# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Zheming Wang'
_publ_contact_author_email       ZMW@PKU.EDU.CN

_publ_section_title              
;
Reversible De-/Re-solvation and Accompanied Magnetism
Modulation in a Framework of Topologically Ferrimagnetic
[Co3(?3-OH)2]n Chains Linked by a V-shaped Ligand
4,4'-Dicarboxybiphenyl Sulfone
;
loop_
_publ_author_name
'Zheming Wang'
'Song Gao'
'Linpei Jin'
'Hao-Ling Sun'
'Hongbin Xu'
;
Wenjuan Zhuang
;

# Attachment '1.CIF'

data_1
_database_code_depnum_ccdc_archive 'CCDC 764743'
#TrackingRef '1.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H35 Co3 O19.50 S2'
_chemical_formula_weight         960.50

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 2/c '

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

_cell_length_a                   28.219(3)
_cell_length_b                   6.3880(7)
_cell_length_c                   24.928(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.200(2)
_cell_angle_gamma                90.00
_cell_volume                     4066.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4147
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      26.33

_exptl_crystal_description       'long plate'
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1960
_exptl_absorpt_coefficient_mu    1.388
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.689354
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        None
_diffrn_reflns_number            22116
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         0.80
_diffrn_reflns_theta_max         26.41
_reflns_number_total             8271
_reflns_number_gt                4889
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+2.0042P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr.
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8271
_refine_ls_number_parameters     523
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1321
_refine_ls_wR_factor_gt          0.1087
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.25726(2) 0.87615(9) 0.48552(3) 0.01657(14) Uani 1 1 d . . .
Co2 Co 0.27769(2) 0.37762(9) 0.43740(3) 0.01870(16) Uani 1 1 d . . .
Co3 Co 0.23659(2) 0.37590(9) 0.53456(3) 0.01971(16) Uani 1 1 d . . .
S1 S -0.07602(5) 0.9174(2) 0.39869(5) 0.0304(3) Uani 1 1 d . . .
S2 S 0.40653(5) -0.1515(2) 0.87251(5) 0.0293(3) Uani 1 1 d . . .
O1 O 0.18238(12) 0.8324(5) 0.48565(15) 0.0293(8) Uani 1 1 d . . .
O2 O 0.16223(12) 0.4937(5) 0.48105(15) 0.0302(8) Uani 1 1 d . . .
O3 O -0.09628(13) 0.7858(6) 0.43123(15) 0.0411(10) Uani 1 1 d . . .
O4 O -0.07894(13) 1.1421(6) 0.40219(16) 0.0447(10) Uani 1 1 d . . .
O5 O -0.20733(12) 0.4988(5) 0.12765(14) 0.0268(8) Uani 1 1 d . . .
O6 O -0.22205(12) 0.8400(5) 0.10765(13) 0.0279(8) Uani 1 1 d . . .
O7 O 0.30774(12) 0.2511(5) 0.59761(14) 0.0281(8) Uani 1 1 d . . .
O8 O 0.29223(12) -0.0899(5) 0.57949(13) 0.0270(8) Uani 1 1 d . . .
O9 O 0.37918(13) -0.0195(6) 0.89709(15) 0.0387(9) Uani 1 1 d . . .
O10 O 0.40306(13) -0.3781(5) 0.87650(16) 0.0405(9) Uani 1 1 d . . .
O11 O 0.66707(11) -0.0788(5) 1.01174(14) 0.0259(8) Uani 1 1 d . . .
O12 O 0.64815(12) 0.2634(5) 1.00483(14) 0.0273(8) Uani 1 1 d . . .
O13 O 0.27908(11) 0.5713(4) 0.50434(13) 0.0176(7) Uani 1 1 d . . .
H13A H 0.3152 0.5718 0.5350 0.021 Uiso 1 1 calc R . .
O14 O 0.19473(13) 0.1569(5) 0.56341(15) 0.0304(8) Uani 1 1 d D . .
H14A H 0.1856(16) 0.062(6) 0.5319(16) 0.036 Uiso 1 1 d D . .
H14B H 0.1631(11) 0.194(7) 0.5656(19) 0.036 Uiso 1 1 d D . .
O15 O 0.23465(11) 1.1822(4) 0.46730(13) 0.0181(7) Uani 1 1 d . . .
H15A H 0.1985 1.1818 0.4366 0.022 Uiso 1 1 calc R . .
O16 O 0.32141(13) 0.5901(5) 0.40815(16) 0.0333(8) Uani 1 1 d D . .
H16A H 0.3315(16) 0.691(6) 0.4383(16) 0.040 Uiso 1 1 d D . .
H16B H 0.3513(12) 0.527(7) 0.409(2) 0.040 Uiso 1 1 d D . .
O17 O 0.27400(13) 0.1671(5) 0.36999(15) 0.0285(8) Uani 1 1 d D . .
H17A H 0.2513(13) 0.052(5) 0.364(2) 0.034 Uiso 1 1 d D . .
H17B H 0.3057(10) 0.112(6) 0.373(2) 0.034 Uiso 1 1 d D . .
C1 C 0.15019(18) 0.6825(7) 0.4748(2) 0.0240(11) Uani 1 1 d . . .
C2 C 0.09349(17) 0.7408(7) 0.4547(2) 0.0218(10) Uani 1 1 d . . .
C3 C 0.05812(19) 0.5936(8) 0.4570(2) 0.0330(12) Uani 1 1 d . . .
H3 H 0.0694 0.4586 0.4703 0.040 Uiso 1 1 calc R . .
C4 C 0.00664(18) 0.6470(8) 0.4398(2) 0.0319(12) Uani 1 1 d . . .
H4 H -0.0170 0.5486 0.4413 0.038 Uiso 1 1 calc R . .
C5 C -0.00984(17) 0.8473(8) 0.4201(2) 0.0251(11) Uani 1 1 d . . .
C6 C 0.02436(19) 0.9951(8) 0.4172(2) 0.0374(14) Uani 1 1 d . . .
H6 H 0.0128 1.1293 0.4034 0.045 Uiso 1 1 calc R . .
C7 C 0.07646(19) 0.9405(8) 0.4351(2) 0.0374(14) Uani 1 1 d . . .
H7 H 0.1001 1.0397 0.4340 0.045 Uiso 1 1 calc R . .
C8 C -0.10873(17) 0.8451(8) 0.3227(2) 0.0256(11) Uani 1 1 d . . .
C9 C -0.1173(2) 0.9938(8) 0.2797(2) 0.0379(14) Uani 1 1 d . . .
H9 H -0.1035 1.1277 0.2900 0.045 Uiso 1 1 calc R . .
C10 C -0.1467(2) 0.9424(8) 0.2210(2) 0.0368(14) Uani 1 1 d . . .
H10 H -0.1536 1.0435 0.1917 0.044 Uiso 1 1 calc R . .
C11 C -0.16581(17) 0.7410(7) 0.2053(2) 0.0232(11) Uani 1 1 d . . .
C12 C -0.1544(2) 0.5910(8) 0.2492(2) 0.0338(13) Uani 1 1 d . . .
H12 H -0.1658 0.4541 0.2389 0.041 Uiso 1 1 calc R . .
C13 C -0.1263(2) 0.6428(8) 0.3082(2) 0.0355(13) Uani 1 1 d . . .
H13 H -0.1193 0.5426 0.3377 0.043 Uiso 1 1 calc R . .
C14 C -0.20072(17) 0.6886(7) 0.1419(2) 0.0229(11) Uani 1 1 d . . .
C15 C 0.31197(17) 0.0648(7) 0.6134(2) 0.0215(10) Uani 1 1 d . . .
C16 C 0.34082(18) 0.0158(7) 0.6785(2) 0.0245(11) Uani 1 1 d . . .
C17 C 0.3639(2) -0.1775(8) 0.6975(2) 0.0353(13) Uani 1 1 d . . .
H17 H 0.3647 -0.2741 0.6700 0.042 Uiso 1 1 calc R . .
C18 C 0.3858(2) -0.2281(8) 0.7569(2) 0.0362(13) Uani 1 1 d . . .
H18 H 0.4018 -0.3573 0.7698 0.043 Uiso 1 1 calc R . .
C19 C 0.38355(17) -0.0843(8) 0.79675(19) 0.0252(11) Uani 1 1 d . . .
C20 C 0.3616(2) 0.1114(8) 0.7787(2) 0.0364(13) Uani 1 1 d . . .
H20 H 0.3609 0.2078 0.8063 0.044 Uiso 1 1 calc R . .
C21 C 0.3407(2) 0.1623(8) 0.7192(2) 0.0350(13) Uani 1 1 d . . .
H21 H 0.3266 0.2946 0.7067 0.042 Uiso 1 1 calc R . .
C22 C 0.47342(17) -0.0822(8) 0.90646(19) 0.0252(11) Uani 1 1 d . . .
C23 C 0.48802(18) 0.1196(8) 0.9282(2) 0.0328(12) Uani 1 1 d . . .
H23 H 0.4627 0.2196 0.9240 0.039 Uiso 1 1 calc R . .
C24 C 0.54013(18) 0.1692(8) 0.9560(2) 0.0308(12) Uani 1 1 d . . .
H24 H 0.5501 0.3044 0.9702 0.037 Uiso 1 1 calc R . .
C25 C 0.57840(17) 0.0207(7) 0.96320(19) 0.0217(10) Uani 1 1 d . . .
C26 C 0.56308(19) -0.1789(8) 0.9406(2) 0.0403(14) Uani 1 1 d . . .
H26 H 0.5884 -0.2788 0.9450 0.048 Uiso 1 1 calc R . .
C27 C 0.5105(2) -0.2318(9) 0.9117(2) 0.0401(14) Uani 1 1 d . . .
H27 H 0.5004 -0.3653 0.8961 0.048 Uiso 1 1 calc R . .
C28 C 0.63585(17) 0.0745(7) 0.99552(19) 0.0209(10) Uani 1 1 d . . .
O18 O 0.24428(14) 0.5795(5) 0.60503(16) 0.0352(9) Uani 1 1 d D . .
H18A H 0.2554(16) 0.707(4) 0.595(2) 0.042 Uiso 1 1 d D . .
C29 C 0.2077(3) 0.6187(11) 0.6294(3) 0.068(2) Uani 1 1 d D . .
H29A H 0.1962 0.4852 0.6382 0.081 Uiso 1 1 calc R . .
H29B H 0.1773 0.6875 0.5995 0.081 Uiso 1 1 calc R . .
C30 C 0.2269(3) 0.7457(13) 0.6828(4) 0.091(3) Uani 1 1 d . . .
H30A H 0.2571 0.6800 0.7130 0.136 Uiso 1 1 calc R . .
H30B H 0.2000 0.7590 0.6966 0.136 Uiso 1 1 calc R . .
H30C H 0.2363 0.8820 0.6743 0.136 Uiso 1 1 calc R . .
O19 O 0.5992(5) -0.5562(19) 0.8775(5) 0.108(4) Uiso 0.50 1 d P . .
O20 O 0.1139(5) 1.307(2) 0.3621(6) 0.119(4) Uiso 0.50 1 d P . .
O21 O 0.5268(19) -0.631(6) 0.8109(9) 0.272(12) Uiso 0.25 1 d PD . .
C31 C 0.5000 -0.641(7) 0.7500 0.272(12) Uiso 0.50 2 d SPD . .
C32 C 0.493(4) -0.861(8) 0.726(2) 0.272(12) Uiso 0.25 1 d PD . .
O22 O -0.0410(15) 1.389(7) 0.1976(15) 0.272(12) Uiso 0.25 1 d PD . .
C33 C 0.0000 1.437(7) 0.2500 0.272(12) Uiso 0.50 2 d SPD . .
C34 C 0.009(5) 1.667(8) 0.264(4) 0.272(12) Uiso 0.25 1 d PD . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0156(3) 0.0146(3) 0.0176(3) 0.0003(3) 0.0052(2) 0.0008(2)
Co2 0.0193(3) 0.0172(3) 0.0195(3) 0.0010(3) 0.0081(3) 0.0011(3)
Co3 0.0203(3) 0.0179(3) 0.0223(3) 0.0002(3) 0.0103(3) 0.0004(3)
S1 0.0173(6) 0.0466(8) 0.0222(6) -0.0074(6) 0.0034(5) 0.0056(6)
S2 0.0196(6) 0.0453(8) 0.0187(6) 0.0056(6) 0.0039(5) -0.0054(6)
O1 0.0193(17) 0.0248(18) 0.044(2) -0.0041(16) 0.0132(16) -0.0030(14)
O2 0.0211(18) 0.0205(18) 0.047(2) -0.0019(16) 0.0119(16) 0.0034(14)
O3 0.0227(19) 0.074(3) 0.030(2) 0.000(2) 0.0143(16) 0.0061(18)
O4 0.034(2) 0.045(2) 0.040(2) -0.0188(19) 0.0016(17) 0.0128(18)
O5 0.0240(18) 0.0225(18) 0.0245(18) -0.0038(15) 0.0013(14) -0.0003(14)
O6 0.0314(19) 0.0257(18) 0.0203(17) 0.0041(15) 0.0049(15) 0.0051(15)
O7 0.0286(19) 0.0232(19) 0.0263(19) 0.0022(15) 0.0056(15) -0.0011(15)
O8 0.0342(19) 0.0268(19) 0.0158(17) -0.0010(15) 0.0064(15) 0.0008(15)
O9 0.0238(19) 0.069(3) 0.027(2) -0.0006(19) 0.0134(16) -0.0039(18)
O10 0.033(2) 0.041(2) 0.039(2) 0.0126(18) 0.0070(17) -0.0114(17)
O11 0.0166(16) 0.0256(18) 0.035(2) 0.0040(15) 0.0106(15) 0.0059(14)
O12 0.0217(18) 0.0205(18) 0.036(2) 0.0031(15) 0.0085(15) -0.0024(14)
O13 0.0170(15) 0.0161(16) 0.0178(16) -0.0014(13) 0.0056(13) 0.0015(12)
O14 0.0319(19) 0.0263(19) 0.042(2) -0.0013(16) 0.0242(17) -0.0013(16)
O15 0.0134(15) 0.0167(16) 0.0209(16) -0.0003(13) 0.0041(13) -0.0001(12)
O16 0.038(2) 0.026(2) 0.047(2) -0.0003(17) 0.0289(19) -0.0002(16)
O17 0.0307(19) 0.0261(19) 0.0304(19) -0.0034(16) 0.0147(16) -0.0002(15)
C1 0.020(2) 0.025(3) 0.025(3) -0.001(2) 0.007(2) -0.002(2)
C2 0.016(2) 0.021(2) 0.026(3) -0.003(2) 0.007(2) 0.0009(19)
C3 0.027(3) 0.031(3) 0.039(3) 0.008(2) 0.012(2) 0.004(2)
C4 0.019(2) 0.035(3) 0.040(3) 0.008(3) 0.011(2) -0.002(2)
C5 0.016(2) 0.036(3) 0.021(2) -0.002(2) 0.005(2) 0.003(2)
C6 0.024(3) 0.027(3) 0.053(4) 0.005(3) 0.008(3) 0.005(2)
C7 0.019(3) 0.031(3) 0.056(4) 0.008(3) 0.010(3) -0.001(2)
C8 0.014(2) 0.037(3) 0.018(2) -0.004(2) -0.0011(19) 0.002(2)
C9 0.039(3) 0.029(3) 0.028(3) -0.002(2) -0.002(2) -0.007(2)
C10 0.042(3) 0.028(3) 0.027(3) 0.004(2) 0.001(2) -0.009(2)
C11 0.020(2) 0.023(3) 0.020(2) -0.001(2) 0.002(2) -0.001(2)
C12 0.040(3) 0.025(3) 0.026(3) 0.004(2) 0.005(2) -0.004(2)
C13 0.039(3) 0.035(3) 0.024(3) 0.006(2) 0.005(2) -0.004(3)
C14 0.015(2) 0.025(3) 0.022(3) 0.000(2) 0.0021(19) -0.002(2)
C15 0.016(2) 0.029(3) 0.018(2) -0.006(2) 0.0053(19) 0.0001(19)
C16 0.024(3) 0.026(3) 0.019(3) 0.003(2) 0.005(2) 0.001(2)
C17 0.040(3) 0.037(3) 0.023(3) -0.004(2) 0.007(2) 0.008(2)
C18 0.044(3) 0.033(3) 0.024(3) 0.008(2) 0.007(2) 0.014(3)
C19 0.019(2) 0.039(3) 0.012(2) 0.002(2) 0.0012(19) -0.002(2)
C20 0.046(3) 0.035(3) 0.021(3) -0.005(2) 0.007(2) 0.006(3)
C21 0.048(3) 0.029(3) 0.022(3) 0.002(2) 0.008(2) 0.007(2)
C22 0.016(2) 0.038(3) 0.016(2) 0.003(2) 0.0016(19) -0.001(2)
C23 0.018(2) 0.032(3) 0.041(3) 0.002(3) 0.005(2) 0.005(2)
C24 0.023(3) 0.025(3) 0.039(3) 0.001(2) 0.008(2) 0.003(2)
C25 0.017(2) 0.029(3) 0.019(2) 0.002(2) 0.007(2) 0.000(2)
C26 0.020(3) 0.037(3) 0.055(4) -0.018(3) 0.008(3) 0.001(2)
C27 0.026(3) 0.035(3) 0.050(4) -0.019(3) 0.008(3) -0.004(2)
C28 0.016(2) 0.033(3) 0.017(2) 0.002(2) 0.0101(19) 0.000(2)
O18 0.051(2) 0.028(2) 0.042(2) -0.0044(17) 0.0349(19) -0.0061(17)
C29 0.084(5) 0.076(5) 0.068(5) -0.022(4) 0.056(4) -0.018(4)
C30 0.110(7) 0.100(6) 0.102(7) -0.050(5) 0.084(6) -0.024(5)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O13 2.036(3) . ?
Co1 O15 2.047(3) . ?
Co1 O6 2.114(3) 2 ?
Co1 O11 2.127(3) 2_666 ?
Co1 O8 2.131(3) 1_565 ?
Co1 O1 2.133(3) . ?
Co2 O13 2.064(3) . ?
Co2 O15 2.088(3) 1_545 ?
Co2 O12 2.102(3) 2_656 ?
Co2 O5 2.104(3) 2 ?
Co2 O17 2.120(3) . ?
Co2 O16 2.159(3) . ?
Co3 O15 2.066(3) 1_545 ?
Co3 O13 2.081(3) . ?
Co3 O2 2.089(3) . ?
Co3 O7 2.109(3) . ?
Co3 O18 2.121(3) . ?
Co3 O14 2.143(3) . ?
S1 O4 1.442(4) . ?
S1 O3 1.445(4) . ?
S1 C5 1.768(4) . ?
S1 C8 1.779(5) . ?
S2 O9 1.444(4) . ?
S2 O10 1.457(4) . ?
S2 C22 1.765(5) . ?
S2 C19 1.769(4) . ?
O1 C1 1.267(5) . ?
O2 C1 1.245(5) . ?
O5 C14 1.255(5) . ?
O5 Co2 2.104(3) 2 ?
O6 C14 1.261(5) . ?
O6 Co1 2.114(3) 2 ?
O7 C15 1.243(5) . ?
O8 C15 1.265(5) . ?
O8 Co1 2.131(3) 1_545 ?
O11 C28 1.263(5) . ?
O11 Co1 2.127(3) 2_646 ?
O12 C28 1.250(5) . ?
O12 Co2 2.102(3) 2_656 ?
O13 H13A 0.9800 . ?
O14 H14A 0.936(18) . ?
O14 H14B 0.946(18) . ?
O15 Co3 2.066(3) 1_565 ?
O15 Co2 2.088(3) 1_565 ?
O15 H15A 0.9800 . ?
O16 H16A 0.938(18) . ?
O16 H16B 0.928(18) . ?
O17 H17A 0.943(18) . ?
O17 H17B 0.936(18) . ?
C1 C2 1.505(6) . ?
C2 C7 1.378(7) . ?
C2 C3 1.390(6) . ?
C3 C4 1.371(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(7) . ?
C6 C7 1.387(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.375(7) . ?
C8 C13 1.376(7) . ?
C9 C10 1.379(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.386(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(6) . ?
C11 C14 1.502(6) . ?
C12 C13 1.382(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C16 1.508(6) . ?
C16 C21 1.381(6) . ?
C16 C17 1.382(7) . ?
C17 C18 1.378(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(7) . ?
C20 C21 1.381(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.382(7) . ?
C22 C23 1.392(7) . ?
C23 C24 1.369(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.391(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(7) . ?
C25 C28 1.511(6) . ?
C26 C27 1.387(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
O18 C29 1.425(7) . ?
O18 H18A 0.945(18) . ?
C29 C30 1.453(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
O21 C31 1.378(19) . ?
O21 C32 1.69(7) 2_656 ?
C31 O21 1.378(19) 2_656 ?
C31 C32 1.50(2) . ?
C31 C32 1.50(2) 2_656 ?
C32 C32 1.08(10) 2_656 ?
C32 O21 1.69(7) 2_656 ?
O22 C33 1.361(19) . ?
C33 O22 1.361(19) 2 ?
C33 C34 1.51(2) . ?
C33 C34 1.51(2) 2 ?
C34 C34 0.67(12) 2 ?

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
O13 Co1 O15 179.13(12) . . ?
O13 Co1 O6 95.93(12) . 2 ?
O15 Co1 O6 84.50(12) . 2 ?
O13 Co1 O11 85.48(12) . 2_666 ?
O15 Co1 O11 95.26(12) . 2_666 ?
O6 Co1 O11 92.63(12) 2 2_666 ?
O13 Co1 O8 83.74(12) . 1_565 ?
O15 Co1 O8 95.83(12) . 1_565 ?
O6 Co1 O8 179.41(13) 2 1_565 ?
O11 Co1 O8 87.84(12) 2_666 1_565 ?
O13 Co1 O1 94.40(12) . . ?
O15 Co1 O1 84.84(12) . . ?
O6 Co1 O1 89.13(13) 2 . ?
O11 Co1 O1 178.25(13) 2_666 . ?
O8 Co1 O1 90.41(13) 1_565 . ?
O13 Co2 O15 83.30(11) . 1_545 ?
O13 Co2 O12 89.05(12) . 2_656 ?
O15 Co2 O12 96.24(12) 1_545 2_656 ?
O13 Co2 O5 95.13(12) . 2 ?
O15 Co2 O5 89.63(12) 1_545 2 ?
O12 Co2 O5 173.16(13) 2_656 2 ?
O13 Co2 O17 176.98(12) . . ?
O15 Co2 O17 93.68(12) 1_545 . ?
O12 Co2 O17 91.23(13) 2_656 . ?
O5 Co2 O17 84.88(13) 2 . ?
O13 Co2 O16 94.56(12) . . ?
O15 Co2 O16 177.71(12) 1_545 . ?
O12 Co2 O16 84.50(13) 2_656 . ?
O5 Co2 O16 89.76(13) 2 . ?
O17 Co2 O16 88.47(13) . . ?
O15 Co3 O13 83.43(11) 1_545 . ?
O15 Co3 O2 91.43(12) 1_545 . ?
O13 Co3 O2 97.45(12) . . ?
O15 Co3 O7 93.80(12) 1_545 . ?
O13 Co3 O7 89.08(12) . . ?
O2 Co3 O7 172.06(14) . . ?
O15 Co3 O18 175.89(13) 1_545 . ?
O13 Co3 O18 93.47(12) . . ?
O2 Co3 O18 91.65(14) . . ?
O7 Co3 O18 83.42(14) . . ?
O15 Co3 O14 93.06(12) 1_545 . ?
O13 Co3 O14 176.07(12) . . ?
O2 Co3 O14 84.38(13) . . ?
O7 Co3 O14 89.38(13) . . ?
O18 Co3 O14 89.95(13) . . ?
O4 S1 O3 119.9(2) . . ?
O4 S1 C5 108.3(2) . . ?
O3 S1 C5 107.6(2) . . ?
O4 S1 C8 107.8(2) . . ?
O3 S1 C8 107.3(2) . . ?
C5 S1 C8 105.0(2) . . ?
O9 S2 O10 119.2(2) . . ?
O9 S2 C22 107.8(2) . . ?
O10 S2 C22 107.8(2) . . ?
O9 S2 C19 107.0(2) . . ?
O10 S2 C19 108.0(2) . . ?
C22 S2 C19 106.4(2) . . ?
C1 O1 Co1 136.0(3) . . ?
C1 O2 Co3 125.1(3) . . ?
C14 O5 Co2 123.5(3) . 2 ?
C14 O6 Co1 133.9(3) . 2 ?
C15 O7 Co3 122.0(3) . . ?
C15 O8 Co1 132.8(3) . 1_545 ?
C28 O11 Co1 132.0(3) . 2_646 ?
C28 O12 Co2 125.4(3) . 2_656 ?
Co1 O13 Co2 119.15(14) . . ?
Co1 O13 Co3 119.51(14) . . ?
Co2 O13 Co3 96.76(11) . . ?
Co1 O13 H13A 106.8 . . ?
Co2 O13 H13A 106.8 . . ?
Co3 O13 H13A 106.8 . . ?
Co3 O14 H14A 98(3) . . ?
Co3 O14 H14B 121(3) . . ?
H14A O14 H14B 106(2) . . ?
Co1 O15 Co3 119.60(14) . 1_565 ?
Co1 O15 Co2 118.46(14) . 1_565 ?
Co3 O15 Co2 96.50(11) 1_565 1_565 ?
Co1 O15 H15A 107.1 . . ?
Co3 O15 H15A 107.1 1_565 . ?
Co2 O15 H15A 107.1 1_565 . ?
Co2 O16 H16A 101(3) . . ?
Co2 O16 H16B 112(3) . . ?
H16A O16 H16B 109(3) . . ?
Co2 O17 H17A 115(3) . . ?
Co2 O17 H17B 117(3) . . ?
H17A O17 H17B 107(2) . . ?
O2 C1 O1 124.9(4) . . ?
O2 C1 C2 118.4(4) . . ?
O1 C1 C2 116.6(4) . . ?
C7 C2 C3 119.5(4) . . ?
C7 C2 C1 120.5(4) . . ?
C3 C2 C1 119.9(4) . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.7(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 121.2(4) . . ?
C6 C5 S1 119.0(4) . . ?
C4 C5 S1 119.7(4) . . ?
C5 C6 C7 118.8(5) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C2 C7 C6 120.6(5) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C13 121.4(4) . . ?
C9 C8 S1 119.4(4) . . ?
C13 C8 S1 119.3(4) . . ?
C8 C9 C10 119.3(5) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C9 C10 C11 120.4(5) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.2(4) . . ?
C12 C11 C14 120.3(4) . . ?
C10 C11 C14 120.4(4) . . ?
C13 C12 C11 120.7(5) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C8 C13 C12 118.9(5) . . ?
C8 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
O5 C14 O6 125.4(4) . . ?
O5 C14 C11 117.7(4) . . ?
O6 C14 C11 116.9(4) . . ?
O7 C15 O8 125.6(4) . . ?
O7 C15 C16 118.3(4) . . ?
O8 C15 C16 116.1(4) . . ?
C21 C16 C17 120.1(4) . . ?
C21 C16 C15 118.8(4) . . ?
C17 C16 C15 120.9(4) . . ?
C18 C17 C16 120.5(5) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 118.8(5) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C20 121.4(4) . . ?
C18 C19 S2 120.1(4) . . ?
C20 C19 S2 118.5(4) . . ?
C21 C20 C19 119.3(5) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C16 119.7(5) . . ?
C20 C21 H21 120.1 . . ?
C16 C21 H21 120.1 . . ?
C27 C22 C23 121.2(4) . . ?
C27 C22 S2 119.0(4) . . ?
C23 C22 S2 119.9(4) . . ?
C24 C23 C22 119.2(5) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 121.0(5) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 118.9(4) . . ?
C26 C25 C28 120.3(4) . . ?
C24 C25 C28 120.8(4) . . ?
C25 C26 C27 121.0(5) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C22 C27 C26 118.7(5) . . ?
C22 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
O12 C28 O11 126.0(4) . . ?
O12 C28 C25 118.0(4) . . ?
O11 C28 C25 116.0(4) . . ?
C29 O18 Co3 128.6(4) . . ?
C29 O18 H18A 110.3(19) . . ?
Co3 O18 H18A 104(2) . . ?
O18 C29 C30 115.7(6) . . ?
O18 C29 H29A 108.3 . . ?
C30 C29 H29A 108.3 . . ?
O18 C29 H29B 108.3 . . ?
C30 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 O21 C32 57(2) . 2_656 ?
O21 C31 O21 175(4) . 2_656 ?
O21 C31 C32 113(2) . . ?
O21 C31 C32 72(4) 2_656 . ?
O21 C31 C32 72(4) . 2_656 ?
O21 C31 C32 113(2) 2_656 2_656 ?
C32 C31 C32 42(4) . 2_656 ?
C32 C32 C31 69(2) 2_656 . ?
C32 C32 O21 119(3) 2_656 2_656 ?
C31 C32 O21 50.6(17) . 2_656 ?
O22 C33 O22 154(5) . 2 ?
O22 C33 C34 116(2) . . ?
O22 C33 C34 90(4) 2 . ?
O22 C33 C34 90(4) . 2 ?
O22 C33 C34 116(2) 2 2 ?
C34 C33 C34 26(5) . 2 ?
C34 C34 C33 77(2) 2 . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.41
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.107