#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:43:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178821 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/75/4107537.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4107537
loop_
_publ_author_name
'Javier Campo'
'Larry R. Falvello'
'Isabel Mayoral'
'Fernando Palacio'
'Tatiana Soler'
'Milagros Tomás'
_publ_section_title
;
 Reversible Single-Crystal-to-Single-Crystal Cross-Linking of a Ribbon of
 Cobalt Citrate Cubanes To Form a 2D Net
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2932
_journal_page_last               2933
_journal_paper_doi               10.1021/ja711040s
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         '2(Cs +), C24 H43 Co7 O41.5 2-, 7.5(H2 O)'
_chemical_formula_sum            'C24 H58 Co7 Cs2 O49'
_chemical_formula_weight         1809.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.997(5)
_cell_angle_beta                 91.157(4)
_cell_angle_gamma                114.800(5)
_cell_formula_units_Z            2
_cell_length_a                   11.5021(5)
_cell_length_b                   13.2108(9)
_cell_length_c                   20.0315(13)
_cell_measurement_reflns_used    8228
_cell_measurement_temperature    278(1)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      4.08
_cell_volume                     2706.4(3)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction Ltd., 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction Ltd., 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction Ltd., 2006)

;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      278(1)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S3'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_sigmaI/netI    0.1574
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30993
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.71
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.542
_exptl_absorpt_correction_T_max  1.3174
_exptl_absorpt_correction_T_min  0.6744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
ABSPACK in CrysAlis RED (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.220
_exptl_crystal_description       plate
_exptl_crystal_F_000             1786
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.365
_refine_diff_density_min         -1.757
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         12337
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0735P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                5896
_reflns_number_total             12337
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja711040s-file008.cif
_cod_data_source_block           Compound1
_cod_database_code               4107537
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cs1 Cs 0.19469(6) 0.67650(6) 0.35339(4) 0.0633(2) Uani 1 1 d . . .
Cs2 Cs 0.67675(8) 0.80722(8) 0.21666(4) 0.0856(3) Uani 1 1 d . . .
Co1 Co 0.42122(9) 0.21988(8) 0.18089(5) 0.0202(2) Uani 1 1 d . . .
Co2 Co 0.61378(9) 0.38496(8) 0.30923(5) 0.0200(2) Uani 1 1 d . . .
Co3 Co 0.56443(9) 0.12569(8) 0.27339(5) 0.0212(2) Uani 1 1 d . . .
Co4 Co 0.34125(9) 0.19647(8) 0.32782(5) 0.0203(2) Uani 1 1 d . . .
Co5 Co 0.23392(10) 0.21346(9) 0.58480(6) 0.0310(3) Uani 1 1 d . . .
Co6 Co 1.0000 0.5000 0.5000 0.0257(4) Uani 1 2 d S . .
Co7 Co 0.79751(9) 0.02281(9) 0.05626(5) 0.0236(3) Uani 1 1 d . . .
Co8 Co 0.1789(2) 0.50343(19) 0.07103(11) 0.0325(5) Uani 0.50 1 d P A 1
O1 O 0.6081(4) 0.2676(4) 0.2239(2) 0.0210(11) Uani 1 1 d . . .
O2 O 0.6580(5) 0.0899(4) 0.1893(2) 0.0248(12) Uani 1 1 d . . .
O3 O 0.7895(5) 0.1663(4) 0.1136(3) 0.0255(12) Uani 1 1 d . . .
O4 O 0.7569(5) 0.5078(4) 0.2658(3) 0.0262(12) Uani 1 1 d . . .
O5 O 0.9447(5) 0.5710(5) 0.2242(3) 0.0444(16) Uani 1 1 d . . .
O6 O 0.4802(5) 0.1597(4) 0.0899(3) 0.0265(12) Uani 1 1 d . . .
O7 O 0.5952(5) 0.2091(4) 0.0040(2) 0.0270(12) Uani 1 1 d . . .
O8 O 0.4208(4) 0.3247(4) 0.2712(2) 0.0184(11) Uani 1 1 d . . .
O9 O 0.3858(5) 0.3311(4) 0.1312(3) 0.0292(13) Uani 1 1 d . . .
O10 O 0.2616(6) 0.4139(5) 0.1103(3) 0.0536(18) Uani 1 1 d . . .
O11 O 0.5827(5) 0.5180(4) 0.3690(3) 0.0287(13) Uani 1 1 d . . .
O12 O 0.6028(5) 0.6845(5) 0.3487(3) 0.0423(16) Uani 1 1 d . . .
O13 O 0.2882(5) 0.3229(4) 0.3765(3) 0.0287(13) Uani 1 1 d . . .
O14 O 0.2599(6) 0.4743(5) 0.3619(3) 0.0484(17) Uani 1 1 d . . .
O15 O 0.5392(4) 0.2375(4) 0.3520(2) 0.0198(11) Uani 1 1 d . . .
O16 O 0.7550(4) 0.4213(4) 0.3871(3) 0.0269(12) Uani 1 1 d . . .
O17 O 0.8042(4) 0.3760(4) 0.4827(3) 0.0299(13) Uani 1 1 d . . .
O18 O 0.7275(5) 0.1472(4) 0.3348(3) 0.0295(13) Uani 1 1 d . . .
O19 O 0.7963(6) 0.1124(6) 0.4278(3) 0.0493(17) Uani 1 1 d . . .
O20 O 0.3431(5) 0.1514(4) 0.5253(3) 0.0310(13) Uani 1 1 d . . .
O21 O 0.3119(5) 0.1268(4) 0.4141(3) 0.0313(13) Uani 1 1 d . . .
O22 O 0.3747(4) 0.0970(4) 0.2439(2) 0.0236(12) Uani 1 1 d . . .
O23 O 0.4908(5) -0.0490(4) 0.2729(2) 0.0287(13) Uani 1 1 d . . .
O24 O 0.3677(7) -0.2265(5) 0.2292(4) 0.064(2) Uani 1 1 d . . .
O25 O 0.2362(4) 0.0999(4) 0.1392(2) 0.0244(12) Uani 1 1 d . . .
O26 O 0.0875(4) -0.0777(4) 0.1332(3) 0.0297(13) Uani 1 1 d . . .
O27 O 0.1415(4) 0.0921(4) 0.2987(3) 0.0262(12) Uani 1 1 d . . .
O28 O -0.0128(5) -0.0792(5) 0.2952(3) 0.0454(16) Uani 1 1 d . . .
O1W O 0.1277(5) 0.2737(5) 0.6541(3) 0.0407(15) Uani 1 1 d . . .
O2W O 0.2565(5) 0.3423(5) 0.5238(3) 0.0351(14) Uani 1 1 d . . .
O3W O 0.2026(6) 0.0806(5) 0.6371(3) 0.0442(16) Uani 1 1 d . . .
O4W O 0.0584(5) 0.1191(5) 0.5266(3) 0.0506(17) Uani 1 1 d . . .
O5W O 0.9604(6) 0.5873(6) 0.5854(4) 0.074(3) Uani 1 1 d . . .
O6W O 0.9681(6) 0.6032(6) 0.4404(4) 0.065(2) Uani 1 1 d . . .
O7W O 0.9010(6) 0.0074(5) 0.1354(3) 0.0442(16) Uani 1 1 d . . .
O8W O 0.8010(5) -0.1224(4) -0.0088(2) 0.0289(13) Uani 1 1 d . . .
O9W O 0.9572(5) 0.1261(5) 0.0106(3) 0.0350(14) Uani 1 1 d . . .
O10W O 0.6222(5) -0.0902(4) 0.0920(3) 0.0319(13) Uani 1 1 d . . .
O11W O 0.6896(5) 0.0397(4) -0.0219(2) 0.0274(12) Uani 1 1 d . . .
O12W O -0.0028(8) 0.3702(8) 0.0658(6) 0.031(3) Uani 0.50 1 d P A 1
O13W O 0.1559(9) 0.5768(9) 0.1682(5) 0.033(3) Uani 0.50 1 d P A 1
O14W O 0.2207(12) 0.4422(11) -0.0267(5) 0.050(3) Uani 0.50 1 d P A 1
O15W O 0.3546(15) 0.6449(13) 0.0817(7) 0.064(5) Uani 0.50 1 d P A 1
O16W O 0.0947(18) 0.5977(15) 0.0262(9) 0.073(5) Uani 0.50 1 d P A 1
C1 C 0.7103(6) 0.2866(6) 0.1820(4) 0.0235(17) Uani 1 1 d . . .
C2 C 0.7218(7) 0.1719(6) 0.1604(4) 0.0200(17) Uani 1 1 d . . .
C3 C 0.8375(6) 0.3720(6) 0.2216(4) 0.0253(18) Uani 1 1 d . . .
H3A H 0.8478 0.3487 0.2638 0.030 Uiso 1 1 calc R . .
H3B H 0.9072 0.3715 0.1952 0.030 Uiso 1 1 calc R . .
C4 C 0.8478(7) 0.4909(7) 0.2378(4) 0.0287(19) Uani 1 1 d . . .
C5 C 0.6827(7) 0.3212(6) 0.1172(3) 0.0193(16) Uani 1 1 d . . .
H5A H 0.7619 0.3515 0.0959 0.023 Uiso 1 1 calc R . .
H5B H 0.6555 0.3817 0.1292 0.023 Uiso 1 1 calc R . .
C6 C 0.5800(7) 0.2244(7) 0.0659(4) 0.0274(19) Uani 1 1 d . . .
C7 C 0.3587(6) 0.3979(6) 0.2748(4) 0.0232(18) Uani 1 1 d . . .
C8 C 0.2512(7) 0.3556(7) 0.2176(4) 0.0271(19) Uani 1 1 d . . .
H8A H 0.1997 0.3978 0.2266 0.033 Uiso 1 1 calc R A .
H8B H 0.1958 0.2760 0.2163 0.033 Uiso 1 1 calc R . .
C9 C 0.3029(8) 0.3690(7) 0.1489(4) 0.033(2) Uani 1 1 d . . .
C10 C 0.4564(7) 0.5200(6) 0.2737(4) 0.0301(19) Uani 1 1 d . . .
H10A H 0.5027 0.5180 0.2339 0.036 Uiso 1 1 calc R A .
H10B H 0.4094 0.5647 0.2684 0.036 Uiso 1 1 calc R . .
C11 C 0.5537(7) 0.5802(7) 0.3357(4) 0.0266(19) Uani 1 1 d . . .
C12 C 0.2977(7) 0.3995(7) 0.3446(4) 0.0311(19) Uani 1 1 d . . .
C13 C 0.5940(6) 0.2548(6) 0.4196(4) 0.0248(18) Uani 1 1 d . . .
C14 C 0.7279(6) 0.3597(6) 0.4312(4) 0.0255(19) Uani 1 1 d . . .
C15 C 0.6133(6) 0.1520(6) 0.4319(4) 0.0226(17) Uani 1 1 d . . .
H15A H 0.6328 0.1602 0.4805 0.027 Uiso 1 1 calc R . .
H15B H 0.5335 0.0840 0.4173 0.027 Uiso 1 1 calc R . .
C16 C 0.7199(7) 0.1369(6) 0.3951(4) 0.0267(19) Uani 1 1 d . . .
C17 C 0.5090(7) 0.2820(6) 0.4709(4) 0.0214(17) Uani 1 1 d . . .
H17A H 0.4943 0.3450 0.4606 0.026 Uiso 1 1 calc R . .
H17B H 0.5542 0.3058 0.5163 0.026 Uiso 1 1 calc R . .
C18 C 0.3782(7) 0.1798(6) 0.4700(4) 0.0222(17) Uani 1 1 d . . .
C19 C 0.2789(7) -0.0098(6) 0.2119(3) 0.0224(17) Uani 1 1 d . . .
C20 C 0.3361(7) -0.0906(6) 0.1775(4) 0.0269(19) Uani 1 1 d . . .
H20A H 0.2677 -0.1583 0.1503 0.032 Uiso 1 1 calc R . .
H20B H 0.3977 -0.0529 0.1473 0.032 Uiso 1 1 calc R . .
C21 C 0.4016(8) -0.1243(7) 0.2293(4) 0.033(2) Uani 1 1 d . . .
C22 C 0.1928(7) 0.0049(7) 0.1576(4) 0.0229(18) Uani 1 1 d . . .
C23 C 0.1899(7) -0.0657(7) 0.2662(4) 0.0278(18) Uani 1 1 d . . .
H23A H 0.1388 -0.1459 0.2473 0.033 Uiso 1 1 calc R . .
H23B H 0.2436 -0.0601 0.3059 0.033 Uiso 1 1 calc R . .
C24 C 0.1010(7) -0.0127(7) 0.2885(4) 0.0260(18) Uani 1 1 d . . .
O17W O 0.1072(17) 0.2880(15) -0.1506(9) 0.064(5) Uani 0.50 1 d P A 1
O18W O 0.5568(15) 0.5875(17) 0.1087(8) 0.108(7) Uani 0.50 1 d P A 1
O19W O 0.3865(10) 0.3250(8) -0.0123(6) 0.035(3) Uani 0.50 1 d P A 1
O20W O 0.0537(17) 0.3049(15) -0.1192(10) 0.071(6) Uani 0.50 1 d P A 2
O21W O 0.4306(15) 0.6367(13) 0.1067(9) 0.071(5) Uani 0.50 1 d P A 2
O22W O 0.0604(18) 0.4908(17) 0.1088(10) 0.030(5) Uani 0.25 1 d PU A 2
O23W O 0.1703(13) 0.6634(18) 0.0431(8) 0.094(8) Uani 0.50 1 d P A 2
O24W O 0.2622(17) 0.3379(15) -0.0213(7) 0.091(6) Uani 0.50 1 d P A 2
O25W O 0.4621(6) 0.8599(6) 0.3927(3) 0.0614(19) Uani 1 1 d . . .
O26W O 0.1731(5) 0.8994(5) 0.4380(3) 0.0480(17) Uani 1 1 d . . .
O27W O 0.9332(7) 0.1395(7) 0.2577(3) 0.073(2) Uani 1 1 d . . .
O28W O 1.0336(9) 0.1990(9) 0.4153(5) 0.079(3) Uani 0.75 1 d P . .
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O25W Cs1 O6W 128.87(19) . 1_455
O25W Cs1 O14 96.69(18) . .
O6W Cs1 O14 95.25(17) 1_455 .
O25W Cs1 O26W 72.32(17) . .
O6W Cs1 O26W 70.26(17) 1_455 .
O14 Cs1 O26W 145.86(16) . .
O25W Cs1 O24 62.40(16) . 1_565
O6W Cs1 O24 160.23(17) 1_455 1_565
O14 Cs1 O24 99.49(15) . 1_565
O26W Cs1 O24 103.19(15) . 1_565
O25W Cs1 O5 141.05(16) . 1_455
O6W Cs1 O5 81.39(16) 1_455 1_455
O14 Cs1 O5 104.97(15) . 1_455
O26W Cs1 O5 103.15(14) . 1_455
O24 Cs1 O5 82.12(14) 1_565 1_455
O25W Cs1 O17 88.14(15) . 2_666
O6W Cs1 O17 52.13(15) 1_455 2_666
O14 Cs1 O17 67.29(14) . 2_666
O26W Cs1 O17 79.89(14) . 2_666
O24 Cs1 O17 146.81(13) 1_565 2_666
O5 Cs1 O17 129.96(12) 1_455 2_666
O25W Cs1 O5W 128.38(17) . 2_666
O6W Cs1 O5W 51.01(16) 1_455 2_666
O14 Cs1 O5W 45.01(15) . 2_666
O26W Cs1 O5W 117.51(14) . 2_666
O24 Cs1 O5W 139.30(14) 1_565 2_666
O5 Cs1 O5W 88.76(15) 1_455 2_666
O17 Cs1 O5W 49.61(13) 2_666 2_666
O25W Cs1 O13W 107.8(2) . .
O6W Cs1 O13W 122.5(2) 1_455 .
O14 Cs1 O13W 85.7(2) . .
O26W Cs1 O13W 128.3(2) . .
O24 Cs1 O13W 46.37(18) 1_565 .
O5 Cs1 O13W 43.94(17) 1_455 .
O17 Cs1 O13W 150.3(2) 2_666 .
O5W Cs1 O13W 102.5(2) 2_666 .
O3W Cs2 O18W 147.1(4) 2_666 .
O3W Cs2 O10W 131.73(14) 2_666 1_565
O18W Cs2 O10W 81.2(4) . 1_565
O3W Cs2 O21W 151.2(3) 2_666 .
O18W Cs2 O21W 33.4(5) . .
O10W Cs2 O21W 63.8(3) 1_565 .
O3W Cs2 O12 54.91(14) 2_666 .
O18W Cs2 O12 96.0(4) . .
O10W Cs2 O12 155.06(14) 1_565 .
O21W Cs2 O12 100.6(3) . .
O3W Cs2 O24 101.19(16) 2_666 1_565
O18W Cs2 O24 85.2(3) . 1_565
O10W Cs2 O24 76.95(15) 1_565 1_565
O21W Cs2 O24 54.8(3) . 1_565
O12 Cs2 O24 78.12(16) . 1_565
O3W Cs2 O17W 102.4(3) 2_666 2_665
O18W Cs2 O17W 65.6(4) . 2_665
O10W Cs2 O17W 99.6(3) 1_565 2_665
O21W Cs2 O17W 97.2(4) . 2_665
O12 Cs2 O17W 101.7(3) . 2_665
O24 Cs2 O17W 150.7(3) 1_565 2_665
O3W Cs2 O28 46.38(14) 2_666 1_665
O18W Cs2 O28 124.0(4) . 1_665
O10W Cs2 O28 118.51(14) 1_565 1_665
O21W Cs2 O28 157.0(3) . 1_665
O12 Cs2 O28 83.70(14) . 1_665
O24 Cs2 O28 147.21(15) 1_565 1_665
O17W Cs2 O28 59.9(3) 2_665 1_665
O3W Cs2 O23 78.01(13) 2_666 1_565
O18W Cs2 O23 119.7(4) . 1_565
O10W Cs2 O23 72.99(12) 1_565 1_565
O21W Cs2 O23 86.7(3) . 1_565
O12 Cs2 O23 87.39(13) . 1_565
O24 Cs2 O23 36.65(13) 1_565 1_565
O17W Cs2 O23 169.2(3) 2_665 1_565
O28 Cs2 O23 116.23(12) 1_665 1_565
O3W Cs2 O7W 97.77(14) 2_666 1_565
O18W Cs2 O7W 105.2(3) . 1_565
O10W Cs2 O7W 52.07(13) 1_565 1_565
O21W Cs2 O7W 109.0(3) . 1_565
O12 Cs2 O7W 149.84(13) . 1_565
O24 Cs2 O7W 124.17(15) 1_565 1_565
O17W Cs2 O7W 69.2(3) 2_665 1_565
O28 Cs2 O7W 66.74(14) 1_665 1_565
O23 Cs2 O7W 99.99(13) 1_565 1_565
O9 Co1 O8 86.43(19) . .
O9 Co1 O1 118.7(2) . .
O8 Co1 O1 80.86(17) . .
O9 Co1 O25 86.0(2) . .
O8 Co1 O25 112.79(18) . .
O1 Co1 O25 153.2(2) . .
O9 Co1 O6 88.1(2) . .
O8 Co1 O6 161.10(19) . .
O1 Co1 O6 85.95(18) . .
O25 Co1 O6 84.82(19) . .
O9 Co1 O22 154.2(2) . .
O8 Co1 O22 82.60(18) . .
O1 Co1 O22 82.54(18) . .
O25 Co1 O22 76.88(19) . .
O6 Co1 O22 109.1(2) . .
O16 Co2 O1 115.1(2) . .
O16 Co2 O8 151.7(2) . .
O1 Co2 O8 80.75(17) . .
O16 Co2 O4 86.4(2) . .
O1 Co2 O4 86.27(19) . .
O8 Co2 O4 119.2(2) . .
O16 Co2 O11 84.7(2) . .
O1 Co2 O11 159.0(2) . .
O8 Co2 O11 84.25(18) . .
O4 Co2 O11 88.3(2) . .
O16 Co2 O15 77.30(19) . .
O1 Co2 O15 81.85(18) . .
O8 Co2 O15 82.37(18) . .
O4 Co2 O15 153.36(18) . .
O11 Co2 O15 110.7(2) . .
O15 Co3 O23 121.5(2) . .
O15 Co3 O22 79.87(17) . .
O23 Co3 O22 86.98(19) . .
O15 Co3 O2 152.1(2) . .
O23 Co3 O2 85.3(2) . .
O22 Co3 O2 111.92(19) . .
O15 Co3 O18 86.87(18) . .
O23 Co3 O18 87.7(2) . .
O22 Co3 O18 160.4(2) . .
O2 Co3 O18 86.41(19) . .
O15 Co3 O1 81.01(18) . .
O23 Co3 O1 152.56(18) . .
O22 Co3 O1 81.55(18) . .
O2 Co3 O1 76.18(19) . .
O18 Co3 O1 110.72(19) . .
O21 Co4 O22 114.0(2) . .
O21 Co4 O8 156.25(19) . .
O22 Co4 O8 82.91(18) . .
O21 Co4 O13 89.6(2) . .
O22 Co4 O13 155.0(2) . .
O8 Co4 O13 77.33(19) . .
O21 Co4 O27 85.4(2) . .
O22 Co4 O27 86.71(18) . .
O8 Co4 O27 113.16(19) . .
O13 Co4 O27 87.10(19) . .
O21 Co4 O15 85.24(19) . .
O22 Co4 O15 78.89(17) . .
O8 Co4 O15 81.85(18) . .
O13 Co4 O15 112.82(19) . .
O27 Co4 O15 157.9(2) . .
O20 Co5 O12 88.9(2) . 2_666
O20 Co5 O4W 98.1(2) . .
O12 Co5 O4W 172.9(2) 2_666 .
O20 Co5 O3W 86.2(2) . .
O12 Co5 O3W 89.0(2) 2_666 .
O4W Co5 O3W 91.0(3) . .
O20 Co5 O1W 174.7(2) . .
O12 Co5 O1W 87.9(2) 2_666 .
O4W Co5 O1W 85.1(2) . .
O3W Co5 O1W 89.6(2) . .
O20 Co5 O2W 92.6(2) . .
O12 Co5 O2W 95.1(2) 2_666 .
O4W Co5 O2W 85.0(2) . .
O3W Co5 O2W 175.7(2) . .
O1W Co5 O2W 91.9(2) . .
O5W Co6 O6W 90.4(3) . .
O5W Co6 O6W 89.6(3) . 2_766
O5W Co6 O17 89.3(2) . 2_766
O6W Co6 O17 86.5(2) . 2_766
O5W Co6 O17 90.7(2) . .
O6W Co6 O17 93.5(2) . .
O7W Co7 O11W 178.4(2) . .
O7W Co7 O3 91.8(2) . .
O11W Co7 O3 86.9(2) . .
O7W Co7 O9W 96.8(2) . .
O11W Co7 O9W 84.3(2) . .
O3 Co7 O9W 90.8(2) . .
O7W Co7 O8W 92.0(2) . .
O11W Co7 O8W 89.26(19) . .
O3 Co7 O8W 176.1(2) . .
O9W Co7 O8W 88.0(2) . .
O7W Co7 O10W 88.8(2) . .
O11W Co7 O10W 90.3(2) . .
O3 Co7 O10W 92.11(19) . .
O9W Co7 O10W 173.7(2) . .
O8W Co7 O10W 88.8(2) . .
O10 Co8 O15W 91.5(6) . .
O10 Co8 O12W 90.9(4) . .
O15W Co8 O12W 175.2(5) . .
O10 Co8 O13W 92.0(4) . .
O15W Co8 O13W 85.6(5) . .
O12W Co8 O13W 90.1(4) . .
O10 Co8 O14W 87.7(4) . .
O15W Co8 O14W 88.8(5) . .
O12W Co8 O14W 95.5(4) . .
O13W Co8 O14W 174.4(4) . .
O10 Co8 O16W 178.0(5) . .
O15W Co8 O16W 87.8(7) . .
O12W Co8 O16W 89.9(6) . .
O13W Co8 O16W 89.9(6) . .
O14W Co8 O16W 90.4(6) . .
C1 O1 Co2 123.5(4) . .
C1 O1 Co1 120.4(4) . .
Co2 O1 Co1 99.03(19) . .
C1 O1 Co3 114.5(4) . .
Co2 O1 Co3 97.18(19) . .
Co1 O1 Co3 97.06(19) . .
C2 O2 Co3 117.1(4) . .
C2 O3 Co7 128.5(5) . .
C4 O4 Co2 122.8(5) . .
C6 O6 Co1 120.8(5) . .
C7 O8 Co1 122.8(4) . .
C7 O8 Co2 121.5(4) . .
Co1 O8 Co2 98.85(18) . .
C7 O8 Co4 113.6(4) . .
Co1 O8 Co4 97.01(18) . .
Co2 O8 Co4 97.87(19) . .
C9 O9 Co1 122.4(5) . .
C9 O10 Co8 164.5(6) . .
C11 O11 Co2 115.6(4) . .
C11 O12 Co5 125.0(6) . 2_666
C12 O13 Co4 116.8(5) . .
C13 O15 Co3 120.6(4) . .
C13 O15 Co2 113.7(4) . .
Co3 O15 Co2 98.38(19) . .
C13 O15 Co4 122.7(4) . .
Co3 O15 Co4 100.20(18) . .
Co2 O15 Co4 96.19(19) . .
C14 O16 Co2 118.0(4) . .
C14 O17 Co6 124.2(5) . .
C16 O18 Co3 120.4(5) . .
C18 O20 Co5 123.4(5) . .
C18 O21 Co4 122.2(5) . .
C19 O22 Co4 121.5(4) . .
C19 O22 Co3 123.3(4) . .
Co4 O22 Co3 100.52(18) . .
C19 O22 Co1 112.8(4) . .
Co4 O22 Co1 95.7(2) . .
Co3 O22 Co1 97.31(19) . .
C21 O23 Co3 123.3(5) . .
C22 O25 Co1 117.4(5) . .
C24 O27 Co4 119.4(5) . .
O1 C1 C3 110.8(6) . .
O1 C1 C5 111.4(6) . .
C3 C1 C5 112.3(6) . .
O1 C1 C2 107.9(6) . .
C3 C1 C2 106.8(6) . .
C5 C1 C2 107.2(6) . .
O3 C2 O2 124.5(6) . .
O3 C2 C1 116.9(7) . .
O2 C2 C1 118.5(6) . .
C4 C3 C1 113.0(6) . .
C4 C3 H3A 109.0 . .
C1 C3 H3A 109.0 . .
C4 C3 H3B 109.0 . .
C1 C3 H3B 109.0 . .
H3A C3 H3B 107.8 . .
O5 C4 O4 121.5(7) . .
O5 C4 C3 119.7(7) . .
O4 C4 C3 118.9(7) . .
C1 C5 C6 114.0(6) . .
C1 C5 H5A 108.8 . .
C6 C5 H5A 108.8 . .
C1 C5 H5B 108.8 . .
C6 C5 H5B 108.8 . .
H5A C5 H5B 107.7 . .
O7 C6 O6 122.6(7) . .
O7 C6 C5 121.2(7) . .
O6 C6 C5 116.2(7) . .
O8 C7 C8 111.2(5) . .
O8 C7 C10 110.5(6) . .
C8 C7 C10 110.7(7) . .
O8 C7 C12 108.3(6) . .
C8 C7 C12 108.1(6) . .
C10 C7 C12 107.9(6) . .
C7 C8 C9 111.8(6) . .
C7 C8 H8A 109.3 . .
C9 C8 H8A 109.3 . .
C7 C8 H8B 109.3 . .
C9 C8 H8B 109.3 . .
H8A C8 H8B 107.9 . .
O10 C9 O9 121.4(8) . .
O10 C9 C8 119.6(7) . .
O9 C9 C8 119.0(7) . .
C11 C10 C7 115.8(7) . .
C11 C10 H10A 108.3 . .
C7 C10 H10A 108.3 . .
C11 C10 H10B 108.3 . .
C7 C10 H10B 108.3 . .
H10A C10 H10B 107.4 . .
O12 C11 O11 125.0(7) . .
O12 C11 C10 117.8(8) . .
O11 C11 C10 117.1(6) . .
O14 C12 O13 126.0(8) . .
O14 C12 C7 116.8(8) . .
O13 C12 C7 117.2(7) . .
O15 C13 C15 111.8(6) . .
O15 C13 C17 110.0(6) . .
C15 C13 C17 110.4(6) . .
O15 C13 C14 108.6(6) . .
C15 C13 C14 108.4(6) . .
C17 C13 C14 107.6(6) . .
O16 C14 O17 124.0(6) . .
O16 C14 C13 117.3(6) . .
O17 C14 C13 118.6(7) . .
C16 C15 C13 113.2(6) . .
C16 C15 H15A 108.9 . .
C13 C15 H15A 108.9 . .
C16 C15 H15B 108.9 . .
C13 C15 H15B 108.9 . .
H15A C15 H15B 107.7 . .
O18 C16 O19 123.3(7) . .
O18 C16 C15 119.4(7) . .
O19 C16 C15 117.3(7) . .
C13 C17 C18 112.8(6) . .
C13 C17 H17A 109.0 . .
C18 C17 H17A 109.0 . .
C13 C17 H17B 109.0 . .
C18 C17 H17B 109.0 . .
H17A C17 H17B 107.8 . .
O20 C18 O21 122.3(7) . .
O20 C18 C17 118.6(6) . .
O21 C18 C17 119.1(7) . .
O22 C19 C22 109.8(6) . .
O22 C19 C20 112.3(6) . .
C22 C19 C20 109.1(6) . .
O22 C19 C23 109.2(5) . .
C22 C19 C23 107.0(6) . .
C20 C19 C23 109.3(6) . .
C21 C20 C19 111.5(6) . .
C21 C20 H20A 109.3 . .
C19 C20 H20A 109.3 . .
C21 C20 H20B 109.3 . .
C19 C20 H20B 109.3 . .
H20A C20 H20B 108.0 . .
O24 C21 O23 120.2(8) . .
O24 C21 C20 119.3(7) . .
O23 C21 C20 120.5(7) . .
O26 C22 O25 124.3(7) . .
O26 C22 C19 118.9(7) . .
O25 C22 C19 116.8(6) . .
C24 C23 C19 113.9(6) . .
C24 C23 H23A 108.8 . .
C19 C23 H23A 108.8 . .
C24 C23 H23B 108.8 . .
C19 C23 H23B 108.8 . .
H23A C23 H23B 107.7 . .
O27 C24 O28 123.7(7) . .
O27 C24 C23 119.4(7) . .
O28 C24 C23 117.0(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cs1 O25W 2.990(7) .
Cs1 O6W 3.069(7) 1_455
Cs1 O14 3.092(6) .
Cs1 O26W 3.241(6) .
Cs1 O24 3.310(8) 1_565
Cs1 O5 3.463(6) 1_455
Cs1 O17 3.473(5) 2_666
Cs1 O5W 3.632(8) 2_666
Cs1 O13W 3.666(10) .
Cs2 O3W 3.050(6) 2_666
Cs2 O18W 3.057(18) .
Cs2 O10W 3.208(6) 1_565
Cs2 O21W 3.259(16) .
Cs2 O12 3.281(6) .
Cs2 O24 3.412(7) 1_565
Cs2 O17W 3.418(19) 2_665
Cs2 O28 3.454(6) 1_665
Cs2 O23 3.495(5) 1_565
Cs2 O7W 3.498(6) 1_565
Co1 O9 2.077(5) .
Co1 O8 2.079(4) .
Co1 O1 2.088(4) .
Co1 O25 2.092(5) .
Co1 O6 2.101(5) .
Co1 O22 2.127(5) .
Co2 O16 2.070(5) .
Co2 O1 2.079(4) .
Co2 O8 2.093(4) .
Co2 O4 2.099(5) .
Co2 O11 2.113(5) .
Co2 O15 2.115(5) .
Co3 O15 2.077(5) .
Co3 O23 2.096(5) .
Co3 O22 2.105(5) .
Co3 O2 2.107(5) .
Co3 O18 2.110(5) .
Co3 O1 2.151(5) .
Co4 O21 2.064(5) .
Co4 O22 2.094(5) .
Co4 O8 2.098(5) .
Co4 O13 2.104(5) .
Co4 O27 2.128(5) .
Co4 O15 2.131(4) .
Co5 O20 2.063(5) .
Co5 O12 2.067(5) 2_666
Co5 O4W 2.068(6) .
Co5 O3W 2.106(6) .
Co5 O1W 2.134(5) .
Co5 O2W 2.197(6) .
Co5 Cs2 4.1706(14) 2_666
Co6 O5W 2.062(6) 2_766
Co6 O5W 2.062(6) .
Co6 O6W 2.094(7) .
Co6 O6W 2.094(7) 2_766
Co6 O17 2.133(5) 2_766
Co6 O17 2.133(5) .
Co6 Cs1 4.1641(8) 1_655
Co6 Cs1 4.1641(8) 2_666
Co7 O7W 2.053(5) .
Co7 O11W 2.078(5) .
Co7 O3 2.078(5) .
Co7 O9W 2.114(5) .
Co7 O8W 2.140(5) .
Co7 O10W 2.170(5) .
Co8 O10 2.040(6) .
Co8 O15W 2.073(14) .
Co8 O12W 2.077(9) .
Co8 O13W 2.093(9) .
Co8 O14W 2.129(11) .
Co8 O16W 2.158(16) .
O1 C1 1.418(8) .
O2 C2 1.272(9) .
O3 C2 1.242(8) .
O4 C4 1.278(9) .
O5 C4 1.249(9) .
O5 Cs1 3.463(6) 1_655
O6 C6 1.274(9) .
O7 C6 1.249(9) .
O8 C7 1.418(8) .
O9 C9 1.280(9) .
O10 C9 1.247(10) .
O11 C11 1.282(10) .
O12 C11 1.225(9) .
O12 Co5 2.067(5) 2_666
O13 C12 1.256(10) .
O14 C12 1.238(10) .
O15 C13 1.421(8) .
O16 C14 1.260(9) .
O17 C14 1.268(9) .
O17 Cs1 3.473(5) 2_666
O18 C16 1.239(9) .
O19 C16 1.264(9) .
O20 C18 1.251(9) .
O21 C18 1.255(8) .
O22 C19 1.403(8) .
O23 C21 1.269(9) .
O23 Cs2 3.495(5) 1_545
O24 C21 1.238(9) .
O24 Cs1 3.310(8) 1_545
O24 Cs2 3.412(7) 1_545
O25 C22 1.266(9) .
O26 C22 1.256(8) .
O27 C24 1.237(9) .
O28 C24 1.260(9) .
O28 Cs2 3.454(6) 1_445
O3W Cs2 3.050(6) 2_666
O5W Cs1 3.632(8) 2_666
O6W Cs1 3.069(7) 1_655
O7W Cs2 3.498(6) 1_545
O10W Cs2 3.208(6) 1_545
C1 C3 1.517(9) .
C1 C5 1.518(10) .
C1 C2 1.564(10) .
C3 C4 1.501(10) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C5 C6 1.522(10) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C7 C8 1.515(10) .
C7 C10 1.535(10) .
C7 C12 1.578(11) .
C8 C9 1.520(11) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C10 C11 1.510(10) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C13 C15 1.524(11) .
C13 C17 1.532(10) .
C13 C14 1.559(10) .
C15 C16 1.509(10) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C17 C18 1.540(10) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C19 C22 1.547(10) .
C19 C20 1.549(10) .
C19 C23 1.571(10) .
C20 C21 1.501(11) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 Cs2 3.640(8) 1_545
C23 C24 1.499(10) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
O17W Cs2 3.418(19) 2_665
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C20 H20B O11W 0.97 2.75 3.334(9) 119.5 2_655
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
O1 C1 C2 O3 166.9(5) .
C3 C1 C2 O3 -73.8(8) .
C5 C1 C2 O3 46.7(8) .
O1 C1 C2 O2 -10.3(8) .
C3 C1 C2 O2 109.0(7) .
C5 C1 C2 O2 -130.5(6) .
O1 C1 C3 C4 -70.5(8) .
C5 C1 C3 C4 54.9(8) .
C2 C1 C3 C4 172.2(6) .
C1 C3 C4 O5 -129.5(8) .
C1 C3 C4 O4 51.1(10) .
O1 C1 C5 C6 -72.6(8) .
C3 C1 C5 C6 162.4(6) .
C2 C1 C5 C6 45.3(8) .
C1 C5 C6 O7 -135.2(7) .
C1 C5 C6 O6 43.5(8) .
O8 C7 C8 C9 -70.4(8) .
C10 C7 C8 C9 52.9(8) .
C12 C7 C8 C9 170.8(6) .
C7 C8 C9 O10 -131.1(8) .
C7 C8 C9 O9 50.6(9) .
O8 C7 C10 C11 -67.8(8) .
C8 C7 C10 C11 168.5(6) .
C12 C7 C10 C11 50.4(8) .
C7 C10 C11 O12 -155.6(7) .
C7 C10 C11 O11 27.6(9) .
O8 C7 C12 O14 167.4(6) .
C8 C7 C12 O14 -72.0(9) .
C10 C7 C12 O14 47.7(9) .
O8 C7 C12 O13 -14.8(9) .
C8 C7 C12 O13 105.7(8) .
C10 C7 C12 O13 -134.5(7) .
O15 C13 C14 O16 11.9(9) .
C15 C13 C14 O16 133.6(7) .
C17 C13 C14 O16 -107.1(7) .
O15 C13 C14 O17 -165.8(6) .
C15 C13 C14 O17 -44.2(9) .
C17 C13 C14 O17 75.2(8) .
O15 C13 C15 C16 70.9(7) .
C17 C13 C15 C16 -166.4(6) .
C14 C13 C15 C16 -48.8(8) .
C13 C15 C16 O18 -44.6(9) .
C13 C15 C16 O19 136.6(7) .
O15 C13 C17 C18 68.1(8) .
C15 C13 C17 C18 -55.8(8) .
C14 C13 C17 C18 -173.8(6) .
C13 C17 C18 O20 129.1(7) .
C13 C17 C18 O21 -49.6(9) .
Co4 O22 C19 C22 86.1(6) .
O22 C19 C20 C21 67.9(8) .
C22 C19 C20 C21 -170.1(6) .
C23 C19 C20 C21 -53.4(8) .
C19 C20 C21 O24 124.1(8) .
C19 C20 C21 O23 -55.8(10) .
C19 C20 C21 Cs2 -149.0(5) 1_545
O22 C19 C22 O26 -166.1(6) .
C20 C19 C22 O26 70.4(8) .
C23 C19 C22 O26 -47.8(8) .
O22 C19 C22 O25 16.0(8) .
C20 C19 C22 O25 -107.5(7) .
C23 C19 C22 O25 134.3(6) .
O22 C19 C23 C24 73.2(7) .
C22 C19 C23 C24 -45.6(8) .
C20 C19 C23 C24 -163.6(6) .
C19 C23 C24 O27 -41.2(9) .
C19 C23 C24 O28 138.3(7) .
