#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/00/7010081.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_7010081
loop_
_publ_author_name
'Siefert, Rolf'
'Weyhermüller, Thomas'
'Chaudhuri, Phalguni'
_publ_section_title
;
 Isolation, structural and spectroscopic investigations of complexes
 with tridentate [O,P,O] and [O,O,O] donor ligands
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4656
_journal_paper_doi               10.1039/b005693f
_journal_year                    2000
_chemical_formula_structural     '[C74 H108 Co2 O9 P2], 2 EtOH, 0.5 H2O'
_chemical_formula_sum            'C78 H121 Co2 O11.5 P2'
_chemical_formula_weight         1422.55
_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
_cell_angle_alpha                99.19(2)
_cell_angle_beta                 102.99(2)
_cell_angle_gamma                108.59(2)
_cell_formula_units_Z            2
_cell_length_a                   15.036(2)
_cell_length_b                   16.294(3)
_cell_length_c                   18.969(3)
_cell_measurement_reflns_used    5739
_cell_measurement_temperature    100(2)
_cell_volume                     4155.3(15)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Siemens SMART'
_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  0.0766
_diffrn_reflns_av_sigmaI/netI    0.1174
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33548
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_type   'not measured'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             1530
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.015
_refine_ls_goodness_of_fit_obs   1.112
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         14060
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.047
_refine_ls_restrained_S_obs      1.112
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_obs          0.0691
_refine_ls_shift/esd_max         -0.046
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1984
_refine_ls_wR_factor_obs         0.1642
_reflns_number_observed          9657
_reflns_number_total             15582
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b005693f.txt
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4155.3(12)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C78 H121 Co2 O11.50 P2'
_cod_database_code               7010081
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co1 Co 0.69209(4) 0.23019(4) 0.22919(3) 0.0180(2) Uani 1 d . .
Co2 Co 0.51619(4) 0.28735(4) 0.23232(3) 0.0166(2) Uani 1 d . .
P1 P 0.62177(8) 0.33347(8) 0.10798(6) 0.0169(3) Uani 1 d . .
P2 P 0.54418(8) 0.13499(8) 0.31208(6) 0.0152(2) Uani 1 d . .
O1 O 0.5867(2) 0.2628(2) 0.15065(14) 0.0165(6) Uani 1 d . .
O2 O 0.7952(2) 0.3195(2) 0.20366(15) 0.0215(7) Uani 1 d . .
O3 O 0.5114(2) 0.3983(2) 0.2003(2) 0.0191(7) Uani 1 d . .
O4 O 0.5520(2) 0.1717(2) 0.24323(15) 0.0170(6) Uani 1 d . .
O5 O 0.7509(2) 0.1835(2) 0.31336(15) 0.0196(7) Uani 1 d . .
O6 O 0.4859(2) 0.2883(2) 0.3285(2) 0.0188(7) Uani 1 d . .
C1 C 0.7240(3) 0.3240(3) 0.0798(2) 0.0196(10) Uani 1 d . .
C2 C 0.8028(3) 0.3202(3) 0.1349(2) 0.0178(9) Uani 1 d . .
C3 C 0.8874(3) 0.3179(3) 0.1142(2) 0.0234(10) Uani 1 d . .
C4 C 0.8876(3) 0.3210(3) 0.0411(2) 0.0237(10) Uani 1 d . .
H4 H 0.9448(3) 0.3210(3) 0.0277(2) 0.028 Uiso 1 calc R .
C5 C 0.8106(3) 0.3240(3) -0.0136(2) 0.0233(10) Uani 1 d . .
C6 C 0.7287(3) 0.3263(3) 0.0064(2) 0.0199(10) Uani 1 d . .
H6 H 0.6751(3) 0.3294(3) -0.0293(2) 0.024 Uiso 1 calc R .
C7 C 0.9766(3) 0.3155(4) 0.1711(3) 0.0316(12) Uani 1 d . .
C8 C 0.9469(4) 0.2318(4) 0.2009(3) 0.0359(13) Uani 1 d . .
H8A H 1.0044(4) 0.2312(4) 0.2371(3) 0.054 Uiso 1 calc R .
H8B H 0.9212(4) 0.1783(4) 0.1593(3) 0.054 Uiso 1 calc R .
H8C H 0.8961(4) 0.2325(4) 0.2253(3) 0.054 Uiso 1 calc R .
C9 C 1.0197(4) 0.4025(4) 0.2358(3) 0.0399(14) Uani 1 d . .
H9A H 1.0381(4) 0.4548(4) 0.2153(3) 0.060 Uiso 1 calc R .
H9B H 1.0779(4) 0.4024(4) 0.2716(3) 0.060 Uiso 1 calc R .
H9C H 0.9703(4) 0.4049(4) 0.2612(3) 0.060 Uiso 1 calc R .
C10 C 1.0596(4) 0.3140(5) 0.1363(3) 0.049(2) Uani 1 d . .
H10A H 1.0800(4) 0.3669(5) 0.1168(3) 0.073 Uiso 1 calc R .
H10B H 1.0358(4) 0.2599(5) 0.0954(3) 0.073 Uiso 1 calc R .
H10C H 1.1157(4) 0.3141(5) 0.1745(3) 0.073 Uiso 1 calc R .
C11 C 0.8199(4) 0.3251(3) -0.0930(2) 0.0277(11) Uani 1 d . .
C12 C 0.7316(4) 0.3342(4) -0.1437(2) 0.0354(13) Uani 1 d . .
H12A H 0.7242(4) 0.3894(4) -0.1218(2) 0.053 Uiso 1 calc R .
H12B H 0.6723(4) 0.2828(4) -0.1491(2) 0.053 Uiso 1 calc R .
H12C H 0.7412(4) 0.3361(4) -0.1929(2) 0.053 Uiso 1 calc R .
C13 C 0.9108(4) 0.4058(4) -0.0881(3) 0.0377(13) Uani 1 d . .
H13A H 0.9694(4) 0.4019(4) -0.0557(3) 0.056 Uiso 1 calc R .
H13B H 0.9030(4) 0.4612(4) -0.0673(3) 0.056 Uiso 1 calc R .
H13C H 0.9182(4) 0.4056(4) -0.1381(3) 0.056 Uiso 1 calc R .
C14 C 0.8301(4) 0.2385(4) -0.1280(3) 0.0428(14) Uani 1 d . .
H14A H 0.8870(4) 0.2320(4) -0.0958(3) 0.064 Uiso 1 calc R .
H14B H 0.8393(4) 0.2406(4) -0.1773(3) 0.064 Uiso 1 calc R .
H14C H 0.7706(4) 0.1875(4) -0.1333(3) 0.064 Uiso 1 calc R .
C15 C 0.6563(3) 0.4456(3) 0.1620(2) 0.0176(9) Uani 1 d . .
C16 C 0.5940(3) 0.4646(3) 0.2032(2) 0.0185(10) Uani 1 d . .
C17 C 0.6237(3) 0.5531(3) 0.2466(2) 0.0193(10) Uani 1 d . .
C18 C 0.7129(3) 0.6153(3) 0.2469(2) 0.0189(10) Uani 1 d . .
H18 H 0.7324(3) 0.6746(3) 0.2763(2) 0.023 Uiso 1 calc R .
C19 C 0.7756(3) 0.5977(3) 0.2079(2) 0.0197(10) Uani 1 d . .
C20 C 0.7449(3) 0.5112(3) 0.1644(2) 0.0193(10) Uani 1 d . .
H20 H 0.7845(3) 0.4962(3) 0.1358(2) 0.023 Uiso 1 calc R .
C21 C 0.5619(3) 0.5810(3) 0.2938(2) 0.0223(10) Uani 1 d . .
C22 C 0.5532(4) 0.5272(3) 0.3524(3) 0.0288(11) Uani 1 d . .
H22A H 0.6189(4) 0.5381(3) 0.3844(3) 0.043 Uiso 1 calc R .
H22B H 0.5200(4) 0.4634(3) 0.3275(3) 0.043 Uiso 1 calc R .
H22C H 0.5150(4) 0.5457(3) 0.3830(3) 0.043 Uiso 1 calc R .
C23 C 0.4593(3) 0.5640(3) 0.2437(3) 0.0291(11) Uani 1 d . .
H23A H 0.4650(3) 0.5986(3) 0.2060(3) 0.044 Uiso 1 calc R .
H23B H 0.4210(3) 0.5824(3) 0.2742(3) 0.044 Uiso 1 calc R .
H23C H 0.4262(3) 0.5002(3) 0.2187(3) 0.044 Uiso 1 calc R .
C24 C 0.6090(4) 0.6804(3) 0.3361(3) 0.0318(12) Uani 1 d . .
H24A H 0.6159(4) 0.7174(3) 0.3002(3) 0.048 Uiso 1 calc R .
H24B H 0.6739(4) 0.6923(3) 0.3700(3) 0.048 Uiso 1 calc R .
H24C H 0.5672(4) 0.6949(3) 0.3650(3) 0.048 Uiso 1 calc R .
C25 C 0.8761(3) 0.6666(3) 0.2136(3) 0.0245(11) Uani 1 d . .
C26 C 0.8948(4) 0.7589(3) 0.2626(3) 0.0392(14) Uani 1 d . .
H26A H 0.8434(4) 0.7803(3) 0.2412(3) 0.059 Uiso 1 calc R .
H26B H 0.9590(4) 0.8012(3) 0.2645(3) 0.059 Uiso 1 calc R .
H26C H 0.8939(4) 0.7539(3) 0.3132(3) 0.059 Uiso 1 calc R .
C27 C 0.9571(4) 0.6346(4) 0.2480(3) 0.0380(13) Uani 1 d . .
H27A H 0.9541(4) 0.6274(4) 0.2978(3) 0.057 Uiso 1 calc R .
H27B H 1.0213(4) 0.6788(4) 0.2521(3) 0.057 Uiso 1 calc R .
H27C H 0.9479(4) 0.5771(4) 0.2161(3) 0.057 Uiso 1 calc R .
C28 C 0.8809(4) 0.6778(4) 0.1354(3) 0.0382(13) Uani 1 d . .
H28A H 0.8292(4) 0.6985(4) 0.1134(3) 0.057 Uiso 1 calc R .
H28B H 0.8715(4) 0.6202(4) 0.1036(3) 0.057 Uiso 1 calc R .
H28C H 0.9452(4) 0.7218(4) 0.1395(3) 0.057 Uiso 1 calc R .
C29 C 0.5235(3) 0.3124(3) 0.0247(2) 0.0184(10) Uani 1 d . .
C30 C 0.4599(4) 0.2243(3) -0.0089(2) 0.0295(12) Uani 1 d . .
H30 H 0.4654(4) 0.1776(3) 0.0139(2) 0.035 Uiso 1 calc R .
C31 C 0.3878(4) 0.2052(4) -0.0766(3) 0.0364(13) Uani 1 d . .
H31 H 0.3445(4) 0.1452(4) -0.1000(3) 0.044 Uiso 1 calc R .
C32 C 0.3790(4) 0.2721(4) -0.1094(2) 0.0311(12) Uani 1 d . .
H32 H 0.3304(4) 0.2580(4) -0.1559(2) 0.037 Uiso 1 calc R .
C33 C 0.4401(4) 0.3601(4) -0.0756(2) 0.0290(12) Uani 1 d . .
H33 H 0.4325(4) 0.4065(4) -0.0981(2) 0.035 Uiso 1 calc R .
C34 C 0.5125(3) 0.3801(3) -0.0089(2) 0.0238(10) Uani 1 d . .
H34 H 0.5549(3) 0.4405(3) 0.0143(2) 0.029 Uiso 1 calc R .
C35 C 0.6485(3) 0.1939(3) 0.3915(2) 0.0167(9) Uani 1 d . .
C36 C 0.7437(3) 0.2088(3) 0.3823(2) 0.0179(9) Uani 1 d . .
C37 C 0.8264(3) 0.2493(3) 0.4481(2) 0.0194(10) Uani 1 d . .
C38 C 0.8094(3) 0.2807(3) 0.5142(2) 0.0184(10) Uani 1 d . .
H38 H 0.8647(3) 0.3092(3) 0.5573(2) 0.022 Uiso 1 calc R .
C39 C 0.7170(3) 0.2739(3) 0.5227(2) 0.0181(9) Uani 1 d . .
C40 C 0.6369(3) 0.2277(3) 0.4598(2) 0.0180(9) Uani 1 d . .
H40 H 0.5726(3) 0.2190(3) 0.4634(2) 0.022 Uiso 1 calc R .
C41 C 0.9318(3) 0.2650(3) 0.4444(2) 0.0254(11) Uani 1 d . .
C42 C 0.9396(4) 0.1800(4) 0.4049(3) 0.0372(13) Uani 1 d . .
H42A H 0.9203(4) 0.1335(4) 0.4314(3) 0.056 Uiso 1 calc R .
H42B H 1.0075(4) 0.1920(4) 0.4042(3) 0.056 Uiso 1 calc R .
H42C H 0.8961(4) 0.1597(4) 0.3535(3) 0.056 Uiso 1 calc R .
C43 C 0.9621(3) 0.3382(4) 0.4028(3) 0.0318(12) Uani 1 d . .
H43A H 0.9571(3) 0.3930(4) 0.4284(3) 0.048 Uiso 1 calc R .
H43B H 0.9186(3) 0.3180(4) 0.3514(3) 0.048 Uiso 1 calc R .
H43C H 1.0300(3) 0.3502(4) 0.4021(3) 0.048 Uiso 1 calc R .
C44 C 1.0053(3) 0.2954(4) 0.5232(3) 0.0372(13) Uani 1 d . .
H44A H 1.0027(3) 0.3504(4) 0.5509(3) 0.056 Uiso 1 calc R .
H44B H 1.0717(3) 0.3066(4) 0.5192(3) 0.056 Uiso 1 calc R .
H44C H 0.9880(3) 0.2484(4) 0.5498(3) 0.056 Uiso 1 calc R .
C45 C 0.7026(3) 0.3194(3) 0.5943(2) 0.0222(10) Uani 1 d . .
C46 C 0.6248(4) 0.2518(4) 0.6179(3) 0.0358(13) Uani 1 d . .
H46A H 0.5633(4) 0.2258(4) 0.5769(3) 0.054 Uiso 1 calc R .
H46B H 0.6137(4) 0.2822(4) 0.6621(3) 0.054 Uiso 1 calc R .
H46C H 0.6477(4) 0.2042(4) 0.6296(3) 0.054 Uiso 1 calc R .
C47 C 0.7971(4) 0.3581(4) 0.6591(3) 0.0380(14) Uani 1 d . .
H47A H 0.8480(4) 0.4016(4) 0.6452(3) 0.057 Uiso 1 calc R .
H47B H 0.8189(4) 0.3098(4) 0.6704(3) 0.057 Uiso 1 calc R .
H47C H 0.7852(4) 0.3878(4) 0.7032(3) 0.057 Uiso 1 calc R .
C48 C 0.6674(4) 0.3951(4) 0.5779(3) 0.0406(14) Uani 1 d . .
H48A H 0.6067(4) 0.3704(4) 0.5362(3) 0.061 Uiso 1 calc R .
H48B H 0.7180(4) 0.4396(4) 0.5646(3) 0.061 Uiso 1 calc R .
H48C H 0.6552(4) 0.4236(4) 0.6223(3) 0.061 Uiso 1 calc R .
C49 C 0.4371(3) 0.1376(3) 0.3363(2) 0.0164(9) Uani 1 d . .
C50 C 0.4218(3) 0.2193(3) 0.3418(2) 0.0162(9) Uani 1 d . .
C51 C 0.3396(3) 0.2242(3) 0.3648(2) 0.0192(10) Uani 1 d . .
C52 C 0.2780(3) 0.1477(3) 0.3785(2) 0.0239(11) Uani 1 d . .
H52 H 0.2228(3) 0.1514(3) 0.3934(2) 0.029 Uiso 1 calc R .
C53 C 0.2917(3) 0.0663(3) 0.3721(2) 0.0215(10) Uani 1 d . .
C54 C 0.3733(3) 0.0631(3) 0.3510(2) 0.0190(10) Uani 1 d . .
H54 H 0.3861(3) 0.0093(3) 0.3464(2) 0.023 Uiso 1 calc R .
C55 C 0.3200(3) 0.3120(3) 0.3765(3) 0.0258(11) Uani 1 d . .
C56 C 0.4070(3) 0.3832(3) 0.4390(2) 0.0274(11) Uani 1 d . .
H56A H 0.4678(3) 0.3911(3) 0.4254(2) 0.041 Uiso 1 calc R .
H56B H 0.4121(3) 0.3639(3) 0.4857(2) 0.041 Uiso 1 calc R .
H56C H 0.3968(3) 0.4400(3) 0.4459(2) 0.041 Uiso 1 calc R .
C57 C 0.3067(4) 0.3425(3) 0.3032(3) 0.0308(12) Uani 1 d . .
H57A H 0.2509(4) 0.2961(3) 0.2641(3) 0.046 Uiso 1 calc R .
H57B H 0.3664(4) 0.3524(3) 0.2876(3) 0.046 Uiso 1 calc R .
H57C H 0.2942(4) 0.3982(3) 0.3111(3) 0.046 Uiso 1 calc R .
C58 C 0.2262(4) 0.3015(4) 0.3998(3) 0.0436(15) Uani 1 d . .
H58A H 0.1696(4) 0.2562(4) 0.3606(3) 0.065 Uiso 1 calc R .
H58B H 0.2169(4) 0.3588(4) 0.4069(3) 0.065 Uiso 1 calc R .
H58C H 0.2322(4) 0.2827(4) 0.4466(3) 0.065 Uiso 1 calc R .
C59 C 0.2240(3) -0.0156(4) 0.3900(3) 0.0312(12) Uani 1 d . .
C60 C 0.1930(4) -0.0996(4) 0.3266(3) 0.0446(15) Uani 1 d . .
H60A H 0.1565(4) -0.0913(4) 0.2803(3) 0.067 Uiso 1 calc R .
H60B H 0.1511(4) -0.1513(4) 0.3394(3) 0.067 Uiso 1 calc R .
H60C H 0.2515(4) -0.1100(4) 0.3197(3) 0.067 Uiso 1 calc R .
C61 C 0.1300(4) -0.0040(4) 0.3998(4) 0.057(2) Uani 1 d . .
H61A H 0.0942(4) 0.0056(4) 0.3539(4) 0.086 Uiso 1 calc R .
H61B H 0.1471(4) 0.0477(4) 0.4415(4) 0.086 Uiso 1 calc R .
H61C H 0.0887(4) -0.0579(4) 0.4103(4) 0.086 Uiso 1 calc R .
C62 C 0.2810(5) -0.0306(4) 0.4617(3) 0.054(2) Uani 1 d . .
H62A H 0.3408(5) -0.0381(4) 0.4549(3) 0.082 Uiso 1 calc R .
H62B H 0.2399(5) -0.0844(4) 0.4724(3) 0.082 Uiso 1 calc R .
H62C H 0.2985(5) 0.0213(4) 0.5034(3) 0.082 Uiso 1 calc R .
C63 C 0.5351(3) 0.0208(3) 0.2884(2) 0.0204(10) Uani 1 d . .
C64 C 0.4941(3) -0.0269(3) 0.2130(2) 0.0251(11) Uani 1 d . .
H64 H 0.4723(3) 0.0012(3) 0.1762(2) 0.030 Uiso 1 calc R .
C65 C 0.4855(4) -0.1147(3) 0.1927(3) 0.0335(12) Uani 1 d . .
H65 H 0.4581(4) -0.1470(3) 0.1417(3) 0.040 Uiso 1 calc R .
C66 C 0.5166(4) -0.1558(3) 0.2461(3) 0.0329(12) Uani 1 d . .
H66 H 0.5103(4) -0.2165(3) 0.2319(3) 0.040 Uiso 1 calc R .
C67 C 0.5570(4) -0.1091(3) 0.3202(3) 0.0318(12) Uani 1 d . .
H67 H 0.5788(4) -0.1376(3) 0.3568(3) 0.038 Uiso 1 calc R .
C68 C 0.5656(3) -0.0216(3) 0.3414(2) 0.0247(11) Uani 1 d . .
H68 H 0.5927(3) 0.0099(3) 0.3926(2) 0.030 Uiso 1 calc R .
O70 O 0.3722(2) 0.2093(2) 0.1652(2) 0.0273(8) Uani 1 d D .
H70 H 0.3472(34) 0.2428(28) 0.1396(24) 0.035 Uiso 1 d D .
C70 C 0.3319(5) 0.1197(4) 0.1251(4) 0.057(2) Uani 1 d . .
H70A H 0.3836(5) 0.0939(4) 0.1318(4) 0.069 Uiso 1 calc R .
H70B H 0.3076(5) 0.1162(4) 0.0713(4) 0.069 Uiso 1 calc R .
C71 C 0.2473(7) 0.0650(6) 0.1506(4) 0.119(4) Uani 1 d . .
H71A H 0.2211(7) 0.0027(6) 0.1213(4) 0.179 Uiso 1 calc R .
H71B H 0.1953(7) 0.0896(6) 0.1430(4) 0.179 Uiso 1 calc R .
H71C H 0.2713(7) 0.0675(6) 0.2037(4) 0.179 Uiso 1 calc R .
O80 O 0.6852(2) 0.1199(2) 0.1500(2) 0.0295(8) Uani 1 d D .
H80 H 0.7256(30) 0.0966(32) 0.1736(25) 0.038 Uiso 1 d D .
C80 C 0.6215(4) 0.0764(4) 0.0773(3) 0.0379(13) Uani 1 d . .
H80A H 0.5754(4) 0.1073(4) 0.0645(3) 0.045 Uiso 1 calc R .
H80B H 0.5825(4) 0.0142(4) 0.0762(3) 0.045 Uiso 1 calc R .
C81 C 0.6762(5) 0.0746(5) 0.0185(3) 0.062(2) Uani 1 d . .
H81A H 0.6288(5) 0.0437(5) -0.0309(3) 0.093 Uiso 1 calc R .
H81B H 0.7210(5) 0.0429(5) 0.0302(3) 0.093 Uiso 1 calc R .
H81C H 0.7139(5) 0.1360(5) 0.0185(3) 0.093 Uiso 1 calc R .
O9 O 0.6828(2) 0.3521(2) 0.3060(2) 0.0240(7) Uani 1 d . .
C90 C 0.7619(7) 0.4350(6) 0.3399(5) 0.031(2) Uiso 0.55 d P 1
H90A H 0.7473(7) 0.4816(6) 0.3172(5) 0.037 Uiso 0.55 calc PR 1
H90B H 0.8219(7) 0.4302(6) 0.3293(5) 0.037 Uiso 0.55 calc PR 1
C91 C 0.7823(8) 0.4644(7) 0.4254(5) 0.041(2) Uiso 0.55 d P 1
H91A H 0.8376(8) 0.5218(7) 0.4456(5) 0.062 Uiso 0.55 calc PR 1
H91B H 0.7984(8) 0.4192(7) 0.4484(5) 0.062 Uiso 0.55 calc PR 1
H91C H 0.7238(8) 0.4707(7) 0.4363(5) 0.062 Uiso 0.55 calc PR 1
O100 O 0.6860(4) 0.6651(4) -0.1275(3) 0.0244(14) Uiso 0.50 d P 1
C100 C 0.7251(5) 0.6449(6) -0.0678(5) 0.090(3) Uani 1 d . 1
H10D H 0.7188(5) 0.6856(6) -0.0262(5) 0.109 Uiso 1 calc R 1
H10E H 0.7961(5) 0.6653(6) -0.0633(5) 0.109 Uiso 1 calc R 1
C101 C 0.7025(5) 0.5591(4) -0.0482(3) 0.057(2) Uani 1 d . 1
H10F H 0.7458(5) 0.5669(4) 0.0015(3) 0.085 Uiso 1 calc R 1
H10G H 0.7126(5) 0.5162(4) -0.0851(3) 0.085 Uiso 1 calc R 1
H10H H 0.6340(5) 0.5366(4) -0.0478(3) 0.085 Uiso 1 calc R 1
C90X C 0.7199(8) 0.4045(8) 0.3776(6) 0.035(3) Uiso 0.45 d P 2
H90C H 0.7464(8) 0.3709(8) 0.4103(6) 0.042 Uiso 0.45 calc PR 2
H90D H 0.6650(8) 0.4143(8) 0.3936(6) 0.042 Uiso 0.45 calc PR 2
C91X C 0.7995(9) 0.4947(9) 0.3907(7) 0.040(3) Uiso 0.45 d P 2
H91D H 0.8206(9) 0.5262(9) 0.4436(7) 0.060 Uiso 0.45 calc PR 2
H91E H 0.7740(9) 0.5301(9) 0.3602(7) 0.060 Uiso 0.45 calc PR 2
H91F H 0.8556(9) 0.4864(9) 0.3767(7) 0.060 Uiso 0.45 calc PR 2
O101 O 0.6588(5) 0.6728(5) -0.0902(4) 0.037(2) Uiso 0.50 d P 2
O200 O 0.7433(3) 0.0215(3) 0.2358(2) 0.0422(10) Uani 1 d . .
H200 H 0.7421(34) 0.0537(34) 0.2746(5) 0.063 Uiso 1 calc R .
C201 C 0.8089(7) -0.0573(6) 0.3201(5) 0.096(3) Uani 1 d . .
H20A H 0.8597(7) -0.0830(6) 0.3299(5) 0.144 Uiso 1 calc R .
H20B H 0.7441(7) -0.1042(6) 0.3093(5) 0.144 Uiso 1 calc R .
H20C H 0.8198(7) -0.0105(6) 0.3641(5) 0.144 Uiso 1 calc R .
C200 C 0.8134(5) -0.0181(5) 0.2552(4) 0.064(2) Uani 1 d . .
H20D H 0.8798(5) 0.0278(5) 0.2662(4) 0.077 Uiso 1 calc R .
H20E H 0.8040(5) -0.0657(5) 0.2115(4) 0.077 Uiso 1 calc R .
O300 O 0.0000 0.0000 0.0000 0.159(9) Uiso 0.50 d SP .
O301 O 0.9161(25) -0.0811(23) 0.0708(18) 0.154(12) Uiso 0.25 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'
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
_geom_angle_publ_flag
O2 Co1 O5 111.07(12) . . ?
O2 Co1 O80 95.37(13) . . ?
O5 Co1 O80 90.41(12) . . ?
O2 Co1 O4 155.56(12) . . ?
O5 Co1 O4 89.70(11) . . ?
O80 Co1 O4 97.28(13) . . ?
O2 Co1 O1 86.73(12) . . ?
O5 Co1 O1 161.23(11) . . ?
O80 Co1 O1 93.90(11) . . ?
O4 Co1 O1 71.64(11) . . ?
O2 Co1 O9 85.73(12) . . ?
O5 Co1 O9 95.76(11) . . ?
O80 Co1 O9 172.90(11) . . ?
O4 Co1 O9 79.27(11) . . ?
O1 Co1 O9 79.14(10) . . ?
O6 Co2 O3 109.70(12) . . ?
O6 Co2 O70 95.50(13) . . ?
O3 Co2 O70 93.04(13) . . ?
O6 Co2 O1 156.84(12) . . ?
O3 Co2 O1 89.34(11) . . ?
O70 Co2 O1 96.54(12) . . ?
O6 Co2 O4 87.61(11) . . ?
O3 Co2 O4 161.18(11) . . ?
O70 Co2 O4 92.52(12) . . ?
O1 Co2 O4 72.17(11) . . ?
O6 Co2 O9 85.44(11) . . ?
O3 Co2 O9 95.75(12) . . ?
O70 Co2 O9 170.28(12) . . ?
O1 Co2 O9 79.45(10) . . ?
O4 Co2 O9 77.84(11) . . ?
O1 P1 C1 110.3(2) . . ?
O1 P1 C15 112.9(2) . . ?
C1 P1 C15 108.5(2) . . ?
O1 P1 C29 108.3(2) . . ?
C1 P1 C29 107.8(2) . . ?
C15 P1 C29 109.0(2) . . ?
O4 P2 C35 113.1(2) . . ?
O4 P2 C49 111.0(2) . . ?
C35 P2 C49 108.7(2) . . ?
O4 P2 C63 107.3(2) . . ?
C35 P2 C63 107.9(2) . . ?
C49 P2 C63 108.7(2) . . ?
P1 O1 Co2 120.3(2) . . ?
P1 O1 Co1 120.6(2) . . ?
Co2 O1 Co1 91.56(10) . . ?
C2 O2 Co1 125.8(3) . . ?
C16 O3 Co2 121.1(2) . . ?
P2 O4 Co1 119.1(2) . . ?
P2 O4 Co2 119.6(2) . . ?
Co1 O4 Co2 92.61(11) . . ?
C36 O5 Co1 120.1(3) . . ?
C50 O6 Co2 124.1(3) . . ?
C2 C1 C6 121.6(4) . . ?
C2 C1 P1 117.5(3) . . ?
C6 C1 P1 120.8(3) . . ?
O2 C2 C1 119.3(4) . . ?
O2 C2 C3 122.7(4) . . ?
C1 C2 C3 118.0(4) . . ?
C4 C3 C2 117.5(4) . . ?
C4 C3 C7 121.4(4) . . ?
C2 C3 C7 121.1(4) . . ?
C5 C4 C3 125.1(4) . . ?
C6 C5 C4 117.4(4) . . ?
C6 C5 C11 123.0(4) . . ?
C4 C5 C11 119.6(4) . . ?
C5 C6 C1 120.3(4) . . ?
C8 C7 C3 110.3(4) . . ?
C8 C7 C10 107.8(5) . . ?
C3 C7 C10 111.9(4) . . ?
C8 C7 C9 111.2(4) . . ?
C3 C7 C9 108.9(4) . . ?
C10 C7 C9 106.6(4) . . ?
C12 C11 C14 108.7(4) . . ?
C12 C11 C13 107.4(4) . . ?
C14 C11 C13 109.7(4) . . ?
C12 C11 C5 112.2(4) . . ?
C14 C11 C5 109.6(4) . . ?
C13 C11 C5 109.2(4) . . ?
C20 C15 C16 121.8(4) . . ?
C20 C15 P1 119.5(3) . . ?
C16 C15 P1 118.6(3) . . ?
O3 C16 C17 123.2(4) . . ?
O3 C16 C15 119.1(4) . . ?
C17 C16 C15 117.7(4) . . ?
C18 C17 C16 117.7(4) . . ?
C18 C17 C21 120.3(4) . . ?
C16 C17 C21 122.0(4) . . ?
C19 C18 C17 125.5(4) . . ?
C20 C19 C18 116.3(4) . . ?
C20 C19 C25 119.9(4) . . ?
C18 C19 C25 123.8(4) . . ?
C19 C20 C15 121.0(4) . . ?
C22 C21 C23 109.5(4) . . ?
C22 C21 C24 106.9(4) . . ?
C23 C21 C24 108.1(4) . . ?
C22 C21 C17 109.4(4) . . ?
C23 C21 C17 110.3(3) . . ?
C24 C21 C17 112.5(4) . . ?
C27 C25 C28 109.4(4) . . ?
C27 C25 C26 108.6(4) . . ?
C28 C25 C26 107.9(4) . . ?
C27 C25 C19 109.4(4) . . ?
C28 C25 C19 109.9(4) . . ?
C26 C25 C19 111.7(4) . . ?
C30 C29 C34 119.4(4) . . ?
C30 C29 P1 118.1(3) . . ?
C34 C29 P1 122.4(3) . . ?
C29 C30 C31 119.3(5) . . ?
C32 C31 C30 120.6(5) . . ?
C31 C32 C33 120.6(4) . . ?
C32 C33 C34 119.6(5) . . ?
C33 C34 C29 120.4(4) . . ?
C40 C35 C36 121.4(4) . . ?
C40 C35 P2 120.4(3) . . ?
C36 C35 P2 118.2(3) . . ?
O5 C36 C35 118.8(4) . . ?
O5 C36 C37 123.8(4) . . ?
C35 C36 C37 117.4(4) . . ?
C38 C37 C36 117.6(4) . . ?
C38 C37 C41 120.8(4) . . ?
C36 C37 C41 121.3(4) . . ?
C37 C38 C39 125.4(4) . . ?
C40 C39 C38 116.1(4) . . ?
C40 C39 C45 120.1(4) . . ?
C38 C39 C45 123.7(4) . . ?
C39 C40 C35 121.5(4) . . ?
C42 C41 C43 109.6(4) . . ?
C42 C41 C44 106.7(4) . . ?
C43 C41 C44 108.7(4) . . ?
C42 C41 C37 111.5(4) . . ?
C43 C41 C37 109.1(4) . . ?
C44 C41 C37 111.3(4) . . ?
C47 C45 C46 108.0(4) . . ?
C47 C45 C39 112.1(4) . . ?
C46 C45 C39 110.1(4) . . ?
C47 C45 C48 109.3(4) . . ?
C46 C45 C48 109.3(4) . . ?
C39 C45 C48 108.0(4) . . ?
C54 C49 C50 122.1(4) . . ?
C54 C49 P2 121.4(3) . . ?
C50 C49 P2 116.5(3) . . ?
O6 C50 C49 119.3(4) . . ?
O6 C50 C51 123.2(4) . . ?
C49 C50 C51 117.4(4) . . ?
C52 C51 C50 118.2(4) . . ?
C52 C51 C55 120.6(4) . . ?
C50 C51 C55 121.2(4) . . ?
C51 C52 C53 124.7(4) . . ?
C54 C53 C52 116.4(4) . . ?
C54 C53 C59 120.3(4) . . ?
C52 C53 C59 123.2(4) . . ?
C53 C54 C49 121.1(4) . . ?
C56 C55 C58 108.0(4) . . ?
C56 C55 C51 108.5(4) . . ?
C58 C55 C51 112.3(4) . . ?
C56 C55 C57 110.9(4) . . ?
C58 C55 C57 107.1(4) . . ?
C51 C55 C57 110.0(4) . . ?
C62 C59 C61 110.0(5) . . ?
C62 C59 C60 108.3(5) . . ?
C61 C59 C60 107.3(4) . . ?
C62 C59 C53 108.5(4) . . ?
C61 C59 C53 112.2(4) . . ?
C60 C59 C53 110.6(4) . . ?
C68 C63 C64 119.3(4) . . ?
C68 C63 P2 122.6(3) . . ?
C64 C63 P2 118.1(4) . . ?
C65 C64 C63 119.8(5) . . ?
C66 C65 C64 120.2(5) . . ?
C65 C66 C67 120.1(5) . . ?
C68 C67 C66 120.3(5) . . ?
C67 C68 C63 120.3(4) . . ?
C70 O70 Co2 130.1(3) . . ?
O70 C70 C71 111.9(6) . . ?
C80 O80 Co1 131.1(3) . . ?
O80 C80 C81 112.7(5) . . ?
C90X O9 Co1 142.0(6) . . ?
C90 O9 Co1 124.5(4) . . ?
C90X O9 Co2 127.5(5) . . ?
C90 O9 Co2 143.0(4) . . ?
Co1 O9 Co2 81.90(10) . . ?
O9 C90 C91 113.2(7) . . ?
O100 C100 C101 130.1(7) . . ?
O9 C90X C91X 116.6(9) . . ?
O200 C200 C201 114.6(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 1.969(3) . ?
Co1 O5 2.023(3) . ?
Co1 O80 2.109(3) . ?
Co1 O4 2.115(3) . ?
Co1 O1 2.178(3) . ?
Co1 O9 2.332(3) . ?
Co2 O6 1.977(3) . ?
Co2 O3 2.015(3) . ?
Co2 O70 2.101(3) . ?
Co2 O1 2.120(3) . ?
Co2 O4 2.146(3) . ?
Co2 O9 2.369(3) . ?
P1 O1 1.536(3) . ?
P1 C1 1.780(4) . ?
P1 C15 1.792(5) . ?
P1 C29 1.803(4) . ?
P2 O4 1.533(3) . ?
P2 C35 1.780(4) . ?
P2 C49 1.782(4) . ?
P2 C63 1.795(5) . ?
O2 C2 1.337(5) . ?
O3 C16 1.344(5) . ?
O5 C36 1.347(5) . ?
O6 C50 1.328(5) . ?
C1 C2 1.416(6) . ?
C1 C6 1.417(6) . ?
C2 C3 1.423(6) . ?
C3 C4 1.397(6) . ?
C3 C7 1.537(6) . ?
C4 C5 1.391(6) . ?
C5 C6 1.377(6) . ?
C5 C11 1.545(6) . ?
C7 C8 1.533(7) . ?
C7 C10 1.543(7) . ?
C7 C9 1.561(7) . ?
C11 C12 1.518(7) . ?
C11 C14 1.530(7) . ?
C11 C13 1.537(7) . ?
C15 C20 1.404(6) . ?
C15 C16 1.423(6) . ?
C16 C17 1.414(6) . ?
C17 C18 1.399(6) . ?
C17 C21 1.543(6) . ?
C18 C19 1.391(6) . ?
C19 C20 1.386(6) . ?
C19 C25 1.538(6) . ?
C21 C22 1.525(6) . ?
C21 C23 1.532(6) . ?
C21 C24 1.539(7) . ?
C25 C27 1.529(7) . ?
C25 C28 1.538(7) . ?
C25 C26 1.539(7) . ?
C29 C30 1.393(7) . ?
C29 C34 1.394(6) . ?
C30 C31 1.397(7) . ?
C31 C32 1.366(7) . ?
C32 C33 1.383(7) . ?
C33 C34 1.384(6) . ?
C35 C40 1.396(6) . ?
C35 C36 1.429(6) . ?
C36 C37 1.433(6) . ?
C37 C38 1.386(6) . ?
C37 C41 1.543(6) . ?
C38 C39 1.405(6) . ?
C39 C40 1.390(6) . ?
C39 C45 1.535(6) . ?
C41 C42 1.518(7) . ?
C41 C43 1.539(7) . ?
C41 C44 1.541(6) . ?
C45 C47 1.524(6) . ?
C45 C46 1.532(7) . ?
C45 C48 1.538(7) . ?
C49 C54 1.398(6) . ?
C49 C50 1.415(6) . ?
C50 C51 1.420(6) . ?
C51 C52 1.399(6) . ?
C51 C55 1.542(6) . ?
C52 C53 1.397(7) . ?
C53 C54 1.388(6) . ?
C53 C59 1.539(6) . ?
C55 C56 1.536(7) . ?
C55 C58 1.538(6) . ?
C55 C57 1.543(7) . ?
C59 C62 1.534(7) . ?
C59 C61 1.531(7) . ?
C59 C60 1.534(7) . ?
C63 C68 1.384(6) . ?
C63 C64 1.405(6) . ?
C64 C65 1.377(7) . ?
C65 C66 1.377(7) . ?
C66 C67 1.381(7) . ?
C67 C68 1.373(7) . ?
O70 C70 1.396(7) . ?
C70 C71 1.528(10) . ?
O80 C80 1.408(6) . ?
C80 C81 1.529(8) . ?
O9 C90X 1.367(11) . ?
O9 C90 1.417(10) . ?
C90 C91 1.546(13) . ?
O100 C100 1.296(9) . ?
C100 C101 1.459(9) . ?
C90X C91X 1.51(2) . ?
O200 C200 1.413(7) . ?
C201 C200 1.480(10) . ?
