#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/26/4072638.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_4072638
loop_
_publ_author_name
'Schull, Terence L.'
'Henley, Leila'
'Deschamps, Jeffrey R.'
'Butcher, Ray J.'
'Maher, Dermot P.'
'Klug, Christopher A.'
'Swider-Lyons, Karen'
'Dressick, Walter J.'
'Bujoli, Bruno'
'Greenwood, Andrew E.'
'Congiardo, Laura K. Byington'
'Knight, D. Andrew'
_publ_section_title
;
 Organometallic Supramolecular Mixed-Valence Cobalt(I)/Cobalt(II) Aquo
 Complexes Stabilized with the Water-Soluble Phosphine Ligandp-TPPTP
 (p-triphenylphosphine triphosphonic acid)
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2272
_journal_paper_doi               10.1021/om060898m
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C39 H24 Co O21 P8, 5(Co), 45.87(H2 O)'
_chemical_formula_sum            'C39 H115.74 Co6 O66.87 P8'
_chemical_formula_weight         2268.67
_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                98.086(10)
_cell_angle_beta                 111.634(15)
_cell_angle_gamma                104.923(13)
_cell_formula_units_Z            2
_cell_length_a                   15.744(10)
_cell_length_b                   17.892(9)
_cell_length_c                   18.302(9)
_cell_measurement_reflns_used    8714
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.39
_cell_volume                     4469(4)
_computing_cell_refinement       'Bruker SMART v5.059 (Bruker, 1999)'
_computing_data_collection       'Bruker SMART v5.059 (Bruker, 1999)'
_computing_data_reduction
;
Bruker SAINT v6.02A (Bruker, 2000a), Bruker XPREP v5.1 (Bruker, 1997)
;
_computing_molecular_graphics    'Bruker Shelxtl v6.10 (Bruker, 2000b)'
_computing_publication_material  'Bruker Shelxtl v6.10 (Bruker, 2000b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_sigmaI/netI    0.1205
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45884
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.22
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  variable
_diffrn_standards_number         1042
_exptl_absorpt_coefficient_mu    1.344
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.01 (Bruker, 2000c)'
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisim
_exptl_crystal_F_000             2333.4
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.424
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1331
_refine_ls_number_reflns         21450
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          4.247
_refine_ls_shift/su_mean         0.064
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0568P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                13340
_reflns_number_total             21454
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om060898msi20060930_121345.cif
_cod_data_source_block           ts006b
_cod_original_formula_sum        'C39 H115.74  Co6 O66.87 P8'
_cod_database_code               4072638
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
Co1 Co 0.73938(4) 0.75534(3) 0.73907(3) 0.00937(14) Uani 1 1 d . . .
C100 C 0.6400(4) 0.7716(3) 0.7573(3) 0.0152(11) Uani 1 1 d . . .
O100 O 0.5775(3) 0.7828(2) 0.76883(19) 0.0234(9) Uani 1 1 d . . .
C101 C 0.7846(4) 0.8087(3) 0.6776(3) 0.0151(11) Uani 1 1 d . . .
O101 O 0.8129(3) 0.8414(2) 0.6377(2) 0.0243(9) Uani 1 1 d . . .
C102 C 0.7970(3) 0.6873(3) 0.7819(3) 0.0140(10) Uani 1 1 d . . .
O102 O 0.8319(3) 0.6445(2) 0.8105(2) 0.0240(9) Uani 1 1 d . . .
P1 P 0.63326(9) 0.65508(6) 0.63039(6) 0.0091(2) Uani 1 1 d . . .
P2 P 0.84058(9) 0.85292(6) 0.85110(6) 0.0093(2) Uani 1 1 d . . .
P3 P 0.78512(9) 0.61114(6) 0.35063(6) 0.0100(3) Uani 1 1 d . . .
O1 O 0.7043(2) 0.54638(17) 0.27715(17) 0.0127(7) Uani 1 1 d . . .
O2 O 0.8766(2) 0.58963(17) 0.38466(17) 0.0127(7) Uani 1 1 d . . .
O3 O 0.8063(2) 0.69380(17) 0.33321(17) 0.0107(7) Uani 1 1 d . . .
P4 P 0.58919(9) 0.35050(6) 0.77828(7) 0.0104(3) Uani 1 1 d . . .
O4 O 0.5214(2) 0.27516(17) 0.71088(17) 0.0141(7) Uani 1 1 d . . .
O5 O 0.6944(2) 0.35172(17) 0.81779(17) 0.0133(7) Uani 1 1 d . . .
O6 O 0.5521(2) 0.36686(17) 0.84303(17) 0.0116(7) Uani 1 1 d . . .
P5 P 0.24939(9) 0.74476(7) 0.47030(7) 0.0115(3) Uani 1 1 d . . .
O7 O 0.2758(2) 0.80729(18) 0.42595(17) 0.0134(7) Uani 1 1 d . . .
O8 O 0.1616(2) 0.67209(18) 0.41455(17) 0.0151(7) Uani 1 1 d . . .
O9 O 0.2388(2) 0.78200(18) 0.54541(17) 0.0143(7) Uani 1 1 d . . .
P6 P 1.24698(9) 1.01422(7) 0.83756(7) 0.0135(3) Uani 1 1 d . . .
O10 O 1.2112(2) 1.03472(18) 0.75507(18) 0.0167(8) Uani 1 1 d . . .
O11 O 1.2939(2) 0.95038(19) 0.83298(19) 0.0184(8) Uani 1 1 d D . .
H11 H 1.3516(17) 0.955(3) 0.865(3) 0.028 Uiso 1 1 d D . .
O12 O 1.3068(2) 1.08780(18) 0.90778(18) 0.0192(8) Uani 1 1 d . . .
C1 C 0.95827(16) 0.89906(15) 0.85212(17) 0.0097(10) Uani 1 1 d G . .
C2 C 1.00038(19) 0.98195(14) 0.87308(18) 0.0156(11) Uani 1 1 d G . .
H2A H 0.9684 1.0153 0.8887 0.019 Uiso 1 1 calc R . .
C3 C 1.0893(2) 1.01607(11) 0.87126(19) 0.0175(11) Uani 1 1 d G . .
H3A H 1.1180 1.0727 0.8856 0.021 Uiso 1 1 calc R . .
C4 C 1.13602(17) 0.96731(16) 0.84847(18) 0.0130(10) Uani 1 1 d G . .
C5 C 1.0939(2) 0.88442(15) 0.82751(18) 0.0163(11) Uani 1 1 d G . .
H5A H 1.1259 0.8511 0.8119 0.020 Uiso 1 1 calc R . .
C6 C 1.0050(2) 0.85030(11) 0.82933(18) 0.0156(11) Uani 1 1 d G . .
H6A H 0.9762 0.7936 0.8150 0.019 Uiso 1 1 calc R . .
C7 C 0.52027(16) 0.67355(15) 0.58203(16) 0.0097(9) Uani 1 1 d G . .
C8 C 0.4294(2) 0.61733(12) 0.55927(16) 0.0105(10) Uani 1 1 d G . .
H8A H 0.4243 0.5659 0.5689 0.013 Uiso 1 1 calc R . .
C9 C 0.34619(15) 0.63639(14) 0.52243(17) 0.0146(10) Uani 1 1 d G . .
H9A H 0.2841 0.5980 0.5069 0.017 Uiso 1 1 calc R . .
C10 C 0.35377(16) 0.71167(16) 0.50835(16) 0.0119(10) Uani 1 1 d G . .
C11 C 0.4446(2) 0.76788(12) 0.53111(17) 0.0149(11) Uani 1 1 d G . .
H11A H 0.4498 0.8193 0.5215 0.018 Uiso 1 1 calc R . .
C12 C 0.52785(15) 0.74882(14) 0.56795(17) 0.0139(10) Uani 1 1 d G . .
H12A H 0.5899 0.7872 0.5835 0.017 Uiso 1 1 calc R . .
C13 C 0.67374(19) 0.63753(17) 0.55000(13) 0.0115(10) Uani 1 1 d G . .
C14 C 0.76283(19) 0.62643(17) 0.56879(11) 0.0140(10) Uani 1 1 d G . .
H14A H 0.8007 0.6253 0.6225 0.017 Uiso 1 1 calc R . .
C15 C 0.79650(16) 0.61692(17) 0.50894(15) 0.0147(10) Uani 1 1 d G . .
H15A H 0.8574 0.6093 0.5218 0.018 Uiso 1 1 calc R . .
C16 C 0.74108(19) 0.61851(17) 0.43030(13) 0.0116(10) Uani 1 1 d G . .
C17 C 0.65199(19) 0.62961(17) 0.41151(11) 0.0143(10) Uani 1 1 d G . .
H17A H 0.6141 0.6307 0.3578 0.017 Uiso 1 1 calc R . .
C18 C 0.61831(16) 0.63911(17) 0.47136(15) 0.0130(10) Uani 1 1 d G . .
H18A H 0.5574 0.6467 0.4585 0.016 Uiso 1 1 calc R . .
C19 C 0.6065(2) 0.56281(13) 0.66166(15) 0.0109(10) Uani 1 1 d G . .
C20 C 0.6364(2) 0.50058(16) 0.63806(14) 0.0108(10) Uani 1 1 d G . .
H20A H 0.6610 0.5018 0.5979 0.013 Uiso 1 1 calc R . .
C21 C 0.6302(2) 0.43658(14) 0.67327(16) 0.0145(10) Uani 1 1 d G . .
H21A H 0.6506 0.3940 0.6571 0.017 Uiso 1 1 calc R . .
C22 C 0.5942(2) 0.43483(13) 0.73208(15) 0.0116(10) Uani 1 1 d G . .
C23 C 0.5643(2) 0.49706(16) 0.75568(15) 0.0134(10) Uani 1 1 d G . .
H23A H 0.5397 0.4959 0.7959 0.016 Uiso 1 1 calc R . .
C24 C 0.5705(2) 0.56106(14) 0.72047(16) 0.0137(10) Uani 1 1 d G . .
H24A H 0.5500 0.6036 0.7366 0.016 Uiso 1 1 calc R . .
C25 C 0.7925(2) 0.93395(14) 0.86447(16) 0.0118(10) Uani 1 1 d G . .
C26 C 0.7690(2) 0.95279(15) 0.92930(14) 0.0164(11) Uani 1 1 d G . .
H26A H 0.7738 0.9208 0.9670 0.020 Uiso 1 1 calc R . .
C27 C 0.7386(2) 1.01840(17) 0.93904(15) 0.0202(12) Uani 1 1 d G . .
H27A H 0.7226 1.0313 0.9833 0.024 Uiso 1 1 calc R . .
C28 C 0.7317(2) 1.06517(14) 0.88395(17) 0.0124(10) Uani 1 1 d G . .
C29 C 0.7551(2) 1.04633(15) 0.81912(15) 0.0145(10) Uani 1 1 d G . .
H29A H 0.7504 1.0783 0.7815 0.017 Uiso 1 1 calc R . .
C30 C 0.7855(2) 0.98072(16) 0.80938(15) 0.0147(10) Uani 1 1 d G . .
H30A H 0.8015 0.9678 0.7651 0.018 Uiso 1 1 calc R . .
C31 C 0.8646(3) 0.8180(2) 0.9423(2) 0.0105(10) Uani 1 1 d . . .
P7 P 0.69586(10) 1.15245(7) 0.89716(7) 0.0139(3) Uani 1 1 d . . .
O13 O 0.5886(3) 1.12505(19) 0.87694(19) 0.0215(8) Uani 1 1 d . . .
O14 O 0.7519(3) 1.19774(19) 0.99106(19) 0.0213(8) Uani 1 1 d . . .
O15 O 0.7285(3) 1.20463(19) 0.8500(2) 0.0230(8) Uani 1 1 d . . .
Co2 Co 0.73816(5) 0.73483(3) 0.23194(3) 0.01019(14) Uani 1 1 d . . .
P8 P 0.91546(9) 0.72790(7) 1.17277(6) 0.0099(3) Uani 1 1 d . . .
O50 O 0.9608(2) 0.66283(17) 1.16264(17) 0.0123(7) Uani 1 1 d . . .
O51 O 0.9870(2) 0.79837(17) 1.24552(16) 0.0117(7) Uani 1 1 d . . .
O36 O 0.6206(2) 0.62536(19) 0.17667(19) 0.0137(7) Uani 1 1 d D . .
H36A H 0.5653(17) 0.626(3) 0.173(3) 0.021 Uiso 1 1 d D . .
H36B H 0.630(3) 0.589(2) 0.201(3) 0.021 Uiso 1 1 d D . .
O37 O 0.8179(2) 0.69307(17) 1.17563(16) 0.0113(7) Uani 1 1 d . . .
O38 O 0.8487(2) 0.84557(18) 0.28787(19) 0.0148(7) Uani 1 1 d D . .
H38A H 0.833(3) 0.884(2) 0.270(3) 0.022 Uiso 1 1 d D . .
H38B H 0.891(3) 0.840(3) 0.271(3) 0.022 Uiso 1 1 d D . .
O39 O 0.6630(2) 0.77794(19) 0.2946(2) 0.0179(8) Uani 1 1 d D . .
H39A H 0.610(2) 0.767(3) 0.298(3) 0.027 Uiso 1 1 d D . .
O40 O 0.6655(2) 0.77079(18) 0.13069(19) 0.0154(7) Uani 1 1 d D . .
H40 H 0.6044(9) 0.757(2) 0.113(3) 0.023 Uiso 1 1 d D . .
H40A H 0.683(3) 0.8182(12) 0.126(3) 0.023 Uiso 1 1 d D . .
C94 C 0.8947(3) 0.7642(2) 1.0827(2) 0.0109(10) Uani 1 1 d . . .
C99 C 0.8005(3) 0.7467(3) 1.0243(2) 0.0126(10) Uani 1 1 d . . .
H99A H 0.7468 0.7174 1.0327 0.015 Uiso 1 1 calc R . .
C95 C 0.9731(3) 0.8080(3) 1.0705(3) 0.0130(10) Uani 1 1 d . . .
H95A H 1.0374 0.8197 1.1103 0.016 Uiso 1 1 calc R . .
C96 C 0.9576(3) 0.8347(2) 1.0006(3) 0.0131(10) Uani 1 1 d . . .
H96A H 1.0114 0.8647 0.9927 0.016 Uiso 1 1 calc R . .
C98 C 0.7853(4) 0.7724(3) 0.9537(3) 0.0164(11) Uani 1 1 d . . .
H98A H 0.7212 0.7591 0.9130 0.020 Uiso 1 1 calc R . .
Co3 Co 0.76189(5) 0.44409(3) 0.07028(3) 0.01373(15) Uani 1 1 d D . .
Co4 Co 1.01895(5) 0.63484(3) 0.40039(3) 0.01072(14) Uani 1 1 d . . .
Co5 Co 0.27321(5) 0.89893(4) 0.60515(4) 0.01510(15) Uani 1 1 d . . .
Co6 Co 0.76331(5) 1.27563(4) 0.78218(3) 0.01236(15) Uani 1 1 d . . .
O1S O 0.7646(3) 0.35753(18) -0.01721(19) 0.0218(9) Uani 1 1 d D . .
H1' H 0.740(4) 0.357(3) -0.0670(10) 0.033 Uiso 1 1 d D . .
H1" H 0.766(4) 0.3102(14) -0.019(3) 0.033 Uiso 1 1 d D . .
O2S O 0.8828(3) 0.51983(18) 0.06277(19) 0.0172(8) Uani 1 1 d D . .
H2' H 0.876(4) 0.509(3) 0.0141(13) 0.026 Uiso 1 1 d D . .
H2" H 0.903(4) 0.558(3) 0.086(2) 0.026 Uiso 1 1 d D . .
O3S O 0.6565(3) 0.3567(2) 0.0809(2) 0.0289(10) Uani 1 1 d D . .
H3' H 0.633(4) 0.354(4) 0.116(2) 0.043 Uiso 1 1 d D . .
H3" H 0.609(4) 0.329(3) 0.037(2) 0.043 Uiso 1 1 d D . .
O4S O 0.9797(2) 0.58214(18) 0.27846(17) 0.0135(7) Uani 1 1 d D . .
H4' H 0.978(3) 0.613(2) 0.247(2) 0.020 Uiso 1 1 d D . .
H4" H 0.928(2) 0.5423(18) 0.251(2) 0.020 Uiso 1 1 d D . .
O5S O 1.0035(2) 0.74815(19) 0.38218(18) 0.0143(7) Uani 1 1 d D . .
H5' H 1.001(3) 0.771(3) 0.344(2) 0.022 Uiso 1 1 d D . .
H5" H 0.9463(15) 0.738(3) 0.379(3) 0.022 Uiso 1 1 d D . .
O6S O 1.0386(3) 0.52526(19) 0.42399(19) 0.0173(8) Uani 1 1 d D . .
H6' H 1.060(3) 0.506(3) 0.392(2) 0.026 Uiso 1 1 d D . .
H6" H 0.9830(18) 0.491(2) 0.410(3) 0.026 Uiso 1 1 d D . .
O7S O 1.0650(3) 0.68533(19) 0.52498(19) 0.0185(8) Uani 1 1 d D . .
H7' H 1.033(3) 0.709(3) 0.542(3) 0.028 Uiso 1 1 d D . .
H7" H 1.1220(14) 0.718(2) 0.544(3) 0.028 Uiso 1 1 d D . .
O8S O 0.2947(3) 1.01563(19) 0.65599(19) 0.0197(8) Uani 1 1 d D . .
H8' H 0.269(3) 1.020(3) 0.689(2) 0.030 Uiso 1 1 d D . .
H8" H 0.343(3) 1.0585(19) 0.673(3) 0.030 Uiso 1 1 d D . .
O9S O 0.3441(3) 0.94498(19) 0.53148(19) 0.0192(8) Uani 1 1 d D . .
H9' H 0.327(3) 0.9027(19) 0.494(2) 0.029 Uiso 1 1 d D . .
H9" H 0.4056(8) 0.962(3) 0.552(3) 0.029 Uiso 1 1 d D . .
O10S O 0.6397(3) 1.2099(2) 0.67581(19) 0.0200(8) Uani 1 1 d D . .
H10' H 0.647(4) 1.202(3) 0.6319(17) 0.030 Uiso 1 1 d D . .
H10" H 0.599(3) 1.234(3) 0.667(3) 0.030 Uiso 1 1 d D . .
O11S O 0.8235(2) 1.19958(19) 0.73220(18) 0.0151(7) Uani 1 1 d D . .
H11' H 0.8805(13) 1.204(3) 0.738(2) 0.023 Uiso 1 1 d D . .
H11" H 0.792(3) 1.194(3) 0.6819(10) 0.023 Uiso 1 1 d D . .
O12S O 0.8958(3) 1.3407(2) 0.8842(2) 0.0218(8) Uani 1 1 d D . .
H12' H 0.944(2) 1.337(3) 0.876(3) 0.033 Uiso 1 1 d D . .
H12" H 0.900(4) 1.325(3) 0.9265(19) 0.033 Uiso 1 1 d D . .
O13S O 0.8144(3) 1.36208(19) 0.72612(18) 0.0169(8) Uani 1 1 d D . .
H13' H 0.829(3) 1.352(3) 0.687(2) 0.025 Uiso 1 1 d D . .
H13" H 0.850(3) 1.4096(13) 0.752(2) 0.025 Uiso 1 1 d D . .
O14S O 0.6747(2) 0.4817(2) -0.02166(18) 0.0192(8) Uani 1 1 d D . .
H14' H 0.631(2) 0.447(2) -0.0641(19) 0.029 Uiso 1 1 d D . .
H14" H 0.645(3) 0.510(3) -0.007(3) 0.029 Uiso 1 1 d D . .
O15S O 0.8601(3) 0.4150(2) 0.1677(2) 0.0274(9) Uani 1 1 d D . .
H15' H 0.906(3) 0.404(3) 0.161(4) 0.041 Uiso 1 1 d D . .
H15" H 0.839(4) 0.378(2) 0.187(3) 0.041 Uiso 1 1 d D . .
O16S O 0.7653(3) 0.53370(18) 0.15641(19) 0.0201(8) Uani 1 1 d D . .
H16' H 0.741(4) 0.529(3) 0.190(2) 0.030 Uiso 1 1 d D . .
H16" H 0.786(4) 0.5840(8) 0.164(3) 0.030 Uiso 1 1 d D . .
O17S O 0.2096(3) 0.8557(2) 0.67941(19) 0.0203(8) Uani 1 1 d D . .
H17' H 0.232(3) 0.888(3) 0.7268(15) 0.030 Uiso 1 1 d D . .
H17" H 0.1490(10) 0.838(3) 0.667(3) 0.030 Uiso 1 1 d D . .
O18S O 0.4093(3) 0.9002(2) 0.6872(2) 0.0256(9) Uani 1 1 d D . .
H18' H 0.431(4) 0.918(3) 0.7388(9) 0.038 Uiso 1 1 d D . .
H18" H 0.458(3) 0.926(3) 0.680(3) 0.038 Uiso 1 1 d D . .
O19S O 0.1359(3) 0.8919(2) 0.5169(2) 0.0284(9) Uani 1 1 d D . .
H19' H 0.105(3) 0.924(3) 0.522(3) 0.043 Uiso 1 1 d D . .
H19" H 0.093(3) 0.853(2) 0.477(2) 0.043 Uiso 1 1 d D . .
O20S O 0.6672(3) 0.1570(2) 0.0826(2) 0.0204(8) Uani 1 1 d D . .
H20' H 0.6069(12) 0.150(3) 0.068(3) 0.031 Uiso 1 1 d D . .
H20" H 0.676(3) 0.124(2) 0.111(3) 0.031 Uiso 1 1 d D . .
O21S O 0.8194(3) 0.5071(2) 0.8971(2) 0.0307(10) Uani 1 1 d D . .
H21' H 0.790(4) 0.514(3) 0.927(3) 0.046 Uiso 1 1 d D . .
H21" H 0.784(3) 0.4605(17) 0.866(3) 0.046 Uiso 1 1 d D . .
O22S O 0.5314(3) 0.25451(19) 0.9299(2) 0.0170(8) Uani 1 1 d D . .
H22' H 0.536(4) 0.2092(15) 0.915(3) 0.026 Uiso 1 1 d D . .
H22" H 0.543(4) 0.280(2) 0.900(3) 0.033(18) Uiso 1 1 d D . .
O23S O 0.5735(3) 0.5763(2) 0.0099(2) 0.0301(10) Uani 1 1 d D . .
H23' H 0.597(4) 0.597(3) 0.0608(10) 0.045 Uiso 1 1 d D . .
H23" H 0.527(3) 0.535(2) 0.004(3) 0.045 Uiso 1 1 d D . .
O24S O 0.2036(3) 0.7144(2) 0.7845(2) 0.0355(11) Uani 1 1 d D . .
H24' H 0.151(2) 0.719(3) 0.755(3) 0.053 Uiso 1 1 d D . .
H24" H 0.239(3) 0.7616(14) 0.813(3) 0.053 Uiso 1 1 d D . .
O25S O 0.2866(3) 0.6962(2) 0.6783(2) 0.0334(10) Uani 1 1 d D . .
H25' H 0.320(4) 0.739(2) 0.673(3) 0.050 Uiso 1 1 d D . .
H25" H 0.273(4) 0.713(3) 0.717(3) 0.050 Uiso 1 1 d D . .
O26S O 0.8587(3) 0.4463(2) 0.4165(2) 0.0250(9) Uani 1 1 d D . .
H26' H 0.834(3) 0.481(2) 0.400(3) 0.037 Uiso 1 1 d D . .
H26" H 0.816(3) 0.4020(14) 0.387(3) 0.037 Uiso 1 1 d D . .
O27S O 1.4778(3) 0.9663(2) 0.84928(19) 0.0231(8) Uani 1 1 d D . .
H27' H 1.518(3) 1.0138(15) 0.871(3) 0.035 Uiso 1 1 d D . .
H27" H 1.443(3) 0.963(3) 0.876(3) 0.035 Uiso 1 1 d D . .
O28S O 0.4804(3) 0.1069(2) 0.7160(2) 0.0314(10) Uani 1 1 d D . .
H28' H 0.521(3) 0.089(4) 0.706(3) 0.047 Uiso 1 1 d D . .
H28" H 0.503(4) 0.119(4) 0.7676(7) 0.047 Uiso 1 1 d D . .
O29S O 0.9011(3) 0.5471(3) 0.6851(3) 0.0452(12) Uani 1 1 d D . .
H29' H 0.951(3) 0.589(3) 0.703(4) 0.068 Uiso 1 1 d D . .
H29" H 0.915(5) 0.523(3) 0.722(3) 0.068 Uiso 1 1 d D . .
O30S O 0.9583(3) 0.5220(3) 0.8432(3) 0.0413(11) Uani 1 1 d D . .
H30' H 0.920(3) 0.513(4) 0.867(3) 0.062 Uiso 1 1 d D . .
H30" H 1.008(3) 0.514(4) 0.877(3) 0.062 Uiso 1 1 d D . .
O31S O 0.3101(3) 0.0328(2) 0.4131(2) 0.0338(10) Uani 1 1 d D . .
H31' H 0.328(4) 0.013(3) 0.453(2) 0.051 Uiso 1 1 d D . .
H31" H 0.2493(11) 0.007(3) 0.389(3) 0.051 Uiso 1 1 d D . .
O32S O 0.5390(3) 0.9925(3) 0.6305(2) 0.0392(11) Uani 1 1 d D . .
H32' H 0.553(4) 1.0414(13) 0.654(4) 0.059 Uiso 1 1 d D . .
H32" H 0.591(3) 0.992(3) 0.625(4) 0.059 Uiso 1 1 d D . .
O33S O 0.8884(3) 0.0331(2) 0.6856(2) 0.0380(11) Uani 1 1 d D . .
H33' H 0.907(5) 0.0834(8) 0.692(4) 0.057 Uiso 1 1 d D . .
H33" H 0.904(5) 0.016(3) 0.648(3) 0.057 Uiso 1 1 d D . .
O34S O 0.3880(3) 0.6175(2) 0.7793(2) 0.0359(11) Uani 1 1 d D . .
H34' H 0.401(5) 0.624(3) 0.738(2) 0.054 Uiso 1 1 d D . .
H34" H 0.354(5) 0.5673(9) 0.762(3) 0.054 Uiso 1 1 d D . .
O35S O 0.4745(3) 0.1450(2) 0.0482(2) 0.0307(10) Uani 1 1 d D . .
H35' H 0.425(3) 0.117(3) 0.0042(18) 0.046 Uiso 1 1 d D . .
H35" H 0.474(4) 0.114(3) 0.080(2) 0.046 Uiso 1 1 d D . .
O36S O 0.0179(3) 0.9680(3) 0.6458(3) 0.0497(14) Uani 1 1 d D . .
H36' H 0.0756(19) 0.990(4) 0.683(3) 0.075 Uiso 1 1 d D . .
H36" H 0.027(4) 0.943(4) 0.608(3) 0.075 Uiso 1 1 d D . .
O37S O 0.9463(7) 1.3002(6) 1.0358(5) 0.030(3) Uani 0.415(10) 1 d PD . .
H37' H 0.975(10) 1.350(2) 1.044(7) 0.045 Uiso 0.415(10) 1 d PD . .
H37" H 0.936(10) 1.304(7) 1.080(5) 0.045 Uiso 0.415(10) 1 d PD . .
O38S O 0.5561(3) 0.6945(3) 0.9169(3) 0.0429(12) Uani 1 1 d D . .
H38' H 0.4978(17) 0.666(3) 0.885(4) 0.064 Uiso 1 1 d D . .
H38" H 0.552(4) 0.7406(17) 0.931(4) 0.064 Uiso 1 1 d D . .
O39S O 0.8778(4) 0.8197(3) 0.4757(2) 0.0496(13) Uani 1 1 d D . .
H39' H 0.827(3) 0.830(4) 0.474(4) 0.074 Uiso 1 1 d D . .
H39" H 0.852(4) 0.777(3) 0.436(3) 0.074 Uiso 1 1 d D . .
O40S O 1.0014(4) 0.8004(3) 0.6136(3) 0.0664(17) Uani 1 1 d D . .
H40' H 1.019(6) 0.8499(16) 0.636(4) 0.100 Uiso 1 1 d D . .
H40" H 0.955(4) 0.794(4) 0.568(3) 0.100 Uiso 1 1 d D . .
O41S O 0.2593(4) 0.1096(3) 0.5440(3) 0.0549(14) Uani 1 1 d D . .
H41' H 0.275(6) 0.092(4) 0.506(3) 0.082 Uiso 1 1 d D . .
H41" H 0.283(6) 0.165(2) 0.550(4) 0.082 Uiso 1 1 d D . .
O42S O -0.0070(6) 0.6956(5) 0.7121(5) 0.030(3) Uani 0.536(13) 1 d PD A 1
H42' H 0.009(7) 0.727(7) 0.685(7) 0.044 Uiso 0.536(13) 1 d PD A 1
H42" H 0.046(4) 0.688(6) 0.739(6) 0.044 Uiso 0.536(13) 1 d PD A 1
O42A O 0.0355(6) 0.6900(5) 0.6701(5) 0.024(3) Uani 0.464(13) 1 d PD A 2
H42A H -0.004(7) 0.661(7) 0.685(9) 0.036 Uiso 0.464(13) 1 d PD A 2
H42B H 0.010(8) 0.725(5) 0.655(8) 0.036 Uiso 0.464(13) 1 d PD A 2
O43S O 0.0031(8) 0.9663(5) 0.4899(5) 0.037(3) Uani 0.453(10) 1 d PD . .
H43' H -0.050(4) 0.981(5) 0.487(18) 0.056 Uiso 0.453(10) 1 d PD . .
H43" H 0.053(5) 1.016(4) 0.517(16) 0.056 Uiso 0.453(10) 1 d PD . .
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'
P P 0.1023 0.0942 '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'
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
C101 Co1 C102 118.2(2) . .
C101 Co1 C100 120.0(2) . .
C102 Co1 C100 121.8(2) . .
C101 Co1 P2 91.35(14) . .
C102 Co1 P2 89.58(13) . .
C100 Co1 P2 88.48(14) . .
C101 Co1 P1 91.61(14) . .
C102 Co1 P1 89.84(13) . .
C100 Co1 P1 89.24(14) . .
P2 Co1 P1 176.90(6) . .
O100 C100 Co1 179.2(5) . .
O101 C101 Co1 178.9(4) . .
O102 C102 Co1 177.8(5) . .
C7 P1 C19 107.97(15) . .
C7 P1 C13 105.09(14) . .
C19 P1 C13 108.12(14) . .
C7 P1 Co1 111.50(10) . .
C19 P1 Co1 109.40(10) . .
C13 P1 Co1 114.48(11) . .
C31 P2 C1 105.94(19) . .
C31 P2 C25 106.41(17) . .
C1 P2 C25 106.22(15) . .
C31 P2 Co1 112.28(14) . .
C1 P2 Co1 113.44(11) . .
C25 P2 Co1 112.02(11) . .
O2 P3 O1 112.59(18) . .
O2 P3 O3 111.58(18) . .
O1 P3 O3 112.20(17) . .
O2 P3 C16 106.85(16) . .
O1 P3 C16 106.51(17) . .
O3 P3 C16 106.64(16) . .
P3 O2 Co4 137.0(2) . .
P3 O3 Co2 132.43(16) . .
O4 P4 O6 112.35(19) . .
O4 P4 O5 113.50(18) . .
O6 P4 O5 110.64(18) . .
O4 P4 C22 107.38(16) . .
O6 P4 C22 107.04(16) . .
O5 P4 C22 105.43(17) . .
P4 O5 Co6 130.64(17) . 1_545
O8 P5 O9 112.14(19) . .
O8 P5 O7 113.01(18) . .
O9 P5 O7 111.68(18) . .
O8 P5 C10 108.08(17) . .
O9 P5 C10 105.86(17) . .
O7 P5 C10 105.53(18) . .
P5 O8 Co4 132.4(2) . 1_455
P5 O9 Co5 131.9(2) . .
O12 P6 O11 115.6(2) . .
O12 P6 O10 112.38(19) . .
O11 P6 O10 109.70(19) . .
O12 P6 C4 107.43(18) . .
O11 P6 C4 106.47(18) . .
O10 P6 C4 104.44(18) . .
P6 O11 H11 125(4) . .
C2 C1 C6 120.0 . .
C2 C1 P2 120.90(16) . .
C6 C1 P2 119.07(16) . .
C3 C2 C1 120.0 . .
C3 C2 H2A 120.0 . .
C1 C2 H2A 120.0 . .
C2 C3 C4 120.0 . .
C2 C3 H3A 120.0 . .
C4 C3 H3A 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 P6 118.62(17) . .
C5 C4 P6 121.13(16) . .
C6 C5 C4 120.0 . .
C6 C5 H5A 120.0 . .
C4 C5 H5A 120.0 . .
C5 C6 C1 120.0 . .
C5 C6 H6A 120.0 . .
C1 C6 H6A 120.0 . .
C8 C7 C12 120.0 . .
C8 C7 P1 123.66(16) . .
C12 C7 P1 116.34(16) . .
C7 C8 C9 120.0 . .
C7 C8 H8A 120.0 . .
C9 C8 H8A 120.0 . .
C10 C9 C8 120.0 . .
C10 C9 H9A 120.0 . .
C8 C9 H9A 120.0 . .
C11 C10 C9 120.0 . .
C11 C10 P5 117.14(17) . .
C9 C10 P5 122.55(17) . .
C10 C11 C12 120.0 . .
C10 C11 H11A 120.0 . .
C12 C11 H11A 120.0 . .
C11 C12 C7 120.0 . .
C11 C12 H12A 120.0 . .
C7 C12 H12A 120.0 . .
C14 C13 C18 120.0 . .
C14 C13 P1 119.52(16) . .
C18 C13 P1 120.41(16) . .
C13 C14 C15 120.0 . .
C13 C14 H14A 120.0 . .
C15 C14 H14A 120.0 . .
C16 C15 C14 120.0 . .
C16 C15 H15A 120.0 . .
C14 C15 H15A 120.0 . .
C17 C16 C15 120.0 . .
C17 C16 P3 118.39(16) . .
C15 C16 P3 121.54(17) . .
C16 C17 C18 120.0 . .
C16 C17 H17A 120.0 . .
C18 C17 H17A 120.0 . .
C17 C18 C13 120.0 . .
C17 C18 H18A 120.0 . .
C13 C18 H18A 120.0 . .
C20 C19 C24 120.0 . .
C20 C19 P1 120.78(17) . .
C24 C19 P1 118.34(16) . .
C21 C20 C19 120.0 . .
C21 C20 H20A 120.0 . .
C19 C20 H20A 120.0 . .
C22 C21 C20 120.0 . .
C22 C21 H21A 120.0 . .
C20 C21 H21A 120.0 . .
C21 C22 C23 120.0 . .
C21 C22 P4 118.71(16) . .
C23 C22 P4 121.28(16) . .
C24 C23 C22 120.0 . .
C24 C23 H23A 120.0 . .
C22 C23 H23A 120.0 . .
C23 C24 C19 120.0 . .
C23 C24 H24A 120.0 . .
C19 C24 H24A 120.0 . .
C26 C25 C30 120.0 . .
C26 C25 P2 122.73(16) . .
C30 C25 P2 117.15(17) . .
C25 C26 C27 120.0 . .
C25 C26 H26A 120.0 . .
C27 C26 H26A 120.0 . .
C28 C27 C26 120.0 . .
C28 C27 H27A 120.0 . .
C26 C27 H27A 120.0 . .
C29 C28 C27 120.0 . .
C29 C28 P7 119.23(17) . .
C27 C28 P7 120.74(17) . .
C28 C29 C30 120.0 . .
C28 C29 H29A 120.0 . .
C30 C29 H29A 120.0 . .
C29 C30 C25 120.0 . .
C29 C30 H30A 120.0 . .
C25 C30 H30A 120.0 . .
C96 C31 C98 119.5(4) . .
C96 C31 P2 122.1(4) . .
C98 C31 P2 118.5(3) . .
O15 P7 O13 116.9(2) . .
O15 P7 O14 109.0(2) . .
O13 P7 O14 107.2(2) . .
O15 P7 C28 107.90(19) . .
O13 P7 C28 108.71(17) . .
O14 P7 C28 106.63(17) . .
P7 O15 Co6 176.0(3) . .
O40 Co2 O38 93.61(13) . .
O40 Co2 O37 91.49(14) . 1_554
O38 Co2 O37 90.96(13) . 1_554
O40 Co2 O3 177.43(12) . .
O38 Co2 O3 88.87(12) . .
O37 Co2 O3 89.13(13) 1_554 .
O40 Co2 O36 85.42(13) . .
O38 Co2 O36 176.78(14) . .
O37 Co2 O36 92.14(13) 1_554 .
O3 Co2 O36 92.06(13) . .
O40 Co2 O39 91.03(15) . .
O38 Co2 O39 87.67(13) . .
O37 Co2 O39 177.20(12) 1_554 .
O3 Co2 O39 88.41(14) . .
O36 Co2 O39 89.28(13) . .
O37 P8 O51 113.49(17) . .
O37 P8 O50 111.34(18) . .
O51 P8 O50 110.69(18) . .
O37 P8 C94 108.2(2) . .
O51 P8 C94 107.14(19) . .
O50 P8 C94 105.5(2) . .
Co2 O36 H36A 118(3) . .
Co2 O36 H36B 113(3) . .
H36A O36 H36B 104(2) . .
P8 O37 Co2 135.95(17) . 1_556
Co2 O38 H38A 113(3) . .
Co2 O38 H38B 103(3) . .
H38A O38 H38B 104(2) . .
Co2 O39 H39A 143(4) . .
Co2 O40 H40 117(3) . .
Co2 O40 H40A 123(3) . .
H40 O40 H40A 104(2) . .
C99 C94 C95 119.9(4) . .
C99 C94 P8 120.0(4) . .
C95 C94 P8 120.0(3) . .
C94 C99 C98 119.7(5) . .
C94 C99 H99A 120.2 . .
C98 C99 H99A 120.2 . .
C96 C95 C94 120.3(4) . .
C96 C95 H95A 119.9 . .
C94 C95 H95A 119.9 . .
C31 C96 C95 120.4(4) . .
C31 C96 H96A 119.8 . .
C95 C96 H96A 119.8 . .
C99 C98 C31 120.2(4) . .
C99 C98 H98A 119.9 . .
C31 C98 H98A 119.9 . .
O3S Co3 O16S 94.35(15) . .
O3S Co3 O14S 99.28(16) . .
O16S Co3 O14S 90.39(14) . .
O3S Co3 O1S 88.60(15) . .
O16S Co3 O1S 177.03(15) . .
O14S Co3 O1S 89.47(14) . .
O3S Co3 O2S 170.28(17) . .
O16S Co3 O2S 91.57(14) . .
O14S Co3 O2S 88.36(15) . .
O1S Co3 O2S 85.46(14) . .
O3S Co3 O15S 85.01(17) . .
O16S Co3 O15S 87.28(15) . .
O14S Co3 O15S 175.27(14) . .
O1S Co3 O15S 92.65(15) . .
O2S Co3 O15S 87.59(16) . .
O2 Co4 O8 176.05(12) . 1_655
O2 Co4 O4S 91.12(13) . .
O8 Co4 O4S 87.26(13) 1_655 .
O2 Co4 O7S 91.09(13) . .
O8 Co4 O7S 90.39(13) 1_655 .
O4S Co4 O7S 176.76(15) . .
O2 Co4 O6S 89.22(13) . .
O8 Co4 O6S 87.10(14) 1_655 .
O4S Co4 O6S 86.77(13) . .
O7S Co4 O6S 90.89(13) . .
O2 Co4 O5S 91.75(13) . .
O8 Co4 O5S 91.99(13) 1_655 .
O4S Co4 O5S 95.58(13) . .
O7S Co4 O5S 86.72(13) . .
O6S Co4 O5S 177.44(12) . .
O8S Co5 O9 174.21(14) . .
O8S Co5 O17S 92.76(14) . .
O9 Co5 O17S 87.66(13) . .
O8S Co5 O18S 94.68(15) . .
O9 Co5 O18S 91.09(14) . .
O17S Co5 O18S 90.64(16) . .
O8S Co5 O19S 88.55(14) . .
O9 Co5 O19S 85.67(13) . .
O17S Co5 O19S 90.78(16) . .
O18S Co5 O19S 176.41(14) . .
O8S Co5 O9S 86.84(14) . .
O9 Co5 O9S 92.93(13) . .
O17S Co5 O9S 178.06(14) . .
O18S Co5 O9S 87.50(15) . .
O19S Co5 O9S 91.11(16) . .
O15 Co6 O10S 94.16(15) . .
O15 Co6 O12S 88.70(15) . .
O10S Co6 O12S 174.96(15) . .
O15 Co6 O5 89.77(14) . 1_565
O10S Co6 O5 93.06(14) . 1_565
O12S Co6 O5 91.09(14) . 1_565
O15 Co6 O13S 172.06(13) . .
O10S Co6 O13S 93.53(14) . .
O12S Co6 O13S 83.76(14) . .
O5 Co6 O13S 87.88(14) 1_565 .
O15 Co6 O11S 94.72(14) . .
O10S Co6 O11S 81.68(14) . .
O12S Co6 O11S 93.96(14) . .
O5 Co6 O11S 173.31(12) 1_565 .
O13S Co6 O11S 88.32(14) . .
Co3 O1S H1' 120(3) . .
Co3 O1S H1" 132(3) . .
H1' O1S H1" 104(2) . .
Co3 O2S H2' 109(3) . .
Co3 O2S H2" 118(5) . .
H2' O2S H2" 121(5) . .
Co3 O3S H3' 133(4) . .
Co3 O3S H3" 116(4) . .
H3' O3S H3" 103(4) . .
Co4 O4S H4' 117(3) . .
Co4 O4S H4" 121(3) . .
H4' O4S H4" 104(2) . .
Co4 O5S H5' 133(3) . .
Co4 O5S H5" 97(3) . .
H5' O5S H5" 102(2) . .
Co4 O6S H6' 110(4) . .
Co4 O6S H6" 108(4) . .
H6' O6S H6" 104(2) . .
Co4 O7S H7' 122(4) . .
Co4 O7S H7" 109(3) . .
H7' O7S H7" 107(2) . .
Co5 O8S H8' 113(3) . .
Co5 O8S H8" 133(3) . .
H8' O8S H8" 105(2) . .
Co5 O9S H9' 101(4) . .
Co5 O9S H9" 118(4) . .
H9' O9S H9" 105(2) . .
Co6 O10S H10' 117(4) . .
Co6 O10S H10" 110(4) . .
H10' O10S H10" 103(2) . .
Co6 O11S H11' 134(3) . .
Co6 O11S H11" 100(3) . .
H11' O11S H11" 105(2) . .
Co6 O12S H12' 112(4) . .
Co6 O12S H12" 113(4) . .
H12' O12S H12" 105(2) . .
Co6 O13S H13' 125(3) . .
Co6 O13S H13" 123(3) . .
H13' O13S H13" 105(2) . .
Co3 O14S H14' 118(3) . .
Co3 O14S H14" 114(4) . .
H14' O14S H14" 105(2) . .
Co3 O15S H15' 117(4) . .
Co3 O15S H15" 120(4) . .
H15' O15S H15" 103(2) . .
Co3 O16S H16' 128(3) . .
Co3 O16S H16" 129(3) . .
H16' O16S H16" 103(2) . .
Co5 O17S H17' 114(3) . .
Co5 O17S H17" 126(4) . .
H17' O17S H17" 103(2) . .
Co5 O18S H18' 122(4) . .
Co5 O18S H18" 115(4) . .
H18' O18S H18" 100(2) . .
Co5 O19S H19' 125(3) . .
Co5 O19S H19" 130(3) . .
H19' O19S H19" 103(2) . .
H20' O20S H20" 102(2) . .
H21' O21S H21" 102(2) . .
H22' O22S H22" 106(4) . .
H23' O23S H23" 101(2) . .
H24' O24S H24" 105(3) . .
H25' O25S H25" 103(2) . .
H26' O26S H26" 104(2) . .
H27' O27S H27" 103(2) . .
H28' O28S H28" 103(2) . .
H29' O29S H29" 103(2) . .
H30' O30S H30" 100(2) . .
H31' O31S H31" 102(2) . .
H32' O32S H32" 102(2) . .
H33' O33S H33" 103(2) . .
H34' O34S H34" 99(2) . .
H35' O35S H35" 103(2) . .
H36' O36S H36" 102(2) . .
H37' O37S H37" 98(3) . .
H38' O38S H38" 104(3) . .
H39' O39S H39" 100(2) . .
H40' O40S H40" 103(3) . .
H41' O41S H41" 100(3) . .
H42' O42S H42" 103(3) . .
H42' O42S H42A 90(10) . .
H42" O42S H42A 73(10) . .
H42' O42S H42B 16(10) . .
H42" O42S H42B 103(9) . .
H42A O42S H42B 75(6) . .
H42' O42A H42" 76(5) . .
H42' O42A H42A 80(9) . .
H42" O42A H42A 52(10) . .
H42' O42A H42B 36(10) . .
H42" O42A H42B 112(10) . .
H42A O42A H42B 103(3) . .
O43S O43S H43' 49(6) 2_576 .
O43S O43S H43" 51(6) 2_576 .
H43' O43S H43" 100(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 C101 1.796(5) .
Co1 C102 1.798(5) .
Co1 C100 1.799(6) .
Co1 P2 2.2231(14) .
Co1 P1 2.2289(14) .
C100 O100 1.137(6) .
C101 O101 1.141(6) .
C102 O102 1.131(6) .
P1 C7 1.811(3) .
P1 C19 1.821(2) .
P1 C13 1.826(2) .
P2 C31 1.809(5) .
P2 C1 1.816(3) .
P2 C25 1.827(2) .
P3 O2 1.517(4) .
P3 O1 1.520(3) .
P3 O3 1.535(3) .
P3 C16 1.834(2) .
O2 Co4 2.070(4) .
O3 Co2 2.109(3) .
P4 O4 1.516(3) .
P4 O6 1.527(3) .
P4 O5 1.537(4) .
P4 C22 1.829(2) .
O5 Co6 2.118(3) 1_545
P5 O8 1.518(3) .
P5 O9 1.526(3) .
P5 O7 1.532(3) .
P5 C10 1.819(3) .
O8 Co4 2.075(4) 1_455
O9 Co5 2.050(3) .
P6 O12 1.505(3) .
P6 O11 1.520(4) .
P6 O10 1.538(3) .
P6 C4 1.829(3) .
O11 H11 0.852(11) .
C1 C2 1.3900 .
C1 C6 1.3900 .
C2 C3 1.3900 .
C2 H2A 0.9500 .
C3 C4 1.3900 .
C3 H3A 0.9500 .
C4 C5 1.3900 .
C5 C6 1.3900 .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 C8 1.3900 .
C7 C12 1.3900 .
C8 C9 1.3900 .
C8 H8A 0.9500 .
C9 C10 1.3900 .
C9 H9A 0.9500 .
C10 C11 1.3900 .
C11 C12 1.3900 .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 C14 1.3900 .
C13 C18 1.3900 .
C14 C15 1.3900 .
C14 H14A 0.9500 .
C15 C16 1.3900 .
C15 H15A 0.9500 .
C16 C17 1.3900 .
C17 C18 1.3900 .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 C20 1.3900 .
C19 C24 1.3900 .
C20 C21 1.3900 .
C20 H20A 0.9500 .
C21 C22 1.3900 .
C21 H21A 0.9500 .
C22 C23 1.3900 .
C23 C24 1.3900 .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
C25 C26 1.3900 .
C25 C30 1.3900 .
C26 C27 1.3900 .
C26 H26A 0.9500 .
C27 C28 1.3900 .
C27 H27A 0.9500 .
C28 C29 1.3900 .
C28 P7 1.806(2) .
C29 C30 1.3900 .
C29 H29A 0.9500 .
C30 H30A 0.9500 .
C31 C96 1.380(6) .
C31 C98 1.408(7) .
P7 O15 1.479(4) .
P7 O13 1.514(4) .
P7 O14 1.585(3) .
O15 Co6 2.010(3) .
Co2 O40 2.075(3) .
Co2 O38 2.084(3) .
Co2 O37 2.102(3) 1_554
Co2 O36 2.117(3) .
Co2 O39 2.129(4) .
P8 O37 1.524(4) .
P8 O51 1.524(3) .
P8 O50 1.538(3) .
P8 C94 1.806(5) .
O36 H36A 0.853(10) .
O36 H36B 0.847(10) .
O37 Co2 2.102(3) 1_556
O38 H38A 0.849(10) .
O38 H38B 0.849(10) .
O39 H39A 0.842(11) .
O40 H40 0.847(10) .
O40 H40A 0.848(10) .
C94 C99 1.392(6) .
C94 C95 1.392(7) .
C99 C98 1.392(6) .
C99 H99A 0.9500 .
C95 C96 1.390(6) .
C95 H95A 0.9500 .
C96 H96A 0.9500 .
C98 H98A 0.9500 .
Co3 O3S 2.054(4) .
Co3 O16S 2.059(3) .
Co3 O14S 2.064(4) .
Co3 O1S 2.086(3) .
Co3 O2S 2.096(4) .
Co3 O15S 2.117(4) .
Co4 O8 2.075(4) 1_655
Co4 O4S 2.084(3) .
Co4 O7S 2.099(3) .
Co4 O6S 2.140(4) .
Co4 O5S 2.160(3) .
Co5 O8S 2.049(3) .
Co5 O17S 2.086(4) .
Co5 O18S 2.107(4) .
Co5 O19S 2.127(4) .
Co5 O9S 2.166(4) .
Co6 O10S 2.084(3) .
Co6 O12S 2.111(4) .
Co6 O5 2.118(3) 1_565
Co6 O13S 2.123(3) .
Co6 O11S 2.130(3) .
O1S H1' 0.848(10) .
O1S H1" 0.849(10) .
O2S H2' 0.845(10) .
O2S H2" 0.68(4) .
O3S H3' 0.850(8) .
O3S H3" 0.84(5) .
O4S H4' 0.848(10) .
O4S H4" 0.846(10) .
O5S H5' 0.850(10) .
O5S H5" 0.849(10) .
O6S H6' 0.851(10) .
O6S H6" 0.846(10) .
O7S H7' 0.839(10) .
O7S H7" 0.841(10) .
O8S H8' 0.848(10) .
O8S H8" 0.849(10) .
O9S H9' 0.850(10) .
O9S H9" 0.849(11) .
O10S H10' 0.847(10) .
O10S H10" 0.847(10) .
O11S H11' 0.848(11) .
O11S H11" 0.847(10) .
O12S H12' 0.847(11) .
O12S H12" 0.845(10) .
O13S H13' 0.841(10) .
O13S H13" 0.841(11) .
O14S H14' 0.846(10) .
O14S H14" 0.845(10) .
O15S H15' 0.849(10) .
O15S H15" 0.848(10) .
O16S H16' 0.846(10) .
O16S H16" 0.846(10) .
O17S H17' 0.855(10) .
O17S H17" 0.851(10) .
O18S H18' 0.855(10) .
O18S H18" 0.854(11) .
O19S H19' 0.848(10) .
O19S H19" 0.850(10) .
O20S H20' 0.854(10) .
O20S H20" 0.848(10) .
O21S H21' 0.855(12) .
O21S H21" 0.851(11) .
O22S H22' 0.849(8) .
O22S H22" 0.81(4) .
O23S H23' 0.849(10) .
O23S H23" 0.852(10) .
O24S H24' 0.842(11) .
O24S H24" 0.847(11) .
O25S H25' 0.846(11) .
O25S H25" 0.849(10) .
O26S H26' 0.845(10) .
O26S H26" 0.844(10) .
O27S H27' 0.852(11) .
O27S H27" 0.855(10) .
O28S H28' 0.849(10) .
O28S H28" 0.848(10) .
O29S H29' 0.848(11) .
O29S H29" 0.850(11) .
O30S H30' 0.859(11) .
O30S H30" 0.858(11) .
O31S H31' 0.852(11) .
O31S H31" 0.855(10) .
O32S H32' 0.850(10) .
O32S H32" 0.851(11) .
O33S H33' 0.849(11) .
O33S H33" 0.851(11) .
O34S H34' 0.863(13) .
O34S H34" 0.859(12) .
O35S H35' 0.849(10) .
O35S H35" 0.850(10) .
O36S H36' 0.854(11) .
O36S H36" 0.850(11) .
O37S H37' 0.861(12) .
O37S H37" 0.876(16) .
O38S H38' 0.848(11) .
O38S H38" 0.854(11) .
O39S H39' 0.855(11) .
O39S H39" 0.855(10) .
O40S H40' 0.849(11) .
O40S H40" 0.848(11) .
O41S H41' 0.859(12) .
O41S H41" 0.94(3) .
O42S H42' 0.850(11) .
O42S H42" 0.850(11) .
O42S H42A 0.76(14) .
O42S H42B 1.32(10) .
O42A H42' 0.93(13) .
O42A H42" 1.21(10) .
O42A H42A 0.852(11) .
O42A H42B 0.850(11) .
O43S O43S 1.252(16) 2_576
O43S H43' 0.93(5) .
O43S H43" 0.95(4) .
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
O11 H11 O27S 0.852(11) 2.07(4) 2.733(6) 134(5) .
O36 H36B O1 0.847(10) 1.86(2) 2.649(5) 154(4) .
O36 H36A O6 0.853(10) 1.802(12) 2.652(5) 174(5) 2_666
O38 H38B O51 0.849(10) 2.017(16) 2.839(5) 163(4) 1_554
O38 H38A O10 0.849(10) 1.821(13) 2.657(5) 168(4) 2_776
O39 H39A O4 0.842(11) 1.940(15) 2.771(5) 169(5) 2_666
O40 H40 O22S 0.847(10) 1.927(15) 2.765(5) 170(4) 2_666
O40 H40A O12 0.848(10) 1.863(17) 2.692(5) 165(4) 2_776
O1S H1' O5 0.848(10) 1.938(13) 2.783(5) 174(5) 1_554
O1S H1" O14 0.849(10) 2.008(16) 2.844(5) 168(5) 1_544
O2S H2' O21S 0.845(10) 1.98(3) 2.775(5) 155(5) 1_554
O2S H2" O50 0.68(4) 1.93(4) 2.609(4) 174(6) 1_554
O3S H3" O22S 0.84(5) 1.94(4) 2.751(5) 162(6) 1_554
O3S H3' O34S 0.850(8) 2.081(19) 2.901(6) 162(5) 2_666
O4S H4" O15S 0.846(10) 2.29(3) 3.030(5) 146(5) .
O4S H4" O16S 0.846(10) 2.46(4) 3.086(5) 131(4) .
O4S H4' O50 0.848(10) 1.862(15) 2.699(4) 169(4) 1_554
O5S H5" O3 0.849(10) 1.93(2) 2.745(5) 159(5) .
O5S H5' O51 0.850(10) 1.883(15) 2.721(5) 168(5) 1_554
O6S H6" O26S 0.846(10) 1.970(19) 2.763(6) 156(4) .
O6S H6' O29S 0.851(10) 1.955(13) 2.804(6) 175(4) 2_766
O7S H7' O40S 0.839(10) 2.23(2) 3.032(7) 160(4) .
O7S H7" O9 0.841(10) 1.89(2) 2.692(5) 159(5) 1_655
O8S H8' O10 0.848(10) 1.789(13) 2.636(5) 175(6) 1_455
O8S H8" O28S 0.849(10) 1.91(3) 2.663(5) 147(5) 1_565
O9S H9' O7 0.850(10) 1.755(14) 2.593(4) 168(5) .
O9S H9" O32S 0.849(11) 1.93(2) 2.747(6) 161(5) .
O10S H10" O4 0.847(10) 1.92(3) 2.652(5) 144(4) 1_565
O10S H10' O7 0.847(10) 1.91(2) 2.685(5) 151(4) 2_676
O11S H11" O7 0.847(10) 1.857(12) 2.702(4) 175(5) 2_676
O11S H11' O51 0.848(11) 2.005(13) 2.849(5) 173(5) 2_777
O12S H12" O37S 0.845(10) 2.02(2) 2.845(10) 166(5) .
O12S H12' O50 0.847(11) 1.876(15) 2.706(5) 166(5) 2_777
O13S H13" O30S 0.841(11) 2.219(16) 3.044(6) 167(5) 1_565
O13S H13' O8 0.841(10) 1.913(14) 2.745(5) 170(5) 2_676
O14S H14" O23S 0.845(10) 1.906(15) 2.744(5) 171(5) .
O14S H14' O6 0.846(10) 1.821(12) 2.661(4) 172(4) 1_554
O15S H15" O24S 0.848(10) 1.838(16) 2.676(6) 169(5) 2_666
O15S H15' O30S 0.849(10) 2.23(4) 2.881(7) 133(5) 2_766
O16S H16' O1 0.846(10) 1.893(17) 2.720(5) 165(4) .
O16S H16" O37 0.846(10) 1.846(13) 2.688(4) 174(6) 1_554
O17S H17' O11 0.855(10) 1.848(12) 2.699(4) 173(5) 1_455
O17S H17" O40S 0.851(10) 2.034(16) 2.872(7) 168(5) 1_455
O18S H18" O32S 0.854(11) 2.05(2) 2.878(6) 162(5) .
O18S H18' O27S 0.855(10) 1.860(13) 2.712(5) 174(6) 1_455
O19S H19' O43S 0.848(10) 1.89(2) 2.691(11) 157(5) .
O19S H19" O5S 0.850(10) 2.108(13) 2.950(4) 171(5) 1_455
O20S H20' O35S 0.854(10) 1.955(14) 2.803(6) 172(5) .
O20S H20" O11 0.848(10) 1.840(13) 2.682(5) 172(5) 2_766
O21S H21" O5 0.851(11) 1.932(18) 2.766(5) 166(5) .
O21S H21' O2S 0.855(12) 2.34(6) 2.775(5) 112(5) 1_556
O22S H22" O6 0.81(4) 1.99(4) 2.760(5) 160(5) .
O22S H22' O13 0.849(8) 2.05(2) 2.864(5) 160(5) 1_545
O23S H23' O36 0.849(10) 1.978(18) 2.807(5) 165(5) .
O23S H23" O23S 0.852(10) 2.121(17) 2.966(8) 171(7) 2_665
O24S H24' O42A 0.842(11) 1.79(2) 2.577(9) 156(5) .
O24S H24' O42S 0.842(11) 2.21(3) 2.987(9) 154(6) .
O24S H24" O20S 0.847(11) 1.99(3) 2.778(5) 154(6) 2_666
O25S H25" O24S 0.849(10) 1.93(2) 2.739(7) 159(5) .
O26S H26' O2 0.845(10) 1.99(4) 2.676(5) 138(5) .
O26S H26" O25S 0.844(10) 1.909(12) 2.751(5) 176(6) 2_666
O27S H27" O11 0.855(10) 2.12(5) 2.733(6) 128(5) .
O27S H27' O13 0.852(11) 1.98(2) 2.785(5) 158(5) 1_655
O28S H28' O32S 0.849(10) 2.21(3) 2.937(6) 144(5) 1_545
O28S H28" O13 0.848(10) 1.93(2) 2.725(5) 157(5) 1_545
O29S H29" O30S 0.850(11) 2.07(4) 2.835(6) 150(6) .
O29S H29' O42S 0.848(11) 1.81(4) 2.553(9) 145(7) 1_655
O29S H29' O42A 0.848(11) 2.25(3) 2.988(10) 146(5) 1_655
O30S H30' O21S 0.859(11) 1.847(19) 2.682(6) 164(6) .
O30S H30" O2S 0.858(11) 1.970(17) 2.816(6) 169(6) 2_766
O31S H31' O9S 0.852(11) 1.988(17) 2.826(5) 167(5) 1_545
O31S H31" O33S 0.855(10) 1.954(17) 2.785(6) 164(5) 2_656
O32S H32' O28S 0.850(10) 2.29(4) 2.937(6) 133(5) 1_565
O32S H32" O31S 0.851(11) 2.057(18) 2.887(7) 165(6) 2_666
O33S H33' O51 0.849(11) 2.16(3) 2.931(5) 151(6) 2_767
O33S H33" O36S 0.851(11) 2.19(5) 2.849(7) 134(6) 1_645
O34S H34" O1 0.859(12) 1.908(12) 2.761(5) 172(7) 2_666
O34S H34' O25S 0.863(13) 2.51(7) 2.768(6) 98(5) .
O35S H35" O27S 0.850(10) 2.17(3) 2.973(6) 157(6) 2_766
O35S H35' O12 0.849(10) 1.92(2) 2.737(5) 161(6) 1_444
O36S H36' O10 0.854(11) 1.919(16) 2.767(5) 172(6) 1_455
O36S H36" O40S 0.850(11) 2.49(8) 2.899(8) 110(7) 1_455
O37S H37' O30S 0.861(12) 2.54(8) 3.222(10) 137(9) 2_777
O38S H38' O34S 0.848(11) 1.95(3) 2.734(6) 154(7) .
O38S H38" O35S 0.854(11) 2.203(15) 3.051(6) 172(6) 2_666
O39S H39" O3 0.855(10) 1.991(19) 2.832(5) 167(7) .
O39S H39' O41S 0.855(11) 1.91(4) 2.711(8) 155(8) 2_666
O40S H40" O39S 0.848(11) 1.88(3) 2.693(7) 160(7) .
O40S H40' O36S 0.849(11) 2.10(3) 2.899(8) 157(7) 1_655
O41S H41' O31S 0.859(12) 2.200(17) 3.053(7) 172(6) .
O41S H41" O39S 0.94(3) 2.49(7) 2.711(8) 93(5) 2_666
O42S H42" O24S 0.850(11) 2.21(5) 2.987(9) 153(9) .
O42S H42' O40S 0.850(11) 1.97(3) 2.790(10) 161(10) 1_455
O42A H42A O29S 0.852(11) 2.20(6) 2.988(10) 155(13) 1_455
O42A H42B O40S 0.850(11) 1.65(5) 2.443(10) 154(11) 1_455
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
C101 Co1 C100 O100 -30(32) .
C102 Co1 C100 O100 149(32) .
P2 Co1 C100 O100 60(32) .
P1 Co1 C100 O100 -122(32) .
C102 Co1 C101 O101 60(25) .
C100 Co1 C101 O101 -121(25) .
P2 Co1 C101 O101 150(25) .
P1 Co1 C101 O101 -31(25) .
C101 Co1 C102 O102 162(11) .
C100 Co1 C102 O102 -17(11) .
P2 Co1 C102 O102 71(11) .
P1 Co1 C102 O102 -106(11) .
C101 Co1 P1 C7 -87.7(2) .
C102 Co1 P1 C7 154.1(2) .
C100 Co1 P1 C7 32.3(2) .
P2 Co1 P1 C7 74.9(11) .
C101 Co1 P1 C19 153.0(2) .
C102 Co1 P1 C19 34.7(2) .
C100 Co1 P1 C19 -87.1(2) .
P2 Co1 P1 C19 -44.4(11) .
C101 Co1 P1 C13 31.4(2) .
C102 Co1 P1 C13 -86.8(2) .
C100 Co1 P1 C13 151.4(2) .
P2 Co1 P1 C13 -165.9(10) .
C101 Co1 P2 C31 -156.7(2) .
C102 Co1 P2 C31 -38.5(2) .
C100 Co1 P2 C31 83.3(2) .
P1 Co1 P2 C31 40.7(11) .
C101 Co1 P2 C1 -36.6(2) .
C102 Co1 P2 C1 81.6(2) .
C100 Co1 P2 C1 -156.6(2) .
P1 Co1 P2 C1 160.7(10) .
C101 Co1 P2 C25 83.6(2) .
C102 Co1 P2 C25 -158.2(2) .
C100 Co1 P2 C25 -36.3(2) .
P1 Co1 P2 C25 -79.0(11) .
O1 P3 O2 Co4 117.4(3) .
O3 P3 O2 Co4 -9.8(3) .
C16 P3 O2 Co4 -126.0(2) .
O2 P3 O3 Co2 133.1(2) .
O1 P3 O3 Co2 5.7(3) .
C16 P3 O3 Co2 -110.6(2) .
O4 P4 O5 Co6 10.7(3) 1_545
O6 P4 O5 Co6 138.1(2) 1_545
C22 P4 O5 Co6 -106.6(2) 1_545
O9 P5 O8 Co4 21.7(3) 1_455
O7 P5 O8 Co4 -105.6(3) 1_455
C10 P5 O8 Co4 138.0(2) 1_455
O8 P5 O9 Co5 -138.8(2) .
O7 P5 O9 Co5 -10.8(3) .
C10 P5 O9 Co5 103.5(3) .
C31 P2 C1 C2 -103.8(2) .
C25 P2 C1 C2 9.1(2) .
Co1 P2 C1 C2 132.58(15) .
C31 P2 C1 C6 78.0(2) .
C25 P2 C1 C6 -169.10(16) .
Co1 P2 C1 C6 -45.61(19) .
C6 C1 C2 C3 0.0 .
P2 C1 C2 C3 -178.2(2) .
C1 C2 C3 C4 0.0 .
C2 C3 C4 C5 0.0 .
C2 C3 C4 P6 174.3(2) .
O12 P6 C4 C3 42.2(2) .
O11 P6 C4 C3 166.57(18) .
O10 P6 C4 C3 -77.4(2) .
O12 P6 C4 C5 -143.6(2) .
O11 P6 C4 C5 -19.2(2) .
O10 P6 C4 C5 96.9(2) .
C3 C4 C5 C6 0.0 .
P6 C4 C5 C6 -174.2(2) .
C4 C5 C6 C1 0.0 .
C2 C1 C6 C5 0.0 .
P2 C1 C6 C5 178.2(2) .
C19 P1 C7 C8 -11.9(2) .
C13 P1 C7 C8 103.36(18) .
Co1 P1 C7 C8 -132.07(15) .
C19 P1 C7 C12 168.11(15) .
C13 P1 C7 C12 -76.67(17) .
Co1 P1 C7 C12 47.91(17) .
C12 C7 C8 C9 0.0 .
P1 C7 C8 C9 180.0(2) .
C7 C8 C9 C10 0.0 .
C8 C9 C10 C11 0.0 .
C8 C9 C10 P5 -173.5(2) .
O8 P5 C10 C11 153.93(18) .
O9 P5 C10 C11 -85.8(2) .
O7 P5 C10 C11 32.8(2) .
O8 P5 C10 C9 -32.4(2) .
O9 P5 C10 C9 87.9(2) .
O7 P5 C10 C9 -153.61(17) .
C9 C10 C11 C12 0.0 .
P5 C10 C11 C12 173.8(2) .
C10 C11 C12 C7 0.0 .
C8 C7 C12 C11 0.0 .
P1 C7 C12 C11 -180.0(2) .
C7 P1 C13 C14 175.88(16) .
C19 P1 C13 C14 -69.01(19) .
Co1 P1 C13 C14 53.20(19) .
C7 P1 C13 C18 -0.97(19) .
C19 P1 C13 C18 114.14(17) .
Co1 P1 C13 C18 -123.65(15) .
C18 C13 C14 C15 0.0 .
P1 C13 C14 C15 -176.9(2) .
C13 C14 C15 C16 0.0 .
C14 C15 C16 C17 0.0 .
C14 C15 C16 P3 177.0(2) .
O2 P3 C16 C17 -173.49(17) .
O1 P3 C16 C17 -52.9(2) .
O3 P3 C16 C17 67.1(2) .
O2 P3 C16 C15 9.5(2) .
O1 P3 C16 C15 130.04(19) .
O3 P3 C16 C15 -109.96(19) .
C15 C16 C17 C18 0.0 .
P3 C16 C17 C18 -177.1(2) .
C16 C17 C18 C13 0.0 .
C14 C13 C18 C17 0.0 .
P1 C13 C18 C17 176.8(2) .
C7 P1 C19 C20 126.48(17) .
C13 P1 C19 C20 13.3(2) .
Co1 P1 C19 C20 -112.01(15) .
C7 P1 C19 C24 -64.26(18) .
C13 P1 C19 C24 -177.46(15) .
Co1 P1 C19 C24 57.26(17) .
C24 C19 C20 C21 0.0 .
P1 C19 C20 C21 169.1(2) .
C19 C20 C21 C22 0.0 .
C20 C21 C22 C23 0.0 .
C20 C21 C22 P4 -178.9(2) .
O4 P4 C22 C21 -62.1(2) .
O6 P4 C22 C21 177.02(17) .
O5 P4 C22 C21 59.18(19) .
O4 P4 C22 C23 118.9(2) .
O6 P4 C22 C23 -1.9(2) .
O5 P4 C22 C23 -119.74(19) .
C21 C22 C23 C24 0.0 .
P4 C22 C23 C24 178.9(2) .
C22 C23 C24 C19 0.0 .
C20 C19 C24 C23 0.0 .
P1 C19 C24 C23 -169.4(2) .
C31 P2 C25 C26 -7.8(2) .
C1 P2 C25 C26 -120.38(18) .
Co1 P2 C25 C26 115.25(16) .
C31 P2 C25 C30 168.15(19) .
C1 P2 C25 C30 55.57(18) .
Co1 P2 C25 C30 -68.79(17) .
C30 C25 C26 C27 0.0 .
P2 C25 C26 C27 175.8(2) .
C25 C26 C27 C28 0.0 .
C26 C27 C28 C29 0.0 .
C26 C27 C28 P7 -178.1(2) .
C27 C28 C29 C30 0.0 .
P7 C28 C29 C30 178.2(2) .
C28 C29 C30 C25 0.0 .
C26 C25 C30 C29 0.0 .
P2 C25 C30 C29 -176.1(2) .
C1 P2 C31 C96 6.1(4) .
C25 P2 C31 C96 -106.6(4) .
Co1 P2 C31 C96 130.5(3) .
C1 P2 C31 C98 -173.9(3) .
C25 P2 C31 C98 73.3(4) .
Co1 P2 C31 C98 -49.6(4) .
C29 C28 P7 O15 -18.3(2) .
C27 C28 P7 O15 159.8(2) .
C29 C28 P7 O13 109.4(2) .
C27 C28 P7 O13 -72.5(2) .
C29 C28 P7 O14 -135.3(2) .
C27 C28 P7 O14 42.8(2) .
O13 P7 O15 Co6 5(3) .
O14 P7 O15 Co6 -117(3) .
C28 P7 O15 Co6 128(3) .
P3 O3 Co2 O40 21(3) .
P3 O3 Co2 O38 -174.1(3) .
P3 O3 Co2 O37 -83.2(3) 1_554
P3 O3 Co2 O36 8.9(3) .
P3 O3 Co2 O39 98.2(3) .
O51 P8 O37 Co2 23.4(3) 1_556
O50 P8 O37 Co2 149.0(2) 1_556
C94 P8 O37 Co2 -95.4(3) 1_556
O37 P8 C94 C99 -9.6(4) .
O51 P8 C94 C99 -132.3(3) .
O50 P8 C94 C99 109.7(4) .
O37 P8 C94 C95 172.0(3) .
O51 P8 C94 C95 49.3(4) .
O50 P8 C94 C95 -68.7(4) .
C95 C94 C99 C98 0.7(7) .
P8 C94 C99 C98 -177.7(3) .
C99 C94 C95 C96 0.3(7) .
P8 C94 C95 C96 178.7(3) .
C98 C31 C96 C95 -1.1(6) .
P2 C31 C96 C95 178.9(3) .
C94 C95 C96 C31 -0.1(7) .
C94 C99 C98 C31 -1.9(7) .
C96 C31 C98 C99 2.1(7) .
P2 C31 C98 C99 -177.8(3) .
P3 O2 Co4 O8 -145.4(16) 1_655
P3 O2 Co4 O4S -79.7(3) .
P3 O2 Co4 O7S 102.7(3) .
P3 O2 Co4 O6S -166.5(3) .
P3 O2 Co4 O5S 15.9(3) .
P5 O9 Co5 O8S 80.9(15) .
P5 O9 Co5 O17S 175.2(3) .
P5 O9 Co5 O18S -94.2(3) .
P5 O9 Co5 O19S 84.2(3) .
P5 O9 Co5 O9S -6.7(3) .
P7 O15 Co6 O10S -44(3) .
P7 O15 Co6 O12S 140(3) .
P7 O15 Co6 O5 49(3) 1_565
P7 O15 Co6 O13S 122(3) .
P7 O15 Co6 O11S -126(3) .
