#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:43:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178821 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/75/4107538.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_4107538
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_sum            'C48 H86 Co14 Cs4 O83'
_chemical_formula_weight         3347.83
_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                101.734(5)
_cell_angle_beta                 95.682(4)
_cell_angle_gamma                115.790(5)
_cell_formula_units_Z            1
_cell_length_a                   11.4050(5)
_cell_length_b                   13.0515(9)
_cell_length_c                   18.4855(9)
_cell_measurement_reflns_used    10838
_cell_measurement_temperature    303(1)
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      5.08
_cell_volume                     2370.3(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      303(1)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0769
_diffrn_reflns_av_sigmaI/netI    0.0961
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37985
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.66
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.023
_exptl_absorpt_correction_T_max  1.2761
_exptl_absorpt_correction_T_min  0.5665
_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    2.345
_exptl_crystal_description       plate
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.173
_refine_diff_density_min         -1.329
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         10793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0860
_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)+(0.0987P)²+14.7164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1944
_refine_ls_wR_factor_ref         0.2174
_reflns_number_gt                7356
_reflns_number_total             10793
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja711040s-file009.cif
_cod_data_source_block           Compound2
_cod_original_cell_volume        2370.3(2)
_cod_database_code               4107538
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
Cs1A Cs 0.1727(2) 0.6399(2) 0.32379(18) 0.0688(7) Uani 0.50 1 d P
Cs1B Cs 0.2547(4) 0.6792(3) 0.34700(16) 0.0875(9) Uani 0.50 1 d P
Cs2 Cs 0.61551(8) 0.74588(9) 0.19017(5) 0.0609(3) Uani 1 1 d .
Co1 Co 0.34460(11) 0.16291(11) 0.14229(7) 0.0207(3) Uani 1 1 d .
Co2 Co 0.56540(11) 0.35317(11) 0.28685(7) 0.0215(3) Uani 1 1 d .
Co3 Co 0.52491(12) 0.09151(11) 0.24102(7) 0.0232(3) Uani 1 1 d .
Co4 Co 0.29832(11) 0.15377(11) 0.30401(7) 0.0219(3) Uani 1 1 d .
Co5 Co 0.25822(14) 0.22362(12) 0.58441(8) 0.0323(3) Uani 1 1 d .
Co6 Co 1.0000 0.5000 0.5000 0.0276(4) Uani 1 2 d S
Co7 Co 0.73776(13) -0.01792(13) 0.08144(8) 0.0317(3) Uani 1 1 d .
Co8 Co 0.0000 0.5000 0.0000 0.0277(4) Uani 1 2 d S
O1 O 0.5453(6) 0.2292(5) 0.1878(3) 0.0227(13) Uani 1 1 d .
O2 O 0.6199(7) 0.0673(6) 0.1510(4) 0.0329(16) Uani 1 1 d .
O3 O 0.7353(7) 0.1428(6) 0.0719(4) 0.0371(18) Uani 1 1 d .
O4 O 0.6845(8) 0.4852(6) 0.2425(4) 0.0382(18) Uani 1 1 d .
O5 O 0.8649(19) 0.5597(10) 0.2003(10) 0.174(10) Uani 1 1 d .
O6 O 0.3820(6) 0.0996(6) 0.0367(4) 0.0307(15) Uani 1 1 d .
O7 O 0.4638(7) 0.1642(7) -0.0561(4) 0.0363(17) Uani 1 1 d .
O8 O 0.3641(5) 0.2811(5) 0.2451(3) 0.0198(13) Uani 1 1 d .
O9 O 0.2997(6) 0.2684(6) 0.0898(4) 0.0273(14) Uani 1 1 d .
O10 O 0.1843(8) 0.3615(7) 0.0706(5) 0.0422(19) Uani 1 1 d .
O11 O 0.5444(7) 0.4925(6) 0.3602(4) 0.0312(15) Uani 1 1 d .
O12 O 0.5592(7) 0.6603(6) 0.3414(4) 0.0372(17) Uani 1 1 d .
O13 O 0.2467(7) 0.2805(6) 0.3600(4) 0.0319(16) Uani 1 1 d .
O14 O 0.2135(8) 0.4327(7) 0.3481(5) 0.044(2) Uani 1 1 d .
O15 O 0.5079(5) 0.2077(5) 0.3310(3) 0.0192(12) Uani 1 1 d .
O16 O 0.7297(6) 0.4045(6) 0.3715(4) 0.0346(16) Uani 1 1 d .
O17 O 0.7966(6) 0.3764(6) 0.4799(4) 0.0302(15) Uani 1 1 d .
O18 O 0.7051(6) 0.1268(7) 0.3078(4) 0.0328(16) Uani 1 1 d .
O19 O 0.8148(7) 0.1255(7) 0.4118(4) 0.0398(18) Uani 1 1 d .
O20 O 0.3434(8) 0.1333(7) 0.5217(4) 0.0374(17) Uani 1 1 d .
O21 O 0.2902(6) 0.0900(6) 0.3979(4) 0.0330(16) Uani 1 1 d .
O22 O 0.3225(5) 0.0495(5) 0.2101(3) 0.0196(13) Uani 1 1 d .
O23 O 0.4610(7) -0.0838(6) 0.2417(4) 0.0330(16) Uani 1 1 d .
O24 O 0.3313(7) -0.2744(6) 0.1915(4) 0.0360(17) Uani 1 1 d .
O25 O 0.1467(6) 0.0285(6) 0.0986(4) 0.0290(15) Uani 1 1 d .
O26 O 0.0158(7) -0.1605(6) 0.0857(5) 0.0405(19) Uani 1 1 d .
O27 O 0.0898(6) 0.0383(6) 0.2655(4) 0.0302(15) Uani 1 1 d .
O28 O -0.0553(8) -0.1375(7) 0.2702(5) 0.050(2) Uani 1 1 d .
O1W O 0.1677(8) 0.3013(7) 0.6548(5) 0.0440(19) Uani 1 1 d .
O2W O 0.2732(10) 0.3404(7) 0.5194(5) 0.052(2) Uani 1 1 d .
O3W O 0.2097(9) 0.0954(7) 0.6444(5) 0.051(2) Uani 1 1 d .
O4W O 0.0685(11) 0.1186(10) 0.5068(9) 0.103(5) Uani 1 1 d .
O5W O 0.9823(8) 0.6252(8) 0.5793(6) 0.064(3) Uani 1 1 d .
O6W O 0.9738(8) 0.5797(8) 0.4143(5) 0.055(2) Uani 1 1 d .
O7W O 0.8270(8) 0.0247(8) 0.2003(4) 0.044(2) Uani 1 1 d .
O8W O 0.7750(7) -0.1681(7) 0.0638(5) 0.0442(19) Uani 1 1 d .
O9W O 0.9335(8) 0.0728(8) 0.0625(5) 0.048(2) Uani 1 1 d .
O10W O -0.0523(8) 0.3572(7) 0.0525(5) 0.045(2) Uani 1 1 d .
O11W O 0.1991(8) 0.5687(7) 0.0555(5) 0.0439(19) Uani 1 1 d .
O12W O -0.0352(9) 0.6066(7) 0.0842(5) 0.045(2) Uani 1 1 d .
C1 C 0.6404(9) 0.2543(8) 0.1420(5) 0.025(2) Uani 1 1 d .
C2 C 0.6665(9) 0.1470(9) 0.1197(5) 0.025(2) Uani 1 1 d .
C3 C 0.7754(10) 0.3610(10) 0.1880(7) 0.045(3) Uani 1 1 d .
H3A H 0.8012 0.3443 0.2340 0.054 Uiso 1 1 calc R
H3B H 0.8431 0.3681 0.1586 0.054 Uiso 1 1 calc R
C4 C 0.7734(14) 0.4740(12) 0.2080(7) 0.062(4) Uani 1 1 d .
C5 C 0.5934(9) 0.2783(9) 0.0695(5) 0.027(2) Uani 1 1 d .
H5A H 0.5716 0.3427 0.0839 0.033 Uiso 1 1 calc R
H5B H 0.6674 0.3054 0.0443 0.033 Uiso 1 1 calc R
C6 C 0.4772(10) 0.1777(9) 0.0143(6) 0.030(2) Uani 1 1 d .
C7 C 0.2997(9) 0.3542(8) 0.2512(5) 0.025(2) Uani 1 1 d .
C8 C 0.1810(9) 0.3026(9) 0.1840(6) 0.028(2) Uani 1 1 d .
H8A H 0.1254 0.2196 0.1799 0.034 Uiso 1 1 calc R
H8B H 0.1276 0.3430 0.1936 0.034 Uiso 1 1 calc R
C9 C 0.2230(9) 0.3142(8) 0.1115(6) 0.026(2) Uani 1 1 d .
C10 C 0.3983(9) 0.4820(8) 0.2525(6) 0.028(2) Uani 1 1 d .
H10A H 0.4390 0.4793 0.2090 0.034 Uiso 1 1 calc R
H10B H 0.3491 0.5259 0.2480 0.034 Uiso 1 1 calc R
C11 C 0.5081(10) 0.5480(9) 0.3239(6) 0.029(2) Uani 1 1 d .
C12 C 0.2512(9) 0.3555(9) 0.3274(6) 0.028(2) Uani 1 1 d .
C13 C 0.5779(8) 0.2347(8) 0.4048(5) 0.0213(19) Uani 1 1 d .
C14 C 0.7127(8) 0.3481(8) 0.4201(5) 0.024(2) Uani 1 1 d .
C15 C 0.6087(9) 0.1356(9) 0.4166(6) 0.029(2) Uani 1 1 d .
H15A H 0.5275 0.0608 0.3989 0.034 Uiso 1 1 calc R
H15B H 0.6387 0.1493 0.4703 0.034 Uiso 1 1 calc R
C16 C 0.7153(9) 0.1269(8) 0.3752(6) 0.028(2) Uani 1 1 d .
C17 C 0.5005(9) 0.2593(9) 0.4621(6) 0.030(2) Uani 1 1 d .
H17A H 0.5561 0.2872 0.5123 0.037 Uiso 1 1 calc R
H17B H 0.4826 0.3226 0.4538 0.037 Uiso 1 1 calc R
C18 C 0.3702(9) 0.1546(9) 0.4599(6) 0.028(2) Uani 1 1 d .
C19 C 0.2222(9) -0.0662(8) 0.1766(5) 0.0235(19) Uani 1 1 d .
C20 C 0.2808(9) -0.1428(8) 0.1379(5) 0.026(2) Uani 1 1 d .
H20A H 0.2087 -0.2169 0.1057 0.031 Uiso 1 1 calc R
H20B H 0.3365 -0.1024 0.1059 0.031 Uiso 1 1 calc R
C21 C 0.3628(9) -0.1691(9) 0.1937(6) 0.028(2) Uani 1 1 d .
C22 C 0.1180(9) -0.0686(9) 0.1153(6) 0.028(2) Uani 1 1 d .
C23 C 0.1470(10) -0.1197(8) 0.2374(6) 0.027(2) Uani 1 1 d .
H23A H 0.0957 -0.2050 0.2173 0.032 Uiso 1 1 calc R
H23B H 0.2118 -0.1031 0.2821 0.032 Uiso 1 1 calc R
C24 C 0.0542(9) -0.0689(9) 0.2595(6) 0.027(2) Uani 1 1 d .
O13W O 0.1479(9) 0.8513(8) 0.4325(5) 0.056(2) Uani 1 1 d .
O14W O 0.441(2) 0.839(2) 0.3728(12) 0.076(6) Uani 0.50 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
O6W Cs1A O14W 125.7(5) 1_455 .
O6W Cs1A O14 87.9(2) 1_455 .
O14W Cs1A O14 103.1(4) . .
O6W Cs1A O13W 61.9(3) 1_455 .
O14W Cs1A O13W 73.8(4) . .
O14 Cs1A O13W 134.3(2) . .
O6W Cs1A O24 162.0(2) 1_455 1_565
O14W Cs1A O24 62.9(4) . 1_565
O14 Cs1A O24 106.24(19) . 1_565
O13W Cs1A O24 111.7(2) . 1_565
O6W Cs1A O5 74.3(2) 1_455 1_455
O14W Cs1A O5 138.0(5) . 1_455
O14 Cs1A O5 115.1(3) . 1_455
O13W Cs1A O5 90.3(2) . 1_455
O24 Cs1A O5 89.3(2) 1_565 1_455
O6W Cs1A O17 50.21(19) 1_455 2_666
O14W Cs1A O17 86.3(4) . 2_666
O14 Cs1A O17 65.38(19) . 2_666
O13W Cs1A O17 68.9(2) . 2_666
O24 Cs1A O17 146.10(18) 1_565 2_666
O5 Cs1A O17 124.4(2) 1_455 2_666
O14W Cs1B O14 127.2(6) . .
O14W Cs1B O24 72.0(6) . 1_565
O14 Cs1B O24 108.6(2) . 1_565
O14W Cs1B O13W 84.2(6) . .
O14 Cs1B O13W 133.7(2) . .
O24 Cs1B O13W 113.9(2) 1_565 .
O14W Cs1B O6W 137.4(6) . 1_455
O14 Cs1B O6W 79.7(2) . 1_455
O24 Cs1B O6W 136.4(2) 1_565 1_455
O13W Cs1B O6W 57.0(2) . 1_455
O14W Cs1B O17 105.2(6) . 2_666
O14 Cs1B O17 68.06(19) . 2_666
O24 Cs1B O17 173.4(2) 1_565 2_666
O13W Cs1B O17 71.3(2) . 2_666
O6W Cs1B O17 49.60(18) 1_455 2_666
O14W Cs1B O12 60.3(5) . .
O14 Cs1B O12 69.20(19) . .
O24 Cs1B O12 73.63(19) 1_565 .
O13W Cs1B O12 140.3(2) . .
O6W Cs1B O12 143.6(2) 1_455 .
O17 Cs1B O12 99.74(18) 2_666 .
O24 Cs2 O7 71.34(19) 1_565 2_665
O24 Cs2 O8W 122.30(19) 1_565 1_565
O7 Cs2 O8W 51.04(19) 2_665 1_565
O24 Cs2 O3W 105.32(19) 1_565 2_666
O7 Cs2 O3W 126.9(2) 2_665 2_666
O8W Cs2 O3W 110.7(2) 1_565 2_666
O24 Cs2 O12 79.49(19) 1_565 .
O7 Cs2 O12 150.50(18) 2_665 .
O8W Cs2 O12 158.17(19) 1_565 .
O3W Cs2 O12 56.86(19) 2_666 .
O24 Cs2 O7W 108.54(18) 1_565 1_565
O7 Cs2 O7W 66.36(19) 2_665 1_565
O8W Cs2 O7W 54.3(2) 1_565 1_565
O3W Cs2 O7W 65.1(2) 2_666 1_565
O12 Cs2 O7W 121.19(18) . 1_565
O24 Cs2 O28 151.72(19) 1_565 1_665
O7 Cs2 O28 118.4(2) 2_665 1_665
O8W Cs2 O28 73.8(2) 1_565 1_665
O3W Cs2 O28 46.82(19) 2_666 1_665
O12 Cs2 O28 85.8(2) . 1_665
O7W Cs2 O28 59.53(19) 1_565 1_665
O24 Cs2 O23 38.67(17) 1_565 1_565
O7 Cs2 O23 67.50(17) 2_665 1_565
O8W Cs2 O23 109.01(19) 1_565 1_565
O3W Cs2 O23 78.33(19) 2_666 1_565
O12 Cs2 O23 87.04(18) . 1_565
O7W Cs2 O23 72.27(17) 1_565 1_565
O28 Cs2 O23 117.13(17) 1_665 1_565
O9 Co1 O1 114.9(3) . .
O9 Co1 O22 157.3(2) . .
O1 Co1 O22 82.8(2) . .
O9 Co1 O25 88.6(3) . .
O1 Co1 O25 154.9(3) . .
O22 Co1 O25 77.2(2) . .
O9 Co1 O8 86.4(3) . .
O1 Co1 O8 79.8(2) . .
O22 Co1 O8 82.8(2) . .
O25 Co1 O8 112.2(2) . .
O9 Co1 O6 84.4(3) . .
O1 Co1 O6 87.8(2) . .
O22 Co1 O6 111.6(2) . .
O25 Co1 O6 85.6(3) . .
O8 Co1 O6 159.7(2) . .
O8 Co2 O4 115.1(3) . .
O8 Co2 O16 153.0(3) . .
O4 Co2 O16 88.4(3) . .
O8 Co2 O15 83.5(2) . .
O4 Co2 O15 157.9(3) . .
O16 Co2 O15 77.2(3) . .
O8 Co2 O1 80.5(2) . .
O4 Co2 O1 88.3(3) . .
O16 Co2 O1 115.2(3) . .
O15 Co2 O1 82.9(2) . .
O8 Co2 O11 85.5(2) . .
O4 Co2 O11 84.5(3) . .
O16 Co2 O11 83.6(3) . .
O15 Co2 O11 110.0(3) . .
O1 Co2 O11 159.8(3) . .
O23 Co3 O15 119.2(3) . .
O23 Co3 O18 85.9(3) . .
O15 Co3 O18 87.6(2) . .
O23 Co3 O22 88.0(2) . .
O15 Co3 O22 78.7(2) . .
O18 Co3 O22 159.7(3) . .
O23 Co3 O2 90.1(3) . .
O15 Co3 O2 148.6(3) . .
O18 Co3 O2 83.1(3) . .
O22 Co3 O2 116.2(3) . .
O23 Co3 O1 153.8(3) . .
O15 Co3 O1 81.3(2) . .
O18 Co3 O1 112.7(3) . .
O22 Co3 O1 80.0(2) . .
O2 Co3 O1 74.9(2) . .
O21 Co4 O8 155.7(3) . .
O21 Co4 O22 113.6(3) . .
O8 Co4 O22 83.1(2) . .
O21 Co4 O13 89.6(3) . .
O8 Co4 O13 77.6(2) . .
O22 Co4 O13 155.5(3) . .
O21 Co4 O27 88.3(3) . .
O8 Co4 O27 111.1(3) . .
O22 Co4 O27 86.3(2) . .
O13 Co4 O27 86.8(3) . .
O21 Co4 O15 85.0(2) . .
O8 Co4 O15 81.4(2) . .
O22 Co4 O15 77.8(2) . .
O13 Co4 O15 113.4(3) . .
O27 Co4 O15 158.6(2) . .
O20 Co5 O12 91.8(3) . 2_666
O20 Co5 O2W 97.8(3) . .
O12 Co5 O2W 94.0(3) 2_666 .
O20 Co5 O3W 86.4(3) . .
O12 Co5 O3W 94.1(3) 2_666 .
O2W Co5 O3W 170.7(4) . .
O20 Co5 O1W 173.7(3) . .
O12 Co5 O1W 88.4(3) 2_666 .
O2W Co5 O1W 88.5(3) . .
O3W Co5 O1W 87.3(3) . .
O20 Co5 O4W 91.7(4) . .
O12 Co5 O4W 174.6(4) 2_666 .
O2W Co5 O4W 81.3(5) . .
O3W Co5 O4W 90.3(5) . .
O1W Co5 O4W 88.6(5) . .
O5W Co6 O17 93.6(3) . .
O5W Co6 O17 86.4(3) . 2_766
O5W Co6 O6W 89.6(4) . 2_766
O17 Co6 O6W 85.2(3) . 2_766
O5W Co6 O6W 90.4(4) . .
O17 Co6 O6W 94.8(3) . .
O9W Co7 O8W 84.3(3) . .
O9W Co7 O3 81.3(3) . .
O8W Co7 O3 162.1(3) . .
O9W Co7 O7W 88.0(3) . .
O8W Co7 O7W 87.0(3) . .
O3 Co7 O7W 103.1(3) . .
O9W Co7 O7 154.5(3) . 2_655
O8W Co7 O7 78.4(3) . 2_655
O3 Co7 O7 111.2(3) . 2_655
O7W Co7 O7 109.4(3) . 2_655
O9W Co7 O6 101.2(3) . 2_655
O8W Co7 O6 85.7(3) . 2_655
O3 Co7 O6 86.6(3) . 2_655
O7W Co7 O6 167.6(3) . 2_655
O7 Co7 O6 59.2(2) 2_655 2_655
O9W Co7 O2 127.1(3) . .
O8W Co7 O2 141.4(3) . .
O3 Co7 O2 56.4(3) . .
O7W Co7 O2 74.1(3) . .
O7 Co7 O2 76.8(3) 2_655 .
O6 Co7 O2 105.9(2) 2_655 .
O12W Co8 O11W 87.8(3) . 2_565
O12W Co8 O11W 92.2(3) . .
O12W Co8 O10W 94.6(3) . .
O11W Co8 O10W 88.8(3) . .
O12W Co8 O10W 85.4(3) . 2_565
O11W Co8 O10W 91.2(3) . 2_565
C1 O1 Co1 121.2(5) . .
C1 O1 Co2 122.5(5) . .
Co1 O1 Co2 99.8(2) . .
C1 O1 Co3 115.1(5) . .
Co1 O1 Co3 97.1(2) . .
Co2 O1 Co3 95.8(3) . .
C2 O2 Co3 118.8(6) . .
C2 O2 Co7 85.4(5) . .
Co3 O2 Co7 153.7(4) . .
C2 O3 Co7 96.7(6) . .
C4 O4 Co2 120.2(8) . .
C4 O5 Cs1A 112.5(16) . 1_655
C6 O6 Co1 115.6(6) . .
C6 O6 Co7 90.3(6) . 2_655
Co1 O6 Co7 134.4(3) . 2_655
C6 O7 Co7 93.5(6) . 2_655
C6 O7 Cs2 144.1(6) . 2_665
Co7 O7 Cs2 90.3(2) 2_655 2_665
C7 O8 Co2 120.6(5) . .
C7 O8 Co4 114.1(5) . .
Co2 O8 Co4 98.3(3) . .
C7 O8 Co1 123.2(5) . .
Co2 O8 Co1 99.9(2) . .
Co4 O8 Co1 95.5(2) . .
C9 O9 Co1 123.7(6) . .
C11 O11 Co2 111.9(6) . .
C11 O12 Co5 124.7(7) . 2_666
C11 O12 Cs2 108.7(6) . .
Co5 O12 Cs2 100.2(3) 2_666 .
C11 O12 Cs1B 97.3(6) . .
Co5 O12 Cs1B 124.9(3) 2_666 .
Cs2 O12 Cs1B 97.3(2) . .
C12 O13 Co4 115.9(6) . .
C12 O14 Cs1A 150.3(7) . .
C12 O14 Cs1B 145.2(6) . .
C13 O15 Co2 113.7(5) . .
C13 O15 Co3 120.8(5) . .
Co2 O15 Co3 98.0(2) . .
C13 O15 Co4 122.8(5) . .
Co2 O15 Co4 95.2(2) . .
Co3 O15 Co4 101.0(2) . .
C14 O16 Co2 117.0(6) . .
C14 O17 Co6 124.3(6) . .
C14 O17 Cs1B 129.6(5) . 2_666
Co6 O17 Cs1B 105.1(2) . 2_666
C14 O17 Cs1A 143.0(5) . 2_666
Co6 O17 Cs1A 91.8(2) . 2_666
C16 O18 Co3 121.8(6) . .
C18 O20 Co5 118.7(6) . .
C18 O21 Co4 120.4(6) . .
C19 O22 Co1 113.8(5) . .
C19 O22 Co4 119.3(5) . .
Co1 O22 Co4 96.0(2) . .
C19 O22 Co3 122.4(5) . .
Co1 O22 Co3 98.2(2) . .
Co4 O22 Co3 102.1(3) . .
C21 O23 Co3 122.5(6) . .
C21 O23 Cs2 82.8(5) . 1_545
Co3 O23 Cs2 127.2(3) . 1_545
C21 O24 Cs2 96.8(6) . 1_545
C21 O24 Cs1B 109.2(6) . 1_545
Cs2 O24 Cs1B 108.6(2) 1_545 1_545
C21 O24 Cs1A 112.7(6) . 1_545
Cs2 O24 Cs1A 121.5(2) 1_545 1_545
C22 O25 Co1 115.7(6) . .
C24 O27 Co4 115.5(6) . .
C24 O28 Cs2 138.0(7) . 1_445
Co5 O3W Cs2 101.1(3) . 2_666
Co6 O6W Cs1A 117.0(4) . 1_655
Co6 O6W Cs1B 108.2(3) . 1_655
Co7 O7W Cs2 86.0(3) . 1_545
Co7 O8W Cs2 90.2(2) . 1_545
O1 C1 C5 112.4(7) . .
O1 C1 C2 108.5(7) . .
C5 C1 C2 108.6(8) . .
O1 C1 C3 109.9(7) . .
C5 C1 C3 110.5(9) . .
C2 C1 C3 106.7(8) . .
O2 C2 O3 121.4(9) . .
O2 C2 C1 118.6(8) . .
O3 C2 C1 120.0(9) . .
C4 C3 C1 114.6(10) . .
C4 C3 H3A 108.6 . .
C1 C3 H3A 108.6 . .
C4 C3 H3B 108.6 . .
C1 C3 H3B 108.6 . .
H3A C3 H3B 107.6 . .
O5 C4 O4 120.1(14) . .
O5 C4 C3 118.5(13) . .
O4 C4 C3 120.8(10) . .
C6 C5 C1 116.6(8) . .
C6 C5 H5A 108.2 . .
C1 C5 H5A 108.2 . .
C6 C5 H5B 108.2 . .
C1 C5 H5B 108.2 . .
H5A C5 H5B 107.3 . .
O7 C6 O6 116.5(9) . .
O7 C6 C5 122.5(9) . .
O6 C6 C5 121.0(9) . .
O8 C7 C8 109.7(7) . .
O8 C7 C10 110.6(7) . .
C8 C7 C10 109.7(8) . .
O8 C7 C12 106.9(7) . .
C8 C7 C12 110.6(7) . .
C10 C7 C12 109.3(8) . .
C9 C8 C7 112.6(8) . .
C9 C8 H8A 109.1 . .
C7 C8 H8A 109.1 . .
C9 C8 H8B 109.1 . .
C7 C8 H8B 109.1 . .
H8A C8 H8B 107.8 . .
O10 C9 O9 119.7(9) . .
O10 C9 C8 122.0(8) . .
O9 C9 C8 118.3(8) . .
C11 C10 C7 113.6(8) . .
C11 C10 H10A 108.8 . .
C7 C10 H10A 108.8 . .
C11 C10 H10B 108.8 . .
C7 C10 H10B 108.8 . .
H10A C10 H10B 107.7 . .
O11 C11 O12 124.1(10) . .
O11 C11 C10 120.4(9) . .
O12 C11 C10 115.5(9) . .
O13 C12 O14 125.9(9) . .
O13 C12 C7 119.3(8) . .
O14 C12 C7 114.8(9) . .
O15 C13 C17 110.6(7) . .
O15 C13 C15 111.9(7) . .
C17 C13 C15 110.0(8) . .
O15 C13 C14 109.5(7) . .
C17 C13 C14 107.4(7) . .
C15 C13 C14 107.4(7) . .
O16 C14 O17 125.1(9) . .
O16 C14 C13 116.9(8) . .
O17 C14 C13 118.0(9) . .
C13 C15 C16 112.9(8) . .
C13 C15 H15A 109.0 . .
C16 C15 H15A 109.0 . .
C13 C15 H15B 109.0 . .
C16 C15 H15B 109.0 . .
H15A C15 H15B 107.8 . .
O18 C16 O19 121.9(8) . .
O18 C16 C15 119.0(8) . .
O19 C16 C15 119.1(9) . .
C18 C17 C13 114.9(8) . .
C18 C17 H17A 108.5 . .
C13 C17 H17A 108.5 . .
C18 C17 H17B 108.5 . .
C13 C17 H17B 108.5 . .
H17A C17 H17B 107.5 . .
O21 C18 O20 120.9(9) . .
O21 C18 C17 120.6(9) . .
O20 C18 C17 118.4(9) . .
O22 C19 C20 110.4(7) . .
O22 C19 C22 110.6(8) . .
C20 C19 C22 107.3(8) . .
O22 C19 C23 110.3(7) . .
C20 C19 C23 110.9(8) . .
C22 C19 C23 107.3(7) . .
C21 C20 C19 112.7(8) . .
C21 C20 H20A 109.1 . .
C19 C20 H20A 109.1 . .
C21 C20 H20B 109.1 . .
C19 C20 H20B 109.1 . .
H20A C20 H20B 107.8 . .
O24 C21 O23 121.7(9) . .
O24 C21 C20 119.3(9) . .
O23 C21 C20 119.0(9) . .
O26 C22 O25 124.1(9) . .
O26 C22 C19 119.6(9) . .
O25 C22 C19 116.3(8) . .
C24 C23 C19 111.8(8) . .
C24 C23 H23A 109.3 . .
C19 C23 H23A 109.3 . .
C24 C23 H23B 109.3 . .
C19 C23 H23B 109.3 . .
H23A C23 H23B 107.9 . .
O28 C24 O27 123.1(9) . .
O28 C24 C23 117.6(9) . .
O27 C24 C23 119.3(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cs1A O6W 2.881(10) 1_455
Cs1A O14W 2.92(2) .
Cs1A O14 3.046(8) .
Cs1A O13W 3.204(10) .
Cs1A O24 3.275(8) 1_565
Cs1A O5 3.59(2) 1_455
Cs1A O17 3.669(7) 2_666
Cs1B O14W 2.15(3) .
Cs1B O14 3.047(8) .
Cs1B O24 3.184(8) 1_565
Cs1B O13W 3.217(10) .
Cs1B O6W 3.365(10) 1_455
Cs1B O17 3.471(7) 2_666
Cs1B O12 3.597(8) .
Cs2 O24 3.138(7) 1_565
Cs2 O7 3.162(7) 2_665
Cs2 O8W 3.187(8) 1_565
Cs2 O3W 3.200(9) 2_666
Cs2 O12 3.237(8) .
Cs2 O7W 3.330(9) 1_565
Cs2 O28 3.408(8) 1_665
Cs2 O23 3.440(7) 1_565
Co1 O9 2.038(7) .
Co1 O1 2.072(6) .
Co1 O22 2.078(6) .
Co1 O25 2.108(6) .
Co1 O8 2.113(6) .
Co1 O6 2.119(7) .
Co2 O8 2.056(6) .
Co2 O4 2.060(7) .
Co2 O16 2.076(7) .
Co2 O15 2.087(6) .
Co2 O1 2.099(6) .
Co2 O11 2.154(6) .
Co3 O23 2.081(7) .
Co3 O15 2.097(6) .
Co3 O18 2.098(7) .
Co3 O22 2.113(6) .
Co3 O2 2.117(7) .
Co3 O1 2.157(6) .
Co4 O21 2.066(7) .
Co4 O8 2.080(6) .
Co4 O22 2.099(6) .
Co4 O13 2.104(6) .
Co4 O27 2.131(6) .
Co4 O15 2.149(6) .
Co5 O20 2.084(7) .
Co5 O12 2.087(7) 2_666
Co5 O2W 2.087(9) .
Co5 O3W 2.099(8) .
Co5 O1W 2.103(7) .
Co5 O4W 2.150(11) .
Co6 O5W 2.057(8) 2_766
Co6 O5W 2.057(8) .
Co6 O17 2.110(6) .
Co6 O17 2.110(6) 2_766
Co6 O6W 2.128(9) 2_766
Co6 O6W 2.128(9) .
Co7 O9W 2.128(8) .
Co7 O8W 2.149(8) .
Co7 O3 2.152(7) .
Co7 O7W 2.177(8) .
Co7 O7 2.180(8) 2_655
Co7 O6 2.229(7) 2_655
Co7 O2 2.400(6) .
Co8 O12W 2.061(7) .
Co8 O12W 2.061(7) 2_565
Co8 O11W 2.099(7) 2_565
Co8 O11W 2.099(7) .
Co8 O10W 2.158(8) .
Co8 O10W 2.158(8) 2_565
O1 C1 1.411(10) .
O2 C2 1.234(12) .
O3 C2 1.247(11) .
O4 C4 1.293(14) .
O5 C4 1.200(15) .
O5 Cs1A 3.59(2) 1_655
O6 C6 1.299(12) .
O6 Co7 2.229(7) 2_655
O7 C6 1.263(12) .
O7 Co7 2.180(8) 2_655
O7 Cs2 3.162(7) 2_665
O8 C7 1.431(10) .
O9 C9 1.308(11) .
O10 C9 1.229(12) .
O11 C11 1.245(12) .
O12 C11 1.272(12) .
O12 Co5 2.087(7) 2_666
O13 C12 1.234(12) .
O14 C12 1.265(11) .
O15 C13 1.402(11) .
O16 C14 1.251(12) .
O17 C14 1.262(11) .
O17 Cs1B 3.471(7) 2_666
O17 Cs1A 3.669(7) 2_666
O18 C16 1.239(12) .
O19 C16 1.272(12) .
O20 C18 1.265(12) .
O21 C18 1.260(12) .
O22 C19 1.396(11) .
O23 C21 1.264(12) .
O23 Cs2 3.440(7) 1_545
O24 C21 1.252(12) .
O24 Cs2 3.138(7) 1_545
O24 Cs1B 3.184(8) 1_545
O24 Cs1A 3.275(8) 1_545
O25 C22 1.275(12) .
O26 C22 1.219(11) .
O27 C24 1.252(12) .
O28 C24 1.244(11) .
O28 Cs2 3.408(8) 1_445
O3W Cs2 3.200(9) 2_666
O6W Cs1A 2.881(10) 1_655
O6W Cs1B 3.365(10) 1_655
O7W Cs2 3.330(9) 1_545
O8W Cs2 3.187(8) 1_545
C1 C5 1.535(14) .
C1 C2 1.539(12) .
C1 C3 1.558(14) .
C3 C4 1.456(19) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C5 C6 1.481(14) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C7 C8 1.537(14) .
C7 C10 1.547(13) .
C7 C12 1.563(12) .
C8 C9 1.482(14) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C10 C11 1.524(14) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C13 C17 1.517(12) .
C13 C15 1.529(13) .
C13 C14 1.548(13) .
C15 C16 1.532(12) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C17 C18 1.509(14) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C19 C20 1.530(12) .
C19 C22 1.545(14) .
C19 C23 1.574(12) .
C20 C21 1.513(14) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C23 C24 1.522(13) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
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 H20A O11W 0.97 2.71 3.420(12) 130.1 1_545
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
O1 C1 C2 O2 -9.6(12)
C5 C1 C2 O2 -132.1(9)
C3 C1 C2 O2 108.8(10)
O1 C1 C2 O3 171.5(8)
C5 C1 C2 O3 49.0(11)
C3 C1 C2 O3 -70.1(11)
O1 C1 C3 C4 -68.1(12)
C5 C1 C3 C4 56.6(11)
C2 C1 C3 C4 174.5(9)
C1 C3 C4 O5 -135.8(17)
C1 C3 C4 O4 53.0(17)
O1 C1 C5 C6 -65.7(10)
C2 C1 C5 C6 54.3(10)
C3 C1 C5 C6 171.0(7)
C1 C5 C6 O7 -147.3(8)
C1 C5 C6 O6 34.0(11)
O8 C7 C8 C9 -69.9(10)
C10 C7 C8 C9 51.7(10)
C12 C7 C8 C9 172.4(8)
C7 C8 C9 O10 -125.9(10)
C7 C8 C9 O9 56.7(11)
O8 C7 C10 C11 -68.2(9)
C8 C7 C10 C11 170.8(7)
C12 C7 C10 C11 49.3(10)
C7 C10 C11 O11 26.6(12)
C7 C10 C11 O12 -154.9(8)
C7 C10 C11 Cs2 169.6(7)
O8 C7 C12 O13 -15.4(12)
C8 C7 C12 O13 103.9(10)
C10 C7 C12 O13 -135.2(9)
O8 C7 C12 O14 167.9(8)
C8 C7 C12 O14 -72.8(11)
C10 C7 C12 O14 48.1(11)
O15 C13 C14 O16 9.3(10)
C17 C13 C14 O16 -110.8(9)
C15 C13 C14 O16 130.9(8)
O15 C13 C14 O17 -170.5(7)
C17 C13 C14 O17 69.4(10)
C15 C13 C14 O17 -48.9(10)
O15 C13 C15 C16 71.3(10)
C17 C13 C15 C16 -165.4(8)
C14 C13 C15 C16 -48.8(10)
C13 C15 C16 O18 -48.3(12)
C13 C15 C16 O19 128.5(9)
O15 C13 C17 C18 65.4(11)
C15 C13 C17 C18 -58.7(11)
C14 C13 C17 C18 -175.3(8)
C13 C17 C18 O21 -46.0(13)
C13 C17 C18 O20 133.8(9)
O22 C19 C20 C21 71.4(10)
C22 C19 C20 C21 -168.0(8)
C23 C19 C20 C21 -51.1(10)
C19 C20 C21 O24 121.9(9)
C19 C20 C21 O23 -57.7(11)
O22 C19 C22 O26 -172.2(8)
C20 C19 C22 O26 67.4(11)
C23 C19 C22 O26 -51.9(11)
O22 C19 C22 O25 8.3(11)
C20 C19 C22 O25 -112.2(9)
C23 C19 C22 O25 128.6(8)
O22 C19 C23 C24 74.6(10)
C20 C19 C23 C24 -162.9(8)
C22 C19 C23 C24 -45.9(10)
C19 C23 C24 O28 141.3(9)
C19 C23 C24 O27 -38.1(12)
