 
data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C72 H54 Co6 O18 P4'
_chemical_formula_weight          1684.61
 
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'
 
_symmetry_cell_setting            Triclinic
_symmetry_space_group_name_H-M    P-1
_symmetry_space_group_name_hall   '-P 1'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    13.1462(3)
_cell_length_b                    14.3580(2)
_cell_length_c                    19.1176(4)
_cell_angle_alpha                 89.3320(10)
_cell_angle_beta                  81.5090(10)
_cell_angle_gamma                 84.0080(10)
_cell_volume                      3549.43(12)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        Block
_exptl_crystal_colour             Red
_exptl_crystal_size_max           0.35
_exptl_crystal_size_mid           0.3
_exptl_crystal_size_min           0.2
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.576
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1704
_exptl_absorpt_coefficient_mu     1.530
_exptl_absorpt_correction_type    Empirical
_exptl_absorpt_correction_T_min   0.193
_exptl_absorpt_correction_T_max   0.330
_exptl_absorpt_process_details    'SORTAV (R.H.Blessing, 1995, 1997)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method        'ω and φ scans to fill Ewald sphere'
_diffrn_detector_area_resol_mean  '9.091 pixels/mm'
_diffrn_standards_number          'n/a'
_diffrn_standards_interval_count  'n/a'
_diffrn_standards_interval_time   'n/a'
_diffrn_standards_decay_%         'n/a'
_diffrn_reflns_number             56174
_diffrn_reflns_av_R_equivalents   0.0759
_diffrn_reflns_av_sigmaI/netI     0.0633
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_limit_l_max        23
_diffrn_reflns_theta_min          2.47
_diffrn_reflns_theta_max          26.35
_reflns_number_total              14337
_reflns_number_gt                 9654
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection
'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'  
_computing_structure_solution   'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics     'CAMERON (Watkin, et al., 1993)'
_computing_publication_material   'WINGX (Farrugia, 1998)' 
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0515P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          14337
_refine_ls_number_parameters      902
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0734
_refine_ls_R_factor_gt            0.0409
_refine_ls_wR_factor_ref          0.1058
_refine_ls_wR_factor_gt           0.0930
_refine_ls_goodness_of_fit_ref    0.979
_refine_ls_restrained_S_all       0.979
_refine_ls_shift/su_max           0.002
_refine_ls_shift/su_mean          0.000
 
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 0.67752(3) 0.30262(2) 0.24846(2) 0.01793(10) Uani 1 1 d . . .
Co3 Co 0.49866(3) 0.27771(3) 0.23315(2) 0.01998(10) Uani 1 1 d . . .
Co4 Co 1.16808(3) 0.31251(2) -0.25517(2) 0.01781(10) Uani 1 1 d . . .
Co5 Co 1.12664(3) 0.24452(3) -0.36481(2) 0.01941(10) Uani 1 1 d . . .
Co6 Co 0.98636(3) 0.29128(3) -0.26631(2) 0.01879(10) Uani 1 1 d . . .
Co2 Co 0.64364(3) 0.23030(3) 0.13810(2) 0.02045(10) Uani 1 1 d . . .
P4 P 1.32277(6) 0.24063(5) -0.24546(4) 0.02020(17) Uani 1 1 d . . .
H4 H 1.3172 0.1743 -0.2538 0.024 Uiso 1 1 calc R . .
P2 P 0.82970(6) 0.23096(5) 0.26472(4) 0.02065(17) Uani 1 1 d . . .
H2 H 0.8234 0.1640 0.2597 0.025 Uiso 1 1 calc R . .
P1 P 0.41652(6) 0.25188(5) 0.34002(4) 0.02239(18) Uani 1 1 d . . .
H1 H 0.4696 0.2219 0.3663 0.027 Uiso 1 1 calc R . .
P3 P 0.91174(6) 0.26843(5) -0.15725(4) 0.02099(18) Uani 1 1 d . . .
H3 H 0.9672 0.2390 -0.1328 0.025 Uiso 1 1 calc R . .
O18 O 1.12401(15) 0.10961(12) -0.16958(10) 0.0238(5) Uani 1 1 d . . .
O9 O 0.63376(15) 0.10359(12) 0.33740(10) 0.0226(5) Uani 1 1 d . . .
O6 O 0.71213(16) 0.48102(13) 0.17675(11) 0.0307(5) Uani 1 1 d . . .
O14 O 1.34125(17) 0.20361(14) -0.43258(12) 0.0336(5) Uani 1 1 d . . .
O5 O 0.85922(17) 0.19809(15) 0.07080(12) 0.0358(6) Uani 1 1 d . . .
O16 O 1.12642(17) 0.36115(16) -0.10560(12) 0.0384(6) Uani 1 1 d . . .
O8 O 0.62206(18) 0.02388(14) 0.23867(11) 0.0340(5) Uani 1 1 d . . .
O7 O 0.62507(18) 0.36274(17) 0.39550(12) 0.0426(6) Uani 1 1 d . . .
O17 O 1.11104(19) 0.03587(14) -0.27044(12) 0.0391(6) Uani 1 1 d . . .
O15 O 1.20157(17) 0.49273(14) -0.32494(12) 0.0339(5) Uani 1 1 d . . .
O1 O 0.44102(19) 0.47980(15) 0.21734(14) 0.0464(7) Uani 1 1 d . . .
C44 C 1.1060(2) 0.20336(19) -0.26828(14) 0.0188(6) Uani 1 1 d . . .
O13 O 1.05033(18) 0.08305(15) -0.42626(12) 0.0387(6) Uani 1 1 d . . .
O4 O 0.57850(19) 0.06515(16) 0.07418(13) 0.0450(6) Uani 1 1 d . . .
O10 O 0.93183(18) 0.49425(14) -0.28114(13) 0.0426(6) Uani 1 1 d . . .
O12 O 1.06001(17) 0.41606(15) -0.44015(12) 0.0363(6) Uani 1 1 d . . .
O2 O 0.36541(18) 0.19038(18) 0.14973(13) 0.0458(7) Uani 1 1 d . . .
O3 O 0.57503(19) 0.39565(16) 0.05707(12) 0.0419(6) Uani 1 1 d . . .
C62 C 1.4143(2) 0.3201(2) -0.14038(16) 0.0283(7) Uani 1 1 d . . .
H62 H 1.4258 0.3685 -0.1723 0.034 Uiso 1 1 calc R . .
O11 O 0.84105(17) 0.19871(17) -0.33568(12) 0.0418(6) Uani 1 1 d . . .
C8 C 0.6188(2) 0.19137(18) 0.23533(14) 0.0180(6) Uani 1 1 d . . .
C26 C 0.9232(2) 0.3152(2) 0.36664(16) 0.0272(7) Uani 1 1 d . . .
H26 H 0.9461 0.3555 0.3306 0.033 Uiso 1 1 calc R . .
C42 C 1.1904(2) 0.4235(2) -0.29699(16) 0.0230(7) Uani 1 1 d . . .
C49 C 0.8109(2) 0.18871(19) -0.14398(15) 0.0223(7) Uani 1 1 d . . .
C6 C 0.7009(2) 0.4124(2) 0.20568(16) 0.0224(7) Uani 1 1 d . . .
C61 C 1.3659(2) 0.24425(19) -0.15884(16) 0.0221(7) Uani 1 1 d . . .
C39 C 1.0876(2) 0.3490(2) -0.41261(15) 0.0235(7) Uani 1 1 d . . .
C19 C 0.3556(2) 0.35194(19) 0.39378(16) 0.0232(7) Uani 1 1 d . . .
C25 C 0.8668(2) 0.2434(2) 0.35239(15) 0.0229(7) Uani 1 1 d . . .
C3 C 0.6023(2) 0.3313(2) 0.08737(16) 0.0279(7) Uani 1 1 d . . .
C1 C 0.4627(2) 0.4013(2) 0.22399(16) 0.0280(7) Uani 1 1 d . . .
C20 C 0.2783(2) 0.4131(2) 0.37064(17) 0.0322(8) Uani 1 1 d . . .
H20 H 0.2583 0.4042 0.3267 0.039 Uiso 1 1 calc R . .
C5 C 0.7762(2) 0.21062(19) 0.09929(16) 0.0254(7) Uani 1 1 d . . .
C23 C 0.3404(3) 0.4436(2) 0.49999(17) 0.0346(8) Uani 1 1 d . . .
H23 H 0.3620 0.4545 0.5431 0.042 Uiso 1 1 calc R . .
C9 C 0.6257(2) 0.09803(19) 0.26739(16) 0.0215(7) Uani 1 1 d . . .
C40 C 1.0782(2) 0.1467(2) -0.40219(16) 0.0259(7) Uani 1 1 d . . .
C13 C 0.3171(2) 0.16992(19) 0.34526(16) 0.0250(7) Uani 1 1 d . . .
C43 C 1.1415(2) 0.3428(2) -0.16462(17) 0.0256(7) Uani 1 1 d . . .
C41 C 1.2587(2) 0.21990(19) -0.40451(15) 0.0230(7) Uani 1 1 d . . .
C55 C 0.8548(2) 0.36934(19) -0.10275(16) 0.0239(7) Uani 1 1 d . . .
C38 C 0.8962(2) 0.2364(2) -0.30788(16) 0.0259(7) Uani 1 1 d . . .
C67 C 1.4375(2) 0.2674(2) -0.30482(15) 0.0240(7) Uani 1 1 d . . .
C27 C 0.9456(3) 0.3276(2) 0.43414(17) 0.0333(8) Uani 1 1 d . . .
H27 H 0.9833 0.3762 0.4435 0.040 Uiso 1 1 calc R . .
C63 C 1.4455(3) 0.3234(2) -0.07436(18) 0.0340(8) Uani 1 1 d . . .
H63 H 1.4775 0.3742 -0.0619 0.041 Uiso 1 1 calc R . .
C57 C 0.7324(2) 0.5059(2) -0.07891(19) 0.0360(8) Uani 1 1 d . . .
H57 H 0.6788 0.5466 -0.0921 0.043 Uiso 1 1 calc R . .
C72 C 1.5168(2) 0.1965(2) -0.32469(17) 0.0315(8) Uani 1 1 d . . .
H72 H 1.5108 0.1360 -0.3079 0.038 Uiso 1 1 calc R . .
C37 C 0.9521(2) 0.4156(2) -0.27551(16) 0.0277(7) Uani 1 1 d . . .
C10 C 0.6358(3) 0.0163(2) 0.37667(16) 0.0311(8) Uani 1 1 d . . .
H10A H 0.7027 -0.0197 0.3651 0.037 Uiso 1 1 calc R . .
H10B H 0.5833 -0.0208 0.3645 0.037 Uiso 1 1 calc R . .
C45 C 1.1137(2) 0.10829(19) -0.23926(15) 0.0206(6) Uani 1 1 d . . .
C56 C 0.7774(2) 0.4323(2) -0.12376(18) 0.0326(8) Uani 1 1 d . . .
H56 H 0.7558 0.4253 -0.1674 0.039 Uiso 1 1 calc R . .
C60 C 0.8877(2) 0.3825(2) -0.03764(16) 0.0287(7) Uani 1 1 d . . .
H60 H 0.9391 0.3406 -0.0230 0.034 Uiso 1 1 calc R . .
C4 C 0.6025(2) 0.1294(2) 0.09929(16) 0.0280(7) Uani 1 1 d . . .
C7 C 0.6443(2) 0.3390(2) 0.33785(17) 0.0266(7) Uani 1 1 d . . .
C36 C 1.0318(2) 0.1825(2) 0.20265(18) 0.0334(8) Uani 1 1 d . . .
H36 H 1.0249 0.1263 0.2268 0.040 Uiso 1 1 calc R . .
C59 C 0.8438(3) 0.4580(2) 0.00526(17) 0.0365(8) Uani 1 1 d . . .
H59 H 0.8668 0.4674 0.0481 0.044 Uiso 1 1 calc R . .
C21 C 0.2311(2) 0.4876(2) 0.41363(18) 0.0353(8) Uani 1 1 d . . .
H21 H 0.1780 0.5275 0.3989 0.042 Uiso 1 1 calc R . .
C11 C 0.6158(3) 0.0393(2) 0.45256(17) 0.0368(8) Uani 1 1 d . . .
H11 H 0.5574 0.0800 0.4684 0.044 Uiso 1 1 calc R . .
C24 C 0.3871(2) 0.3677(2) 0.45860(16) 0.0287(7) Uani 1 1 d . . .
H24 H 0.4393 0.3275 0.4741 0.034 Uiso 1 1 calc R . .
C30 C 0.8346(3) 0.1830(3) 0.40625(18) 0.0398(9) Uani 1 1 d . . .
H30 H 0.7973 0.1340 0.3971 0.048 Uiso 1 1 calc R . .
C69 C 1.5380(3) 0.3775(2) -0.37219(19) 0.0410(9) Uani 1 1 d . . .
H69 H 1.5459 0.4386 -0.3871 0.049 Uiso 1 1 calc R . .
C31 C 0.9487(2) 0.2517(2) 0.20763(15) 0.0234(7) Uani 1 1 d . . .
C34 C 1.1354(3) 0.2807(3) 0.1257(2) 0.0454(10) Uani 1 1 d . . .
H34 H 1.1976 0.2900 0.0978 0.054 Uiso 1 1 calc R . .
C2 C 0.4153(2) 0.2256(2) 0.18363(17) 0.0293(7) Uani 1 1 d . . .
C14 C 0.3403(3) 0.0864(2) 0.30710(17) 0.0320(8) Uani 1 1 d . . .
H14 H 0.4053 0.0734 0.2804 0.038 Uiso 1 1 calc R . .
C32 C 0.9604(3) 0.3354(2) 0.17229(17) 0.0346(8) Uani 1 1 d . . .
H32 H 0.9054 0.3823 0.1762 0.042 Uiso 1 1 calc R . .
C35 C 1.1244(3) 0.1971(2) 0.1620(2) 0.0453(10) Uani 1 1 d . . .
H35 H 1.1798 0.1507 0.1588 0.054 Uiso 1 1 calc R . .
C66 C 1.3505(2) 0.1719(2) -0.11099(17) 0.0346(8) Uani 1 1 d . . .
H66 H 1.3188 0.1207 -0.1231 0.042 Uiso 1 1 calc R . .
C54 C 0.8264(3) 0.1074(2) -0.10544(18) 0.0349(8) Uani 1 1 d . . .
H54 H 0.8884 0.0930 -0.0878 0.042 Uiso 1 1 calc R . .
C68 C 1.4496(2) 0.3579(2) -0.32863(17) 0.0309(8) Uani 1 1 d . . .
H68 H 1.3975 0.4059 -0.3150 0.037 Uiso 1 1 calc R . .
C70 C 1.6155(3) 0.3055(2) -0.3937(2) 0.0444(9) Uani 1 1 d . . .
H70 H 1.6743 0.3179 -0.4244 0.053 Uiso 1 1 calc R . .
C58 C 0.7661(3) 0.5190(2) -0.01601(18) 0.0359(8) Uani 1 1 d . . .
H58 H 0.7366 0.5694 0.0128 0.043 Uiso 1 1 calc R . .
C50 C 0.7183(2) 0.2089(2) -0.17010(17) 0.0317(8) Uani 1 1 d . . .
H50 H 0.7075 0.2627 -0.1967 0.038 Uiso 1 1 calc R . .
C33 C 1.0529(3) 0.3499(3) 0.13136(19) 0.0431(9) Uani 1 1 d . . .
H33 H 1.0599 0.4063 0.1075 0.052 Uiso 1 1 calc R . .
C65 C 1.3818(3) 0.1757(3) -0.04550(18) 0.0406(9) Uani 1 1 d . . .
H65 H 1.3712 0.1271 -0.0135 0.049 Uiso 1 1 calc R . .
C22 C 0.2623(3) 0.5029(2) 0.47780(18) 0.0362(8) Uani 1 1 d . . .
H22 H 0.2307 0.5530 0.5061 0.043 Uiso 1 1 calc R . .
C52 C 0.6578(3) 0.0680(2) -0.11835(18) 0.0383(9) Uani 1 1 d . . .
H52 H 0.6064 0.0277 -0.1097 0.046 Uiso 1 1 calc R . .
C53 C 0.7497(3) 0.0474(2) -0.09316(19) 0.0412(9) Uani 1 1 d . . .
H53 H 0.7607 -0.0073 -0.0676 0.049 Uiso 1 1 calc R . .
C29 C 0.8575(3) 0.1954(3) 0.47335(18) 0.0432(9) Uani 1 1 d . . .
H29 H 0.8361 0.1545 0.5093 0.052 Uiso 1 1 calc R . .
C18 C 0.2198(2) 0.1875(2) 0.38470(17) 0.0327(8) Uani 1 1 d . . .
H18 H 0.2032 0.2424 0.4111 0.039 Uiso 1 1 calc R . .
C17 C 0.1471(3) 0.1245(2) 0.38528(19) 0.0395(9) Uani 1 1 d . . .
H17 H 0.0816 0.1378 0.4113 0.047 Uiso 1 1 calc R . .
C51 C 0.6418(2) 0.1489(2) -0.15664(18) 0.0358(8) Uani 1 1 d . . .
H51 H 0.5792 0.1633 -0.1735 0.043 Uiso 1 1 calc R . .
C71 C 1.6046(3) 0.2160(2) -0.3693(2) 0.0433(10) Uani 1 1 d . . .
H71 H 1.6568 0.1682 -0.3830 0.052 Uiso 1 1 calc R . .
C15 C 0.2678(3) 0.0221(2) 0.30830(18) 0.0371(8) Uani 1 1 d . . .
H15 H 0.2842 -0.0338 0.2830 0.044 Uiso 1 1 calc R . .
C16 C 0.1709(3) 0.0425(2) 0.34772(19) 0.0393(9) Uani 1 1 d . . .
H16 H 0.1217 0.0003 0.3487 0.047 Uiso 1 1 calc R . .
C28 C 0.9121(2) 0.2680(2) 0.48716(18) 0.0356(8) Uani 1 1 d . . .
H28 H 0.9265 0.2767 0.5327 0.043 Uiso 1 1 calc R . .
C47 C 1.1123(2) 0.0361(2) -0.05711(16) 0.0310(8) Uani 1 1 d . . .
H47 H 1.1092 -0.0170 -0.0289 0.037 Uiso 1 1 calc R . .
C46 C 1.1267(2) 0.02069(19) -0.13415(16) 0.0276(7) Uani 1 1 d . . .
H46A H 1.1926 -0.0157 -0.1491 0.033 Uiso 1 1 calc R . .
H46B H 1.0723 -0.0140 -0.1464 0.033 Uiso 1 1 calc R . .
C64 C 1.4290(3) 0.2516(2) -0.02725(18) 0.0383(9) Uani 1 1 d . . .
H64 H 1.4498 0.2541 0.0171 0.046 Uiso 1 1 calc R . .
C48 C 1.1035(3) 0.1169(2) -0.02396(18) 0.0426(9) Uani 1 1 d . . .
H48A H 1.1062 0.1722 -0.0497 0.051 Uiso 1 1 calc R . .
H48B H 1.0946 0.1188 0.0252 0.051 Uiso 1 1 calc R . .
C12 C 0.6736(3) 0.0074(3) 0.4996(2) 0.0564(11) Uani 1 1 d . . .
H12A H 0.7327 -0.0334 0.4859 0.068 Uiso 1 1 calc R . .
H12B H 0.6554 0.0255 0.5467 0.068 Uiso 1 1 calc R . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
 
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 C7 1.771(3) . ?
Co1 C6 1.801(3) . ?
Co1 C8 1.880(3) . ?
Co1 P2 2.2145(8) . ?
Co1 Co3 2.4747(5) . ?
Co1 Co2 2.4806(5) . ?
Co3 C2 1.775(3) . ?
Co3 C1 1.802(3) . ?
Co3 C8 1.908(3) . ?
Co3 P1 2.2118(9) . ?
Co3 Co2 2.4766(5) . ?
Co4 C43 1.765(3) . ?
Co4 C42 1.807(3) . ?
Co4 C44 1.877(3) . ?
Co4 P4 2.2145(8) . ?
Co4 Co5 2.4777(5) . ?
Co4 Co6 2.4796(5) . ?
Co5 C41 1.790(3) . ?
Co5 C40 1.798(3) . ?
Co5 C39 1.815(3) . ?
Co5 C44 1.921(3) . ?
Co5 Co6 2.4785(5) . ?
Co6 C38 1.774(3) . ?
Co6 C37 1.807(3) . ?
Co6 C44 1.907(3) . ?
Co6 P3 2.2055(9) . ?
Co2 C5 1.785(3) . ?
Co2 C4 1.802(3) . ?
Co2 C3 1.816(3) . ?
Co2 C8 1.926(3) . ?
P4 C67 1.821(3) . ?
P4 C61 1.831(3) . ?
P4 H4 0.9800 . ?
P2 C31 1.820(3) . ?
P2 C25 1.829(3) . ?
P2 H2 0.9800 . ?
P1 C19 1.820(3) . ?
P1 C13 1.839(3) . ?
P1 H1 0.9800 . ?
P3 C55 1.823(3) . ?
P3 C49 1.828(3) . ?
P3 H3 0.9800 . ?
O18 C45 1.359(3) . ?
O18 C46 1.438(3) . ?
O9 C9 1.362(3) . ?
O9 C10 1.453(3) . ?
O6 C6 1.137(3) . ?
O14 C41 1.139(3) . ?
O5 C5 1.143(3) . ?
O16 C43 1.145(4) . ?
O8 C9 1.212(3) . ?
O7 C7 1.141(4) . ?
O17 C45 1.211(3) . ?
O15 C42 1.136(3) . ?
O1 C1 1.144(3) . ?
C44 C45 1.467(4) . ?
O13 C40 1.145(3) . ?
O4 C4 1.139(3) . ?
O10 C37 1.141(3) . ?
O12 C39 1.143(3) . ?
O2 C2 1.144(4) . ?
O3 C3 1.139(4) . ?
C62 C63 1.386(4) . ?
C62 C61 1.391(4) . ?
C62 H62 0.9300 . ?
O11 C38 1.142(3) . ?
C8 C9 1.467(4) . ?
C26 C27 1.383(4) . ?
C26 C25 1.383(4) . ?
C26 H26 0.9300 . ?
C49 C50 1.385(4) . ?
C49 C54 1.387(4) . ?
C61 C66 1.387(4) . ?
C19 C20 1.392(4) . ?
C19 C24 1.392(4) . ?
C25 C30 1.385(4) . ?
C20 C21 1.392(4) . ?
C20 H20 0.9300 . ?
C23 C22 1.377(5) . ?
C23 C24 1.388(4) . ?
C23 H23 0.9300 . ?
C13 C18 1.386(4) . ?
C13 C14 1.393(4) . ?
C55 C56 1.391(4) . ?
C55 C60 1.398(4) . ?
C67 C68 1.389(4) . ?
C67 C72 1.392(4) . ?
C27 C28 1.371(5) . ?
C27 H27 0.9300 . ?
C63 C64 1.374(5) . ?
C63 H63 0.9300 . ?
C57 C58 1.363(5) . ?
C57 C56 1.394(4) . ?
C57 H57 0.9300 . ?
C72 C71 1.381(4) . ?
C72 H72 0.9300 . ?
C10 C11 1.471(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C56 H56 0.9300 . ?
C60 C59 1.389(4) . ?
C60 H60 0.9300 . ?
C36 C35 1.379(4) . ?
C36 C31 1.391(4) . ?
C36 H36 0.9300 . ?
C59 C58 1.380(5) . ?
C59 H59 0.9300 . ?
C21 C22 1.376(5) . ?
C21 H21 0.9300 . ?
C11 C12 1.310(5) . ?
C11 H11 0.9300 . ?
C24 H24 0.9300 . ?
C30 C29 1.378(4) . ?
C30 H30 0.9300 . ?
C69 C68 1.378(4) . ?
C69 C70 1.394(4) . ?
C69 H69 0.9300 . ?
C31 C32 1.383(4) . ?
C34 C33 1.385(5) . ?
C34 C35 1.389(5) . ?
C34 H34 0.9300 . ?
C14 C15 1.393(4) . ?
C14 H14 0.9300 . ?
C32 C33 1.379(4) . ?
C32 H32 0.9300 . ?
C35 H35 0.9300 . ?
C66 C65 1.378(4) . ?
C66 H66 0.9300 . ?
C54 C53 1.386(4) . ?
C54 H54 0.9300 . ?
C68 H68 0.9300 . ?
C70 C71 1.376(5) . ?
C70 H70 0.9300 . ?
C58 H58 0.9300 . ?
C50 C51 1.385(4) . ?
C50 H50 0.9300 . ?
C33 H33 0.9300 . ?
C65 C64 1.381(4) . ?
C65 H65 0.9300 . ?
C22 H22 0.9300 . ?
C52 C53 1.369(5) . ?
C52 C51 1.380(5) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C29 C28 1.375(4) . ?
C29 H29 0.9300 . ?
C18 C17 1.382(4) . ?
C18 H18 0.9300 . ?
C17 C16 1.369(4) . ?
C17 H17 0.9300 . ?
C51 H51 0.9300 . ?
C71 H71 0.9300 . ?
C15 C16 1.386(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C28 H28 0.9300 . ?
C47 C48 1.315(4) . ?
C47 C46 1.473(4) . ?
C47 H47 0.9300 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C64 H64 0.9300 . ?
C48 H48A 0.9300 . ?
C48 H48B 0.9300 . ?
C12 H12A 0.9300 . ?
C12 H12B 0.9300 . ?
 
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
C7 Co1 C6 100.98(13) . . ?
C7 Co1 C8 109.43(13) . . ?
C6 Co1 C8 141.08(12) . . ?
C7 Co1 P2 93.77(10) . . ?
C6 Co1 P2 107.17(9) . . ?
C8 Co1 P2 94.72(9) . . ?
C7 Co1 Co3 94.66(10) . . ?
C6 Co1 Co3 105.30(9) . . ?
C8 Co1 Co3 49.71(8) . . ?
P2 Co1 Co3 144.14(3) . . ?
C7 Co1 Co2 153.76(10) . . ?
C6 Co1 Co2 92.88(9) . . ?
C8 Co1 Co2 50.13(8) . . ?
P2 Co1 Co2 103.36(3) . . ?
Co3 Co1 Co2 59.972(15) . . ?
C2 Co3 C1 103.28(14) . . ?
C2 Co3 C8 107.83(13) . . ?
C1 Co3 C8 140.18(13) . . ?
C2 Co3 P1 97.91(10) . . ?
C1 Co3 P1 100.98(10) . . ?
C8 Co3 P1 98.74(8) . . ?
C2 Co3 Co1 148.07(10) . . ?
C1 Co3 Co1 92.39(10) . . ?
C8 Co3 Co1 48.72(8) . . ?
P1 Co3 Co1 106.28(3) . . ?
C2 Co3 Co2 88.41(10) . . ?
C1 Co3 Co2 107.79(10) . . ?
C8 Co3 Co2 50.08(8) . . ?
P1 Co3 Co2 148.27(3) . . ?
Co1 Co3 Co2 60.134(15) . . ?
C43 Co4 C42 102.55(13) . . ?
C43 Co4 C44 108.29(13) . . ?
C42 Co4 C44 140.73(13) . . ?
C43 Co4 P4 93.20(10) . . ?
C42 Co4 P4 106.10(9) . . ?
C44 Co4 P4 95.96(9) . . ?
C43 Co4 Co5 153.50(10) . . ?
C42 Co4 Co5 92.77(9) . . ?
C44 Co4 Co5 50.05(8) . . ?
P4 Co4 Co5 103.26(3) . . ?
C43 Co4 Co6 94.87(10) . . ?
C42 Co4 Co6 104.88(9) . . ?
C44 Co4 Co6 49.59(8) . . ?
P4 Co4 Co6 145.36(3) . . ?
Co5 Co4 Co6 59.997(15) . . ?
C41 Co5 C40 97.02(13) . . ?
C41 Co5 C39 101.06(13) . . ?
C40 Co5 C39 108.01(13) . . ?
C41 Co5 C44 111.49(12) . . ?
C40 Co5 C44 96.76(12) . . ?
C39 Co5 C44 136.03(12) . . ?
C41 Co5 Co4 94.85(9) . . ?
C40 Co5 Co4 145.18(10) . . ?
C39 Co5 Co4 101.59(9) . . ?
C44 Co5 Co4 48.50(8) . . ?
C41 Co5 Co6 154.45(9) . . ?
C40 Co5 Co6 101.75(10) . . ?
C39 Co5 Co6 89.49(9) . . ?
C44 Co5 Co6 49.41(8) . . ?
Co4 Co5 Co6 60.040(15) . . ?
C38 Co6 C37 105.31(14) . . ?
C38 Co6 C44 106.84(13) . . ?
C37 Co6 C44 139.95(13) . . ?
C38 Co6 P3 95.58(10) . . ?
C37 Co6 P3 100.80(10) . . ?
C44 Co6 P3 99.20(9) . . ?
C38 Co6 Co5 91.21(9) . . ?
C37 Co6 Co5 106.64(10) . . ?
C44 Co6 Co5 49.88(8) . . ?
P3 Co6 Co5 148.85(3) . . ?
C38 Co6 Co4 149.73(10) . . ?
C37 Co6 Co4 92.70(10) . . ?
C44 Co6 Co4 48.52(8) . . ?
P3 Co6 Co4 104.85(3) . . ?
Co5 Co6 Co4 59.963(15) . . ?
C5 Co2 C4 96.18(13) . . ?
C5 Co2 C3 99.89(14) . . ?
C4 Co2 C3 106.81(13) . . ?
C5 Co2 C8 113.49(13) . . ?
C4 Co2 C8 97.47(13) . . ?
C3 Co2 C8 136.05(13) . . ?
C5 Co2 Co3 155.32(10) . . ?
C4 Co2 Co3 103.31(10) . . ?
C3 Co2 Co3 88.93(10) . . ?
C8 Co2 Co3 49.45(8) . . ?
C5 Co2 Co1 95.56(10) . . ?
C4 Co2 Co1 145.82(10) . . ?
C3 Co2 Co1 102.60(9) . . ?
C8 Co2 Co1 48.53(8) . . ?
Co3 Co2 Co1 59.894(15) . . ?
C67 P4 C61 101.99(13) . . ?
C67 P4 Co4 121.29(10) . . ?
C61 P4 Co4 117.14(9) . . ?
C67 P4 H4 104.9 . . ?
C61 P4 H4 104.9 . . ?
Co4 P4 H4 104.9 . . ?
C31 P2 C25 101.38(13) . . ?
C31 P2 Co1 122.09(10) . . ?
C25 P2 Co1 116.33(9) . . ?
C31 P2 H2 105.2 . . ?
C25 P2 H2 105.2 . . ?
Co1 P2 H2 105.2 . . ?
C19 P1 C13 104.90(13) . . ?
C19 P1 Co3 118.57(10) . . ?
C13 P1 Co3 116.21(10) . . ?
C19 P1 H1 105.3 . . ?
C13 P1 H1 105.3 . . ?
Co3 P1 H1 105.3 . . ?
C55 P3 C49 103.10(13) . . ?
C55 P3 Co6 119.15(10) . . ?
C49 P3 Co6 118.01(10) . . ?
C55 P3 H3 105.0 . . ?
C49 P3 H3 105.0 . . ?
Co6 P3 H3 105.0 . . ?
C45 O18 C46 116.3(2) . . ?
C9 O9 C10 116.8(2) . . ?
C45 C44 Co4 134.8(2) . . ?
C45 C44 Co6 128.6(2) . . ?
Co4 C44 Co6 81.89(11) . . ?
C45 C44 Co5 129.9(2) . . ?
Co4 C44 Co5 81.45(11) . . ?
Co6 C44 Co5 80.71(11) . . ?
C63 C62 C61 120.0(3) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C9 C8 Co1 134.4(2) . . ?
C9 C8 Co3 128.2(2) . . ?
Co1 C8 Co3 81.57(10) . . ?
C9 C8 Co2 131.2(2) . . ?
Co1 C8 Co2 81.34(11) . . ?
Co3 C8 Co2 80.47(11) . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
O15 C42 Co4 177.3(3) . . ?
C50 C49 C54 119.2(3) . . ?
C50 C49 P3 121.4(2) . . ?
C54 C49 P3 119.3(2) . . ?
O6 C6 Co1 176.8(3) . . ?
C66 C61 C62 119.4(3) . . ?
C66 C61 P4 120.6(2) . . ?
C62 C61 P4 120.1(2) . . ?
O12 C39 Co5 177.0(3) . . ?
C20 C19 C24 119.7(3) . . ?
C20 C19 P1 120.8(2) . . ?
C24 C19 P1 119.6(2) . . ?
C26 C25 C30 119.2(3) . . ?
C26 C25 P2 120.7(2) . . ?
C30 C25 P2 120.0(2) . . ?
O3 C3 Co2 178.3(3) . . ?
O1 C1 Co3 179.0(3) . . ?
C19 C20 C21 119.6(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
O5 C5 Co2 176.2(3) . . ?
C22 C23 C24 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
O8 C9 O9 121.9(3) . . ?
O8 C9 C8 127.1(3) . . ?
O9 C9 C8 111.0(2) . . ?
O13 C40 Co5 178.0(3) . . ?
C18 C13 C14 118.3(3) . . ?
C18 C13 P1 123.3(2) . . ?
C14 C13 P1 118.4(2) . . ?
O16 C43 Co4 178.3(3) . . ?
O14 C41 Co5 177.0(3) . . ?
C56 C55 C60 119.2(3) . . ?
C56 C55 P3 121.4(2) . . ?
C60 C55 P3 119.4(2) . . ?
O11 C38 Co6 177.4(3) . . ?
C68 C67 C72 119.0(3) . . ?
C68 C67 P4 121.5(2) . . ?
C72 C67 P4 119.5(2) . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C64 C63 C62 120.0(3) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C58 C57 C56 120.8(3) . . ?
C58 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C71 C72 C67 120.0(3) . . ?
C71 C72 H72 120.0 . . ?
C67 C72 H72 120.0 . . ?
O10 C37 Co6 179.0(3) . . ?
O9 C10 C11 108.0(2) . . ?
O9 C10 H10A 110.1 . . ?
C11 C10 H10A 110.1 . . ?
O9 C10 H10B 110.1 . . ?
C11 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
O17 C45 O18 121.8(3) . . ?
O17 C45 C44 127.1(3) . . ?
O18 C45 C44 111.1(2) . . ?
C55 C56 C57 119.5(3) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
C59 C60 C55 120.2(3) . . ?
C59 C60 H60 119.9 . . ?
C55 C60 H60 119.9 . . ?
O4 C4 Co2 178.7(3) . . ?
O7 C7 Co1 178.5(3) . . ?
C35 C36 C31 120.0(3) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C58 C59 C60 119.7(3) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 H59 120.1 . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C12 C11 C10 125.4(3) . . ?
C12 C11 H11 117.3 . . ?
C10 C11 H11 117.3 . . ?
C23 C24 C19 119.7(3) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
C29 C30 C25 120.1(3) . . ?
C29 C30 H30 119.9 . . ?
C25 C30 H30 119.9 . . ?
C68 C69 C70 119.7(3) . . ?
C68 C69 H69 120.1 . . ?
C70 C69 H69 120.1 . . ?
C32 C31 C36 119.4(3) . . ?
C32 C31 P2 122.1(2) . . ?
C36 C31 P2 118.3(2) . . ?
C33 C34 C35 119.5(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
O2 C2 Co3 177.0(3) . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C65 C66 C61 120.2(3) . . ?
C65 C66 H66 119.9 . . ?
C61 C66 H66 119.9 . . ?
C53 C54 C49 120.1(3) . . ?
C53 C54 H54 119.9 . . ?
C49 C54 H54 119.9 . . ?
C69 C68 C67 120.8(3) . . ?
C69 C68 H68 119.6 . . ?
C67 C68 H68 119.6 . . ?
C71 C70 C69 119.6(3) . . ?
C71 C70 H70 120.2 . . ?
C69 C70 H70 120.2 . . ?
C57 C58 C59 120.5(3) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C51 C50 C49 120.0(3) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C32 C33 C34 120.1(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C66 C65 C64 120.1(3) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C21 C22 C23 119.8(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C53 C52 C51 119.6(3) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C52 C53 C54 120.6(3) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C28 C29 C30 120.1(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C17 C18 C13 120.9(3) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C52 C51 C50 120.5(3) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C70 C71 C72 120.7(3) . . ?
C70 C71 H71 119.6 . . ?
C72 C71 H71 119.6 . . ?
C16 C15 C14 119.0(3) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C27 C28 C29 120.3(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C48 C47 C46 127.0(3) . . ?
C48 C47 H47 116.5 . . ?
C46 C47 H47 116.5 . . ?
O18 C46 C47 109.4(2) . . ?
O18 C46 H46A 109.8 . . ?
C47 C46 H46A 109.8 . . ?
O18 C46 H46B 109.8 . . ?
C47 C46 H46B 109.8 . . ?
H46A C46 H46B 108.2 . . ?
C63 C64 C65 120.2(3) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C47 C48 H48A 120.0 . . ?
C47 C48 H48B 120.0 . . ?
H48A C48 H48B 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C11 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?
 
_diffrn_measured_fraction_theta_max    0.991
_diffrn_reflns_theta_full              26.35
_diffrn_measured_fraction_theta_full   0.991
_refine_diff_density_max    0.805
_refine_diff_density_min   -0.567
_refine_diff_density_rms    0.085
