H18' 0.8400 . ?

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
O4 Dy1 O5 143.7(2) 13_556 . ?
O4 Dy1 O8 111.9(3) 13_556 . ?
O5 Dy1 O8 77.2(3) . . ?
O4 Dy1 O3 77.9(2) 13_556 13_556 ?
O5 Dy1 O3 116.7(2) . 13_556 ?
O8 Dy1 O3 143.2(2) . 13_556 ?
O4 Dy1 O12 75.4(3) 13_556 . ?
O5 Dy1 O12 137.4(3) . . ?
O8 Dy1 O12 69.5(3) . . ?
O3 Dy1 O12 79.8(3) 13_556 . ?
O4 Dy1 O1 68.4(2) 13_556 13_556 ?
O5 Dy1 O1 82.7(2) . 13_556 ?
O8 Dy1 O1 141.0(2) . 13_556 ?
O3 Dy1 O1 75.8(2) 13_556 13_556 ?
O12 Dy1 O1 139.6(2) . 13_556 ?
O4 Dy1 O1 80.4(2) 13_556 . ?
O5 Dy1 O1 68.0(2) . . ?
O8 Dy1 O1 74.5(2) . . ?
O3 Dy1 O1 141.9(2) 13_556 . ?
O12 Dy1 O1 124.2(3) . . ?
O1 Dy1 O1 67.1(2) 13_556 . ?
O4 Dy1 O9 137.6(3) 13_556 . ?
O5 Dy1 O9 77.3(2) . . ?
O8 Dy1 O9 81.3(3) . . ?
O3 Dy1 O9 70.1(2) 13_556 . ?
O12 Dy1 O9 72.2(3) . . ?
O1 Dy1 O9 126.2(2) 13_556 . ?
O1 Dy1 O9 141.1(2) . . ?
O4 Dy1 Co1 33.92(17) 13_556 13_556 ?
O5 Dy1 Co1 117.70(16) . 13_556 ?
O8 Dy1 Co1 139.28(19) . 13_556 ?
O3 Dy1 Co1 67.35(16) 13_556 13_556 ?
O12 Dy1 Co1 104.9(2) . 13_556 ?
O1 Dy1 Co1 35.64(14) 13_556 13_556 ?
O1 Dy1 Co1 77.16(13) . 13_556 ?
O9 Dy1 Co1 137.08(18) . 13_556 ?
O4 Dy1 Co1 115.43(18) 13_556 . ?
O5 Dy1 Co1 33.29(16) . . ?
O8 Dy1 Co1 67.62(18) . . ?
O3 Dy1 Co1 142.25(17) 13_556 . ?
O12 Dy1 Co1 136.6(2) . . ?
O1 Dy1 Co1 77.26(14) 13_556 . ?
O1 Dy1 Co1 35.47(13) . . ?
O9 Dy1 Co1 106.85(19) . . ?
Co1 Dy1 Co1 103.23(3) 13_556 . ?
O5 Co1 O4 91.0(3) . . ?
O5 Co1 O2 175.7(3) . . ?
O4 Co1 O2 91.9(3) . . ?
O5 Co1 O1 88.7(3) . . ?
O4 Co1 O1 86.9(3) . . ?
O2 Co1 O1 94.6(3) . . ?
O5 Co1 O7 92.1(3) . . ?
O4 Co1 O7 176.6(3) . . ?
O2 Co1 O7 85.1(3) . . ?
O1 Co1 O7 91.7(3) . . ?
O5 Co1 N1 85.5(3) . . ?
O4 Co1 N1 88.1(3) . . ?
O2 Co1 N1 91.4(3) . . ?
O1 Co1 N1 172.3(3) . . ?
O7 Co1 N1 93.5(3) . . ?
O5 Co1 Dy1 99.22(19) . 13_556 ?
O4 Co1 Dy1 41.14(19) . 13_556 ?
O2 Co1 Dy1 85.03(19) . 13_556 ?
O1 Co1 Dy1 47.42(17) . 13_556 ?
O7 Co1 Dy1 136.69(19) . 13_556 ?
N1 Co1 Dy1 128.8(3) . 13_556 ?
O5 Co1 Dy1 41.64(19) . . ?
O4 Co1 Dy1 96.3(2) . . ?
O2 Co1 Dy1 140.93(19) . . ?
O1 Co1 Dy1 48.06(17) . . ?
O7 Co1 Dy1 85.0(2) . . ?
N1 Co1 Dy1 126.8(2) . . ?
Dy1 Co1 Dy1 76.78(3) 13_556 . ?
C1 O1 Co1 122.2(5) . . ?
C1 O1 Dy1 112.6(5) . 13_556 ?
Co1 O1 Dy1 96.9(2) . 13_556 ?
C1 O1 Dy1 113.9(5) . . ?
Co1 O1 Dy1 96.5(2) . . ?
Dy1 O1 Dy1 112.9(2) 13_556 . ?
C11 N1 C13 114.4(12) . . ?
C11 N1 C10 111.1(11) . . ?
C13 N1 C10 105.6(11) . . ?
C11 N1 Co1 106.4(8) . . ?
C13 N1 Co1 114.4(7) . . ?
C10 N1 Co1 104.6(6) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O17 Dy2 O16 144.2(2) . 9_567 ?
O17 Dy2 O20 78.5(3) . . ?
O16 Dy2 O20 113.3(2) 9_567 . ?
O17 Dy2 O15 112.8(2) . 9_567 ?
O16 Dy2 O15 78.4(2) 9_567 9_567 ?
O20 Dy2 O15 143.7(3) . 9_567 ?
O17 Dy2 O21 76.9(3) . . ?
O16 Dy2 O21 136.7(3) 9_567 . ?
O20 Dy2 O21 80.8(3) . . ?
O15 Dy2 O21 69.5(3) 9_567 . ?
O17 Dy2 O13 81.6(2) . 9_567 ?
O16 Dy2 O13 68.3(2) 9_567 9_567 ?
O20 Dy2 O13 141.5(2) . 9_567 ?
O15 Dy2 O13 74.6(2) 9_567 9_567 ?
O21 Dy2 O13 126.0(3) . 9_567 ?
O17 Dy2 O22 138.8(3) . . ?
O16 Dy2 O22 74.3(3) 9_567 . ?
O20 Dy2 O22 68.7(3) . . ?
O15 Dy2 O22 83.0(2) 9_567 . ?
O21 Dy2 O22 73.8(3) . . ?
O13 Dy2 O22 139.4(3) 9_567 . ?
O17 Dy2 O13 68.6(2) . . ?
O16 Dy2 O13 81.5(2) 9_567 . ?
O20 Dy2 O13 75.4(2) . . ?
O15 Dy2 O13 140.7(2) 9_567 . ?
O21 Dy2 O13 141.1(3) . . ?
O13 Dy2 O13 66.7(2) 9_567 . ?
O22 Dy2 O13 123.1(2) . . ?
O17 Dy2 Co2 33.87(17) . . ?
O16 Dy2 Co2 116.84(15) 9_567 . ?
O20 Dy2 Co2 67.74(18) . . ?
O15 Dy2 Co2 139.75(16) 9_567 . ?
O21 Dy2 Co2 106.4(2) . . ?
O13 Dy2 Co2 77.42(14) 9_567 . ?
O22 Dy2 Co2 135.76(19) . . ?
O13 Dy2 Co2 35.78(13) . . ?
O17 Dy2 Co2 116.59(19) . 9_567 ?
O16 Dy2 Co2 33.81(16) 9_567 9_567 ?
O20 Dy2 Co2 140.08(19) . 9_567 ?
O15 Dy2 Co2 67.66(17) 9_567 9_567 ?
O21 Dy2 Co2 137.0(2) . 9_567 ?
O13 Dy2 Co2 35.46(13) 9_567 9_567 ?
O22 Dy2 Co2 104.6(2) . 9_567 ?
O13 Dy2 Co2 76.85(14) . 9_567 ?
Co2 Dy2 Co2 103.41(3) . 9_567 ?
O16 Co2 O17 90.5(3) . . ?
O16 Co2 O19 175.4(3) . . ?
O17 Co2 O19 93.6(3) . . ?
O16 Co2 O14 91.5(3) . . ?
O17 Co2 O14 177.7(3) . . ?
O19 Co2 O14 84.4(3) . . ?
O16 Co2 O13 87.8(3) . . ?
O17 Co2 O13 87.6(3) . . ?
O19 Co2 O13 94.4(3) . . ?
O14 Co2 O13 93.5(3) . . ?
O16 Co2 N3 85.7(3) . . ?
O17 Co2 N3 87.5(3) . . ?
O19 Co2 N3 92.5(3) . . ?
O14 Co2 N3 91.6(3) . . ?
O13 Co2 N3 171.8(3) . . ?
O16 Co2 Dy2 98.08(18) . . ?
O17 Co2 Dy2 41.19(19) . . ?
O19 Co2 Dy2 86.4(2) . . ?
O14 Co2 Dy2 139.39(19) . . ?
O13 Co2 Dy2 47.90(18) . . ?
N3 Co2 Dy2 128.3(3) . . ?
O16 Co2 Dy2 42.18(18) . 9_567 ?
O17 Co2 Dy2 97.3(2) . 9_567 ?
O19 Co2 Dy2 138.9(2) . 9_567 ?
O14 Co2 Dy2 84.9(2) . 9_567 ?
O13 Co2 Dy2 46.92(19) . 9_567 ?
N3 Co2 Dy2 127.4(3) . 9_567 ?
Dy2 Co2 Dy2 76.59(3) . 9_567 ?
C2 O2 Co1 128.8(6) . . ?
O10 N2 O11 114.1(13) . . ?
O10 N2 O9 122.2(11) . . ?
O11 N2 O9 123.8(13) . . ?
O2 C2 O3 126.3(8) . . ?
O2 C2 C3 116.3(8) . . ?
O3 C2 C3 117.3(9) . . ?
C2 O3 Dy1 132.1(6) . 13_556 ?
C32 N3 C35 114.4(12) . . ?
C32 N3 C33 111.8(12) . . ?
C35 N3 C33 105.0(11) . . ?
C32 N3 Co2 108.4(7) . . ?
C35 N3 Co2 113.2(7) . . ?
C33 N3 Co2 103.5(7) . . ?
C8 C3 C4 120.9(9) . . ?
C8 C3 C2 119.2(9) . . ?
C4 C3 C2 119.9(10) . . ?
C9 O4 Co1 112.9(7) . . ?
C9 O4 Dy1 141.8(7) . 13_556 ?
Co1 O4 Dy1 104.9(3) . 13_556 ?
C5 C4 C3 116.9(13) . . ?
C5 C4 H4 121.5 . . ?
C3 C4 H4 121.5 . . ?
C12 O5 Co1 112.1(6) . . ?
C12 O5 Dy1 135.7(6) . . ?
Co1 O5 Dy1 105.1(3) . . ?
C4 C5 C6 122.4(14) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C14 O6 H6A 109.5 . . ?
C7 C6 C5 118.8(12) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C15 O7 Co1 127.1(6) . . ?
C6 C7 C8 121.5(15) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C15 O8 Dy1 131.9(6) . . ?
C3 C8 C7 119.3(12) . . ?
C3 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
N2 O9 Dy1 119.6(7) . . ?
O4 C9 C10 112.2(10) . . ?
O4 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
O4 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 N1 111.2(10) . . ?
C9 C10 H10A 109.4 . . ?
N1 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
N1 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 N1 117.5(12) . . ?
C12 C11 H11A 107.9 . . ?
N1 C11 H11A 107.9 . . ?
C12 C11 H11B 107.9 . . ?
N1 C11 H11B 107.9 . . ?
H11A C11 H11B 107.2 . . ?
C22 O12 Dy1 133.8(10) . . ?
C22 O12 H36 92.2(15) . . ?
Dy1 O12 H36 134(2) . . ?
C11 C12 O5 114.5(11) . . ?
C11 C12 H12A 108.6 . . ?
O5 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
O5 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C23 O13 Co2 121.4(5) . . ?
C23 O13 Dy2 113.6(5) . 9_567 ?
Co2 O13 Dy2 97.6(2) . 9_567 ?
C23 O13 Dy2 112.9(5) . . ?
Co2 O13 Dy2 96.3(2) . . ?
Dy2 O13 Dy2 113.3(2) 9_567 . ?
C14 C13 N1 117.7(11) . . ?
C14 C13 H13A 107.9 . . ?
N1 C13 H13A 107.9 . . ?
C14 C13 H13B 107.9 . . ?
N1 C13 H13B 107.9 . . ?
H13A C13 H13B 107.2 . . ?
C24 O14 Co2 127.8(6) . . ?
O6' C14 O6 63.0(18) . . ?
O6' C14 C13 107.2(18) . . ?
O6 C14 C13 109.9(19) . . ?
O6' C14 H14A 50.9 . . ?
O6 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 . . ?
O6' C14 H14B 142.4 . . ?
O6 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C24 O15 Dy2 131.5(6) . 9_567 ?
O7 C15 O8 127.1(9) . . ?
O7 C15 C16 117.0(10) . . ?
O8 C15 C16 115.9(10) . . ?
C31 O16 Co2 114.3(7) . . ?
C31 O16 Dy2 141.7(7) . 9_567 ?
Co2 O16 Dy2 104.0(3) . 9_567 ?
C17 C16 C21 118.6(11) . . ?
C17 C16 C15 121.8(11) . . ?
C21 C16 C15 119.5(11) . . ?
C34 O17 Co2 111.2(7) . . ?
C34 O17 Dy2 139.5(8) . . ?
Co2 O17 Dy2 104.9(3) . . ?
C16 C17 C18 124.8(15) . . ?
C16 C17 H17 117.6 . . ?
C18 C17 H17 117.6 . . ?
C19 C18 C17 118.8(17) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C37 O19 Co2 126.7(6) . . ?
C18 C19 C20 119.5(14) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C37 O20 Dy2 133.6(7) . . ?
C21 C20 C19 119.1(16) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C44 O21 Dy2 129.3(9) . . ?
C44 O21 H21A 83(10) . . ?
Dy2 O21 H21A 147(10) . . ?
C20 C21 C16 119.3(15) . . ?
C20 C21 H21 120.4 . . ?
C16 C21 H21 120.4 . . ?
C45 O22 Dy2 123.3(8) . . ?
C45 O22 H43A 118.5 . . ?
Dy2 O22 H43A 108.3 . . ?
O12 C22 H22A 109.5 . . ?
O12 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O12 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O12 C22 H36 32.0(5) . . ?
H22A C22 H36 79.4 . . ?
H22B C22 H36 111.2 . . ?
H22C C22 H36 132.1 . . ?
O13 C23 H23A 109.5 . . ?
O13 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O13 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O14 C24 O15 127.1(8) . . ?
O14 C24 C25 116.2(8) . . ?
O15 C24 C25 116.6(9) . . ?
C26 C25 C30 120.4(10) . . ?
C26 C25 C24 120.2(10) . . ?
C30 C25 C24 119.3(10) . . ?
C25 C26 C27 122.9(15) . . ?
C25 C26 H26 118.6 . . ?
C27 C26 H26 118.6 . . ?
C28 C27 C26 117.5(16) . . ?
C28 C27 H27 121.2 . . ?
C26 C27 H27 121.2 . . ?
C27 C28 C29 121.7(12) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C28 C29 C30 116.8(15) . . ?
C28 C29 H29 121.6 . . ?
C30 C29 H29 121.6 . . ?
C25 C30 C29 120.6(14) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
O16 C31 C32 111.8(12) . . ?
O16 C31 H31A 109.3 . . ?
C32 C31 H31A 109.3 . . ?
O16 C31 H31B 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
N3 C32 C31 112.9(10) . . ?
N3 C32 H32A 109.0 . . ?
C31 C32 H32A 109.0 . . ?
N3 C32 H32B 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C34 C33 N3 113.3(10) . . ?
C34 C33 H33A 108.9 . . ?
N3 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
N3 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 O17 117.5(11) . . ?
C33 C34 H34A 107.9 . . ?
O17 C34 H34A 107.9 . . ?
C33 C34 H34B 107.9 . . ?
O17 C34 H34B 107.9 . . ?
H34A C34 H34B 107.2 . . ?
N3 C35 C36 119.0(11) . . ?
N3 C35 H35A 107.6 . . ?
C36 C35 H35A 107.6 . . ?
N3 C35 H35B 107.6 . . ?
C36 C35 H35B 107.6 . . ?
H35A C35 H35B 107.0 . . ?
O20 C37 O19 125.4(8) . . ?
O20 C37 C38 119.8(11) . . ?
O19 C37 C38 114.8(9) . . ?
C39 C38 C43 120.9(11) . . ?
C39 C38 C37 121.4(11) . . ?
C43 C38 C37 117.6(11) . . ?
C38 C39 C40 115.8(14) . . ?
C38 C39 H39 122.1 . . ?
C40 C39 H39 122.1 . . ?
C41 C40 C39 123.3(16) . . ?
C41 C40 H40 118.4 . . ?
C39 C40 H40 118.4 . . ?
C42 C41 C40 119.2(13) . . ?
C42 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
C41 C42 C43 120.7(18) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C42 C43 C38 119.8(15) . . ?
C42 C43 H43 120.1 . . ?
C38 C43 H43 120.1 . . ?
O21 C44 H44A 109.5 . . ?
O21 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O21 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O21 C44 H21A 35(4) . . ?
H44A C44 H21A 144.4 . . ?
H44B C44 H21A 89.3 . . ?
H44C C44 H21A 91.1 . . ?
O22 C45 H45A 109.5 . . ?
O22 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O22 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C14 O6' H6' 109.5 . . ?
O2S N1S O1S 132(2) . . ?
O2S N1S O3S 118.2(16) . . ?
O1S N1S O3S 110(2) . . ?
O6S C2S H2S1 111.1 . . ?
O6S C2S H2S2 109.3 . . ?
H2S1 C2S H2S2 107.3 . . ?
O6S C2S H2S3 112.0 . . ?
H2S1 C2S H2S3 109.1 . . ?
H2S2 C2S H2S3 107.9 . . ?
C1S O5S H5S 111.7 . . ?
C2S O6S H6S 109.6 . . ?
O18' C36 O18 117(3) . . ?
O18' C36 C35 102(2) . . ?
O18 C36 C35 108(2) . . ?
O18' C36 H36A 111.4 . . ?
O18 C36 H36A 107.8 . . ?
C35 C36 H36A 111.4 . . ?
O18' C36 H36B 111.4 . . ?
O18 C36 H36B 5.4 . . ?
C35 C36 H36B 111.4 . . ?
H36A C36 H36B 109.2 . . ?
C36 O18 H18A 100.3 . . ?
C36 O18' H18' 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.962
_refine_diff_density_min         -2.021
_refine_diff_density_rms         0.182



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_audit_block_doi                 10.5517/ccz9s89
_database_code_depnum_ccdc_archive 'CCDC 903131'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/ic301784m 2012
_audit_update_record             
;
2012-09-26 deposited with the CCDC.
2018-09-02 downloaded from the CCDC.
;
#TrackingRef '4 Y2Co2final.cif'

#==========================================================================

_audit_creation_method           SHELXL-97
_audit_creation_date             '9 November 2005'
_chemical_name_systematic        
;

;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45.50 H68 Co2 N4 O26.50 Y2'
_chemical_formula_weight         1390.70

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'
Y Y -2.7962 3.5667 '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

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

_cell_length_a                   40.969(6)
_cell_length_b                   40.969(6)
_cell_length_c                   16.039(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     26921(8)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    218496
_cell_measurement_theta_min      0.70
_cell_measurement_theta_max      27.14

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11376
_exptl_absorpt_coefficient_mu    2.266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71090
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         '3BM1 dipole'
_diffrn_radiation_monochromator  'double crystal'
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       'scans in phi'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            218496
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         0.70
_diffrn_reflns_theta_max         27.14
_reflns_number_total             14736
_reflns_number_gt                13758
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Blu-Ice (McPhillips et al, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The crystal was run on the Australian synchrotron in which we were
restricted to only one 360 degree phi scan. The compound was merohedrally
twinned and was solved using the appropriate twin command.
The asymmetric unit contains half of each cluster, with both lying
upon an inversion centre. The free alcohol arms of the teaH ligands are all
disordered over two positions. It was found that all the solvent molecules
assigned are set at half occupancy. Bond (DFIX) and thermal (ISOR, SIMU, DELU)
restraints are placed on these. All non H-atoms are refined anisotropically
and H-atoms are placed in calculated positions, except for those on solvent
water molecules which were left out. The large residual electron density
is found within 0.65 A of the Y site.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14736
_refine_ls_number_parameters     758
_refine_ls_number_restraints     238
_refine_ls_R_factor_all          0.1255
_refine_ls_R_factor_gt           0.1207
_refine_ls_wR_factor_ref         0.3463
_refine_ls_wR_factor_gt          0.3337
_refine_ls_goodness_of_fit_ref   1.699
_refine_ls_restrained_S_all      1.718
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002

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
Y1 Y 0.299083(16) 0.246584(19) 0.76772(6) 0.0339(2) Uani 1 1 d . . .
Co1 Co 0.25294(3) 0.31258(2) 0.75633(6) 0.0316(3) Uani 1 1 d . . .
O1 O 0.25378(12) 0.27271(11) 0.6919(3) 0.0279(9) Uani 1 1 d . . .
N1 N 0.2521(2) 0.34980(15) 0.8360(4) 0.0447(17) Uani 1 1 d . . .
C1 C 0.2587(2) 0.2734(2) 0.6028(4) 0.0416(19) Uani 1 1 d . . .
H1A H 0.2625 0.2959 0.5847 0.062 Uiso 1 1 calc R . .
H1B H 0.2393 0.2648 0.5747 0.062 Uiso 1 1 calc R . .
H1C H 0.2777 0.2600 0.5884 0.062 Uiso 1 1 calc R . .
Y2 Y -0.001209(18) 0.549542(17) 1.00602(4) 0.0286(2) Uani 1 1 d . . .
Co2 Co 0.06282(2) 0.50195(3) 1.00283(6) 0.0279(3) Uani 1 1 d . . .
O2 O 0.22725(16) 0.33695(14) 0.6794(4) 0.0444(14) Uani 1 1 d . . .
N2 N 0.3409(4) 0.2533(5) 0.9515(12) 0.121(4) Uani 1 1 d U . .
C2 C 0.2018(2) 0.32592(18) 0.6407(5) 0.0408(18) Uani 1 1 d . . .
O3 O 0.19070(15) 0.29707(16) 0.6448(4) 0.0473(14) Uani 1 1 d . . .
N3 N 0.10013(15) 0.5014(2) 1.0800(4) 0.0464(17) Uani 1 1 d . . .
C3 C 0.1853(3) 0.3501(3) 0.5885(5) 0.062(3) Uani 1 1 d . . .
O4 O 0.21659(14) 0.29469(14) 0.8149(4) 0.0389(13) Uani 1 1 d . . .
C4 C 0.1566(2) 0.3440(3) 0.5480(6) 0.053(2) Uani 1 1 d . . .
H4 H 0.1473 0.3228 0.5526 0.064 Uiso 1 1 calc R . .
O5 O 0.28166(13) 0.29267(13) 0.8305(4) 0.0388(13) Uani 1 1 d . . .
C5 C 0.1408(4) 0.3669(5) 0.5012(9) 0.092(6) Uani 1 1 d . . .
H5 H 0.1215 0.3609 0.4722 0.111 Uiso 1 1 calc R . .
O6 O 0.2438(6) 0.4398(5) 0.8132(16) 0.102(8) Uani 0.46(3) 1 d PDU A 1
H6A H 0.2443 0.4541 0.8508 0.122 Uiso 0.46(3) 1 calc PR A 1
C6 C 0.1521(5) 0.3976(4) 0.4954(8) 0.107(8) Uani 1 1 d . . .
H6 H 0.1400 0.4137 0.4659 0.128 Uiso 1 1 calc R . .
O7 O 0.28971(17) 0.33097(13) 0.6947(4) 0.0489(15) Uani 1 1 d . . .
C7 C 0.1821(5) 0.4056(3) 0.5340(8) 0.097(6) Uani 1 1 d . . .
H7 H 0.1915 0.4267 0.5288 0.117 Uiso 1 1 calc R . .
O8 O 0.32399(18) 0.28732(15) 0.6900(5) 0.064(2) Uani 1 1 d . . .
C8 C 0.1975(4) 0.3806(3) 0.5810(6) 0.068(3) Uani 1 1 d . . .
H8 H 0.2174 0.3856 0.6087 0.081 Uiso 1 1 calc R . .
O9 O 0.34457(18) 0.2600(2) 0.8593(7) 0.077(2) Uani 1 1 d U . .
C9 C 0.2083(4) 0.3136(3) 0.8859(6) 0.070(4) Uani 1 1 d . . .
H9A H 0.1845 0.3121 0.8955 0.084 Uiso 1 1 calc R . .
H9B H 0.2195 0.3045 0.9354 0.084 Uiso 1 1 calc R . .
O10 O 0.3146(5) 0.2491(4) 0.9961(10) 0.150(5) Uani 1 1 d U . .
C10 C 0.2171(3) 0.3467(3) 0.8773(9) 0.073(3) Uani 1 1 d U . .
H10A H 0.2172 0.3573 0.9328 0.088 Uiso 1 1 calc R . .
H10B H 0.2007 0.3580 0.8421 0.088 Uiso 1 1 calc R . .
O11 O 0.3654(4) 0.2467(4) 1.0016(7) 0.119(4) Uani 1 1 d U . .
C11 C 0.2795(4) 0.3459(3) 0.8878(9) 0.084(4) Uani 1 1 d U . .
H11A H 0.2732 0.3522 0.9452 0.101 Uiso 1 1 calc R . .
H11B H 0.2966 0.3613 0.8692 0.101 Uiso 1 1 calc R . .
O12 O 0.34784(18) 0.2271(2) 0.7032(6) 0.068(2) Uani 1 1 d D . .
C12 C 0.2938(3) 0.3128(3) 0.8909(7) 0.072(4) Uani 1 1 d . . .
H12A H 0.3178 0.3146 0.8841 0.086 Uiso 1 1 calc R . .
H12B H 0.2895 0.3031 0.9463 0.086 Uiso 1 1 calc R . .
O13 O 0.02229(11) 0.50139(13) 0.9401(3) 0.0283(9) Uani 1 1 d . . .
C13 C 0.2555(5) 0.3826(2) 0.7986(9) 0.087(5) Uani 1 1 d . A .
H13A H 0.2750 0.3815 0.7622 0.105 Uiso 1 1 calc R . .
H13B H 0.2365 0.3853 0.7611 0.105 Uiso 1 1 calc R . .
O14 O 0.08398(13) 0.47208(16) 0.9294(3) 0.0417(13) Uani 1 1 d . . .
C14 C 0.2582(5) 0.4112(4) 0.8424(12) 0.108(5) Uani 1 1 d DU . .
H14A H 0.2817 0.4157 0.8493 0.129 Uiso 1 1 calc R A 1
H14B H 0.2492 0.4071 0.8988 0.129 Uiso 1 1 calc R A 1
O15 O 0.04378(15) 0.43582(16) 0.9046(4) 0.0451(14) Uani 1 1 d . . .
C15 C 0.3148(2) 0.3154(2) 0.6677(6) 0.047(2) Uani 1 1 d . . .
O16 O 0.04594(11) 0.46751(13) 1.0664(3) 0.0299(10) Uani 1 1 d . . .
C16 C 0.3367(3) 0.3336(2) 0.6085(6) 0.054(2) Uani 1 1 d . . .
O17 O 0.04274(12) 0.53316(14) 1.0749(3) 0.0352(12) Uani 1 1 d . . .
C17 C 0.3251(3) 0.3612(3) 0.5685(6) 0.065(3) Uani 1 1 d . . .
H17 H 0.3038 0.3690 0.5809 0.078 Uiso 1 1 calc R . .
C18 C 0.3452(5) 0.3786(4) 0.5070(7) 0.086(5) Uani 1 1 d . . .
H18 H 0.3375 0.3976 0.4793 0.104 Uiso 1 1 calc R . .
O19 O 0.08221(13) 0.53497(18) 0.9351(4) 0.0469(15) Uani 1 1 d . . .
C19 C 0.3725(5) 0.3675(4) 0.4934(11) 0.103(6) Uani 1 1 d DU . .
H19 H 0.3869 0.3792 0.4578 0.124 Uiso 1 1 calc R . .
O20 O 0.03952(16) 0.56912(17) 0.9211(5) 0.0568(18) Uani 1 1 d . . .
C20 C 0.3825(4) 0.3399(4) 0.5262(10) 0.120(8) Uani 1 1 d D . .
H20 H 0.4026 0.3312 0.5068 0.144 Uiso 1 1 calc R . .
O21 O 0.0146(2) 0.59641(17) 1.0883(5) 0.080(3) Uani 1 1 d D . .
C21 C 0.3657(3) 0.3223(3) 0.5881(9) 0.081(4) Uani 1 1 d . . .
H21 H 0.3747 0.3034 0.6135 0.097 Uiso 1 1 calc R . .
O22 O -0.0188(2) 0.5977(2) 0.9295(5) 0.086(3) Uani 1 1 d D . .
C22 C 0.3739(5) 0.2002(6) 0.7225(8) 0.184(13) Uani 1 1 d DU . .
H22A H 0.3635 0.1878 0.7660 0.276 Uiso 1 1 d D . .
H22B H 0.3920 0.2129 0.7425 0.276 Uiso 1 1 d D . .
H22C H 0.3766 0.1899 0.6721 0.276 Uiso 1 1 d . . .
C23 C 0.02240(18) 0.5032(2) 0.8515(4) 0.0404(17) Uani 1 1 d . . .
H23A H 0.0140 0.5245 0.8340 0.061 Uiso 1 1 calc R . .
H23B H 0.0085 0.4859 0.8287 0.061 Uiso 1 1 calc R . .
H23C H 0.0448 0.5005 0.8310 0.061 Uiso 1 1 calc R . .
C24 C 0.0724(2) 0.4467(3) 0.8979(5) 0.050(2) Uani 1 1 d . . .
C25 C 0.0955(3) 0.4278(3) 0.8400(6) 0.061(3) Uani 1 1 d . . .
C26 C 0.0827(3) 0.4003(3) 0.8007(6) 0.069(4) Uani 1 1 d . . .
H26 H 0.0605 0.3943 0.8081 0.083 Uiso 1 1 calc R . .
C27 C 0.1033(4) 0.3823(4) 0.7506(9) 0.077(4) Uani 1 1 d U . .
H27 H 0.0956 0.3629 0.7245 0.092 Uiso 1 1 calc R . .
C28 C 0.1344(5) 0.3922(4) 0.7388(9) 0.093(5) Uani 1 1 d U . .
H28 H 0.1479 0.3800 0.7022 0.112 Uiso 1 1 calc R . .
C29 C 0.1477(4) 0.4204(4) 0.7795(7) 0.099(6) Uani 1 1 d . . .
H29 H 0.1696 0.4272 0.7711 0.119 Uiso 1 1 calc R . .
C30 C 0.1269(3) 0.4368(4) 0.8311(7) 0.082(5) Uani 1 1 d . . .
H30 H 0.1348 0.4551 0.8614 0.098 Uiso 1 1 calc R . .
C31 C 0.0618(3) 0.4618(3) 1.1375(8) 0.076(3) Uani 1 1 d U . .
H31A H 0.0618 0.4381 1.1491 0.091 Uiso 1 1 calc R . .
H31B H 0.0504 0.4729 1.1840 0.091 Uiso 1 1 calc R . .
C32 C 0.0965(3) 0.4740(3) 1.1320(10) 0.091(5) Uani 1 1 d . . .
H32A H 0.1042 0.4797 1.1887 0.109 Uiso 1 1 calc R . .
H32B H 0.1106 0.4562 1.1108 0.109 Uiso 1 1 calc R . .
C33 C 0.0973(3) 0.5349(3) 1.1264(8) 0.070(3) Uani 1 1 d U . .
H33A H 0.1083 0.5334 1.1812 0.084 Uiso 1 1 calc R . .
H33B H 0.1082 0.5521 1.0934 0.084 Uiso 1 1 calc R . .
C34 C 0.0651(3) 0.5431(4) 1.1378(8) 0.075(4) Uani 1 1 d . . .
H34A H 0.0637 0.5671 1.1433 0.089 Uiso 1 1 calc R . .
H34B H 0.0578 0.5335 1.1914 0.089 Uiso 1 1 calc R . .
C35 C 0.1325(2) 0.5035(5) 1.0336(8) 0.085(5) Uani 1 1 d . . .
H35A H 0.1315 0.5223 0.9947 0.102 Uiso 1 1 calc R . .
H35B H 0.1351 0.4835 0.9996 0.102 Uiso 1 1 calc R . .
H36 H 0.351(4) 0.239(3) 0.656(6) 0.102 Uiso 1 1 d D . .
C37 C 0.0691(2) 0.5592(3) 0.9052(7) 0.057(3) Uani 1 1 d . . .
C38 C 0.0881(2) 0.5800(3) 0.8461(6) 0.050(2) Uani 1 1 d . . .
C39 C 0.1200(3) 0.5690(3) 0.8247(7) 0.072(4) Uani 1 1 d . . .
H39 H 0.1284 0.5489 0.8452 0.087 Uiso 1 1 calc R . .
C40 C 0.1390(5) 0.5895(5) 0.7710(10) 0.111(8) Uani 1 1 d . . .
H40 H 0.1614 0.5851 0.7608 0.133 Uiso 1 1 calc R . .
C41 C 0.1232(4) 0.6164(4) 0.7337(10) 0.089(4) Uani 1 1 d DU . .
H41 H 0.1347 0.6285 0.6925 0.106 Uiso 1 1 calc R . .
C42 C 0.0937(4) 0.6257(4) 0.7529(8) 0.082(5) Uani 1 1 d D . .
H42 H 0.0845 0.6449 0.7292 0.099 Uiso 1 1 calc R . .
C43 C 0.0760(5) 0.6069(4) 0.8087(8) 0.113(7) Uani 1 1 d . . .
H43 H 0.0543 0.6132 0.8212 0.135 Uiso 1 1 calc R . .
C44 C 0.0390(6) 0.6196(4) 1.0727(11) 0.122(7) Uani 1 1 d . . .
H44A H 0.0293 0.6389 1.0466 0.183 Uiso 1 1 calc R . .
H44B H 0.0554 0.6103 1.0353 0.183 Uiso 1 1 calc R . .
H44C H 0.0494 0.6259 1.1254 0.183 Uiso 1 1 calc R . .
C45 C -0.0502(5) 0.6131(5) 0.9466(14) 0.124(7) Uani 1 1 d U . .
H45A H -0.0678 0.5972 0.9376 0.186 Uiso 1 1 calc R . .
H45B H -0.0533 0.6317 0.9091 0.186 Uiso 1 1 calc R . .
H45C H -0.0508 0.6206 1.0045 0.186 Uiso 1 1 calc R . .
O6' O 0.2281(5) 0.4203(7) 0.8740(19) 0.139(9) Uani 0.54(3) 1 d PDU A 2
H6' H 0.2159 0.4263 0.8348 0.167 Uiso 0.54(3) 1 calc PR A 2
H21A H 0.0135 0.5879 1.1400 0.167 Uiso 1 1 d D . .
H43A H -0.0155 0.5985 0.8728 0.167 Uiso 1 1 d D . .
O1S O -0.0060(4) 0.6392(5) 0.8037(10) 0.152(6) Uani 1 1 d U . .
N1S N 0.0013(4) 0.6182(4) 0.7434(7) 0.096(4) Uani 1 1 d DU . .
C1S C 0.2640(10) 0.4489(18) 0.628(5) 0.20(3) Uani 0.50 1 d PDU B 5
H1S1 H 0.2707 0.4731 0.6406 0.307 Uiso 0.50 1 d P C 5
H1S2 H 0.2557 0.4546 0.5615 0.307 Uiso 0.50 1 d P D 5
H1S3 H 0.2730 0.4342 0.6342 0.307 Uiso 0.50 1 d P E 5
O2S O -0.0010(4) 0.5894(5) 0.7444(9) 0.131(5) Uani 1 1 d U . .
O3S O 0.0065(3) 0.6354(3) 0.6761(9) 0.124(4) Uani 1 1 d DU . .
O4S O 0.1955(9) 0.5062(8) 0.840(2) 0.148(11) Uani 0.50 1 d PU . .
O5S O 0.2321(8) 0.4530(8) 0.656(2) 0.150(11) Uani 0.50 1 d PDU B 5
H5S H 0.2277 0.4591 0.7107 0.179 Uiso 0.50 1 d P F 5
O7S O 0.2519(9) 0.4618(9) 0.538(3) 0.159(12) Uani 0.50 1 d PU G 6
C36 C 0.1632(3) 0.5074(5) 1.0886(13) 0.115(5) Uani 1 1 d DU . .
H36A H 0.1803 0.5219 1.0656 0.137 Uiso 1 1 calc R . .
H36B H 0.1589 0.5119 1.1482 0.137 Uiso 1 1 calc R . .
O18 O 0.1665(6) 0.4744(4) 1.0681(10) 0.230(8) Uani 1 1 d DU . .
H18A H 0.1572 0.4638 1.1116 0.276 Uiso 1 1 d D . .


_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
Y1 O4 2.243(6) 13_556 ?
Y1 O5 2.256(5) . ?
Y1 O3 2.311(7) 13_556 ?
Y1 O8 2.320(6) . ?
Y1 O12 2.387(8) . ?
Y1 O1 2.395(5) 13_556 ?
Y1 O9 2.435(7) . ?
Y1 O1 2.464(5) . ?
Y1 Co1 3.2505(14) 13_556 ?
Co1 O5 1.861(6) . ?
Co1 O2 1.904(6) . ?
Co1 O4 1.908(6) . ?
Co1 O1 1.933(5) . ?
Co1 O7 1.953(6) . ?
Co1 N1 1.990(6) . ?
Co1 Y1 3.2508(14) 13_556 ?
O1 C1 1.444(7) . ?
O1 Y1 2.395(5) 13_556 ?
N1 C11 1.404(14) . ?
N1 C13 1.478(12) . ?
N1 C10 1.587(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Y2 O17 2.217(6) . ?
Y2 O16 2.280(5) 9_567 ?
Y2 O20 2.299(6) . ?
Y2 O15 2.336(6) 9_567 ?
Y2 O21 2.418(7) . ?
Y2 O13 2.418(5) 9_567 ?
Y2 O22 2.433(7) . ?
Y2 O13 2.436(5) . ?
Y2 Co2 3.2927(14) 9_567 ?
Co2 O16 1.873(5) . ?
Co2 O14 1.907(6) . ?
Co2 O19 1.908(6) . ?
Co2 O17 1.910(5) . ?
Co2 O13 1.942(5) . ?
Co2 N3 1.967(6) . ?
Co2 Y2 3.2928(14) 9_567 ?
O2 C2 1.295(11) . ?
N2 O10 1.30(2) . ?
N2 O11 1.31(2) . ?
N2 O9 1.51(2) . ?
C2 O3 1.268(11) . ?
C2 C3 1.463(11) . ?
O3 Y1 2.311(7) 13_556 ?
N3 C32 1.408(13) . ?
N3 C35 1.524(11) . ?
N3 C33 1.565(15) . ?
C3 C8 1.350(19) . ?
C3 C4 1.366(16) . ?
O4 C9 1.418(10) . ?
O4 Y1 2.243(6) 13_556 ?
C4 C5 1.364(15) . ?
C4 H4 0.9500 . ?
O5 C12 1.368(11) . ?
C5 C6 1.34(3) . ?
C5 H5 0.9500 . ?
O6 C14 1.394(10) . ?
O6 H6A 0.8400 . ?
C6 C7 1.42(3) . ?
C6 H6 0.9500 . ?
O7 C15 1.284(11) . ?
C7 C8 1.420(14) . ?
C7 H7 0.9500 . ?
O8 C15 1.263(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.407(17) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.477(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
O12 C22 1.56(3) . ?
O12 H36 0.903(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O13 C23 1.422(8) . ?
O13 Y2 2.418(5) 9_567 ?
C13 C14 1.371(19) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
O14 C24 1.249(12) . ?
C14 O6' 1.384(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O15 C24 1.260(12) . ?
O15 Y2 2.336(6) 9_567 ?
C15 C16 1.503(10) . ?
O16 C31 1.332(11) . ?
O16 Y2 2.280(5) 9_567 ?
C16 C21 1.317(17) . ?
C16 C17 1.384(15) . ?
O17 C34 1.422(10) . ?
C17 C18 1.469(19) . ?
C17 H17 0.9500 . ?
C18 C19 1.23(3) . ?
C18 H18 0.9500 . ?
O19 C37 1.227(13) . ?
C19 C20 1.311(10) . ?
C19 H19 0.9500 . ?
O20 C37 1.302(13) . ?
C20 C21 1.407(15) . ?
C20 H20 0.9500 . ?
O21 C44 1.402(17) . ?
O21 H21A 0.9018 . ?
C21 H21 0.9500 . ?
O22 C45 1.46(2) . ?
O22 H43A 0.9193 . ?
C22 H22A 0.9615 . ?
C22 H22B 0.9611 . ?
C22 H22C 0.9191 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.536(12) . ?
C25 C30 1.34(2) . ?
C25 C26 1.392(18) . ?
C26 C27 1.380(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.35(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.43(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.365(13) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.511(15) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.372(17) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.544(18) . ?
C35 O18 1.91(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C37 C38 1.493(11) . ?
C38 C43 1.35(2) . ?
C38 C39 1.425(16) . ?
C39 C40 1.430(15) . ?
C39 H39 0.9500 . ?
C40 C41 1.41(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.305(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.386(15) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O6' H6' 0.8400 . ?
O1S N1S 1.33(2) . ?
N1S O2S 1.18(2) . ?
N1S O3S 1.307(5) . ?
C1S O5S 1.394(10) . ?
C1S H1S1 1.0453 . ?
C1S H1S2 1.1478 . ?
C1S H1S3 0.7141 . ?
O5S H5S 0.9210 . ?
O7S H1S2 0.5020 . ?
C36 O18 1.401(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O18 H18A 0.9049 . ?

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
O4 Y1 O5 143.55(19) 13_556 . ?
O4 Y1 O3 80.0(2) 13_556 13_556 ?
O5 Y1 O3 115.7(2) . 13_556 ?
O4 Y1 O8 110.5(3) 13_556 . ?
O5 Y1 O8 77.1(2) . . ?
O3 Y1 O8 143.4(3) 13_556 . ?
O4 Y1 O12 74.4(3) 13_556 . ?
O5 Y1 O12 137.6(3) . . ?
O3 Y1 O12 81.5(3) 13_556 . ?
O8 Y1 O12 68.9(3) . . ?
O4 Y1 O1 69.64(18) 13_556 13_556 ?
O5 Y1 O1 82.50(19) . 13_556 ?
O3 Y1 O1 75.2(2) 13_556 13_556 ?
O8 Y1 O1 141.3(2) . 13_556 ?
O12 Y1 O1 139.8(2) . 13_556 ?
O4 Y1 O9 138.2(2) 13_556 . ?
O5 Y1 O9 77.5(2) . . ?
O3 Y1 O9 70.8(3) 13_556 . ?
O8 Y1 O9 79.9(3) . . ?
O12 Y1 O9 72.3(3) . . ?
O1 Y1 O9 127.1(3) 13_556 . ?
O4 Y1 O1 79.64(18) 13_556 . ?
O5 Y1 O1 67.55(18) . . ?
O3 Y1 O1 140.56(19) 13_556 . ?
O8 Y1 O1 75.7(2) . . ?
O12 Y1 O1 124.2(3) . . ?
O1 Y1 O1 66.15(17) 13_556 . ?
O9 Y1 O1 140.9(2) . . ?
O4 Y1 Co1 34.90(15) 13_556 13_556 ?
O5 Y1 Co1 118.01(15) . 13_556 ?
O3 Y1 Co1 67.27(16) 13_556 13_556 ?
O8 Y1 Co1 139.6(2) . 13_556 ?
O12 Y1 Co1 104.3(2) . 13_556 ?
O1 Y1 Co1 36.19(11) 13_556 13_556 ?
O9 Y1 Co1 137.9(2) . 13_556 ?
O1 Y1 Co1 76.79(11) . 13_556 ?
O5 Co1 O2 173.3(3) . . ?
O5 Co1 O4 90.6(3) . . ?
O2 Co1 O4 95.1(3) . . ?
O5 Co1 O1 87.7(2) . . ?
O2 Co1 O1 96.1(2) . . ?
O4 Co1 O1 87.3(2) . . ?
O5 Co1 O7 90.3(3) . . ?
O2 Co1 O7 84.1(3) . . ?
O4 Co1 O7 179.1(3) . . ?
O1 Co1 O7 92.4(2) . . ?
O5 Co1 N1 86.3(3) . . ?
O2 Co1 N1 90.3(3) . . ?
O4 Co1 N1 88.0(3) . . ?
O1 Co1 N1 172.3(2) . . ?
O7 Co1 N1 92.4(3) . . ?
O5 Co1 Y1 99.41(18) . 13_556 ?
O2 Co1 Y1 87.23(19) . 13_556 ?
O4 Co1 Y1 42.28(16) . 13_556 ?
O1 Co1 Y1 47.02(15) . 13_556 ?
O7 Co1 Y1 137.18(19) . 13_556 ?
N1 Co1 Y1 129.5(3) . 13_556 ?
C1 O1 Co1 121.0(4) . . ?
C1 O1 Y1 113.6(5) . 13_556 ?
Co1 O1 Y1 96.8(2) . 13_556 ?
C1 O1 Y1 113.1(4) . . ?
Co1 O1 Y1 96.70(19) . . ?
Y1 O1 Y1 113.85(17) 13_556 . ?
C11 N1 C13 105.6(11) . . ?
C11 N1 C10 117.8(10) . . ?
C13 N1 C10 109.2(9) . . ?
C11 N1 Co1 106.2(6) . . ?
C13 N1 Co1 115.7(6) . . ?
C10 N1 Co1 102.8(6) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O17 Y2 O16 144.52(19) . 9_567 ?
O17 Y2 O20 79.1(2) . . ?
O16 Y2 O20 112.8(2) 9_567 . ?
O17 Y2 O15 112.2(2) . 9_567 ?
O16 Y2 O15 77.96(19) 9_567 9_567 ?
O20 Y2 O15 144.7(3) . 9_567 ?
O17 Y2 O21 75.6(2) . . ?
O16 Y2 O21 137.5(3) 9_567 . ?
O20 Y2 O21 81.5(3) . . ?
O15 Y2 O21 70.2(3) 9_567 . ?
O17 Y2 O13 81.40(18) . 9_567 ?
O16 Y2 O13 68.33(17) 9_567 9_567 ?
O20 Y2 O13 140.5(2) . 9_567 ?
O15 Y2 O13 74.7(2) 9_567 9_567 ?
O21 Y2 O13 125.9(2) . 9_567 ?
O17 Y2 O22 137.5(3) . . ?
O16 Y2 O22 75.7(3) 9_567 . ?
O20 Y2 O22 68.5(3) . . ?
O15 Y2 O22 83.1(3) 9_567 . ?
O21 Y2 O22 73.2(3) . . ?
O13 Y2 O22 140.8(2) 9_567 . ?
O17 Y2 O13 69.53(17) . . ?
O16 Y2 O13 81.27(16) 9_567 . ?
O20 Y2 O13 74.8(2) . . ?
O15 Y2 O13 140.3(2) 9_567 . ?
O21 Y2 O13 140.7(2) . . ?
O13 Y2 O13 66.26(17) 9_567 . ?
O22 Y2 O13 123.7(2) . . ?
O17 Y2 Co2 116.76(15) . 9_567 ?
O16 Y2 Co2 33.43(13) 9_567 9_567 ?
O20 Y2 Co2 139.0(2) . 9_567 ?
O15 Y2 Co2 67.58(16) 9_567 9_567 ?
O21 Y2 Co2 137.5(2) . 9_567 ?
O13 Y2 Co2 35.79(11) 9_567 9_567 ?
O22 Y2 Co2 105.7(2) . 9_567 ?
O13 Y2 Co2 76.44(11) . 9_567 ?
O16 Co2 O14 91.2(3) . . ?
O16 Co2 O19 176.0(3) . . ?
O14 Co2 O19 85.1(3) . . ?
O16 Co2 O17 90.9(2) . . ?
O14 Co2 O17 177.8(3) . . ?
O19 Co2 O17 92.8(3) . . ?
O16 Co2 O13 87.6(2) . . ?
O14 Co2 O13 93.5(2) . . ?
O19 Co2 O13 94.0(2) . . ?
O17 Co2 O13 87.3(2) . . ?
O16 Co2 N3 86.3(3) . . ?
O14 Co2 N3 91.6(3) . . ?
O19 Co2 N3 92.4(3) . . ?
O17 Co2 N3 87.8(3) . . ?
O13 Co2 N3 172.1(2) . . ?
O16 Co2 Y2 42.09(15) . 9_567 ?
O14 Co2 Y2 84.87(19) . 9_567 ?
O19 Co2 Y2 138.47(18) . 9_567 ?
O17 Co2 Y2 97.16(15) . 9_567 ?
O13 Co2 Y2 46.72(15) . 9_567 ?
N3 Co2 Y2 128.0(2) . 9_567 ?
C2 O2 Co1 124.9(5) . . ?
O10 N2 O11 105.5(17) . . ?
O10 N2 O9 130.0(16) . . ?
O11 N2 O9 124.0(16) . . ?
O3 C2 O2 126.1(7) . . ?
O3 C2 C3 119.7(10) . . ?
O2 C2 C3 114.2(9) . . ?
C2 O3 Y1 133.4(6) . 13_556 ?
C32 N3 C35 115.2(10) . . ?
C32 N3 C33 114.2(10) . . ?
C35 N3 C33 104.4(9) . . ?
C32 N3 Co2 107.5(5) . . ?
C35 N3 Co2 111.7(6) . . ?
C33 N3 Co2 103.4(6) . . ?
C8 C3 C4 116.4(10) . . ?
C8 C3 C2 120.5(11) . . ?
C4 C3 C2 123.0(12) . . ?
C9 O4 Co1 111.8(7) . . ?
C9 O4 Y1 144.9(7) . 13_556 ?
Co1 O4 Y1 102.8(2) . 13_556 ?
C5 C4 C3 123.0(15) . . ?
C5 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
C12 O5 Co1 114.8(5) . . ?
C12 O5 Y1 134.9(6) . . ?
Co1 O5 Y1 106.4(3) . . ?
C6 C5 C4 121.3(17) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C14 O6 H6A 109.5 . . ?
C5 C6 C7 119.0(11) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C15 O7 Co1 126.6(5) . . ?
C6 C7 C8 116.8(15) . . ?
C6 C7 H7 121.6 . . ?
C8 C7 H7 121.6 . . ?
C15 O8 Y1 132.5(5) . . ?
C3 C8 C7 123.4(14) . . ?
C3 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
N2 O9 Y1 118.2(8) . . ?
C10 C9 O4 112.8(9) . . ?
C10 C9 H9A 109.0 . . ?
O4 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
O4 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 N1 110.4(10) . . ?
C9 C10 H10A 109.6 . . ?
N1 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
N1 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N1 C11 C12 116.3(9) . . ?
N1 C11 H11A 108.2 . . ?
C12 C11 H11A 108.2 . . ?
N1 C11 H11B 108.2 . . ?
C12 C11 H11B 108.2 . . ?
H11A C11 H11B 107.4 . . ?
C22 O12 Y1 136.1(7) . . ?
C22 O12 H36 116(10) . . ?
Y1 O12 H36 108(10) . . ?
O5 C12 C11 112.6(8) . . ?
O5 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
O5 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C23 O13 Co2 120.9(4) . . ?
C23 O13 Y2 113.8(5) . 9_567 ?
Co2 O13 Y2 97.5(2) . 9_567 ?
C23 O13 Y2 113.1(5) . . ?
Co2 O13 Y2 95.9(2) . . ?
Y2 O13 Y2 113.73(17) 9_567 . ?
C14 C13 N1 125.2(13) . . ?
C14 C13 H13A 106.0 . . ?
N1 C13 H13A 106.0 . . ?
C14 C13 H13B 106.0 . . ?
N1 C13 H13B 106.0 . . ?
H13A C13 H13B 106.3 . . ?
C24 O14 Co2 127.7(5) . . ?
C13 C14 O6' 110(2) . . ?
C13 C14 O6 121.0(19) . . ?
O6' C14 O6 61.3(16) . . ?
C13 C14 H14A 107.1 . . ?
O6' C14 H14A 141.0 . . ?
O6 C14 H14A 107.1 . . ?
C13 C14 H14B 107.1 . . ?
O6' C14 H14B 51.9 . . ?
O6 C14 H14B 107.1 . . ?
H14A C14 H14B 106.8 . . ?
C24 O15 Y2 131.0(5) . 9_567 ?
O8 C15 O7 126.6(7) . . ?
O8 C15 C16 116.8(9) . . ?
O7 C15 C16 116.4(8) . . ?
C31 O16 Co2 114.7(6) . . ?
C31 O16 Y2 140.7(6) . 9_567 ?
Co2 O16 Y2 104.5(2) . 9_567 ?
C21 C16 C17 118.7(11) . . ?
C21 C16 C15 121.4(10) . . ?
C17 C16 C15 119.6(11) . . ?
C34 O17 Co2 110.1(6) . . ?
C34 O17 Y2 142.2(7) . . ?
Co2 O17 Y2 104.5(2) . . ?
C16 C17 C18 121.1(14) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 116.7(16) . . ?
C19 C18 H18 121.6 . . ?
C17 C18 H18 121.6 . . ?
C37 O19 Co2 127.8(6) . . ?
C18 C19 C20 122.1(19) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C37 O20 Y2 133.0(6) . . ?
C19 C20 C21 125.0(16) . . ?
C19 C20 H20 117.5 . . ?
C21 C20 H20 117.5 . . ?
C44 O21 Y2 129.2(9) . . ?
C44 O21 H21A 117.6 . . ?
Y2 O21 H21A 100.4 . . ?
C16 C21 C20 115.9(14) . . ?
C16 C21 H21 122.1 . . ?
C20 C21 H21 122.1 . . ?
C45 O22 Y2 121.1(10) . . ?
C45 O22 H43A 107.5 . . ?
Y2 O22 H43A 119.0 . . ?
O12 C22 H22A 102.3 . . ?
O12 C22 H22B 102.3 . . ?
H22A C22 H22B 112.7 . . ?
O12 C22 H22C 103.4 . . ?
H22A C22 H22C 116.6 . . ?
H22B C22 H22C 116.6 . . ?
O13 C23 H23A 109.5 . . ?
O13 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O13 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O14 C24 O15 127.9(7) . . ?
O14 C24 C25 115.5(9) . . ?
O15 C24 C25 116.5(9) . . ?
C30 C25 C26 122.3(10) . . ?
C30 C25 C24 120.9(11) . . ?
C26 C25 C24 116.7(11) . . ?
C27 C26 C25 117.7(14) . . ?
C27 C26 H26 121.1 . . ?
C25 C26 H26 121.1 . . ?
C28 C27 C26 119.8(15) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 122.4(13) . . ?
C27 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C30 C29 C28 115.9(17) . . ?
C30 C29 H29 122.1 . . ?
C28 C29 H29 122.1 . . ?
C25 C30 C29 121.6(17) . . ?
C25 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
O16 C31 C32 110.6(9) . . ?
O16 C31 H31A 109.5 . . ?
C32 C31 H31A 109.5 . . ?
O16 C31 H31B 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
N3 C32 C31 113.4(8) . . ?
N3 C32 H32A 108.9 . . ?
C31 C32 H32A 108.9 . . ?
N3 C32 H32B 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C34 C33 N3 110.4(9) . . ?
C34 C33 H33A 109.6 . . ?
N3 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
N3 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C33 C34 O17 117.0(9) . . ?
C33 C34 H34A 108.0 . . ?
O17 C34 H34A 108.0 . . ?
C33 C34 H34B 108.0 . . ?
O17 C34 H34B 108.0 . . ?
H34A C34 H34B 107.3 . . ?
N3 C35 C36 115.9(11) . . ?
N3 C35 O18 117.2(11) . . ?
C36 C35 O18 46.3(7) . . ?
N3 C35 H35A 108.3 . . ?
C36 C35 H35A 108.3 . . ?
O18 C35 H35A 134.2 . . ?
N3 C35 H35B 108.3 . . ?
C36 C35 H35B 108.3 . . ?
O18 C35 H35B 64.2 . . ?
H35A C35 H35B 107.4 . . ?
O19 C37 O20 125.7(8) . . ?
O19 C37 C38 118.7(9) . . ?
O20 C37 C38 115.5(10) . . ?
C43 C38 C39 119.1(11) . . ?
C43 C38 C37 123.8(11) . . ?
C39 C38 C37 116.9(10) . . ?
C38 C39 C40 117.3(15) . . ?
C38 C39 H39 121.3 . . ?
C40 C39 H39 121.3 . . ?
C41 C40 C39 117.7(18) . . ?
C41 C40 H40 121.1 . . ?
C39 C40 H40 121.2 . . ?
C42 C41 C40 123.5(17) . . ?
C42 C41 H41 118.3 . . ?
C40 C41 H41 118.3 . . ?
C41 C42 C43 118.3(18) . . ?
C41 C42 H42 120.8 . . ?
C43 C42 H42 120.8 . . ?
C38 C43 C42 123.4(18) . . ?
C38 C43 H43 118.3 . . ?
C42 C43 H43 118.3 . . ?
O21 C44 H44A 109.5 . . ?
O21 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O21 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O22 C45 H45A 109.5 . . ?
O22 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O22 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C14 O6' H6' 109.5 . . ?
O2S N1S O3S 124.2(17) . . ?
O2S N1S O1S 128.3(16) . . ?
O3S N1S O1S 106.7(16) . . ?
O5S C1S H1S1 94.0 . . ?
O5S C1S H1S2 89.9 . . ?
H1S1 C1S H1S2 93.6 . . ?
O5S C1S H1S3 122.8 . . ?
H1S1 C1S H1S3 130.0 . . ?
H1S2 C1S H1S3 116.6 . . ?
C1S O5S H5S 121.4 . . ?
O18 C36 C35 80.9(17) . . ?
O18 C36 H36A 115.1 . . ?
C35 C36 H36A 115.1 . . ?
O18 C36 H36B 115.1 . . ?
C35 C36 H36B 115.1 . . ?
H36A C36 H36B 112.2 . . ?
C36 O18 C35 52.8(11) . . ?
C36 O18 H18A 103.8 . . ?
C35 O18 H18A 102.3 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.14
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         5.345
_refine_diff_density_min         -2.047
_refine_diff_density_rms         0.267


