#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:13:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179804 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/00/7010079.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_7010079
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     '[C68 H93 Co O5 P2], 1.25 C4 H8 O'
_chemical_formula_sum            'C73 H103 Co O6.25 P2'
_chemical_formula_weight         1201.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.61(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.428(2)
_cell_length_b                   17.910(3)
_cell_length_c                   27.350(5)
_cell_measurement_reflns_used    16621
_cell_measurement_temperature    100(2)
_cell_volume                     7034(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Nonius Kappa-CCD'
_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    0.1151
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            36148
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.338
_exptl_absorpt_correction_type   'not measured'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.004
_refine_ls_goodness_of_fit_obs   1.202
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         12335
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.044
_refine_ls_restrained_S_obs      1.205
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_obs          0.0663
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_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         0.1907
_refine_ls_wR_factor_obs         0.1626
_reflns_number_observed          7002
_reflns_number_total             12361
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b005693f.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        7033(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7010079
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 1.30532(3) -0.19423(3) 0.68946(2) 0.02959(14) Uani 1 d . .
P1 P 1.26275(6) -0.07717(5) 0.68976(3) 0.0276(2) Uani 1 d . .
O1 O 1.25337(15) -0.19565(13) 0.62295(9) 0.0380(7) Uani 1 d . .
O2 O 1.2195(2) -0.12240(13) 0.79565(9) 0.0320(6) Uani 1 d . .
H2 H 1.2617(25) -0.1443(21) 0.7799(13) 0.048 Uiso 1 d . .
O10 O 1.1877(2) -0.2363(2) 0.71561(11) 0.0593(9) Uani 1 d D .
H10D H 1.1435(15) -0.2850(15) 0.7273(15) 0.089 Uiso 1 d D .
H10E H 1.1382(26) -0.2149(24) 0.6833(12) 0.089 Uiso 1 d D .
C1 C 1.2322(2) -0.1321(2) 0.59919(14) 0.0366(10) Uani 1 d . .
C2 C 1.2347(2) -0.0634(2) 0.62520(13) 0.0311(9) Uani 1 d . .
C3 C 1.2179(2) 0.0042(2) 0.60085(13) 0.0353(10) Uani 1 d . .
H3 H 1.2203(2) 0.0485(2) 0.61874(13) 0.042 Uiso 1 calc R .
C4 C 1.1974(2) 0.0064(2) 0.55014(14) 0.0428(11) Uani 1 d . .
C5 C 1.1922(2) -0.0627(3) 0.52601(15) 0.0482(12) Uani 1 d . .
H5 H 1.1769(2) -0.0619(3) 0.49218(15) 0.058 Uiso 1 calc R .
C6 C 1.2076(2) -0.1322(2) 0.54769(14) 0.0415(11) Uani 1 d . .
C7 C 1.1990(3) -0.2048(3) 0.5180(2) 0.0544(13) Uani 1 d . .
C8 C 1.1241(3) -0.2542(2) 0.5372(2) 0.0665(15) Uani 1 d . .
H8A H 1.1187(3) -0.2997(2) 0.5186(2) 0.100 Uiso 1 calc R .
H8B H 1.0656(3) -0.2284(2) 0.5338(2) 0.100 Uiso 1 calc R .
H8C H 1.1412(3) -0.2655(2) 0.5712(2) 0.100 Uiso 1 calc R .
C9 C 1.2928(3) -0.2465(2) 0.5215(2) 0.0621(14) Uani 1 d . .
H9A H 1.3393(3) -0.2150(2) 0.5094(2) 0.093 Uiso 1 calc R .
H9B H 1.2863(3) -0.2912(2) 0.5022(2) 0.093 Uiso 1 calc R .
H9C H 1.3111(3) -0.2591(2) 0.5552(2) 0.093 Uiso 1 calc R .
C10 C 1.1711(3) -0.1894(3) 0.4628(2) 0.075(2) Uani 1 d . .
H10A H 1.2174(3) -0.1584(3) 0.4500(2) 0.113 Uiso 1 calc R .
H10B H 1.1119(3) -0.1644(3) 0.4589(2) 0.113 Uiso 1 calc R .
H10C H 1.1667(3) -0.2358(3) 0.4451(2) 0.113 Uiso 1 calc R .
C11 C 1.1806(2) 0.0799(2) 0.52212(12) 0.0601(13) Uani 1 d D .
C12 C 1.1907(7) 0.1510(3) 0.5536(3) 0.071(3) Uani 0.55 d PD 1
H12A H 1.1790(7) 0.1940(3) 0.5330(3) 0.107 Uiso 0.55 calc PR 1
H12B H 1.2527(7) 0.1537(3) 0.5698(3) 0.107 Uiso 0.55 calc PR 1
H12C H 1.1467(7) 0.1497(3) 0.5778(3) 0.107 Uiso 0.55 calc PR 1
C13 C 1.2493(5) 0.0838(5) 0.4822(2) 0.067(3) Uani 0.55 d PD 1
H13A H 1.2399(5) 0.1296(5) 0.4641(2) 0.100 Uiso 0.55 calc PR 1
H13B H 1.2386(5) 0.0423(5) 0.4601(2) 0.100 Uiso 0.55 calc PR 1
H13C H 1.3121(5) 0.0819(5) 0.4974(2) 0.100 Uiso 0.55 calc PR 1
C14 C 1.0827(4) 0.0780(5) 0.4933(3) 0.065(3) Uani 0.55 d PD 1
H14A H 1.0718(4) 0.1240(5) 0.4756(3) 0.098 Uiso 0.55 calc PR 1
H14B H 1.0363(4) 0.0718(5) 0.5159(3) 0.098 Uiso 0.55 calc PR 1
H14C H 1.0792(4) 0.0371(5) 0.4705(3) 0.098 Uiso 0.55 calc PR 1
C12X C 1.1075(5) 0.1259(5) 0.5472(3) 0.061(3) Uani 0.45 d PD 2
H12D H 1.0962(5) 0.1723(5) 0.5300(3) 0.092 Uiso 0.45 calc PR 2
H12E H 1.1305(5) 0.1359(5) 0.5807(3) 0.092 Uiso 0.45 calc PR 2
H12F H 1.0504(5) 0.0981(5) 0.5464(3) 0.092 Uiso 0.45 calc PR 2
C13X C 1.2704(5) 0.1265(5) 0.5332(4) 0.086(4) Uani 0.45 d PD 2
H13D H 1.2634(5) 0.1735(5) 0.5164(4) 0.129 Uiso 0.45 calc PR 2
H13E H 1.3222(5) 0.0999(5) 0.5222(4) 0.129 Uiso 0.45 calc PR 2
H13F H 1.2813(5) 0.1351(5) 0.5679(4) 0.129 Uiso 0.45 calc PR 2
C14X C 1.1561(12) 0.0721(8) 0.4664(2) 0.109(5) Uani 0.45 d PD 2
H14D H 1.1468(12) 0.1208(8) 0.4520(2) 0.164 Uiso 0.45 calc PR 2
H14E H 1.1000(12) 0.0434(8) 0.4602(2) 0.164 Uiso 0.45 calc PR 2
H14F H 1.2060(12) 0.0474(8) 0.4522(2) 0.164 Uiso 0.45 calc PR 2
C15 C 1.1578(2) -0.0596(2) 0.72052(13) 0.0286(9) Uani 1 d . .
C16 C 1.1500(2) -0.0832(2) 0.76864(13) 0.0258(9) Uani 1 d . .
C17 C 1.0723(2) -0.0650(2) 0.79343(13) 0.0288(9) Uani 1 d . .
C18 C 1.0019(2) -0.0238(2) 0.76625(14) 0.0344(10) Uani 1 d . .
H18 H 0.9491(2) -0.0114(2) 0.78155(14) 0.041 Uiso 1 calc R .
C19 C 1.0060(2) -0.0005(2) 0.71839(14) 0.0343(9) Uani 1 d . .
C20 C 1.0849(2) -0.0191(2) 0.69605(14) 0.0348(10) Uani 1 d . .
H20 H 1.0894(2) -0.0042(2) 0.66380(14) 0.042 Uiso 1 calc R .
C21 C 1.0644(2) -0.0891(2) 0.84639(14) 0.0347(10) Uani 1 d . .
C22 C 1.0665(2) -0.1746(2) 0.85075(15) 0.0417(11) Uani 1 d . .
H22A H 1.1224(2) -0.1933(2) 0.83884(15) 0.063 Uiso 1 calc R .
H22B H 1.0133(2) -0.1952(2) 0.83158(15) 0.063 Uiso 1 calc R .
H22C H 1.0650(2) -0.1886(2) 0.88454(15) 0.063 Uiso 1 calc R .
C23 C 0.9747(2) -0.0621(2) 0.86564(14) 0.0430(11) Uani 1 d . .
H23A H 0.9729(2) -0.0785(2) 0.89894(14) 0.065 Uiso 1 calc R .
H23B H 0.9222(2) -0.0821(2) 0.84562(14) 0.065 Uiso 1 calc R .
H23C H 0.9724(2) -0.0085(2) 0.86449(14) 0.065 Uiso 1 calc R .
C24 C 1.1446(2) -0.0542(2) 0.88049(14) 0.0471(11) Uani 1 d . .
H24A H 1.2032(2) -0.0695(2) 0.86994(14) 0.071 Uiso 1 calc R .
H24B H 1.1405(2) -0.0707(2) 0.91360(14) 0.071 Uiso 1 calc R .
H24C H 1.1399(2) -0.0008(2) 0.87910(14) 0.071 Uiso 1 calc R .
C25 C 0.9278(2) 0.0456(2) 0.68993(11) 0.0470(11) Uani 1 d D .
C26 C 0.8917(4) 0.0016(3) 0.6440(2) 0.057(2) Uiso 0.72 d PD 1
H26A H 0.8681(4) -0.0458(3) 0.6535(2) 0.086 Uiso 0.72 calc PR 1
H26B H 0.9416(4) -0.0062(3) 0.6238(2) 0.086 Uiso 0.72 calc PR 1
H26C H 0.8428(4) 0.0293(3) 0.6258(2) 0.086 Uiso 0.72 calc PR 1
C27 C 0.9655(4) 0.1208(3) 0.6755(2) 0.056(2) Uiso 0.72 d PD 1
H27A H 1.0183(4) 0.1134(3) 0.6573(2) 0.084 Uiso 0.72 calc PR 1
H27B H 0.9841(4) 0.1493(3) 0.7046(2) 0.084 Uiso 0.72 calc PR 1
H27C H 0.9180(4) 0.1474(3) 0.6556(2) 0.084 Uiso 0.72 calc PR 1
C28 C 0.8435(3) 0.0547(3) 0.7191(2) 0.0457(15) Uiso 0.72 d PD 1
H28A H 0.8213(3) 0.0064(3) 0.7277(2) 0.069 Uiso 0.72 calc PR 1
H28B H 0.7950(3) 0.0808(3) 0.6995(2) 0.069 Uiso 0.72 calc PR 1
H28C H 0.8611(3) 0.0827(3) 0.7485(2) 0.069 Uiso 0.72 calc PR 1
C26X C 0.9118(11) 0.1140(5) 0.7217(5) 0.072(5) Uiso 0.28 d PD 2
H26D H 0.9686(11) 0.1421(5) 0.7272(5) 0.108 Uiso 0.28 calc PR 2
H26E H 0.8929(11) 0.0979(5) 0.7527(5) 0.108 Uiso 0.28 calc PR 2
H26F H 0.8641(11) 0.1448(5) 0.7052(5) 0.108 Uiso 0.28 calc PR 2
C27X C 0.9600(7) 0.0896(6) 0.6467(3) 0.022(3) Uiso 0.28 d PD 2
H27D H 1.0180(7) 0.1139(6) 0.6568(3) 0.033 Uiso 0.28 calc PR 2
H27E H 0.9139(7) 0.1264(6) 0.6361(3) 0.033 Uiso 0.28 calc PR 2
H27F H 0.9681(7) 0.0561(6) 0.6201(3) 0.033 Uiso 0.28 calc PR 2
C28X C 0.8370(6) 0.0026(8) 0.6821(7) 0.075(5) Uiso 0.28 d PD 2
H28D H 0.8255(6) -0.0222(8) 0.7120(7) 0.112 Uiso 0.28 calc PR 2
H28E H 0.8411(6) -0.0338(8) 0.6566(7) 0.112 Uiso 0.28 calc PR 2
H28F H 0.7869(6) 0.0365(8) 0.6727(7) 0.112 Uiso 0.28 calc PR 2
C29 C 1.3421(2) -0.0038(2) 0.71331(13) 0.0272(9) Uani 1 d . .
C30 C 1.3521(2) 0.0132(2) 0.76364(14) 0.0360(10) Uani 1 d . .
H30 H 1.3174(2) -0.0126(2) 0.78508(14) 0.043 Uiso 1 calc R .
C31 C 1.4131(3) 0.0681(2) 0.78126(15) 0.0427(11) Uani 1 d . .
H31 H 1.4192(3) 0.0794(2) 0.81461(15) 0.051 Uiso 1 calc R .
C32 C 1.4655(3) 0.1067(2) 0.74983(15) 0.0431(11) Uani 1 d . .
H32 H 1.5071(3) 0.1434(2) 0.76208(15) 0.052 Uiso 1 calc R .
C33 C 1.4560(2) 0.0907(2) 0.70064(15) 0.0393(10) Uani 1 d . .
H33 H 1.4905(2) 0.1170(2) 0.67943(15) 0.047 Uiso 1 calc R .
C34 C 1.3946(2) 0.0349(2) 0.68220(14) 0.0314(9) Uani 1 d . .
H34 H 1.3891(2) 0.0238(2) 0.64883(14) 0.038 Uiso 1 calc R .
P2 P 1.44540(6) -0.18317(5) 0.67078(3) 0.0254(2) Uani 1 d . .
O3 O 1.3330(2) -0.30039(12) 0.68286(9) 0.0389(7) Uani 1 d . .
O4 O 1.35513(14) -0.19486(12) 0.75726(8) 0.0287(6) Uani 1 d . .
C35 C 1.4571(2) -0.2679(2) 0.63749(13) 0.0260(9) Uani 1 d . .
C36 C 1.3908(2) -0.3202(2) 0.65016(14) 0.0338(10) Uani 1 d . .
C37 C 1.3906(2) -0.3917(2) 0.62786(14) 0.0338(10) Uani 1 d . .
C38 C 1.4572(2) -0.4053(2) 0.59594(13) 0.0315(9) Uani 1 d . .
H38 H 1.4577(2) -0.4523(2) 0.58157(13) 0.038 Uiso 1 calc R .
C39 C 1.5245(2) -0.3536(2) 0.58344(12) 0.0270(9) Uani 1 d . .
C40 C 1.5227(2) -0.2842(2) 0.60515(12) 0.0243(8) Uani 1 d . .
H40 H 1.5658(2) -0.2481(2) 0.59809(12) 0.029 Uiso 1 calc R .
C41 C 1.3160(3) -0.4497(2) 0.6377(2) 0.0527(12) Uani 1 d . .
C42 C 1.3240(3) -0.5213(2) 0.6077(2) 0.0669(15) Uani 1 d . .
H42A H 1.3180(3) -0.5094(2) 0.5734(2) 0.100 Uiso 1 calc R .
H42B H 1.2754(3) -0.5553(2) 0.6145(2) 0.100 Uiso 1 calc R .
H42C H 1.3834(3) -0.5441(2) 0.6166(2) 0.100 Uiso 1 calc R .
C43 C 1.2196(3) -0.4165(2) 0.6221(2) 0.081(2) Uani 1 d . .
H43A H 1.2153(3) -0.4037(2) 0.5879(2) 0.122 Uiso 1 calc R .
H43B H 1.2108(3) -0.3725(2) 0.6412(2) 0.122 Uiso 1 calc R .
H43C H 1.1725(3) -0.4525(2) 0.6276(2) 0.122 Uiso 1 calc R .
C44 C 1.3257(3) -0.4709(2) 0.6921(2) 0.079(2) Uani 1 d . .
H44A H 1.3209(3) -0.4268(2) 0.7116(2) 0.119 Uiso 1 calc R .
H44B H 1.3852(3) -0.4940(2) 0.7004(2) 0.119 Uiso 1 calc R .
H44C H 1.2771(3) -0.5052(2) 0.6983(2) 0.119 Uiso 1 calc R .
C45 C 1.5927(2) -0.3752(2) 0.54675(14) 0.0344(10) Uani 1 d . .
C46 C 1.6587(3) -0.3116(2) 0.5374(2) 0.0538(12) Uani 1 d . .
H46A H 1.7004(3) -0.3274(2) 0.5141(2) 0.081 Uiso 1 calc R .
H46B H 1.6940(3) -0.2979(2) 0.5676(2) 0.081 Uiso 1 calc R .
H46C H 1.6234(3) -0.2693(2) 0.5245(2) 0.081 Uiso 1 calc R .
C47 C 1.5371(3) -0.3934(2) 0.49726(14) 0.0519(12) Uani 1 d . .
H47A H 1.5793(3) -0.4071(2) 0.47373(14) 0.078 Uiso 1 calc R .
H47B H 1.5019(3) -0.3503(2) 0.48567(14) 0.078 Uiso 1 calc R .
H47C H 1.4953(3) -0.4341(2) 0.50151(14) 0.078 Uiso 1 calc R .
C48 C 1.6487(3) -0.4438(2) 0.5648(2) 0.0519(12) Uani 1 d . .
H48A H 1.6914(3) -0.4568(2) 0.5414(2) 0.078 Uiso 1 calc R .
H48B H 1.6071(3) -0.4848(2) 0.5685(2) 0.078 Uiso 1 calc R .
H48C H 1.6828(3) -0.4330(2) 0.5959(2) 0.078 Uiso 1 calc R .
C49 C 1.5063(2) -0.1927(2) 0.73038(12) 0.0246(8) Uani 1 d . .
C50 C 1.4478(2) -0.2011(2) 0.76819(13) 0.0285(9) Uani 1 d . .
C51 C 1.4895(2) -0.2179(2) 0.81628(13) 0.0299(9) Uani 1 d . .
C52 C 1.5863(2) -0.2244(2) 0.82201(14) 0.0332(9) Uani 1 d . .
H52 H 1.6140(2) -0.2342(2) 0.85350(14) 0.040 Uiso 1 calc R .
C53 C 1.6454(2) -0.2176(2) 0.78465(13) 0.0297(9) Uani 1 d . .
C54 C 1.6036(2) -0.2028(2) 0.73843(13) 0.0288(9) Uani 1 d . .
H54 H 1.6397(2) -0.1993(2) 0.71217(13) 0.035 Uiso 1 calc R .
C55 C 1.4320(2) -0.2275(2) 0.86045(13) 0.0347(10) Uani 1 d . .
C56 C 1.3472(2) -0.2784(2) 0.84786(14) 0.0410(10) Uani 1 d . .
H56A H 1.3678(2) -0.3266(2) 0.83812(14) 0.061 Uiso 1 calc R .
H56B H 1.3074(2) -0.2568(2) 0.82142(14) 0.061 Uiso 1 calc R .
H56C H 1.3133(2) -0.2836(2) 0.87619(14) 0.061 Uiso 1 calc R .
C57 C 1.4001(3) -0.1500(2) 0.87614(14) 0.0431(11) Uani 1 d . .
H57A H 1.4536(3) -0.1187(2) 0.88390(14) 0.065 Uiso 1 calc R .
H57B H 1.3664(3) -0.1548(2) 0.90455(14) 0.065 Uiso 1 calc R .
H57C H 1.3605(3) -0.1280(2) 0.84978(14) 0.065 Uiso 1 calc R .
C58 C 1.4901(3) -0.2632(2) 0.90523(14) 0.0472(11) Uani 1 d . .
H58A H 1.5109(3) -0.3119(2) 0.89640(14) 0.071 Uiso 1 calc R .
H58B H 1.4523(3) -0.2676(2) 0.93207(14) 0.071 Uiso 1 calc R .
H58C H 1.5431(3) -0.2323(2) 0.91490(14) 0.071 Uiso 1 calc R .
C59 C 1.7509(2) -0.2317(2) 0.79239(14) 0.0369(10) Uani 1 d . .
C60 C 1.8017(3) -0.1725(2) 0.7655(2) 0.0510(12) Uani 1 d . .
H60A H 1.7894(3) -0.1242(2) 0.7786(2) 0.077 Uiso 1 calc R .
H60B H 1.7804(3) -0.1738(2) 0.7312(2) 0.077 Uiso 1 calc R .
H60C H 1.8675(3) -0.1821(2) 0.7698(2) 0.077 Uiso 1 calc R .
C61 C 1.7873(3) -0.2290(3) 0.8468(2) 0.070(2) Uani 1 d . .
H61A H 1.7560(3) -0.2661(3) 0.8645(2) 0.105 Uiso 1 calc R .
H61B H 1.7758(3) -0.1805(3) 0.8598(2) 0.105 Uiso 1 calc R .
H61C H 1.8531(3) -0.2388(3) 0.8503(2) 0.105 Uiso 1 calc R .
C62 C 1.7714(3) -0.3078(2) 0.7710(2) 0.080(2) Uani 1 d . .
H62A H 1.7397(3) -0.3458(2) 0.7876(2) 0.121 Uiso 1 calc R .
H62B H 1.8373(3) -0.3169(2) 0.7753(2) 0.121 Uiso 1 calc R .
H62C H 1.7502(3) -0.3085(2) 0.7366(2) 0.121 Uiso 1 calc R .
C63 C 1.4966(2) -0.1102(2) 0.63693(12) 0.0249(8) Uani 1 d . .
C64 C 1.5661(2) -0.0627(2) 0.65784(14) 0.0304(9) Uani 1 d . .
H64 H 1.5891(2) -0.0686(2) 0.69058(14) 0.036 Uiso 1 calc R .
C65 C 1.6008(2) -0.0070(2) 0.62997(15) 0.0394(10) Uani 1 d . .
H65 H 1.6489(2) 0.0234(2) 0.64358(15) 0.047 Uiso 1 calc R .
C66 C 1.5648(3) 0.0037(2) 0.5824(2) 0.0579(13) Uani 1 d . .
H66 H 1.5872(3) 0.0422(2) 0.5640(2) 0.069 Uiso 1 calc R .
C67 C 1.4954(3) -0.0423(3) 0.5618(2) 0.0618(14) Uani 1 d . .
H67 H 1.4707(3) -0.0344(3) 0.5295(2) 0.074 Uiso 1 calc R .
C68 C 1.4625(3) -0.0994(2) 0.58811(14) 0.0406(10) Uani 1 d . .
H68 H 1.4171(3) -0.1313(2) 0.57340(14) 0.049 Uiso 1 calc R .
O70X O 1.0158(6) -0.2577(5) 0.6837(3) 0.093(3) Uiso 0.46 d PD 1
C71X C 0.9825(17) -0.3221(10) 0.6544(10) 0.535(38) Uiso 0.46 d PD 1
H71A H 0.9614(17) -0.3594(10) 0.6765(10) 0.642 Uiso 0.46 calc PR 1
H71B H 1.0349(17) -0.3432(10) 0.6396(10) 0.642 Uiso 0.46 calc PR 1
C72X C 0.9025(9) -0.3083(7) 0.6128(5) 0.096(4) Uiso 0.46 d PD 1
H72A H 0.9244(9) -0.3079(7) 0.5804(5) 0.115 Uiso 0.46 calc PR 1
H72B H 0.8518(9) -0.3437(7) 0.6137(5) 0.115 Uiso 0.46 calc PR 1
O70Y O 1.0332(4) -0.2585(3) 0.6577(2) 0.051(2) Uiso 0.54 d P 2
C71Y C 0.9860(4) -0.3291(4) 0.6498(3) 0.036(2) Uiso 0.54 d P 2
H71C H 1.0008(4) -0.3617(4) 0.6778(3) 0.044 Uiso 0.54 calc PR 2
H71D H 1.0053(4) -0.3533(4) 0.6207(3) 0.044 Uiso 0.54 calc PR 2
C72Y C 0.8833(8) -0.3129(7) 0.6433(5) 0.103(4) Uiso 0.54 d P 2
H72C H 0.8523(8) -0.3437(7) 0.6174(5) 0.123 Uiso 0.54 calc PR 2
H72D H 0.8551(8) -0.3220(7) 0.6735(5) 0.123 Uiso 0.54 calc PR 2
C73 C 0.8774(4) -0.2319(3) 0.6296(3) 0.115(2) Uani 1 d . .
H73A H 0.8324(4) -0.2348(3) 0.6536(3) 0.138 Uiso 1 calc R 1
H73B H 0.8516(4) -0.2018(3) 0.6021(3) 0.138 Uiso 1 calc R 1
C74 C 0.9703(3) -0.1989(3) 0.6526(2) 0.102(2) Uani 1 d . .
H74A H 1.0092(3) -0.1844(3) 0.6272(2) 0.123 Uiso 1 calc R 1
H74B H 0.9591(3) -0.1552(3) 0.6722(2) 0.123 Uiso 1 calc R 1
C80 C 0.9605(3) 0.0264(3) 0.9896(2) 0.080(6) Uiso 0.25 d PR .
C81 C 0.9978(3) -0.4326(3) 0.5397(2) 0.109(8) Uiso 0.25 d PR .
C82 C 0.9180(3) -0.4157(3) 0.5088(2) 0.178(14) Uiso 0.25 d PR .
C83 C 0.9058(3) -0.0097(3) 0.9891(2) 0.120(9) Uiso 0.25 d PR .
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
O1 Co1 O4 178.30(10) . . ?
O1 Co1 O3 87.91(11) . . ?
O4 Co1 O3 91.32(10) . . ?
O1 Co1 O10 93.82(11) . . ?
O4 Co1 O10 84.57(11) . . ?
O3 Co1 O10 81.83(10) . . ?
O1 Co1 P2 93.79(8) . . ?
O4 Co1 P2 87.60(7) . . ?
O3 Co1 P2 82.07(7) . . ?
O10 Co1 P2 161.90(9) . . ?
O1 Co1 P1 86.08(8) . . ?
O4 Co1 P1 94.63(7) . . ?
O3 Co1 P1 173.56(8) . . ?
O10 Co1 P1 96.26(8) . . ?
P2 Co1 P1 100.62(4) . . ?
C2 P1 C29 108.9(2) . . ?
C2 P1 C15 108.2(2) . . ?
C29 P1 C15 103.5(2) . . ?
C2 P1 Co1 99.49(12) . . ?
C29 P1 Co1 121.80(11) . . ?
C15 P1 Co1 114.35(12) . . ?
C1 O1 Co1 120.4(2) . . ?
O1 C1 C6 120.4(3) . . ?
O1 C1 C2 120.2(3) . . ?
C6 C1 C2 119.4(4) . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 P1 127.1(3) . . ?
C1 C2 P1 111.6(3) . . ?
C4 C3 C2 120.8(4) . . ?
C3 C4 C5 116.2(4) . . ?
C3 C4 C11 122.1(3) . . ?
C5 C4 C11 121.7(3) . . ?
C6 C5 C4 126.3(4) . . ?
C5 C6 C1 115.9(4) . . ?
C5 C6 C7 122.2(4) . . ?
C1 C6 C7 121.9(4) . . ?
C8 C7 C6 109.4(3) . . ?
C8 C7 C9 110.1(4) . . ?
C6 C7 C9 110.7(3) . . ?
C8 C7 C10 108.2(3) . . ?
C6 C7 C10 111.5(4) . . ?
C9 C7 C10 106.9(4) . . ?
C4 C11 C12 115.5(4) . . ?
C4 C11 C14X 115.4(6) . . ?
C4 C11 C13X 106.1(5) . . ?
C14X C11 C13X 110.5(8) . . ?
C4 C11 C13 108.1(4) . . ?
C12 C11 C13 109.1(5) . . ?
C4 C11 C14 109.1(4) . . ?
C12 C11 C14 109.6(5) . . ?
C13 C11 C14 104.9(5) . . ?
C4 C11 C12X 108.5(4) . . ?
C14X C11 C12X 112.7(7) . . ?
C13X C11 C12X 102.7(6) . . ?
C20 C15 C16 118.9(3) . . ?
C20 C15 P1 119.2(3) . . ?
C16 C15 P1 121.9(2) . . ?
O2 C16 C15 122.5(3) . . ?
O2 C16 C17 115.6(3) . . ?
C15 C16 C17 121.8(3) . . ?
C16 C17 C18 115.8(3) . . ?
C16 C17 C21 122.0(3) . . ?
C18 C17 C21 122.1(3) . . ?
C19 C18 C17 124.3(3) . . ?
C18 C19 C20 117.3(3) . . ?
C18 C19 C25 122.9(3) . . ?
C20 C19 C25 119.8(3) . . ?
C19 C20 C15 121.9(4) . . ?
C23 C21 C17 112.6(3) . . ?
C23 C21 C22 107.5(3) . . ?
C17 C21 C22 110.6(3) . . ?
C23 C21 C24 106.0(3) . . ?
C17 C21 C24 109.7(3) . . ?
C22 C21 C24 110.4(3) . . ?
C27 C25 C28 111.4(4) . . ?
C28X C25 C27X 118.4(8) . . ?
C27 C25 C26 110.2(4) . . ?
C28 C25 C26 105.0(3) . . ?
C28X C25 C26X 108.1(9) . . ?
C27X C25 C26X 95.8(7) . . ?
C28X C25 C19 112.2(6) . . ?
C27 C25 C19 110.1(3) . . ?
C28 C25 C19 111.9(3) . . ?
C27X C25 C19 113.8(4) . . ?
C26 C25 C19 108.1(3) . . ?
C26X C25 C19 106.5(6) . . ?
C34 C29 C30 119.0(3) . . ?
C34 C29 P1 120.6(3) . . ?
C30 C29 P1 120.3(3) . . ?
C31 C30 C29 120.0(4) . . ?
C30 C31 C32 120.6(4) . . ?
C33 C32 C31 119.8(4) . . ?
C32 C33 C34 120.3(4) . . ?
C29 C34 C33 120.3(3) . . ?
C49 P2 C35 108.8(2) . . ?
C49 P2 C63 110.4(2) . . ?
C35 P2 C63 106.9(2) . . ?
C49 P2 Co1 99.52(12) . . ?
C35 P2 Co1 100.46(11) . . ?
C63 P2 Co1 129.34(11) . . ?
C36 O3 Co1 117.9(2) . . ?
C50 O4 Co1 119.0(2) . . ?
C40 C35 C36 122.7(3) . . ?
C40 C35 P2 127.4(3) . . ?
C36 C35 P2 109.8(3) . . ?
O3 C36 C35 118.4(3) . . ?
O3 C36 C37 123.7(3) . . ?
C35 C36 C37 117.9(3) . . ?
C38 C37 C36 117.2(3) . . ?
C38 C37 C41 122.3(3) . . ?
C36 C37 C41 120.4(3) . . ?
C37 C38 C39 125.2(3) . . ?
C40 C39 C38 116.5(3) . . ?
C40 C39 C45 123.6(3) . . ?
C38 C39 C45 119.9(3) . . ?
C39 C40 C35 120.4(3) . . ?
C44 C41 C42 107.9(4) . . ?
C44 C41 C43 111.1(4) . . ?
C42 C41 C43 106.9(3) . . ?
C44 C41 C37 109.8(3) . . ?
C42 C41 C37 112.4(3) . . ?
C43 C41 C37 108.7(3) . . ?
C39 C45 C46 112.1(3) . . ?
C39 C45 C48 110.3(3) . . ?
C46 C45 C48 109.7(3) . . ?
C39 C45 C47 108.6(3) . . ?
C46 C45 C47 106.9(3) . . ?
C48 C45 C47 109.1(3) . . ?
C50 C49 C54 122.1(3) . . ?
C50 C49 P2 113.9(2) . . ?
C54 C49 P2 123.3(3) . . ?
O4 C50 C49 118.9(3) . . ?
O4 C50 C51 122.9(3) . . ?
C49 C50 C51 118.2(3) . . ?
C52 C51 C50 116.7(3) . . ?
C52 C51 C55 120.8(3) . . ?
C50 C51 C55 122.5(3) . . ?
C51 C52 C53 125.8(3) . . ?
C54 C53 C52 116.5(3) . . ?
C54 C53 C59 119.9(3) . . ?
C52 C53 C59 123.4(3) . . ?
C53 C54 C49 120.6(3) . . ?
C57 C55 C56 110.2(3) . . ?
C57 C55 C51 108.5(3) . . ?
C56 C55 C51 111.6(3) . . ?
C57 C55 C58 107.8(3) . . ?
C56 C55 C58 106.8(3) . . ?
C51 C55 C58 112.0(3) . . ?
C60 C59 C62 108.5(4) . . ?
C60 C59 C61 108.2(3) . . ?
C62 C59 C61 109.9(4) . . ?
C60 C59 C53 109.7(3) . . ?
C62 C59 C53 108.8(3) . . ?
C61 C59 C53 111.7(3) . . ?
C68 C63 C64 118.8(3) . . ?
C68 C63 P2 118.0(3) . . ?
C64 C63 P2 123.1(3) . . ?
C65 C64 C63 120.0(3) . . ?
C66 C65 C64 120.2(3) . . ?
C65 C66 C67 120.1(4) . . ?
C68 C67 C66 120.6(4) . . ?
C67 C68 C63 120.2(3) . . ?
C71X O70X C74 98.3(10) . . ?
O70X C71X C72X 117.2(13) . . ?
C73 C72X C71X 95.9(10) . . ?
C74 O70Y C71Y 111.2(5) . . ?
O70Y C71Y C72Y 107.1(7) . . ?
C73 C72Y C71Y 104.3(8) . . ?
C72Y C73 C74 104.1(6) . . ?
C72X C73 C74 104.4(6) . . ?
O70Y C74 C73 106.1(5) . . ?
O70X C74 C73 106.4(5) . . ?
C83 C80 C81 140.1(5) . 2_756 ?
C83 C80 C80 99.2(4) . 3_757 ?
C81 C80 C80 102.0(7) 2_756 3_757 ?
C83 C80 C83 129.7(3) . 3_757 ?
C81 C80 C83 76.5(5) 2_756 3_757 ?
C80 C80 C83 30.5(2) 3_757 3_757 ?
C83 C80 C82 171.41(14) . 2_756 ?
C81 C80 C82 42.6(3) 2_756 2_756 ?
C80 C80 C82 72.6(5) 3_757 2_756 ?
C83 C80 C82 42.2(3) 3_757 2_756 ?
C80 C81 C82 99.0(5) 2_746 . ?
C81 C82 C83 95.09(12) . 4 ?
C81 C82 C80 38.4(3) . 2_746 ?
C83 C82 C80 67.1(2) 4 2_746 ?
C80 C83 C82 120.93(8) . 4_556 ?
C80 C83 C80 50.3(3) . 3_757 ?
C82 C83 C80 70.8(3) 4_556 3_757 ?
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 O1 1.898(2) . ?
Co1 O4 1.922(2) . ?
Co1 O3 1.955(2) . ?
Co1 O10 2.049(3) . ?
Co1 P2 2.1416(10) . ?
Co1 P1 2.1849(11) . ?
P1 C2 1.789(4) . ?
P1 C29 1.819(3) . ?
P1 C15 1.830(4) . ?
O1 C1 1.332(4) . ?
O2 C16 1.378(4) . ?
C1 C6 1.419(5) . ?
C1 C2 1.419(5) . ?
C2 C3 1.392(5) . ?
C3 C4 1.390(5) . ?
C4 C5 1.401(5) . ?
C4 C11 1.530(6) . ?
C5 C6 1.388(6) . ?
C6 C7 1.532(5) . ?
C7 C8 1.529(6) . ?
C7 C9 1.540(5) . ?
C7 C10 1.549(6) . ?
C11 C12 1.536(5) . ?
C11 C14X 1.537(5) . ?
C11 C13X 1.546(5) . ?
C11 C13 1.547(5) . ?
C11 C14 1.550(4) . ?
C11 C12X 1.550(5) . ?
C15 C20 1.394(4) . ?
C15 C16 1.397(5) . ?
C16 C17 1.404(5) . ?
C17 C18 1.408(5) . ?
C17 C21 1.526(5) . ?
C18 C19 1.381(5) . ?
C19 C20 1.385(5) . ?
C19 C25 1.545(5) . ?
C21 C23 1.523(5) . ?
C21 C22 1.536(5) . ?
C21 C24 1.546(5) . ?
C25 C28X 1.518(5) . ?
C25 C27 1.519(4) . ?
C25 C28 1.528(4) . ?
C25 C27X 1.530(5) . ?
C25 C26 1.531(4) . ?
C25 C26X 1.532(5) . ?
C29 C34 1.380(5) . ?
C29 C30 1.403(5) . ?
C30 C31 1.376(5) . ?
C31 C32 1.384(5) . ?
C32 C33 1.369(5) . ?
C33 C34 1.395(5) . ?
P2 C49 1.783(3) . ?
P2 C35 1.786(3) . ?
P2 C63 1.801(3) . ?
O3 C36 1.329(4) . ?
O4 C50 1.346(4) . ?
C35 C40 1.388(5) . ?
C35 C36 1.406(5) . ?
C36 C37 1.420(5) . ?
C37 C38 1.382(5) . ?
C37 C41 1.538(5) . ?
C38 C39 1.407(5) . ?
C39 C40 1.379(5) . ?
C39 C45 1.523(5) . ?
C41 C44 1.528(6) . ?
C41 C42 1.531(5) . ?
C41 C43 1.533(6) . ?
C45 C46 1.524(5) . ?
C45 C48 1.526(5) . ?
C45 C47 1.539(5) . ?
C49 C50 1.405(5) . ?
C49 C54 1.410(4) . ?
C50 C51 1.424(5) . ?
C51 C52 1.395(5) . ?
C51 C55 1.540(5) . ?
C52 C53 1.399(5) . ?
C53 C54 1.372(5) . ?
C53 C59 1.537(5) . ?
C55 C57 1.537(5) . ?
C55 C56 1.538(5) . ?
C55 C58 1.553(5) . ?
C59 C60 1.520(5) . ?
C59 C62 1.523(5) . ?
C59 C61 1.530(5) . ?
C63 C68 1.391(5) . ?
C63 C64 1.395(4) . ?
C64 C65 1.379(5) . ?
C65 C66 1.366(5) . ?
C66 C67 1.375(5) . ?
C67 C68 1.363(5) . ?
O70X C71X 1.458(10) . ?
O70X C74 1.468(9) . ?
C71X C72X 1.560(10) . ?
C72X C73 1.499(14) . ?
O70Y C74 1.399(7) . ?
O70Y C71Y 1.443(8) . ?
C71Y C72Y 1.504(12) . ?
C72Y C73 1.499(12) . ?
C73 C74 1.542(7) . ?
C80 C83 1.02 . ?
C80 C81 1.279(10) 2_756 ?
C80 C80 1.545(10) 3_757 ?
C80 C83 1.982(10) 3_757 ?
C80 C82 2.033(9) 2_756 ?
C81 C80 1.279(10) 2_746 ?
C81 C82 1.39 . ?
C82 C83 1.445(10) 4 ?
C82 C80 2.033(9) 2_746 ?
C83 C82 1.445(10) 4_556 ?
C83 C80 1.982(10) 3_757 ?
