#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:13:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179804 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/00/7010067.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_7010067
loop_
_publ_author_name
'Reina, Roser'
'Riba, Olga'
'Rossell, Oriol'
'Seco, Miquel'
'de Montauzon, Dominique'
'Pellinghelli, Maria Angela'
'Tiripicchio, Antonio'
'Font-Bardía, Mercè'
'Solans, Xavier'
_publ_section_title
;
 Mixed cobalt/gold clusters based on octahedral or prismatic Co6C
 skeletons
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4464
_journal_paper_doi               10.1039/b005651k
_journal_year                    2000
_chemical_formula_sum            'C40 H35 Au Co6 N O13 P'
_chemical_formula_weight         1319.21
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.44(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.630(6)
_cell_length_b                   22.128(7)
_cell_length_c                   21.598(8)
_cell_measurement_temperature    293(2)
_cell_volume                     4582(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_sigmaI/netI    0.1888
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13689
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    5.404
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2568
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.146
_refine_ls_extinction_expression Fc
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         13297
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      0.838
_refine_ls_R_factor_all          0.1933
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0607P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1400
_reflns_number_gt                5305
_reflns_number_total             13297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b005651k.txt
_cod_data_source_block           msdc2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0607P)^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^)+(0.0607P)^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_database_code               7010067
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_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.35716(3) 0.404931(15) 0.208346(16) 0.05798(12) Uani 1 d . . .
Co1 Co 0.30539(10) 0.39148(4) 0.32825(5) 0.0515(3) Uani 1 d . . .
Co2 Co 0.55976(11) 0.43549(5) 0.30826(5) 0.0536(3) Uani 1 d . . .
Co3 Co 0.49681(10) 0.31545(4) 0.26777(5) 0.0496(3) Uani 1 d . . .
Co4 Co 0.49515(11) 0.40597(5) 0.41453(5) 0.0617(3) Uani 1 d . . .
Co5 Co 0.67703(10) 0.34265(5) 0.35373(5) 0.0577(3) Uani 1 d . . .
Co6 Co 0.43204(11) 0.29405(5) 0.37614(6) 0.0594(3) Uani 1 d . . .
O1 O 0.2194(8) 0.4360(4) 0.4531(4) 0.108(3) Uani 1 d D . .
C1 C 0.3092(10) 0.4213(4) 0.4238(5) 0.077(3) Uani 1 d D . .
O2 O 0.6013(9) 0.5282(4) 0.4039(4) 0.134(3) Uani 1 d D . .
C2 C 0.5639(10) 0.4810(4) 0.3840(5) 0.089(3) Uani 1 d D . .
O3 O 0.8614(8) 0.4348(3) 0.3063(4) 0.108(3) Uani 1 d D . .
C3 C 0.7511(9) 0.4158(4) 0.3175(5) 0.073(3) Uani 1 d D . .
O4 O 0.7762(7) 0.2647(3) 0.2592(4) 0.094(2) Uani 1 d D . .
C4 C 0.6973(9) 0.2940(4) 0.2822(4) 0.067(3) Uani 1 d D . .
O5 O 0.4042(8) 0.1925(3) 0.2869(4) 0.113(3) Uani 1 d D . .
C5 C 0.4304(9) 0.2432(4) 0.3015(5) 0.080(3) Uani 1 d D . .
O6 O 0.0532(8) 0.3171(4) 0.3157(4) 0.116(3) Uani 1 d D . .
C6 C 0.1543(9) 0.3459(4) 0.3228(5) 0.071(3) Uani 1 d D . .
O7 O 0.1708(8) 0.5051(4) 0.2890(4) 0.114(3) Uani 1 d D . .
C7 C 0.2289(10) 0.4595(4) 0.3006(5) 0.082(3) Uani 1 d D . .
O8 O 0.6176(9) 0.5352(4) 0.2284(4) 0.135(3) Uani 1 d D . .
C8 C 0.5815(11) 0.4951(5) 0.2584(5) 0.092(3) Uani 1 d D . .
C9 C 0.4857(10) 0.2956(4) 0.1917(5) 0.078(3) Uani 1 d D . .
O9 O 0.4935(8) 0.2786(3) 0.1404(4) 0.098(2) Uani 1 d D . .
O10 O 0.6377(9) 0.4115(5) 0.5388(4) 0.136(3) Uani 1 d D . .
C10 C 0.5735(11) 0.4080(5) 0.4910(5) 0.094(3) Uani 1 d D . .
O11 O 0.9202(8) 0.3144(4) 0.4382(4) 0.122(3) Uani 1 d D . .
C11 C 0.8259(10) 0.3273(5) 0.4035(5) 0.084(3) Uani 1 d D . .
O12 O 0.6321(9) 0.2498(4) 0.4738(4) 0.131(3) Uani 1 d D . .
C12 C 0.5624(10) 0.2708(4) 0.4324(5) 0.083(3) Uani 1 d D . .
O13 O 0.2044(8) 0.2317(4) 0.4288(4) 0.126(3) Uani 1 d D . .
C13 C 0.2961(10) 0.2565(4) 0.4088(5) 0.082(3) Uani 1 d D . .
C14 C 0.4891(7) 0.3647(3) 0.3370(4) 0.0476(19) Uani 1 d . . .
P P 0.2243(2) 0.44521(9) 0.12362(10) 0.0506(5) Uani 1 d . . .
C15 C 0.1746(8) 0.5239(3) 0.1331(4) 0.052(2) Uani 1 d . . .
C16 C 0.2690(9) 0.5636(4) 0.1589(5) 0.075(3) Uani 1 d . . .
H16 H 0.3581 0.5500 0.1724 0.221(13) Uiso 1 calc R . .
C17 C 0.2375(10) 0.6238(4) 0.1658(5) 0.083(3) Uani 1 d . . .
H17 H 0.3049 0.6505 0.1833 0.221(13) Uiso 1 calc R . .
C18 C 0.1051(12) 0.6440(4) 0.1467(5) 0.089(3) Uani 1 d . . .
H18 H 0.0826 0.6847 0.1500 0.221(13) Uiso 1 calc R . .
C19 C 0.0127(11) 0.6057(5) 0.1241(5) 0.091(3) Uani 1 d . . .
H19 H -0.0772 0.6194 0.1124 0.221(13) Uiso 1 calc R . .
C20 C 0.0419(9) 0.5444(4) 0.1164(5) 0.087(3) Uani 1 d . . .
H20 H -0.0274 0.5180 0.1003 0.221(13) Uiso 1 calc R . .
C21 C 0.0585(8) 0.4047(3) 0.1088(4) 0.0512(19) Uani 1 d . . .
C22 C -0.0294(10) 0.4025(4) 0.1554(5) 0.080(3) Uani 1 d . . .
H22 H -0.0035 0.4206 0.1937 0.221(13) Uiso 1 calc R . .
C23 C -0.1595(9) 0.3726(5) 0.1449(5) 0.078(3) Uani 1 d . . .
H23 H -0.2200 0.3706 0.1759 0.221(13) Uiso 1 calc R . .
C24 C -0.1937(11) 0.3471(4) 0.0885(6) 0.093(4) Uani 1 d . . .
H24 H -0.2775 0.3262 0.0814 0.221(13) Uiso 1 calc R . .
C25 C -0.1108(10) 0.3511(5) 0.0433(5) 0.085(3) Uani 1 d . . .
H25 H -0.1398 0.3346 0.0047 0.221(13) Uiso 1 calc R . .
C26 C 0.0215(9) 0.3800(4) 0.0522(4) 0.071(3) Uani 1 d . . .
H26 H 0.0802 0.3818 0.0205 0.221(13) Uiso 1 calc R . .
C27 C 0.2977(8) 0.4439(4) 0.0524(4) 0.061(2) Uani 1 d . . .
C28 C 0.2725(9) 0.4862(4) 0.0043(4) 0.062(2) Uani 1 d . . .
H28 H 0.2174 0.5195 0.0116 0.221(13) Uiso 1 calc R . .
C29 C 0.3226(10) 0.4821(5) -0.0519(5) 0.083(3) Uani 1 d . . .
H29 H 0.3008 0.5118 -0.0817 0.221(13) Uiso 1 calc R . .
C30 C 0.4071(11) 0.4335(6) -0.0653(5) 0.085(3) Uani 1 d . . .
H30 H 0.4421 0.4310 -0.1039 0.221(13) Uiso 1 calc R . .
C31 C 0.4388(13) 0.3892(5) -0.0216(7) 0.108(4) Uani 1 d . . .
H31 H 0.4911 0.3556 -0.0306 0.221(13) Uiso 1 calc R . .
C32 C 0.3905(10) 0.3962(4) 0.0362(6) 0.090(3) Uani 1 d . . .
H32 H 0.4196 0.3682 0.0668 0.221(13) Uiso 1 calc R . .
N N 1.0529(7) 0.3476(3) 0.6275(3) 0.069(2) Uani 1 d D . .
C33 C 0.9079(11) 0.3276(6) 0.6113(7) 0.153(4) Uani 1 d DU . .
H33 H 0.9091 0.2840 0.6066 0.221(13) Uiso 1 calc R . .
H33A H 0.8767 0.3445 0.5709 0.221(13) Uiso 1 calc R . .
C34 C 0.8014(12) 0.3426(6) 0.6543(7) 0.153(4) Uani 1 d DU . .
H34 H 0.7124 0.3272 0.6377 0.221(13) Uiso 1 calc R . .
H34A H 0.7958 0.3856 0.6587 0.221(13) Uiso 1 calc R . .
H34B H 0.8272 0.3246 0.6942 0.221(13) Uiso 1 calc R . .
C35 C 1.1395(12) 0.3238(6) 0.5791(6) 0.158(4) Uani 1 d DU . .
H35 H 1.1302 0.2802 0.5791 0.221(13) Uiso 1 calc R . .
H35A H 1.0975 0.3380 0.5392 0.221(13) Uiso 1 calc R . .
C36 C 1.2838(12) 0.3370(6) 0.5818(7) 0.158(4) Uani 1 d DU . .
H36 H 1.3220 0.3196 0.5465 0.221(13) Uiso 1 calc R . .
H36A H 1.3303 0.3204 0.6193 0.221(13) Uiso 1 calc R . .
H36B H 1.2969 0.3800 0.5816 0.221(13) Uiso 1 calc R . .
C37 C 1.1079(14) 0.3224(6) 0.6882(6) 0.180(5) Uani 1 d DU . .
H37 H 1.0492 0.3348 0.7201 0.221(13) Uiso 1 calc R . .
H37A H 1.2014 0.3375 0.6996 0.221(13) Uiso 1 calc R . .
C38 C 1.1104(15) 0.2491(6) 0.6835(8) 0.180(5) Uani 1 d DU . .
H38 H 1.1459 0.2325 0.7229 0.221(13) Uiso 1 calc R . .
H38A H 1.1694 0.2372 0.6522 0.221(13) Uiso 1 calc R . .
H38B H 1.0175 0.2345 0.6725 0.221(13) Uiso 1 calc R . .
C39 C 1.0641(13) 0.4136(4) 0.6289(6) 0.143(4) Uani 1 d DU . .
H39 H 1.0177 0.4273 0.6644 0.221(13) Uiso 1 calc R . .
H39A H 1.1623 0.4232 0.6379 0.221(13) Uiso 1 calc R . .
C40 C 1.0125(14) 0.4506(5) 0.5767(7) 0.143(4) Uani 1 d DU . .
H40 H 1.0319 0.4924 0.5861 0.221(13) Uiso 1 calc R . .
H40A H 0.9136 0.4450 0.5684 0.221(13) Uiso 1 calc R . .
H40B H 1.0577 0.4391 0.5407 0.221(13) Uiso 1 calc R . .
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'
N N 0.0061 0.0033 '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'
Au Au -2.0133 8.8022 '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
P Au Co3 152.60(6) . . ?
P Au Co1 131.58(7) . . ?
Co3 Au Co1 65.50(4) . . ?
P Au Co2 142.78(6) . . ?
Co3 Au Co2 62.09(4) . . ?
Co1 Au Co2 58.35(4) . . ?
C7 Co1 C6 98.7(4) . . ?
C7 Co1 C14 132.3(4) . . ?
C6 Co1 C14 126.5(4) . . ?
C7 Co1 C1 91.8(4) . . ?
C6 Co1 C1 100.2(4) . . ?
C14 Co1 C1 94.0(3) . . ?
C7 Co1 Co4 113.4(3) . . ?
C6 Co1 Co4 131.4(3) . . ?
C14 Co1 Co4 49.0(2) . . ?
C1 Co1 Co4 46.1(3) . . ?
C7 Co1 Co6 175.7(3) . . ?
C6 Co1 Co6 84.7(3) . . ?
C14 Co1 Co6 45.5(2) . . ?
C1 Co1 Co6 84.8(3) . . ?
Co4 Co1 Co6 62.31(5) . . ?
C7 Co1 Au 71.8(4) . . ?
C6 Co1 Au 103.0(3) . . ?
C14 Co1 Au 82.7(2) . . ?
C1 Co1 Au 153.3(3) . . ?
Co4 Co1 Au 120.78(6) . . ?
Co6 Co1 Au 110.21(5) . . ?
C7 Co1 Co2 89.7(3) . . ?
C6 Co1 Co2 161.3(3) . . ?
C14 Co1 Co2 42.6(2) . . ?
C1 Co1 Co2 96.2(3) . . ?
Co4 Co1 Co2 57.68(5) . . ?
Co6 Co1 Co2 87.98(5) . . ?
Au Co1 Co2 63.60(4) . . ?
C7 Co1 Co3 127.5(4) . . ?
C6 Co1 Co3 101.2(3) . . ?
C14 Co1 Co3 38.8(2) . . ?
C1 Co1 Co3 130.8(3) . . ?
Co4 Co1 Co3 87.66(6) . . ?
Co6 Co1 Co3 53.99(4) . . ?
Au Co1 Co3 56.51(4) . . ?
Co2 Co1 Co3 60.86(5) . . ?
C8 Co2 C14 158.6(4) . . ?
C8 Co2 C3 93.9(5) . . ?
C14 Co2 C3 99.0(3) . . ?
C8 Co2 C2 97.8(5) . . ?
C14 Co2 C2 97.9(4) . . ?
C3 Co2 C2 95.1(4) . . ?
C8 Co2 Co5 142.7(4) . . ?
C14 Co2 Co5 48.3(2) . . ?
C3 Co2 Co5 50.8(3) . . ?
C2 Co2 Co5 97.2(3) . . ?
C8 Co2 Co4 145.1(4) . . ?
C14 Co2 Co4 48.8(2) . . ?
C3 Co2 Co4 99.6(3) . . ?
C2 Co2 Co4 49.2(3) . . ?
Co5 Co2 Co4 64.57(5) . . ?
C8 Co2 Co1 122.6(3) . . ?
C14 Co2 Co1 43.2(2) . . ?
C3 Co2 Co1 142.1(3) . . ?
C2 Co2 Co1 89.9(3) . . ?
Co5 Co2 Co1 91.36(6) . . ?
Co4 Co2 Co1 57.08(5) . . ?
C8 Co2 Co3 123.8(4) . . ?
C14 Co2 Co3 39.9(2) . . ?
C3 Co2 Co3 89.7(3) . . ?
C2 Co2 Co3 137.7(3) . . ?
Co5 Co2 Co3 55.14(4) . . ?
Co4 Co2 Co3 88.52(5) . . ?
Co1 Co2 Co3 62.84(4) . . ?
C8 Co2 Au 79.9(3) . . ?
C14 Co2 Au 78.8(2) . . ?
C3 Co2 Au 128.1(3) . . ?
C2 Co2 Au 136.7(3) . . ?
Co5 Co2 Au 110.72(5) . . ?
Co4 Co2 Au 114.69(5) . . ?
Co1 Co2 Au 58.05(4) . . ?
Co3 Co2 Au 55.59(3) . . ?
C9 Co3 C14 158.3(4) . . ?
C9 Co3 C5 99.3(4) . . ?
C14 Co3 C5 98.4(4) . . ?
C9 Co3 C4 93.5(4) . . ?
C14 Co3 C4 97.3(3) . . ?
C5 Co3 C4 95.6(4) . . ?
C9 Co3 Co5 139.5(3) . . ?
C14 Co3 Co5 48.4(2) . . ?
C5 Co3 Co5 98.9(3) . . ?
C4 Co3 Co5 48.9(3) . . ?
C9 Co3 Co6 148.5(3) . . ?
C14 Co3 Co6 48.0(2) . . ?
C5 Co3 Co6 50.4(3) . . ?
C4 Co3 Co6 97.6(3) . . ?
Co5 Co3 Co6 64.55(5) . . ?
C9 Co3 Au 75.0(3) . . ?
C14 Co3 Au 84.0(2) . . ?
C5 Co3 Au 129.9(3) . . ?
C4 Co3 Au 134.0(3) . . ?
Co5 Co3 Au 117.71(5) . . ?
Co6 Co3 Au 115.46(5) . . ?
C9 Co3 Co2 122.1(3) . . ?
C14 Co3 Co2 39.5(2) . . ?
C5 Co3 Co2 137.8(3) . . ?
C4 Co3 Co2 89.9(3) . . ?
Co5 Co3 Co2 55.40(4) . . ?
Co6 Co3 Co2 87.38(5) . . ?
Au Co3 Co2 62.32(4) . . ?
C9 Co3 Co1 127.1(3) . . ?
C14 Co3 Co1 38.8(2) . . ?
C5 Co3 Co1 93.7(3) . . ?
C4 Co3 Co1 136.0(3) . . ?
Co5 Co3 Co1 87.23(6) . . ?
Co6 Co3 Co1 57.79(4) . . ?
Au Co3 Co1 57.99(4) . . ?
Co2 Co3 Co1 56.29(4) . . ?
C10 Co4 C1 103.2(5) . . ?
C10 Co4 C14 144.8(4) . . ?
C1 Co4 C14 103.5(4) . . ?
C10 Co4 C2 99.8(5) . . ?
C1 Co4 C2 104.2(4) . . ?
C14 Co4 C2 95.5(4) . . ?
C10 Co4 Co1 157.6(4) . . ?
C1 Co4 Co1 57.2(3) . . ?
C14 Co4 Co1 47.5(2) . . ?
C2 Co4 Co1 96.1(3) . . ?
C10 Co4 Co2 137.0(4) . . ?
C1 Co4 Co2 112.0(3) . . ?
C14 Co4 Co2 46.6(2) . . ?
C2 Co4 Co2 48.9(3) . . ?
Co1 Co4 Co2 65.24(5) . . ?
C10 Co4 Co6 112.5(4) . . ?
C1 Co4 Co6 90.6(3) . . ?
C14 Co4 Co6 45.0(2) . . ?
C2 Co4 Co6 140.4(3) . . ?
Co1 Co4 Co6 61.34(4) . . ?
Co2 Co4 Co6 91.50(5) . . ?
C10 Co4 Co5 103.4(4) . . ?
C1 Co4 Co5 146.3(3) . . ?
C14 Co4 Co5 44.4(2) . . ?
C2 Co4 Co5 91.2(3) . . ?
Co1 Co4 Co5 91.90(6) . . ?
Co2 Co4 Co5 57.34(5) . . ?
Co6 Co4 Co5 60.14(5) . . ?
C11 Co5 C14 153.2(4) . . ?
C11 Co5 C4 104.3(4) . . ?
C14 Co5 C4 99.3(4) . . ?
C11 Co5 C3 95.6(4) . . ?
C14 Co5 C3 95.1(3) . . ?
C4 Co5 C3 94.2(4) . . ?
C11 Co5 Co3 152.5(4) . . ?
C14 Co5 Co3 47.8(2) . . ?
C4 Co5 Co3 51.5(3) . . ?
C3 Co5 Co3 99.0(3) . . ?
C11 Co5 Co2 135.9(4) . . ?
C14 Co5 Co2 47.1(2) . . ?
C4 Co5 Co2 102.8(3) . . ?
C3 Co5 Co2 48.2(3) . . ?
Co3 Co5 Co2 69.46(5) . . ?
C11 Co5 Co6 119.9(4) . . ?
C14 Co5 Co6 44.7(2) . . ?
C4 Co5 Co6 94.6(3) . . ?
C3 Co5 Co6 139.8(3) . . ?
Co3 Co5 Co6 58.30(5) . . ?
Co2 Co5 Co6 91.61(5) . . ?
C11 Co5 Co4 109.7(4) . . ?
C14 Co5 Co4 45.2(2) . . ?
C4 Co5 Co4 144.4(3) . . ?
C3 Co5 Co4 92.5(3) . . ?
Co3 Co5 Co4 92.87(6) . . ?
Co2 Co5 Co4 58.09(5) . . ?
Co6 Co5 Co4 59.60(5) . . ?
C12 Co6 C13 95.5(4) . . ?
C12 Co6 C14 109.7(4) . . ?
C13 Co6 C14 146.5(4) . . ?
C12 Co6 C5 110.7(4) . . ?
C13 Co6 C5 96.4(4) . . ?
C14 Co6 C5 95.0(4) . . ?
C12 Co6 Co3 118.6(4) . . ?
C13 Co6 Co3 136.2(3) . . ?
C14 Co6 Co3 47.1(2) . . ?
C5 Co6 Co3 47.9(3) . . ?
C12 Co6 Co1 142.3(3) . . ?
C13 Co6 Co1 102.1(3) . . ?
C14 Co6 Co1 44.8(2) . . ?
C5 Co6 Co1 100.3(3) . . ?
Co3 Co6 Co1 68.22(5) . . ?
C12 Co6 Co4 85.9(3) . . ?
C13 Co6 Co4 118.2(4) . . ?
C14 Co6 Co4 45.6(2) . . ?
C5 Co6 Co4 140.5(3) . . ?
Co3 Co6 Co4 92.59(5) . . ?
Co1 Co6 Co4 56.35(5) . . ?
C12 Co6 Co5 69.9(3) . . ?
C13 Co6 Co5 165.2(3) . . ?
C14 Co6 Co5 44.4(2) . . ?
C5 Co6 Co5 91.2(3) . . ?
Co3 Co6 Co5 57.15(5) . . ?
Co1 Co6 Co5 89.05(5) . . ?
Co4 Co6 Co5 60.27(4) . . ?
O1 C1 Co4 152.1(9) . . ?
O1 C1 Co1 131.1(8) . . ?
Co4 C1 Co1 76.7(4) . . ?
O2 C2 Co2 139.6(10) . . ?
O2 C2 Co4 138.2(10) . . ?
Co2 C2 Co4 81.9(4) . . ?
O3 C3 Co2 141.2(8) . . ?
O3 C3 Co5 137.7(8) . . ?
Co2 C3 Co5 81.1(4) . . ?
O4 C4 Co5 142.4(8) . . ?
O4 C4 Co3 137.9(8) . . ?
Co5 C4 Co3 79.6(4) . . ?
O5 C5 Co3 140.2(10) . . ?
O5 C5 Co6 138.1(9) . . ?
Co3 C5 Co6 81.7(4) . . ?
O6 C6 Co1 176.0(9) . . ?
O7 C7 Co1 171.7(10) . . ?
O8 C8 Co2 169.5(10) . . ?
O9 C9 Co3 171.9(9) . . ?
O10 C10 Co4 172.7(11) . . ?
O11 C11 Co5 175.8(10) . . ?
O12 C12 Co6 168.8(9) . . ?
O13 C13 Co6 178.2(10) . . ?
Co2 C14 Co3 100.6(4) . . ?
Co2 C14 Co1 94.2(3) . . ?
Co3 C14 Co1 102.4(3) . . ?
Co2 C14 Co5 84.6(3) . . ?
Co3 C14 Co5 83.8(3) . . ?
Co1 C14 Co5 173.8(4) . . ?
Co2 C14 Co6 172.5(4) . . ?
Co3 C14 Co6 84.8(3) . . ?
Co1 C14 Co6 89.7(3) . . ?
Co5 C14 Co6 90.9(3) . . ?
Co2 C14 Co4 84.6(3) . . ?
Co3 C14 Co4 171.7(4) . . ?
Co1 C14 Co4 83.4(3) . . ?
Co5 C14 Co4 90.4(3) . . ?
Co6 C14 Co4 89.4(3) . . ?
C27 P C15 104.3(4) . . ?
C27 P C21 104.9(4) . . ?
C15 P C21 104.7(3) . . ?
C27 P Au 116.7(3) . . ?
C15 P Au 114.3(3) . . ?
C21 P Au 110.9(2) . . ?
C16 C15 C20 118.0(8) . . ?
C16 C15 P 119.7(6) . . ?
C20 C15 P 122.3(6) . . ?
C15 C16 C17 121.9(8) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C18 C17 C16 119.3(9) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C19 C18 C17 119.0(9) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 122.9(9) . . ?
C18 C19 H19 118.5 . . ?
C20 C19 H19 118.5 . . ?
C15 C20 C19 118.8(8) . . ?
C15 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C26 C21 C22 121.2(8) . . ?
C26 C21 P 120.3(7) . . ?
C22 C21 P 118.5(7) . . ?
C21 C22 C23 119.7(9) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 118.4(10) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
C25 C24 C23 121.5(10) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 121.9(10) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C21 C26 C25 117.2(9) . . ?
C21 C26 H26 121.4 . . ?
C25 C26 H26 121.4 . . ?
C28 C27 C32 112.0(9) . . ?
C28 C27 P 125.7(7) . . ?
C32 C27 P 122.2(7) . . ?
C29 C28 C27 124.7(9) . . ?
C29 C28 H28 117.6 . . ?
C27 C28 H28 117.6 . . ?
C28 C29 C30 120.2(10) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 120.1(11) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 118.0(11) . . ?
C30 C31 H31 121.0 . . ?
C32 C31 H31 121.0 . . ?
C31 C32 C27 124.6(11) . . ?
C31 C32 H32 117.7 . . ?
C27 C32 H32 117.7 . . ?
C39 N C33 111.8(7) . . ?
C39 N C37 109.8(8) . . ?
C33 N C37 110.4(7) . . ?
C39 N C35 108.8(7) . . ?
C33 N C35 107.9(8) . . ?
C37 N C35 108.1(7) . . ?
N C33 C34 118.7(11) . . ?
N C33 H33 107.6 . . ?
C34 C33 H33 107.6 . . ?
N C33 H33A 107.6 . . ?
C34 C33 H33A 107.6 . . ?
H33 C33 H33A 107.1 . . ?
C33 C34 H34 109.5 . . ?
C33 C34 H34A 109.5 . . ?
H34 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C36 C35 N 120.6(11) . . ?
C36 C35 H35 107.2 . . ?
N C35 H35 107.2 . . ?
C36 C35 H35A 107.2 . . ?
N C35 H35A 107.2 . . ?
H35 C35 H35A 106.8 . . ?
C35 C36 H36 109.5 . . ?
C35 C36 H36A 109.5 . . ?
H36 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N C37 C38 109.1(10) . . ?
N C37 H37 109.9 . . ?
C38 C37 H37 109.9 . . ?
N C37 H37A 109.9 . . ?
C38 C37 H37A 109.9 . . ?
H37 C37 H37A 108.3 . . ?
C37 C38 H38 109.5 . . ?
C37 C38 H38A 109.5 . . ?
H38 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C40 C39 N 121.9(11) . . ?
C40 C39 H39 106.8 . . ?
N C39 H39 106.8 . . ?
C40 C39 H39A 106.8 . . ?
N C39 H39A 106.8 . . ?
H39 C39 H39A 106.7 . . ?
C39 C40 H40 109.5 . . ?
C39 C40 H40A 109.5 . . ?
H40 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
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
Au P 2.310(2) . ?
Au Co3 2.6551(12) . ?
Au Co1 2.6997(15) . ?
Au Co2 2.8499(16) . ?
Co1 C7 1.756(9) . ?
Co1 C6 1.765(9) . ?
Co1 C14 1.859(7) . ?
Co1 C1 2.163(11) . ?
Co1 Co4 2.5039(18) . ?
Co1 Co6 2.6395(16) . ?
Co1 Co2 2.708(2) . ?
Co1 Co3 2.8969(17) . ?
Co2 C8 1.728(10) . ?
Co2 C14 1.839(7) . ?
Co2 C3 1.885(9) . ?
Co2 C2 1.919(11) . ?
Co2 Co5 2.4999(16) . ?
Co2 Co4 2.5205(18) . ?
Co2 Co3 2.8439(16) . ?
Co3 C9 1.693(11) . ?
Co3 C14 1.857(8) . ?
Co3 C5 1.893(9) . ?
Co3 C4 1.984(9) . ?
Co3 Co5 2.4920(18) . ?
Co3 Co6 2.5236(19) . ?
Co4 C10 1.750(11) . ?
Co4 C1 1.852(10) . ?
Co4 C14 1.903(8) . ?
Co4 C2 1.928(10) . ?
Co4 Co6 2.6636(17) . ?
Co4 Co5 2.6817(18) . ?
Co5 C11 1.742(9) . ?
Co5 C14 1.876(7) . ?
Co5 C4 1.908(10) . ?
Co5 C3 1.961(9) . ?
Co5 Co6 2.678(2) . ?
Co6 C12 1.740(10) . ?
Co6 C13 1.755(10) . ?
Co6 C14 1.884(7) . ?
Co6 C5 1.965(10) . ?
O1 C1 1.166(9) . ?
O2 C2 1.173(9) . ?
O3 C3 1.189(8) . ?
O4 C4 1.147(9) . ?
O5 C5 1.186(9) . ?
O6 C6 1.162(8) . ?
O7 C7 1.168(9) . ?
O8 C8 1.172(9) . ?
C9 O9 1.181(9) . ?
O10 C10 1.155(9) . ?
O11 C11 1.157(8) . ?
O12 C12 1.162(9) . ?
O13 C13 1.157(9) . ?
P C27 1.753(9) . ?
P C15 1.823(8) . ?
P C21 1.832(8) . ?
C15 C16 1.346(11) . ?
C15 C20 1.371(10) . ?
C16 C17 1.378(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.377(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.292(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.397(12) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.357(11) . ?
C21 C22 1.376(12) . ?
C22 C23 1.415(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.355(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.321(14) . ?
C24 H24 0.9300 . ?
C25 C26 1.421(12) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.402(11) . ?
C27 C32 1.448(12) . ?
C28 C29 1.351(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.397(14) . ?
C29 H29 0.9300 . ?
C30 C31 1.375(15) . ?
C30 H30 0.9300 . ?
C31 C32 1.381(15) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
N C39 1.465(10) . ?
N C33 1.475(11) . ?
N C37 1.478(11) . ?
N C35 1.492(11) . ?
C33 C34 1.484(16) . ?
C33 H33 0.9700 . ?
C33 H33A 0.9700 . ?
C34 H34 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C35 C36 1.416(15) . ?
C35 H35 0.9700 . ?
C35 H35A 0.9700 . ?
C36 H36 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C37 C38 1.625(18) . ?
C37 H37 0.9700 . ?
C37 H37A 0.9700 . ?
C38 H38 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C39 C40 1.444(15) . ?
C39 H39 0.9700 . ?
C39 H39A 0.9700 . ?
C40 H40 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
