# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1014383'
_audit_update_record             
;
2014-07-16 deposited with the CCDC.
2016-11-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H88 Co10 O57 P6'
_chemical_formula_weight         2784.66

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   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.121(2)
_cell_length_b                   16.258(2)
_cell_length_c                   22.776(3)
_cell_angle_alpha                90.576(2)
_cell_angle_beta                 102.133(2)
_cell_angle_gamma                102.622(2)
_cell_volume                     4979.9(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(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          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2816
_exptl_absorpt_coefficient_mu    1.825
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26087
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         25.05
_reflns_number_total             17360
_reflns_number_gt                14401
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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 > 2sigma(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)+(0.0293P)²+10.4023P] 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         17360
_refine_ls_number_parameters     1432
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.0987
_refine_ls_wR_factor_gt          0.0894
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_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
C1 C 0.5743(3) 0.6692(3) 0.29893(19) 0.0242(9) Uani 1 1 d . . .
C2 C 0.6452(3) 0.7549(2) 0.30933(18) 0.0228(9) Uani 1 1 d . . .
C3 C 0.6604(3) 0.7971(3) 0.3650(2) 0.0328(10) Uani 1 1 d . . .
H3 H 0.6320 0.7699 0.3950 0.039 Uiso 1 1 calc R . .
C4 C 0.7166(4) 0.8784(3) 0.3766(2) 0.0403(12) Uani 1 1 d . . .
H4 H 0.7250 0.9065 0.4137 0.048 Uiso 1 1 calc R . .
C5 C 0.7606(4) 0.9179(3) 0.3324(2) 0.0390(12) Uani 1 1 d . . .
H5 H 0.7977 0.9732 0.3396 0.047 Uiso 1 1 calc R . .
C6 C 0.7498(3) 0.8757(3) 0.2777(2) 0.0302(10) Uani 1 1 d . . .
H6 H 0.7816 0.9025 0.2489 0.036 Uiso 1 1 calc R . .
C7 C 0.6922(3) 0.7940(2) 0.26468(18) 0.0229(9) Uani 1 1 d . . .
C8 C 0.7699(3) 0.8041(2) 0.15325(17) 0.0196(8) Uani 1 1 d . . .
C9 C 0.7292(3) 0.8497(3) 0.10671(19) 0.0264(9) Uani 1 1 d . . .
H9 H 0.6635 0.8539 0.1024 0.032 Uiso 1 1 calc R . .
C10 C 0.7840(3) 0.8888(3) 0.0668(2) 0.0309(10) Uani 1 1 d . . .
H10 H 0.7559 0.9205 0.0370 0.037 Uiso 1 1 calc R . .
C11 C 0.8806(3) 0.8803(3) 0.0715(2) 0.0329(11) Uani 1 1 d . . .
H11 H 0.9167 0.9039 0.0436 0.039 Uiso 1 1 calc R . .
C12 C 0.9233(3) 0.8367(3) 0.11786(19) 0.0290(10) Uani 1 1 d . . .
H12 H 0.9887 0.8322 0.1213 0.035 Uiso 1 1 calc R . .
C13 C 0.8702(3) 0.7996(2) 0.15930(18) 0.0212(9) Uani 1 1 d . . .
C14 C 0.9249(3) 0.7584(3) 0.21019(19) 0.0242(9) Uani 1 1 d . . .
C15 C 0.0941(3) 0.5975(2) 0.12960(18) 0.0207(9) Uani 1 1 d . . .
C16 C 0.1020(3) 0.6719(2) 0.09241(18) 0.0229(9) Uani 1 1 d . . .
C17 C 0.0332(4) 0.6666(3) 0.0381(2) 0.0362(11) Uani 1 1 d . . .
H17 H -0.0139 0.6165 0.0260 0.043 Uiso 1 1 calc R . .
C18 C 0.0333(4) 0.7340(3) 0.0020(2) 0.0400(12) Uani 1 1 d . . .
H18 H -0.0147 0.7304 -0.0334 0.048 Uiso 1 1 calc R . .
C19 C 0.1062(4) 0.8069(3) 0.01930(19) 0.0337(11) Uani 1 1 d . . .
H19 H 0.1084 0.8523 -0.0053 0.040 Uiso 1 1 calc R . .
C20 C 0.1756(3) 0.8133(3) 0.07257(18) 0.0253(9) Uani 1 1 d . . .
H20 H 0.2236 0.8632 0.0833 0.030 Uiso 1 1 calc R . .
C21 C 0.1757(3) 0.7467(2) 0.11085(17) 0.0189(8) Uani 1 1 d . . .
C22 C 0.3560(3) 0.8624(2) 0.17899(18) 0.0235(9) Uani 1 1 d . . .
C23 C 0.3629(4) 0.9260(3) 0.2223(2) 0.0349(11) Uani 1 1 d . . .
H23 H 0.3204 0.9171 0.2489 0.042 Uiso 1 1 calc R . .
C24 C 0.4319(4) 1.0021(3) 0.2265(2) 0.0481(14) Uani 1 1 d . . .
H24 H 0.4364 1.0432 0.2562 0.058 Uiso 1 1 calc R . .
C25 C 0.4936(4) 1.0166(3) 0.1867(3) 0.0506(15) Uani 1 1 d . . .
H25 H 0.5411 1.0671 0.1901 0.061 Uiso 1 1 calc R . .
C26 C 0.4852(4) 0.9563(3) 0.1416(2) 0.0403(12) Uani 1 1 d . . .
H26 H 0.5256 0.9677 0.1139 0.048 Uiso 1 1 calc R . .
C27 C 0.4179(3) 0.8793(3) 0.1368(2) 0.0285(10) Uani 1 1 d . . .
C28 C 0.4084(3) 0.8191(3) 0.0845(2) 0.0325(11) Uani 1 1 d . . .
C29 C 0.1418(3) 0.8035(2) 0.37613(18) 0.0242(9) Uani 1 1 d . . .
C30 C 0.2495(3) 0.8364(3) 0.37392(18) 0.0249(9) Uani 1 1 d . . .
C31 C 0.3156(3) 0.7864(2) 0.36664(17) 0.0187(8) Uani 1 1 d . . .
C32 C 0.4129(3) 0.8272(3) 0.36493(19) 0.0263(9) Uani 1 1 d . . .
H32 H 0.4578 0.7948 0.3601 0.032 Uiso 1 1 calc R . .
C33 C 0.4443(3) 0.9139(3) 0.3702(2) 0.0336(11) Uani 1 1 d . . .
H33 H 0.5088 0.9397 0.3677 0.040 Uiso 1 1 calc R . .
C34 C 0.3787(4) 0.9618(3) 0.3791(2) 0.0399(12) Uani 1 1 d . . .
H34 H 0.3996 1.0203 0.3835 0.048 Uiso 1 1 calc R . .
C35 C 0.2821(3) 0.9237(3) 0.3815(2) 0.0340(11) Uani 1 1 d . . .
H35 H 0.2388 0.9566 0.3882 0.041 Uiso 1 1 calc R . .
C36 C 0.2451(3) 0.6289(2) 0.42467(17) 0.0201(8) Uani 1 1 d . . .
C37 C 0.2392(3) 0.6824(3) 0.47129(19) 0.0280(10) Uani 1 1 d . . .
H37 H 0.2595 0.7404 0.4689 0.034 Uiso 1 1 calc R . .
C38 C 0.2041(4) 0.6519(3) 0.5208(2) 0.0398(12) Uani 1 1 d . . .
H38 H 0.2025 0.6889 0.5519 0.048 Uiso 1 1 calc R . .
C39 C 0.1715(4) 0.5665(3) 0.5238(2) 0.0456(13) Uani 1 1 d . . .
H39 H 0.1465 0.5457 0.5567 0.055 Uiso 1 1 calc R . .
C40 C 0.1752(4) 0.5110(3) 0.4784(2) 0.0377(12) Uani 1 1 d . . .
H40 H 0.1514 0.4533 0.4805 0.045 Uiso 1 1 calc R . .
C41 C 0.2146(3) 0.5409(3) 0.42941(18) 0.0244(9) Uani 1 1 d . . .
C42 C 0.2171(3) 0.4732(2) 0.38388(18) 0.0221(9) Uani 1 1 d . . .
C43 C -0.0395(3) 0.3180(3) 0.20627(19) 0.0242(9) Uani 1 1 d . . .
C44 C -0.1113(3) 0.2336(3) 0.19727(19) 0.0244(9) Uani 1 1 d . . .
C45 C -0.1303(3) 0.1903(3) 0.1414(2) 0.0319(10) Uani 1 1 d . . .
H45 H -0.1038 0.2165 0.1105 0.038 Uiso 1 1 calc R . .
C46 C -0.1876(4) 0.1092(3) 0.1314(2) 0.0392(12) Uani 1 1 d . . .
H46 H -0.1990 0.0810 0.0939 0.047 Uiso 1 1 calc R . .
C47 C -0.2278(4) 0.0699(3) 0.1760(2) 0.0382(12) Uani 1 1 d . . .
H47 H -0.2650 0.0145 0.1696 0.046 Uiso 1 1 calc R . .
C48 C -0.2128(3) 0.1133(3) 0.2313(2) 0.0313(10) Uani 1 1 d . . .
H48 H -0.2422 0.0869 0.2611 0.038 Uiso 1 1 calc R . .
C49 C -0.1551(3) 0.1948(2) 0.24304(18) 0.0211(9) Uani 1 1 d . . .
C50 C -0.2330(3) 0.1851(2) 0.35357(18) 0.0209(9) Uani 1 1 d . . .
C51 C -0.1902(3) 0.1458(3) 0.40333(18) 0.0267(9) Uani 1 1 d . . .
H51 H -0.1225 0.1474 0.4106 0.032 Uiso 1 1 calc R . .
C52 C -0.2457(3) 0.1046(3) 0.44222(19) 0.0311(10) Uani 1 1 d . . .
H52 H -0.2155 0.0788 0.4749 0.037 Uiso 1 1 calc R . .
C53 C -0.3454(3) 0.1024(3) 0.4320(2) 0.0342(11) Uani 1 1 d . . .
H53 H -0.3830 0.0759 0.4583 0.041 Uiso 1 1 calc R . .
C54 C -0.3904(3) 0.1397(3) 0.3823(2) 0.0296(10) Uani 1 1 d . . .
H54 H -0.4581 0.1378 0.3758 0.036 Uiso 1 1 calc R . .
C55 C -0.3367(3) 0.1794(2) 0.34240(18) 0.0213(9) Uani 1 1 d . . .
C56 C -0.3940(3) 0.2157(2) 0.28888(19) 0.0220(9) Uani 1 1 d . . .
C57 C 0.4491(3) 0.3680(2) 0.36399(18) 0.0208(9) Uani 1 1 d . . .
C58 C 0.4356(3) 0.2922(2) 0.40057(17) 0.0203(8) Uani 1 1 d . . .
C59 C 0.5058(3) 0.2921(3) 0.45260(19) 0.0310(10) Uani 1 1 d . . .
H59 H 0.5604 0.3374 0.4630 0.037 Uiso 1 1 calc R . .
C60 C 0.4959(4) 0.2251(3) 0.4896(2) 0.0386(12) Uani 1 1 d . . .
H60 H 0.5438 0.2252 0.5246 0.046 Uiso 1 1 calc R . .
C61 C 0.4148(3) 0.1588(3) 0.4745(2) 0.0333(11) Uani 1 1 d . . .
H61 H 0.4072 0.1141 0.4995 0.040 Uiso 1 1 calc R . .
C62 C 0.3443(3) 0.1582(3) 0.42203(19) 0.0256(9) Uani 1 1 d . . .
H62 H 0.2900 0.1125 0.4122 0.031 Uiso 1 1 calc R . .
C63 C 0.3524(3) 0.2244(2) 0.38335(17) 0.0201(8) Uani 1 1 d . . .
C64 C 0.1637(3) 0.1187(2) 0.31524(18) 0.0222(9) Uani 1 1 d . . .
C65 C 0.1504(3) 0.0577(3) 0.2696(2) 0.0356(11) Uani 1 1 d . . .
H65 H 0.1899 0.0672 0.2413 0.043 Uiso 1 1 calc R . .
C66 C 0.0795(4) -0.0173(3) 0.2652(2) 0.0483(14) Uani 1 1 d . . .
H66 H 0.0710 -0.0573 0.2339 0.058 Uiso 1 1 calc R . .
C67 C 0.0216(4) -0.0322(3) 0.3072(3) 0.0497(14) Uani 1 1 d . . .
H67 H -0.0264 -0.0822 0.3044 0.060 Uiso 1 1 calc R . .
C68 C 0.0349(3) 0.0269(3) 0.3534(2) 0.0410(12) Uani 1 1 d . . .
H68 H -0.0039 0.0159 0.3820 0.049 Uiso 1 1 calc R . .
C69 C 0.1048(3) 0.1025(3) 0.3586(2) 0.0280(10) Uani 1 1 d . . .
C70 C 0.1168(3) 0.1628(3) 0.4118(2) 0.0344(11) Uani 1 1 d . . .
C71 C 0.3281(3) 0.5121(2) 0.12224(17) 0.0208(9) Uani 1 1 d . . .
C72 C 0.3266(3) 0.4488(2) 0.07331(18) 0.0242(9) Uani 1 1 d . . .
C73 C 0.3651(4) 0.4819(3) 0.0253(2) 0.0407(12) Uani 1 1 d . . .
H73 H 0.3899 0.5398 0.0254 0.049 Uiso 1 1 calc R . .
C74 C 0.3673(6) 0.4304(3) -0.0227(2) 0.068(2) Uani 1 1 d . . .
H74 H 0.3933 0.4535 -0.0547 0.082 Uiso 1 1 calc R . .
C75 C 0.3311(6) 0.3455(4) -0.0229(2) 0.076(2) Uani 1 1 d . . .
H75 H 0.3324 0.3106 -0.0551 0.091 Uiso 1 1 calc R . .
C76 C 0.2925(4) 0.3109(3) 0.0248(2) 0.0484(15) Uani 1 1 d . . .
H76 H 0.2678 0.2529 0.0241 0.058 Uiso 1 1 calc R . .
C77 C 0.2901(3) 0.3613(2) 0.07355(18) 0.0257(9) Uani 1 1 d . . .
C78 C 0.2129(3) 0.1985(2) 0.12320(17) 0.0222(9) Uani 1 1 d . . .
C79 C 0.1138(3) 0.1588(3) 0.1218(2) 0.0293(10) Uani 1 1 d . . .
H79 H 0.0692 0.1914 0.1266 0.035 Uiso 1 1 calc R . .
C80 C 0.0811(4) 0.0723(3) 0.1135(2) 0.0385(12) Uani 1 1 d . . .
H80 H 0.0153 0.0471 0.1136 0.046 Uiso 1 1 calc R . .
C81 C 0.1456(4) 0.0237(3) 0.1052(2) 0.0419(13) Uani 1 1 d . . .
H81 H 0.1234 -0.0346 0.0993 0.050 Uiso 1 1 calc R . .
C82 C 0.2433(3) 0.0608(3) 0.1056(2) 0.0361(11) Uani 1 1 d . . .
H82 H 0.2861 0.0272 0.0991 0.043 Uiso 1 1 calc R . .
C83 C 0.2788(3) 0.1476(2) 0.11566(18) 0.0231(9) Uani 1 1 d . . .
C84 C 0.3874(3) 0.1788(3) 0.11582(19) 0.0251(9) Uani 1 1 d . . .
Co1 Co -0.06081(4) 0.68926(4) 0.33173(2) 0.02474(13) Uani 1 1 d . . .
Co2 Co 0.10730(4) 0.69137(3) 0.25642(2) 0.02015(12) Uani 1 1 d . . .
Co3 Co 0.44832(4) 0.69320(3) 0.16820(2) 0.02073(12) Uani 1 1 d . . .
Co4 Co 0.44588(4) 0.54966(3) 0.36198(3) 0.02340(13) Uani 1 1 d . . .
Co5 Co 0.25988(4) 0.57753(3) 0.23116(2) 0.01902(12) Uani 1 1 d . . .
Co6 Co 0.09881(4) 0.43144(3) 0.15414(3) 0.02340(13) Uani 1 1 d . . .
Co7 Co 0.28666(4) 0.40465(3) 0.27331(2) 0.01907(12) Uani 1 1 d . . .
Co8 Co 0.08889(4) 0.29482(3) 0.33391(2) 0.02060(12) Uani 1 1 d . . .
Co9 Co 0.41961(4) 0.27835(3) 0.23850(2) 0.01944(12) Uani 1 1 d . . .
Co10 Co 0.59465(4) 0.28997(3) 0.16894(2) 0.02340(13) Uani 1 1 d . . .
O1 O 0.5155(2) 0.64936(18) 0.24833(13) 0.0297(7) Uani 1 1 d . . .
O2 O 0.5763(2) 0.62254(18) 0.34269(13) 0.0303(7) Uani 1 1 d . . .
O3 O 0.5819(2) 0.73982(18) 0.15388(13) 0.0283(7) Uani 1 1 d . . .
O4 O 0.7067(2) 0.65424(17) 0.20148(13) 0.0258(6) Uani 1 1 d . . .
O5 O 0.8971(2) 0.75571(18) 0.25922(12) 0.0260(6) Uani 1 1 d . . .
O6 O 0.9971(2) 0.7317(2) 0.20036(13) 0.0337(7) Uani 1 1 d . . .
O7 O 0.0609(2) 0.52476(17) 0.10436(12) 0.0280(7) Uani 1 1 d . . .
O8 O 0.12417(19) 0.60903(17) 0.18633(12) 0.0214(6) Uani 1 1 d . . .
O9 O 0.21124(19) 0.78159(16) 0.23081(12) 0.0209(6) Uani 1 1 d . . .
O10 O 0.32109(19) 0.69357(16) 0.19779(12) 0.0197(6) Uani 1 1 d . . .
O11 O 0.4216(4) 0.8474(2) 0.03626(18) 0.0694(13) Uani 1 1 d . . .
O12 O 0.3847(2) 0.74026(18) 0.09203(13) 0.0281(7) Uani 1 1 d . . .
O13 O 0.1373(2) 0.41721(17) 0.36836(13) 0.0278(7) Uani 1 1 d . . .
O14 O 0.2940(2) 0.47228(17) 0.36473(13) 0.0254(6) Uani 1 1 d . . .
O15 O 0.3947(2) 0.65394(17) 0.36579(13) 0.0254(6) Uani 1 1 d . . .
O16 O 0.21865(19) 0.63391(16) 0.30357(11) 0.0192(6) Uani 1 1 d . . .
O17 O 0.0901(2) 0.74299(17) 0.33722(12) 0.0257(6) Uani 1 1 d . . .
O18 O 0.1075(2) 0.8362(2) 0.41279(15) 0.0437(9) Uani 1 1 d . . .
O19 O -0.0360(2) 0.36263(19) 0.16137(13) 0.0304(7) Uani 1 1 d . . .
O20 O 0.0164(2) 0.34004(18) 0.25707(13) 0.0296(7) Uani 1 1 d . . .
O21 O -0.1734(2) 0.33501(16) 0.30498(13) 0.0244(6) Uani 1 1 d . . .
O22 O -0.0441(2) 0.25513(18) 0.35402(12) 0.0262(6) Uani 1 1 d . . .
O23 O -0.3593(2) 0.22511(17) 0.24236(12) 0.0248(6) Uani 1 1 d . . .
O24 O -0.4750(2) 0.2308(2) 0.29425(13) 0.0359(8) Uani 1 1 d . . .
O25 O 0.0943(4) 0.1362(2) 0.45843(18) 0.0755(14) Uani 1 1 d . . .
O26 O 0.1528(2) 0.24122(18) 0.40618(13) 0.0282(7) Uani 1 1 d . . .
O27 O 0.21143(19) 0.28890(16) 0.30043(12) 0.0197(6) Uani 1 1 d . . .
O28 O 0.3094(2) 0.19289(16) 0.26282(12) 0.0218(6) Uani 1 1 d . . .
O29 O 0.40883(19) 0.35785(16) 0.30790(12) 0.0208(6) Uani 1 1 d . . .
O30 O 0.4937(2) 0.43792(18) 0.38832(14) 0.0366(8) Uani 1 1 d . . .
O31 O 0.4054(2) 0.57110(17) 0.13476(13) 0.0281(7) Uani 1 1 d . . .
O32 O 0.2569(2) 0.50698(16) 0.14783(12) 0.0236(6) Uani 1 1 d . . .
O33 O 0.1380(2) 0.33210(17) 0.12964(13) 0.0286(7) Uani 1 1 d . . .
O34 O 0.31197(19) 0.34395(16) 0.19383(11) 0.0195(6) Uani 1 1 d . . .
O35 O 0.4213(2) 0.1494(2) 0.07708(15) 0.0445(9) Uani 1 1 d . . .
O36 O 0.4408(2) 0.23322(17) 0.15843(12) 0.0252(6) Uani 1 1 d . . .
O37 O 0.37326(19) 0.52326(15) 0.27305(12) 0.0196(6) Uani 1 1 d . . .
H37A H 0.4147 0.5232 0.2509 0.023 Uiso 1 1 d R . .
O38 O -0.0171(2) 0.59673(17) 0.27531(13) 0.0271(7) Uani 1 1 d . . .
H38A H 0.0012 0.5567 0.2950 0.032 Uiso 1 1 d R . .
H38B H -0.0615 0.5774 0.2440 0.032 Uiso 1 1 d R . .
O39 O 0.17310(19) 0.45892(16) 0.23838(12) 0.0208(6) Uani 1 1 d . . .
H39A H 0.1348 0.4601 0.2624 0.025 Uiso 1 1 d R . .
O40 O -0.0883(3) 0.7787(2) 0.39062(14) 0.0411(8) Uani 1 1 d . . .
H40A H -0.0261 0.8133 0.4118 0.062 Uiso 1 1 d R . .
H40B H -0.1275 0.8135 0.3676 0.062 Uiso 1 1 d R . .
O41 O -0.2049(2) 0.6171(2) 0.31134(15) 0.0422(8) Uani 1 1 d . . .
H41A H -0.2401 0.6340 0.2743 0.063 Uiso 1 1 d R . .
H41B H -0.2034 0.5586 0.3070 0.063 Uiso 1 1 d R . .
O42 O -0.0303(3) 0.6226(2) 0.40682(14) 0.0427(8) Uani 1 1 d . . .
H42A H 0.0264 0.6552 0.4348 0.064 Uiso 1 1 d R . .
H42B H -0.0867 0.6117 0.4252 0.064 Uiso 1 1 d R . .
O43 O 0.5159(3) 0.5735(2) 0.45648(14) 0.0498(9) Uani 1 1 d . . .
H43B H 0.5773 0.5965 0.4612 0.060 Uiso 1 1 d R . .
H43A H 0.4841 0.6071 0.4680 0.060 Uiso 1 1 d R . .
O44 O 0.5475(2) 0.37518(17) 0.22562(13) 0.0270(7) Uani 1 1 d . . .
H44A H 0.5309 0.4169 0.2073 0.032 Uiso 1 1 d R . .
H44B H 0.5900 0.3921 0.2582 0.032 Uiso 1 1 d R . .
O45 O 0.5646(2) 0.3646(2) 0.09693(14) 0.0386(8) Uani 1 1 d . . .
H45A H 0.5710 0.4214 0.1119 0.058 Uiso 1 1 d R . .
H45B H 0.4980 0.3428 0.0744 0.058 Uiso 1 1 d R . .
O46 O 0.7388(2) 0.36520(19) 0.19147(14) 0.0368(8) Uani 1 1 d . . .
H46A H 0.7702 0.3540 0.2313 0.055 Uiso 1 1 d R . .
H46B H 0.7760 0.3521 0.1633 0.055 Uiso 1 1 d R . .
O47 O 0.6203(2) 0.20391(19) 0.10840(14) 0.0353(7) Uani 1 1 d . . .
H47B H 0.6471 0.2341 0.0773 0.053 Uiso 1 1 d R . .
H47A H 0.5587 0.1653 0.0908 0.053 Uiso 1 1 d R . .
O48 O 0.6879(4) 0.3292(3) 0.02449(19) 0.0933(17) Uani 1 1 d . . .
H48A H 0.6822 0.2791 0.0109 0.112 Uiso 1 1 d R . .
H48B H 0.6299 0.3388 0.0186 0.112 Uiso 1 1 d R . .
O49 O 0.8423(4) 0.4612(5) 0.0743(3) 0.166(3) Uani 1 1 d . . .
H49A H 0.7920 0.4213 0.0609 0.199 Uiso 1 1 d R . .
H49B H 0.8337 0.4844 0.1058 0.199 Uiso 1 1 d R . .
O50 O 0.9696(2) 0.47311(18) 0.35237(14) 0.0366(8) Uani 1 1 d . . .
H50A H 0.9162 0.4359 0.3399 0.044 Uiso 1 1 d R . .
H50B H 0.9557 0.5154 0.3680 0.044 Uiso 1 1 d R . .
O51 O 0.8297(3) 0.5451(2) 0.17689(17) 0.0574(10) Uani 1 1 d . . .
H51B H 0.7934 0.5778 0.1840 0.069 Uiso 1 1 d R . .
H51A H 0.8137 0.4985 0.1928 0.086 Uiso 1 1 d R . .
O52 O 0.6847(3) 0.4232(3) 0.32697(19) 0.0887(16) Uani 1 1 d . . .
H52A H 0.7341 0.4023 0.3248 0.106 Uiso 1 1 d R . .
H52B H 0.7041 0.4646 0.3530 0.106 Uiso 1 1 d R . .
O53 O 0.5694(2) 0.50985(18) 0.16041(14) 0.0342(7) Uani 1 1 d . . .
H53A H 0.6157 0.5530 0.1737 0.041 Uiso 1 1 d R . .
H53B H 0.5148 0.5256 0.1514 0.041 Uiso 1 1 d R . .
O54 O 0.7149(7) 0.5543(7) 0.4026(5) 0.062(3) Uani 0.37 1 d P . .
H54A H 0.6574 0.5219 0.3972 0.075 Uiso 0.37 1 d PR . .
H54B H 0.7195 0.5923 0.4296 0.075 Uiso 0.37 1 d PR . .
O55 O 0.9769(3) 0.7000(3) 0.51391(17) 0.0692(12) Uani 1 1 d . . .
H55A H 0.9428 0.7148 0.5370 0.083 Uiso 1 1 d R . .
H55B H 0.9613 0.7204 0.4800 0.083 Uiso 1 1 d R . .
O56 O 0.2839(4) 0.3320(4) 0.5122(3) 0.127(2) Uani 1 1 d . . .
H56A H 0.2743 0.2809 0.5217 0.153 Uiso 1 1 d R . .
H56B H 0.2517 0.3382 0.4772 0.153 Uiso 1 1 d R . .
O57 O 0.3708(4) 0.9933(3) 0.9852(2) 0.115(2) Uani 1 1 d . . .
H57A H 0.3873 0.9507 1.0022 0.138 Uiso 1 1 d R . .
H57B H 0.3857 1.0343 1.0114 0.138 Uiso 1 1 d R . .
O58 O 0.0685(8) -0.0005(8) 0.5244(6) 0.139(5) Uani 0.50 1 d P . .
H58A H 0.0608 0.0386 0.5006 0.167 Uiso 0.50 1 d PR . .
H58B H 0.0123 -0.0335 0.5231 0.167 Uiso 0.50 1 d PR . .
O59 O 0.4933(19) 0.2993(16) 0.9889(10) 0.036(6) Uani 0.13 1 d P . .
H59A H 0.4710 0.2851 0.9517 0.044 Uiso 0.13 1 d PR . .
H59B H 0.4723 0.2582 1.0091 0.044 Uiso 0.13 1 d PR . .
P1 P 0.68310(7) 0.74012(6) 0.19262(5) 0.0202(2) Uani 1 1 d . . .
P2 P 0.26515(7) 0.76524(6) 0.18308(5) 0.0179(2) Uani 1 1 d . . .
P3 P 0.29341(7) 0.67148(6) 0.36142(4) 0.0184(2) Uani 1 1 d . . .
P4 P -0.14680(7) 0.25041(6) 0.31442(5) 0.0197(2) Uani 1 1 d . . .
P5 P 0.26036(7) 0.21238(6) 0.31214(4) 0.0171(2) Uani 1 1 d . . .
P6 P 0.23944(8) 0.31323(6) 0.13459(5) 0.0193(2) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds 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
C1 O2 1.258(5) . ?
C1 O1 1.263(5) . ?
C1 C2 1.512(6) . ?
C2 C3 1.389(6) . ?
C2 C7 1.410(6) . ?
C3 C4 1.376(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(6) . ?
C6 H6 0.9300 . ?
C7 P1 1.819(4) . ?
C8 C9 1.395(6) . ?
C8 C13 1.412(5) . ?
C8 P1 1.820(4) . ?
C9 C10 1.387(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.383(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.501(6) . ?
C14 O6 1.251(5) . ?
C14 O5 1.257(5) . ?
C15 O7 1.256(5) . ?
C15 O8 1.271(5) . ?
C15 C16 1.481(5) . ?
C16 C17 1.391(6) . ?
C16 C21 1.412(5) . ?
C17 C18 1.377(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.397(5) . ?
C20 H20 0.9300 . ?
C21 P2 1.828(4) . ?
C22 C23 1.395(6) . ?
C22 C27 1.420(6) . ?
C22 P2 1.822(4) . ?
C23 C24 1.386(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.372(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.384(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.499(6) . ?
C28 O11 1.230(5) . ?
C28 O12 1.275(5) . ?
C29 O18 1.220(5) . ?
C29 O17 1.297(5) . ?
C29 C30 1.510(6) . ?
C30 C35 1.390(6) . ?
C30 C31 1.398(5) . ?
C31 C32 1.398(6) . ?
C31 P3 1.824(4) . ?
C32 C33 1.379(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.377(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.382(6) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.393(5) . ?
C36 C41 1.413(5) . ?
C36 P3 1.802(4) . ?
C37 C38 1.380(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.370(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.383(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.394(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.516(5) . ?
C42 O14 1.255(5) . ?
C42 O13 1.266(5) . ?
C43 O20 1.255(5) . ?
C43 O19 1.263(5) . ?
C43 C44 1.499(6) . ?
C44 C45 1.394(6) . ?
C44 C49 1.408(6) . ?
C45 C46 1.377(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.366(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.389(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.386(6) . ?
C48 H48 0.9300 . ?
C49 P4 1.822(4) . ?
C50 C51 1.397(6) . ?
C50 C55 1.414(5) . ?
C50 P4 1.821(4) . ?
C51 C52 1.386(6) . ?
C51 H51 0.9300 . ?
C52 C53 1.370(6) . ?
C52 H52 0.9300 . ?
C53 C54 1.390(6) . ?
C53 H53 0.9300 . ?
C54 C55 1.381(6) . ?
C54 H54 0.9300 . ?
C55 C56 1.515(6) . ?
C56 O24 1.252(5) . ?
C56 O23 1.255(5) . ?
C57 O30 1.234(5) . ?
C57 O29 1.277(5) . ?
C57 C58 1.495(5) . ?
C58 C59 1.377(6) . ?
C58 C63 1.407(5) . ?
C59 C60 1.385(6) . ?
C59 H59 0.9300 . ?
C60 C61 1.371(6) . ?
C60 H60 0.9300 . ?
C61 C62 1.383(6) . ?
C61 H61 0.9300 . ?
C62 C63 1.398(5) . ?
C62 H62 0.9300 . ?
C63 P5 1.832(4) . ?
C64 C65 1.384(6) . ?
C64 C69 1.411(6) . ?
C64 P5 1.822(4) . ?
C65 C66 1.386(6) . ?
C65 H65 0.9300 . ?
C66 C67 1.375(7) . ?
C66 H66 0.9300 . ?
C67 C68 1.372(7) . ?
C67 H67 0.9300 . ?
C68 C69 1.384(6) . ?
C68 H68 0.9300 . ?
C69 C70 1.509(6) . ?
C70 O25 1.227(5) . ?
C70 O26 1.284(5) . ?
C71 O32 1.252(5) . ?
C71 O31 1.265(5) . ?
C71 C72 1.502(5) . ?
C72 C73 1.383(6) . ?
C72 C77 1.405(5) . ?
C73 C74 1.380(7) . ?
C73 H73 0.9300 . ?
C74 C75 1.363(7) . ?
C74 H74 0.9300 . ?
C75 C76 1.386(7) . ?
C75 H75 0.9300 . ?
C76 C77 1.383(6) . ?
C76 H76 0.9300 . ?
C77 P6 1.803(4) . ?
C78 C79 1.401(6) . ?
C78 C83 1.408(6) . ?
C78 P6 1.826(4) . ?
C79 C80 1.377(6) . ?
C79 H79 0.9300 . ?
C80 C81 1.370(7) . ?
C80 H80 0.9300 . ?
C81 C82 1.377(6) . ?
C81 H81 0.9300 . ?
C82 C83 1.390(6) . ?
C82 H82 0.9300 . ?
C83 C84 1.506(6) . ?
C84 O35 1.226(5) . ?
C84 O36 1.295(5) . ?
Co1 O5 2.037(3) 1_455 ?
Co1 O42 2.053(3) . ?
Co1 O41 2.069(3) . ?
Co1 O17 2.096(3) . ?
Co1 O40 2.119(3) . ?
Co1 O38 2.235(3) . ?
Co2 O9 2.020(3) . ?
Co2 O6 2.027(3) 1_455 ?
Co2 O17 2.096(3) . ?
Co2 O16 2.110(3) . ?
Co2 O8 2.157(3) . ?
Co2 O38 2.188(3) . ?
Co3 O3 1.969(3) . ?
Co3 O12 2.018(3) . ?
Co3 O31 2.034(3) . ?
Co3 O10 2.048(3) . ?
Co3 O1 2.082(3) . ?
Co4 O15 1.991(3) . ?
Co4 O37 2.063(3) . ?
Co4 O2 2.095(3) . ?
Co4 O30 2.122(3) . ?
Co4 O43 2.163(3) . ?
Co4 O14 2.251(3) . ?
Co5 O37 2.060(3) . ?
Co5 O39 2.075(3) . ?
Co5 O10 2.116(3) . ?
Co5 O16 2.123(3) . ?
Co5 O8 2.143(3) . ?
Co5 O32 2.196(3) . ?
Co6 O33 1.931(3) . ?
Co6 O39 1.978(3) . ?
Co6 O7 2.002(3) . ?
Co6 O19 2.027(3) . ?
Co6 O32 2.335(3) . ?
Co7 O39 2.020(3) . ?
Co7 O37 2.046(3) . ?
Co7 O29 2.047(3) . ?
Co7 O27 2.116(3) . ?
Co7 O34 2.184(3) . ?
Co7 O14 2.317(3) . ?
Co8 O22 1.998(3) . ?
Co8 O26 2.008(3) . ?
Co8 O13 2.047(3) . ?
Co8 O27 2.052(3) . ?
Co8 O20 2.062(3) . ?
Co9 O28 2.023(3) . ?
Co9 O24 2.038(3) 1_655 ?
Co9 O36 2.062(3) . ?
Co9 O29 2.083(3) . ?
Co9 O34 2.136(3) . ?
Co9 O44 2.195(3) . ?
Co10 O23 2.052(3) 1_655 ?
Co10 O45 2.077(3) . ?
Co10 O46 2.088(3) . ?
Co10 O47 2.094(3) . ?
Co10 O36 2.128(3) . ?
Co10 O44 2.181(3) . ?
O3 P1 1.513(3) . ?
O4 P1 1.511(3) . ?
O5 Co1 2.037(3) 1_655 ?
O6 Co2 2.027(3) 1_655 ?
O9 P2 1.504(3) . ?
O10 P2 1.547(3) . ?
O15 P3 1.503(3) . ?
O16 P3 1.530(3) . ?
O21 P4 1.509(3) . ?
O22 P4 1.524(3) . ?
O23 Co10 2.052(3) 1_455 ?
O24 Co9 2.038(3) 1_455 ?
O27 P5 1.550(3) . ?
O28 P5 1.502(3) . ?
O33 P6 1.511(3) . ?
O34 P6 1.517(3) . ?
O37 H37A 0.8499 . ?
O38 H38A 0.8500 . ?
O38 H38B 0.8500 . ?
O39 H39A 0.8498 . ?
O40 H40A 0.9600 . ?
O40 H40B 0.9600 . ?
O41 H41A 0.9599 . ?
O41 H41B 0.9601 . ?
O42 H42A 0.9599 . ?
O42 H42B 0.9600 . ?
O43 H43B 0.8500 . ?
O43 H43A 0.8497 . ?
O44 H44A 0.8501 . ?
O44 H44B 0.8501 . ?
O45 H45A 0.9600 . ?
O45 H45B 0.9600 . ?
O46 H46A 0.9600 . ?
O46 H46B 0.9600 . ?
O47 H47B 0.9602 . ?
O47 H47A 0.9599 . ?
O48 H48A 0.8499 . ?
O48 H48B 0.8499 . ?
O49 H49A 0.8501 . ?
O49 H49B 0.8497 . ?
O50 H50A 0.8499 . ?
O50 H50B 0.8499 . ?
O51 H51B 0.8500 . ?
O51 H51A 0.8501 . ?
O52 H52A 0.8501 . ?
O52 H52B 0.8500 . ?
O53 H53A 0.8500 . ?
O53 H53B 0.8501 . ?
O54 H54A 0.8500 . ?
O54 H54B 0.8500 . ?
O55 H55A 0.8499 . ?
O55 H55B 0.8499 . ?
O56 H56A 0.8501 . ?
O56 H56B 0.8499 . ?
O57 H57A 0.8501 . ?
O57 H57B 0.8498 . ?
O58 H58A 0.8502 . ?
O58 H58B 0.8499 . ?
O59 H59A 0.8500 . ?
O59 H59B 0.8500 . ?

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 C1 O1 124.0(4) . . ?
O2 C1 C2 116.8(4) . . ?
O1 C1 C2 119.1(4) . . ?
C3 C2 C7 119.8(4) . . ?
C3 C2 C1 117.2(4) . . ?
C7 C2 C1 123.0(4) . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 121.3(4) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C2 118.0(4) . . ?
C6 C7 P1 119.6(3) . . ?
C2 C7 P1 122.4(3) . . ?
C9 C8 C13 117.9(4) . . ?
C9 C8 P1 116.5(3) . . ?
C13 C8 P1 124.7(3) . . ?
C10 C9 C8 121.9(4) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C11 C10 C9 119.5(4) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 119.7(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 121.2(4) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C8 119.7(4) . . ?
C12 C13 C14 117.2(4) . . ?
C8 C13 C14 123.1(4) . . ?
O6 C14 O5 125.4(4) . . ?
O6 C14 C13 116.3(4) . . ?
O5 C14 C13 118.2(4) . . ?
O7 C15 O8 121.7(4) . . ?
O7 C15 C16 119.5(4) . . ?
O8 C15 C16 118.8(3) . . ?
C17 C16 C21 120.1(4) . . ?
C17 C16 C15 117.9(4) . . ?
C21 C16 C15 122.0(4) . . ?
C18 C17 C16 121.5(4) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 118.6(4) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C20 C19 C18 120.8(4) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 121.8(4) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C16 117.1(4) . . ?
C20 C21 P2 117.9(3) . . ?
C16 C21 P2 124.9(3) . . ?
C23 C22 C27 118.2(4) . . ?
C23 C22 P2 114.7(3) . . ?
C27 C22 P2 127.0(3) . . ?
C24 C23 C22 121.3(5) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C23 119.9(5) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.0(5) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 121.4(5) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C22 119.1(4) . . ?
C26 C27 C28 118.4(4) . . ?
C22 C27 C28 122.3(4) . . ?
O11 C28 O12 123.0(5) . . ?
O11 C28 C27 119.1(4) . . ?
O12 C28 C27 117.9(4) . . ?
O18 C29 O17 123.7(4) . . ?
O18 C29 C30 118.9(4) . . ?
O17 C29 C30 117.3(4) . . ?
C35 C30 C31 120.1(4) . . ?
C35 C30 C29 114.7(4) . . ?
C31 C30 C29 125.2(4) . . ?
C32 C31 C30 117.9(4) . . ?
C32 C31 P3 113.7(3) . . ?
C30 C31 P3 128.3(3) . . ?
C33 C32 C31 122.0(4) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C34 C33 C32 119.1(4) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C33 C34 C35 120.6(4) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C30 120.3(4) . . ?
C34 C35 H35 119.9 . . ?
C30 C35 H35 119.9 . . ?
C37 C36 C41 118.0(4) . . ?
C37 C36 P3 120.5(3) . . ?
C41 C36 P3 121.5(3) . . ?
C38 C37 C36 122.0(4) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C39 C38 C37 119.2(4) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C38 C39 C40 120.8(4) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C39 C40 C41 120.4(4) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C36 119.4(4) . . ?
C40 C41 C42 115.0(4) . . ?
C36 C41 C42 125.6(4) . . ?
O14 C42 O13 123.2(4) . . ?
O14 C42 C41 121.9(4) . . ?
O13 C42 C41 114.9(4) . . ?
O20 C43 O19 122.8(4) . . ?
O20 C43 C44 119.1(4) . . ?
O19 C43 C44 118.0(4) . . ?
C45 C44 C49 119.1(4) . . ?
C45 C44 C43 117.4(4) . . ?
C49 C44 C43 123.4(4) . . ?
C46 C45 C44 121.0(4) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C47 C46 C45 120.4(4) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 119.4(4) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
C49 C48 C47 121.7(4) . . ?
C49 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
C48 C49 C44 118.3(4) . . ?
C48 C49 P4 119.0(3) . . ?
C44 C49 P4 122.5(3) . . ?
C51 C50 C55 117.9(4) . . ?
C51 C50 P4 116.1(3) . . ?
C55 C50 P4 125.5(3) . . ?
C52 C51 C50 122.0(4) . . ?
C52 C51 H51 119.0 . . ?
C50 C51 H51 119.0 . . ?
C53 C52 C51 119.4(4) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C52 C53 C54 120.0(4) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 121.4(4) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C54 C55 C50 119.3(4) . . ?
C54 C55 C56 116.8(4) . . ?
C50 C55 C56 123.9(4) . . ?
O24 C56 O23 125.2(4) . . ?
O24 C56 C55 116.4(4) . . ?
O23 C56 C55 118.4(3) . . ?
O30 C57 O29 122.2(4) . . ?
O30 C57 C58 120.4(4) . . ?
O29 C57 C58 117.4(3) . . ?
C59 C58 C63 121.1(4) . . ?
C59 C58 C57 117.7(4) . . ?
C63 C58 C57 121.2(3) . . ?
C58 C59 C60 120.6(4) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
C61 C60 C59 119.5(4) . . ?
C61 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
C60 C61 C62 120.2(4) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C61 C62 C63 121.7(4) . . ?
C61 C62 H62 119.1 . . ?
C63 C62 H62 119.1 . . ?
C62 C63 C58 116.8(4) . . ?
C62 C63 P5 117.8(3) . . ?
C58 C63 P5 125.3(3) . . ?
C65 C64 C69 118.6(4) . . ?
C65 C64 P5 114.0(3) . . ?
C69 C64 P5 127.4(3) . . ?
C64 C65 C66 121.4(5) . . ?
C64 C65 H65 119.3 . . ?
C66 C65 H65 119.3 . . ?
C67 C66 C65 119.6(5) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C68 C67 C66 119.9(4) . . ?
C68 C67 H67 120.1 . . ?
C66 C67 H67 120.1 . . ?
C67 C68 C69 121.6(5) . . ?
C67 C68 H68 119.2 . . ?
C69 C68 H68 119.2 . . ?
C68 C69 C64 118.9(4) . . ?
C68 C69 C70 118.2(4) . . ?
C64 C69 C70 122.9(4) . . ?
O25 C70 O26 122.6(5) . . ?
O25 C70 C69 120.2(4) . . ?
O26 C70 C69 117.2(4) . . ?
O32 C71 O31 122.9(4) . . ?
O32 C71 C72 122.0(4) . . ?
O31 C71 C72 115.1(3) . . ?
C73 C72 C77 119.5(4) . . ?
C73 C72 C71 115.5(4) . . ?
C77 C72 C71 125.0(4) . . ?
C74 C73 C72 121.1(4) . . ?
C74 C73 H73 119.5 . . ?
C72 C73 H73 119.4 . . ?
C75 C74 C73 119.6(5) . . ?
C75 C74 H74 120.2 . . ?
C73 C74 H74 120.2 . . ?
C74 C75 C76 120.3(5) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C77 C76 C75 121.1(5) . . ?
C77 C76 H76 119.5 . . ?
C75 C76 H76 119.5 . . ?
C76 C77 C72 118.4(4) . . ?
C76 C77 P6 119.4(3) . . ?
C72 C77 P6 122.2(3) . . ?
C79 C78 C83 118.2(4) . . ?
C79 C78 P6 113.8(3) . . ?
C83 C78 P6 128.0(3) . . ?
C80 C79 C78 121.4(4) . . ?
C80 C79 H79 119.3 . . ?
C78 C79 H79 119.3 . . ?
C81 C80 C79 119.8(4) . . ?
C81 C80 H80 120.1 . . ?
C79 C80 H80 120.1 . . ?
C80 C81 C82 120.3(4) . . ?
C80 C81 H81 119.8 . . ?
C82 C81 H81 119.8 . . ?
C81 C82 C83 121.0(4) . . ?
C81 C82 H82 119.5 . . ?
C83 C82 H82 119.5 . . ?
C82 C83 C78 119.3(4) . . ?
C82 C83 C84 115.0(4) . . ?
C78 C83 C84 125.7(4) . . ?
O35 C84 O36 123.6(4) . . ?
O35 C84 C83 118.6(4) . . ?
O36 C84 C83 117.8(4) . . ?
O5 Co1 O42 174.86(13) 1_455 . ?
O5 Co1 O41 86.49(12) 1_455 . ?
O42 Co1 O41 89.78(14) . . ?
O5 Co1 O17 92.02(11) 1_455 . ?
O42 Co1 O17 92.42(13) . . ?
O41 Co1 O17 166.56(13) . . ?
O5 Co1 O40 91.21(12) 1_455 . ?
O42 Co1 O40 85.64(13) . . ?
O41 Co1 O40 95.66(14) . . ?
O17 Co1 O40 97.72(12) . . ?
O5 Co1 O38 92.12(11) 1_455 . ?
O42 Co1 O38 91.35(12) . . ?
O41 Co1 O38 88.98(12) . . ?
O17 Co1 O38 77.72(10) . . ?
O40 Co1 O38 174.45(12) . . ?
O9 Co2 O6 90.91(12) . 1_455 ?
O9 Co2 O17 103.78(11) . . ?
O6 Co2 O17 97.67(12) 1_455 . ?
O9 Co2 O16 90.71(10) . . ?
O6 Co2 O16 170.61(11) 1_455 . ?
O17 Co2 O16 90.93(10) . . ?
O9 Co2 O8 87.27(10) . . ?
O6 Co2 O8 92.15(11) 1_455 . ?
O17 Co2 O8 165.02(11) . . ?
O16 Co2 O8 78.69(10) . . ?
O9 Co2 O38 173.55(11) . . ?
O6 Co2 O38 82.85(12) 1_455 . ?
O17 Co2 O38 78.78(11) . . ?
O16 Co2 O38 95.19(10) . . ?
O8 Co2 O38 91.33(10) . . ?
O3 Co3 O12 91.06(12) . . ?
O3 Co3 O31 107.74(12) . . ?
O12 Co3 O31 94.69(12) . . ?
O3 Co3 O10 156.70(12) . . ?
O12 Co3 O10 86.98(11) . . ?
O31 Co3 O10 95.56(11) . . ?
O3 Co3 O1 88.38(11) . . ?
O12 Co3 O1 177.79(12) . . ?
O31 Co3 O1 87.52(12) . . ?
O10 Co3 O1 92.69(11) . . ?
O15 Co4 O37 91.45(11) . . ?
O15 Co4 O2 89.30(12) . . ?
O37 Co4 O2 94.75(11) . . ?
O15 Co4 O30 160.52(13) . . ?
O37 Co4 O30 104.41(11) . . ?
O2 Co4 O30 100.37(12) . . ?
O15 Co4 O43 88.72(12) . . ?
O37 Co4 O43 177.21(13) . . ?
O2 Co4 O43 88.04(13) . . ?
O30 Co4 O43 74.89(12) . . ?
O15 Co4 O14 89.15(11) . . ?
O37 Co4 O14 74.96(10) . . ?
O2 Co4 O14 169.55(11) . . ?
O30 Co4 O14 84.25(12) . . ?
O43 Co4 O14 102.26(13) . . ?
O37 Co5 O39 82.67(10) . . ?
O37 Co5 O10 109.31(10) . . ?
O39 Co5 O10 162.92(10) . . ?
O37 Co5 O16 103.66(10) . . ?
O39 Co5 O16 94.00(10) . . ?
O10 Co5 O16 94.81(10) . . ?
O37 Co5 O8 168.62(10) . . ?
O39 Co5 O8 86.07(10) . . ?
O10 Co5 O8 81.35(10) . . ?
O16 Co5 O8 78.71(10) . . ?
O37 Co5 O32 87.87(10) . . ?
O39 Co5 O32 75.98(10) . . ?
O10 Co5 O32 91.96(10) . . ?
O16 Co5 O32 163.80(10) . . ?
O8 Co5 O32 87.81(10) . . ?
O33 Co6 O39 104.58(12) . . ?
O33 Co6 O7 128.88(13) . . ?
O39 Co6 O7 118.88(11) . . ?
O33 Co6 O19 91.79(12) . . ?
O39 Co6 O19 104.25(11) . . ?
O7 Co6 O19 101.60(12) . . ?
O33 Co6 O32 86.75(11) . . ?
O39 Co6 O32 74.64(10) . . ?
O7 Co6 O32 80.54(11) . . ?
O19 Co6 O32 177.86(11) . . ?
O39 Co7 O37 84.40(10) . . ?
O39 Co7 O29 175.74(11) . . ?
O37 Co7 O29 91.39(10) . . ?
O39 Co7 O27 102.06(10) . . ?
O37 Co7 O27 163.60(10) . . ?
O29 Co7 O27 82.17(10) . . ?
O39 Co7 O34 102.58(10) . . ?
O37 Co7 O34 100.85(10) . . ?
O29 Co7 O34 77.55(10) . . ?
O27 Co7 O34 92.50(10) . . ?
O39 Co7 O14 87.27(10) . . ?
O37 Co7 O14 73.81(10) . . ?
O29 Co7 O14 92.17(10) . . ?
O27 Co7 O14 91.30(10) . . ?
O34 Co7 O14 168.44(10) . . ?
O22 Co8 O26 90.45(11) . . ?
O22 Co8 O13 104.97(12) . . ?
O26 Co8 O13 96.97(12) . . ?
O22 Co8 O27 158.12(11) . . ?
O26 Co8 O27 86.10(11) . . ?
O13 Co8 O27 96.90(11) . . ?
O22 Co8 O20 87.27(11) . . ?
O26 Co8 O20 175.26(12) . . ?
O13 Co8 O20 87.63(12) . . ?
O27 Co8 O20 94.48(11) . . ?
O28 Co9 O24 91.21(12) . 1_655 ?
O28 Co9 O36 107.70(11) . . ?
O24 Co9 O36 97.23(12) 1_655 . ?
O28 Co9 O29 86.47(10) . . ?
O24 Co9 O29 91.65(12) 1_655 . ?
O36 Co9 O29 163.02(11) . . ?
O28 Co9 O34 89.39(10) . . ?
O24 Co9 O34 169.44(12) 1_655 . ?
O36 Co9 O34 92.63(11) . . ?
O29 Co9 O34 77.86(10) . . ?
O28 Co9 O44 172.00(11) . . ?
O24 Co9 O44 83.83(12) 1_655 . ?
O36 Co9 O44 79.24(10) . . ?
O29 Co9 O44 87.40(10) . . ?
O34 Co9 O44 94.34(10) . . ?
O23 Co10 O45 173.32(12) 1_655 . ?
O23 Co10 O46 84.82(12) 1_655 . ?
O45 Co10 O46 88.49(13) . . ?
O23 Co10 O47 93.22(12) 1_655 . ?
O45 Co10 O47 87.62(13) . . ?
O46 Co10 O47 97.63(13) . . ?
O23 Co10 O36 95.27(11) 1_655 . ?
O45 Co10 O36 91.27(12) . . ?
O46 Co10 O36 167.38(12) . . ?
O47 Co10 O36 94.96(11) . . ?
O23 Co10 O44 90.48(11) 1_655 . ?
O45 Co10 O44 89.47(12) . . ?
O46 Co10 O44 89.23(12) . . ?
O47 Co10 O44 172.47(12) . . ?
O36 Co10 O44 78.16(10) . . ?
C1 O1 Co3 146.0(3) . . ?
C1 O2 Co4 121.7(3) . . ?
P1 O3 Co3 130.00(18) . . ?
C14 O5 Co1 128.1(3) . 1_655 ?
C14 O6 Co2 131.6(3) . 1_655 ?
C15 O7 Co6 114.8(3) . . ?
C15 O8 Co5 120.9(2) . . ?
C15 O8 Co2 136.9(2) . . ?
Co5 O8 Co2 98.67(11) . . ?
P2 O9 Co2 122.79(15) . . ?
P2 O10 Co3 121.09(15) . . ?
P2 O10 Co5 123.91(15) . . ?
Co3 O10 Co5 113.62(12) . . ?
C28 O12 Co3 120.0(3) . . ?
C42 O13 Co8 139.9(3) . . ?
C42 O14 Co4 143.2(3) . . ?
C42 O14 Co7 121.8(3) . . ?
Co4 O14 Co7 89.65(10) . . ?
P3 O15 Co4 134.49(17) . . ?
P3 O16 Co2 124.80(15) . . ?
P3 O16 Co5 122.77(15) . . ?
Co2 O16 Co5 100.84(11) . . ?
C29 O17 Co1 123.5(3) . . ?
C29 O17 Co2 135.4(3) . . ?
Co1 O17 Co2 99.60(11) . . ?
C43 O19 Co6 117.5(3) . . ?
C43 O20 Co8 143.4(3) . . ?
P4 O22 Co8 128.65(17) . . ?
C56 O23 Co10 127.4(3) . 1_455 ?
C56 O24 Co9 133.2(3) . 1_455 ?
C70 O26 Co8 117.6(3) . . ?
P5 O27 Co8 120.24(15) . . ?
P5 O27 Co7 122.26(15) . . ?
Co8 O27 Co7 115.18(12) . . ?
P5 O28 Co9 122.19(15) . . ?
C57 O29 Co7 120.9(2) . . ?
C57 O29 Co9 133.3(2) . . ?
Co7 O29 Co9 104.39(11) . . ?
C57 O30 Co4 121.7(3) . . ?
C71 O31 Co3 139.5(3) . . ?
C71 O32 Co5 125.9(3) . . ?
C71 O32 Co6 146.2(3) . . ?
Co5 O32 Co6 87.18(10) . . ?
P6 O33 Co6 131.23(17) . . ?
P6 O34 Co9 124.36(15) . . ?
P6 O34 Co7 128.82(16) . . ?
Co9 O34 Co7 98.11(10) . . ?
C84 O36 Co9 134.7(3) . . ?
C84 O36 Co10 126.0(3) . . ?
Co9 O36 Co10 98.66(11) . . ?
Co7 O37 Co5 96.12(11) . . ?
Co7 O37 Co4 103.21(11) . . ?
Co5 O37 Co4 123.90(13) . . ?
Co7 O37 H37A 110.6 . . ?
Co5 O37 H37A 110.6 . . ?
Co4 O37 H37A 110.6 . . ?
Co2 O38 Co1 92.77(10) . . ?
Co2 O38 H38A 113.1 . . ?
Co1 O38 H38A 113.1 . . ?
Co2 O38 H38B 113.1 . . ?
Co1 O38 H38B 113.2 . . ?
H38A O38 H38B 110.6 . . ?
Co6 O39 Co7 120.89(13) . . ?
Co6 O39 Co5 100.89(11) . . ?
Co7 O39 Co5 96.49(11) . . ?
Co6 O39 H39A 112.2 . . ?
Co7 O39 H39A 112.2 . . ?
Co5 O39 H39A 112.2 . . ?
Co1 O40 H40A 109.3 . . ?
Co1 O40 H40B 109.3 . . ?
H40A O40 H40B 109.5 . . ?
Co1 O41 H41A 109.3 . . ?
Co1 O41 H41B 109.2 . . ?
H41A O41 H41B 109.5 . . ?
Co1 O42 H42A 109.4 . . ?
Co1 O42 H42B 109.3 . . ?
H42A O42 H42B 109.5 . . ?
Co4 O43 H43B 110.9 . . ?
Co4 O43 H43A 102.2 . . ?
H43B O43 H43A 111.3 . . ?
Co10 O44 Co9 93.18(10) . . ?
Co10 O44 H44A 113.1 . . ?
Co9 O44 H44A 113.1 . . ?
Co10 O44 H44B 113.0 . . ?
Co9 O44 H44B 113.0 . . ?
H44A O44 H44B 110.5 . . ?
Co10 O45 H45A 109.3 . . ?
Co10 O45 H45B 109.3 . . ?
H45A O45 H45B 109.5 . . ?
Co10 O46 H46A 109.3 . . ?
Co10 O46 H46B 109.3 . . ?
H46A O46 H46B 109.5 . . ?
Co10 O47 H47B 109.2 . . ?
Co10 O47 H47A 109.3 . . ?
H47B O47 H47A 109.5 . . ?
H48A O48 H48B 107.6 . . ?
H49A O49 H49B 108.5 . . ?
H50A O50 H50B 108.8 . . ?
H51B O51 H51A 109.5 . . ?
H52A O52 H52B 108.7 . . ?
H53A O53 H53B 108.2 . . ?
H54A O54 H54B 108.3 . . ?
H55A O55 H55B 108.3 . . ?
H56A O56 H56B 113.0 . . ?
H57A O57 H57B 108.5 . . ?
H58A O58 H58B 108.8 . . ?
H59A O59 H59B 108.6 . . ?
O4 P1 O3 115.22(16) . . ?
O4 P1 C7 110.71(18) . . ?
O3 P1 C7 107.72(18) . . ?
O4 P1 C8 109.79(17) . . ?
O3 P1 C8 104.14(17) . . ?
C7 P1 C8 108.94(18) . . ?
O9 P2 O10 112.80(15) . . ?
O9 P2 C22 106.87(17) . . ?
O10 P2 C22 108.32(17) . . ?
O9 P2 C21 108.03(16) . . ?
O10 P2 C21 113.40(16) . . ?
C22 P2 C21 107.07(18) . . ?
O15 P3 O16 113.78(16) . . ?
O15 P3 C36 108.87(17) . . ?
O16 P3 C36 108.51(16) . . ?
O15 P3 C31 104.39(17) . . ?
O16 P3 C31 111.37(16) . . ?
C36 P3 C31 109.83(18) . . ?
O21 P4 O22 114.09(16) . . ?
O21 P4 C50 109.48(17) . . ?
O22 P4 C50 104.99(17) . . ?
O21 P4 C49 111.39(17) . . ?
O22 P4 C49 108.69(17) . . ?
C50 P4 C49 107.86(18) . . ?
O28 P5 O27 113.28(15) . . ?
O28 P5 C64 106.00(17) . . ?
O27 P5 C64 108.61(17) . . ?
O28 P5 C63 107.88(17) . . ?
O27 P5 C63 113.32(16) . . ?
C64 P5 C63 107.35(18) . . ?
O33 P6 O34 114.53(16) . . ?
O33 P6 C77 107.69(19) . . ?
O34 P6 C77 109.51(17) . . ?
O33 P6 C78 103.70(17) . . ?
O34 P6 C78 111.58(17) . . ?
C77 P6 C78 109.60(19) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.085
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1481629'
_audit_update_record             
;
2016-05-24 deposited with the CCDC.
2016-11-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H36 Co3 N12 O12 P2, 4(H2 O)'
_chemical_formula_sum            'C52 H44 Co3 N12 O16 P2'
_chemical_formula_weight         1331.72

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '
_symmetry_space_group_name_Hall  '-P 2yn  '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.675(2)
_cell_length_b                   7.5275(9)
_cell_length_c                   19.503(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.574(2)
_cell_angle_gamma                90.00
_cell_volume                     2640.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3111
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      24.35

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1358
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13623
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4895
_reflns_number_gt                3851
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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 > 2sigma(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)+(0.0632P)²+1.6599P] 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         4895
_refine_ls_number_parameters     385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1368
_refine_ls_wR_factor_gt          0.1253
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_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
C1 C 0.6119(2) 0.3069(5) 0.4993(2) 0.0273(9) Uani 1 1 d . . .
C2 C 0.6657(2) 0.2803(5) 0.5716(2) 0.0276(9) Uani 1 1 d . . .
C3 C 0.7409(2) 0.2868(6) 0.5742(2) 0.0373(10) Uani 1 1 d . . .
H3 H 0.7547 0.3101 0.5326 0.045 Uiso 1 1 calc R . .
C4 C 0.7954(3) 0.2597(7) 0.6366(3) 0.0464(12) Uani 1 1 d . . .
H4 H 0.8452 0.2622 0.6367 0.056 Uiso 1 1 calc R . .
C5 C 0.7762(3) 0.2289(7) 0.6988(3) 0.0495(13) Uani 1 1 d . . .
H5 H 0.8128 0.2125 0.7414 0.059 Uiso 1 1 calc R . .
C6 C 0.7016(3) 0.2227(7) 0.6971(2) 0.0430(12) Uani 1 1 d . . .
H6 H 0.6889 0.2010 0.7393 0.052 Uiso 1 1 calc R . .
C7 C 0.6446(2) 0.2475(5) 0.6350(2) 0.0262(9) Uani 1 1 d . . .
C8 C 0.5512(2) 0.1957(6) 0.7325(2) 0.0290(9) Uani 1 1 d . . .
C9 C 0.5699(2) 0.3375(6) 0.7810(2) 0.0351(10) Uani 1 1 d . . .
H9 H 0.5866 0.4438 0.7665 0.042 Uiso 1 1 calc R . .
C10 C 0.5639(3) 0.3218(6) 0.8497(2) 0.0435(12) Uani 1 1 d . . .
H10 H 0.5756 0.4173 0.8810 0.052 Uiso 1 1 calc R . .
C11 C 0.5406(3) 0.1647(7) 0.8714(2) 0.0482(13) Uani 1 1 d . . .
H11 H 0.5377 0.1534 0.9180 0.058 Uiso 1 1 calc R . .
C12 C 0.5212(3) 0.0226(6) 0.8256(2) 0.0410(11) Uani 1 1 d . . .
H12 H 0.5054 -0.0830 0.8415 0.049 Uiso 1 1 calc R . .
C13 C 0.5254(2) 0.0374(5) 0.75521(19) 0.0273(9) Uani 1 1 d . . .
C14 C 0.4954(2) -0.1182(5) 0.7079(2) 0.0280(9) Uani 1 1 d . . .
C15 C 0.3817(2) 0.3094(6) 0.6963(2) 0.0336(10) Uani 1 1 d . . .
H15 H 0.3944 0.2521 0.6590 0.040 Uiso 1 1 calc R . .
C16 C 0.3523(3) 0.2100(6) 0.7413(2) 0.0419(11) Uani 1 1 d . . .
H16 H 0.3460 0.0881 0.7347 0.050 Uiso 1 1 calc R . .
C17 C 0.3324(3) 0.2921(6) 0.7960(2) 0.0417(11) Uani 1 1 d . . .
H17 H 0.3134 0.2263 0.8274 0.050 Uiso 1 1 calc R . .
C18 C 0.3410(2) 0.4741(6) 0.8041(2) 0.0330(10) Uani 1 1 d . . .
C19 C 0.3718(2) 0.5662(6) 0.7565(2) 0.0321(9) Uani 1 1 d . . .
H19 H 0.3781 0.6885 0.7617 0.038 Uiso 1 1 calc R . .
C20 C 0.3215(2) 0.5771(6) 0.8604(2) 0.0343(10) Uani 1 1 d . . .
C21 C 0.2689(2) 0.6649(6) 0.9415(2) 0.0329(10) Uani 1 1 d . . .
C22 C 0.2220(2) 0.6782(5) 0.9921(2) 0.0288(9) Uani 1 1 d . . .
C23 C 0.1512(2) 0.6081(5) 0.9786(2) 0.0264(9) Uani 1 1 d . . .
H23 H 0.1319 0.5480 0.9360 0.032 Uiso 1 1 calc R . .
C24 C 0.1372(2) 0.7125(6) 1.0846(2) 0.0316(9) Uani 1 1 d . . .
H24 H 0.1084 0.7251 1.1165 0.038 Uiso 1 1 calc R . .
C25 C 0.2063(2) 0.7862(6) 1.1013(2) 0.0368(10) Uani 1 1 d . . .
H25 H 0.2240 0.8468 1.1441 0.044 Uiso 1 1 calc R . .
C26 C 0.2501(2) 0.7712(6) 1.0550(2) 0.0357(10) Uani 1 1 d . . .
H26 H 0.2972 0.8220 1.0655 0.043 Uiso 1 1 calc R . .
Co1 Co 0.5000 0.0000 0.5000 0.02239(19) Uani 1 2 d S . .
Co2 Co 0.45024(3) 0.60641(7) 0.63521(3) 0.02781(17) Uani 1 1 d . . .
N1 N 0.39282(18) 0.4849(5) 0.70359(17) 0.0301(8) Uani 1 1 d . . .
N2 N 0.3506(2) 0.7311(5) 0.8842(2) 0.0510(12) Uani 1 1 d . . .
N3 N 0.3168(2) 0.7870(6) 0.9361(2) 0.0495(11) Uani 1 1 d . . .
N4 N 0.27003(18) 0.5296(5) 0.89576(16) 0.0287(8) Uani 1 1 d . . .
N5 N 0.2308(2) 0.3700(5) 0.8851(2) 0.0423(10) Uani 1 1 d . . .
H5A H 0.2001 0.3460 0.9098 0.051 Uiso 1 1 calc R . .
H5B H 0.2372 0.2956 0.8538 0.051 Uiso 1 1 calc R . .
N6 N 0.10905(18) 0.6224(4) 1.02393(16) 0.0254(7) Uani 1 1 d . . .
O1 O 0.63626(16) 0.3892(4) 0.45313(14) 0.0343(7) Uani 1 1 d . . .
O2 O 0.54731(15) 0.2468(3) 0.48332(13) 0.0272(6) Uani 1 1 d . . .
O3 O 0.51323(14) 0.0702(3) 0.60187(13) 0.0266(6) Uani 1 1 d . . .
O4 O 0.51251(16) 0.4101(4) 0.61809(14) 0.0325(7) Uani 1 1 d . . .
O5 O 0.53717(16) -0.2477(4) 0.70335(15) 0.0350(7) Uani 1 1 d . . .
O6 O 0.42744(16) -0.1266(4) 0.67780(15) 0.0349(7) Uani 1 1 d . . .
O7 O 0.5104(3) 0.6547(9) 0.9634(3) 0.129(2) Uani 1 1 d . . .
H7A H 0.5417 0.7364 0.9797 0.155 Uiso 1 1 d R . .
H7B H 0.4688 0.7020 0.9429 0.155 Uiso 1 1 d R . .
O8 O 0.3646(3) 0.1445(7) 0.9722(3) 0.1129(19) Uani 1 1 d . . .
H8A H 0.3524 0.0367 0.9627 0.136 Uiso 1 1 d R . .
H8B H 0.3292 0.2100 0.9492 0.136 Uiso 1 1 d R . .
P1 P 0.54943(6) 0.23420(13) 0.64021(5) 0.0232(2) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds 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
C1 O2 1.246(5) . ?
C1 O1 1.274(4) . ?
C1 C2 1.510(5) . ?
C2 C3 1.394(6) . ?
C2 C7 1.417(5) . ?
C3 C4 1.376(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.394(6) . ?
C6 H6 0.9300 . ?
C7 P1 1.809(4) . ?
C8 C13 1.401(6) . ?
C8 C9 1.406(6) . ?
C8 P1 1.815(4) . ?
C9 C10 1.380(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.365(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.401(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.504(5) . ?
C14 O6 1.249(5) . ?
C14 O5 1.266(5) . ?
C15 N1 1.339(5) . ?
C15 C16 1.376(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.367(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.384(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.400(5) . ?
C18 C20 1.468(6) . ?
C19 N1 1.345(5) . ?
C19 H19 0.9300 . ?
C20 N2 1.310(5) . ?
C20 N4 1.372(5) . ?
C21 N3 1.307(5) . ?
C21 N4 1.358(5) . ?
C21 C22 1.487(5) . ?
C22 C23 1.383(5) . ?
C22 C26 1.386(6) . ?
C23 N6 1.336(5) . ?
C23 H23 0.9300 . ?
C24 N6 1.343(5) . ?
C24 C25 1.361(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.376(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
Co1 O3 2.006(2) 3_656 ?
Co1 O3 2.006(2) . ?
Co1 O2 2.119(3) . ?
Co1 O2 2.119(3) 3_656 ?
Co1 N6 2.169(3) 4_665 ?
Co1 N6 2.169(3) 2_546 ?
Co2 O4 1.964(3) . ?
Co2 O1 2.021(3) 3_666 ?
Co2 O5 2.109(3) 1_565 ?
Co2 N1 2.129(3) . ?
Co2 O6 2.258(3) 1_565 ?
N2 N3 1.393(5) . ?
N4 N5 1.394(5) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N6 Co1 2.169(3) 2_556 ?
O1 Co2 2.021(3) 3_666 ?
O3 P1 1.506(3) . ?
O4 P1 1.501(3) . ?
O5 Co2 2.109(3) 1_545 ?
O6 Co2 2.258(3) 1_545 ?
O7 H7A 0.8500 . ?
O7 H7B 0.8500 . ?
O8 H8A 0.8500 . ?
O8 H8B 0.8499 . ?

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 C1 O1 120.3(4) . . ?
O2 C1 C2 122.8(3) . . ?
O1 C1 C2 116.8(3) . . ?
C3 C2 C7 119.3(4) . . ?
C3 C2 C1 116.1(3) . . ?
C7 C2 C1 124.5(4) . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 118.9(4) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C7 123.0(4) . . ?
C5 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C6 C7 C2 117.0(4) . . ?
C6 C7 P1 118.5(3) . . ?
C2 C7 P1 124.5(3) . . ?
C13 C8 C9 118.5(4) . . ?
C13 C8 P1 122.2(3) . . ?
C9 C8 P1 118.7(3) . . ?
C10 C9 C8 121.2(4) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 119.4(4) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 121.5(4) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 119.4(4) . . ?
C12 C13 C14 115.5(4) . . ?
C8 C13 C14 124.9(3) . . ?
O6 C14 O5 119.7(4) . . ?
O6 C14 C13 119.4(4) . . ?
O5 C14 C13 120.5(4) . . ?
N1 C15 C16 123.1(4) . . ?
N1 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 119.3(4) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C19 118.1(4) . . ?
C17 C18 C20 124.3(4) . . ?
C19 C18 C20 117.6(4) . . ?
N1 C19 C18 122.6(4) . . ?
N1 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
N2 C20 N4 109.4(3) . . ?
N2 C20 C18 124.7(4) . . ?
N4 C20 C18 125.9(4) . . ?
N3 C21 N4 110.0(3) . . ?
N3 C21 C22 122.9(4) . . ?
N4 C21 C22 127.0(4) . . ?
C23 C22 C26 118.5(4) . . ?
C23 C22 C21 123.4(4) . . ?
C26 C22 C21 118.1(4) . . ?
N6 C23 C22 123.1(4) . . ?
N6 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
N6 C24 C25 122.6(4) . . ?
N6 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C24 C25 C26 120.1(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C22 118.2(4) . . ?
C25 C26 H26 120.9 . . ?
C22 C26 H26 120.9 . . ?
O3 Co1 O3 180.000(1) 3_656 . ?
O3 Co1 O2 91.40(10) 3_656 . ?
O3 Co1 O2 88.60(10) . . ?
O3 Co1 O2 88.60(10) 3_656 3_656 ?
O3 Co1 O2 91.40(10) . 3_656 ?
O2 Co1 O2 180.00(13) . 3_656 ?
O3 Co1 N6 87.71(11) 3_656 4_665 ?
O3 Co1 N6 92.29(11) . 4_665 ?
O2 Co1 N6 89.97(11) . 4_665 ?
O2 Co1 N6 90.03(11) 3_656 4_665 ?
O3 Co1 N6 92.29(11) 3_656 2_546 ?
O3 Co1 N6 87.71(11) . 2_546 ?
O2 Co1 N6 90.03(11) . 2_546 ?
O2 Co1 N6 89.97(11) 3_656 2_546 ?
N6 Co1 N6 180.000(1) 4_665 2_546 ?
O4 Co2 O1 103.99(12) . 3_666 ?
O4 Co2 O5 96.21(12) . 1_565 ?
O1 Co2 O5 146.35(11) 3_666 1_565 ?
O4 Co2 N1 101.77(12) . . ?
O1 Co2 N1 96.85(12) 3_666 . ?
O5 Co2 N1 105.12(12) 1_565 . ?
O4 Co2 O6 155.64(12) . 1_565 ?
O1 Co2 O6 96.46(11) 3_666 1_565 ?
O5 Co2 O6 59.62(11) 1_565 1_565 ?
N1 Co2 O6 88.60(12) . 1_565 ?
C15 N1 C19 117.5(3) . . ?
C15 N1 Co2 116.6(3) . . ?
C19 N1 Co2 125.7(3) . . ?
C20 N2 N3 107.4(3) . . ?
C21 N3 N2 107.4(4) . . ?
C21 N4 C20 105.7(3) . . ?
C21 N4 N5 130.1(3) . . ?
C20 N4 N5 124.1(3) . . ?
N4 N5 H5A 120.0 . . ?
N4 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C23 N6 C24 117.6(3) . . ?
C23 N6 Co1 120.6(3) . 2_556 ?
C24 N6 Co1 121.8(3) . 2_556 ?
C1 O1 Co2 104.8(3) . 3_666 ?
C1 O2 Co1 134.0(3) . . ?
P1 O3 Co1 128.84(15) . . ?
P1 O4 Co2 149.53(17) . . ?
C14 O5 Co2 93.5(2) . 1_545 ?
C14 O6 Co2 87.1(2) . 1_545 ?
H7A O7 H7B 108.8 . . ?
H8A O8 H8B 108.3 . . ?
O4 P1 O3 118.02(17) . . ?
O4 P1 C7 108.48(17) . . ?
O3 P1 C7 109.52(16) . . ?
O4 P1 C8 108.08(17) . . ?
O3 P1 C8 104.36(17) . . ?
C7 P1 C8 107.92(18) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7B N2 0.85 2.21 3.024(7) 160.9 .
N5 H5A O1 0.86 2.41 3.153(4) 144.8 4_566
O7 H7A O8 0.85 1.97 2.782(7) 160.8 3_667
O8 H8A N3 0.85 2.01 2.863(6) 176.1 1_545
O8 H8B N5 0.85 2.27 3.120(7) 176.5 .

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.155
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.090
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1481630'
_audit_update_record             
;
2016-05-24 deposited with the CCDC.
2016-11-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H44 Co3 N4 O18 P2'
_chemical_formula_sum            'C42 H44 Co3 N4 O18 P2'
_chemical_formula_weight         1131.54

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'
Co Co 0.3494 0.9721 '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'

_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                   8.7104(8)
_cell_length_b                   10.8665(10)
_cell_length_c                   12.3415(12)
_cell_angle_alpha                90.2540(10)
_cell_angle_beta                 100.2990(10)
_cell_angle_gamma                97.7940(10)
_cell_volume                     1138.21(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2228
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.08

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             579
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6059
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         25.20
_reflns_number_total             4029
_reflns_number_gt                3445
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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 > 2sigma(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)+(0.0432P)²+0.6194P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4029
_refine_ls_number_parameters     330
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0937
_refine_ls_wR_factor_gt          0.0901
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_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
C1 C 0.2603(3) 0.1266(3) -0.0251(2) 0.0243(6) Uani 1 1 d . . .
C2 C 0.2021(3) 0.1747(3) 0.0724(2) 0.0230(6) Uani 1 1 d . . .
C3 C 0.0406(4) 0.1543(3) 0.0702(3) 0.0316(7) Uani 1 1 d . . .
H3 H -0.0257 0.1147 0.0089 0.038 Uiso 1 1 calc R . .
C4 C -0.0233(4) 0.1919(3) 0.1574(3) 0.0387(8) Uani 1 1 d . . .
H4 H -0.1313 0.1757 0.1557 0.046 Uiso 1 1 calc R . .
C5 C 0.0743(4) 0.2534(3) 0.2469(3) 0.0390(8) Uani 1 1 d . . .
H5 H 0.0323 0.2779 0.3064 0.047 Uiso 1 1 calc R . .
C6 C 0.2348(4) 0.2789(3) 0.2486(3) 0.0310(7) Uani 1 1 d . . .
H6 H 0.2991 0.3228 0.3086 0.037 Uiso 1 1 calc R . .
C7 C 0.3017(3) 0.2402(3) 0.1623(2) 0.0234(6) Uani 1 1 d . . .
C8 C 0.4686(4) 0.5641(3) 0.2332(3) 0.0312(7) Uani 1 1 d . . .
C9 C 0.5748(4) 0.4912(3) 0.3102(3) 0.0320(7) Uani 1 1 d . . .
C10 C 0.6518(5) 0.5492(4) 0.4100(3) 0.0508(10) Uani 1 1 d . . .
H10 H 0.6341 0.6292 0.4260 0.061 Uiso 1 1 calc R . .
C11 C 0.7531(6) 0.4920(4) 0.4857(3) 0.0666(13) Uani 1 1 d . . .
H11 H 0.8026 0.5329 0.5516 0.080 Uiso 1 1 calc R . .
C12 C 0.7805(5) 0.3731(4) 0.4626(3) 0.0579(11) Uani 1 1 d . . .
H12 H 0.8489 0.3337 0.5131 0.070 Uiso 1 1 calc R . .
C13 C 0.7060(4) 0.3128(3) 0.3646(3) 0.0376(8) Uani 1 1 d . . .
H13 H 0.7251 0.2328 0.3499 0.045 Uiso 1 1 calc R . .
C14 C 0.6020(3) 0.3697(3) 0.2868(2) 0.0268(7) Uani 1 1 d . . .
C15 C 0.1800(4) -0.0771(3) 0.2478(3) 0.0389(8) Uani 1 1 d . . .
H15 H 0.1364 -0.1211 0.1822 0.047 Uiso 1 1 calc R . .
C16 C 0.0866(4) -0.0693(4) 0.3260(3) 0.0513(10) Uani 1 1 d . . .
H16 H -0.0180 -0.1061 0.3130 0.062 Uiso 1 1 calc R . .
C17 C 0.1510(4) -0.0061(4) 0.4232(3) 0.0461(9) Uani 1 1 d . . .
C18 C 0.3060(5) 0.0463(4) 0.4404(3) 0.0462(9) Uani 1 1 d . . .
H18 H 0.3526 0.0892 0.5059 0.055 Uiso 1 1 calc R . .
C19 C 0.3907(4) 0.0338(3) 0.3581(3) 0.0360(8) Uani 1 1 d . . .
H19 H 0.4964 0.0678 0.3703 0.043 Uiso 1 1 calc R . .
C20 C 0.8687(5) 0.5327(4) 0.0908(4) 0.0622(12) Uani 1 1 d . . .
H20A H 0.9085 0.5641 0.0262 0.075 Uiso 1 1 calc R . .
H20B H 0.8488 0.4428 0.0831 0.075 Uiso 1 1 calc R . .
C21 C 0.9914(6) 0.5681(5) 0.1900(5) 0.101(2) Uani 1 1 d . . .
H21A H 1.0101 0.6570 0.1994 0.151 Uiso 1 1 calc R . .
H21B H 1.0872 0.5381 0.1810 0.151 Uiso 1 1 calc R . .
H21C H 0.9562 0.5321 0.2537 0.151 Uiso 1 1 calc R . .
Co1 Co 0.47719(5) -0.02452(3) 0.13583(3) 0.02289(13) Uani 1 1 d . . .
Co2 Co 0.5000 0.5000 0.0000 0.02467(15) Uani 1 2 d S . .
H9 H 0.746(4) 0.651(4) 0.101(3) 0.040(11) Uiso 1 1 d . . .
H7A H 0.368(5) -0.243(3) 0.1408(19) 0.060 Uiso 1 1 d D . .
H8A H 0.569(4) -0.182(4) 0.275(3) 0.048 Uiso 1 1 d D . .
H7B H 0.373(5) -0.230(3) 0.0325(18) 0.060 Uiso 1 1 d D . .
H8B H 0.689(4) -0.115(4) 0.238(3) 0.048 Uiso 1 1 d D . .
N1 N 0.3293(3) -0.0247(2) 0.2616(2) 0.0288(6) Uani 1 1 d . . .
N2 N 0.0648(4) 0.0172(4) 0.5093(3) 0.0717(12) Uani 1 1 d . . .
O1 O 0.2008(3) 0.1615(2) -0.11717(17) 0.0332(5) Uani 1 1 d . . .
O2 O 0.3642(2) 0.05276(18) -0.01099(16) 0.0262(5) Uani 1 1 d . . .
O3 O 0.5786(2) 0.14998(17) 0.18384(16) 0.0248(4) Uani 1 1 d . . .
O4 O 0.5440(2) 0.32921(18) 0.05847(16) 0.0261(5) Uani 1 1 d . . .
O5 O 0.4049(2) 0.51605(19) 0.13974(17) 0.0309(5) Uani 1 1 d . . .
O6 O 0.4464(3) 0.6681(2) 0.2664(2) 0.0474(7) Uani 1 1 d . . .
O7 O 0.3500(3) -0.19482(19) 0.08739(18) 0.0320(5) Uani 1 1 d D . .
O8 O 0.6282(3) -0.1035(2) 0.2621(2) 0.0386(6) Uani 1 1 d . . .
O9 O 0.7250(3) 0.5782(2) 0.09402(19) 0.0349(5) Uani 1 1 d . . .
P1 P 0.51283(9) 0.27146(7) 0.16525(6) 0.02150(18) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds 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
C1 O1 1.245(4) . ?
C1 O2 1.278(3) . ?
C1 C2 1.504(4) . ?
C2 C3 1.390(4) . ?
C2 C7 1.405(4) . ?
C3 C4 1.381(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(4) . ?
C6 H6 0.9300 . ?
C7 P1 1.818(3) . ?
C8 O6 1.251(4) . ?
C8 O5 1.264(4) . ?
C8 C9 1.509(5) . ?
C9 C10 1.395(5) . ?
C9 C14 1.411(4) . ?
C10 C11 1.377(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.382(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.404(5) . ?
C13 H13 0.9300 . ?
C14 P1 1.827(3) . ?
C15 N1 1.328(4) . ?
C15 C16 1.378(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.369(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.371(5) . ?
C17 N2 1.446(4) . ?
C18 C19 1.374(5) . ?
C18 H18 0.9300 . ?
C19 N1 1.334(4) . ?
C19 H19 0.9300 . ?
C20 O9 1.413(4) . ?
C20 C21 1.485(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
Co1 O3 2.0187(19) . ?
Co1 O7 2.051(2) . ?
Co1 O8 2.117(3) . ?
Co1 O2 2.135(2) . ?
Co1 N1 2.187(2) . ?
Co1 O2 2.2908(19) 2_655 ?
Co2 O4 2.054(2) 2_665 ?
Co2 O4 2.054(2) . ?
Co2 O5 2.0589(19) . ?
Co2 O5 2.059(2) 2_665 ?
Co2 O9 2.153(2) 2_665 ?
Co2 O9 2.153(2) . ?
N2 N2 1.122(6) 2_556 ?
O2 Co1 2.2908(19) 2_655 ?
O3 P1 1.511(2) . ?
O4 P1 1.514(2) . ?
O7 H7A 0.847(10) . ?
O7 H7B 0.847(10) . ?
O8 H8A 0.96(3) . ?
O8 H8B 0.68(4) . ?
O9 H9 0.79(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 C1 O2 123.6(3) . . ?
O1 C1 C2 116.4(3) . . ?
O2 C1 C2 120.0(3) . . ?
C3 C2 C7 119.5(3) . . ?
C3 C2 C1 117.1(3) . . ?
C7 C2 C1 123.4(2) . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 121.2(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C2 118.4(3) . . ?
C6 C7 P1 121.4(2) . . ?
C2 C7 P1 120.2(2) . . ?
O6 C8 O5 123.6(3) . . ?
O6 C8 C9 118.0(3) . . ?
O5 C8 C9 118.4(3) . . ?
C10 C9 C14 118.5(3) . . ?
C10 C9 C8 117.4(3) . . ?
C14 C9 C8 124.1(3) . . ?
C11 C10 C9 122.3(4) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C10 C11 C12 119.3(4) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 121.4(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C9 118.6(3) . . ?
C13 C14 P1 114.0(2) . . ?
C9 C14 P1 127.5(2) . . ?
N1 C15 C16 123.0(3) . . ?
N1 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C17 C16 C15 118.7(3) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C16 C17 C18 119.3(3) . . ?
C16 C17 N2 124.8(3) . . ?
C18 C17 N2 115.8(3) . . ?
C17 C18 C19 118.2(3) . . ?
C17 C18 H18 120.9 . . ?
C19 C18 H18 120.9 . . ?
N1 C19 C18 123.5(3) . . ?
N1 C19 H19 118.3 . . ?
C18 C19 H19 118.3 . . ?
O9 C20 C21 113.6(4) . . ?
O9 C20 H20A 108.8 . . ?
C21 C20 H20A 108.8 . . ?
O9 C20 H20B 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 Co1 O7 173.46(8) . . ?
O3 Co1 O8 92.34(9) . . ?
O7 Co1 O8 91.84(10) . . ?
O3 Co1 O2 87.27(8) . . ?
O7 Co1 O2 89.71(8) . . ?
O8 Co1 O2 167.74(9) . . ?
O3 Co1 N1 90.15(9) . . ?
O7 Co1 N1 85.38(9) . . ?
O8 Co1 N1 82.85(9) . . ?
O2 Co1 N1 109.40(9) . . ?
O3 Co1 O2 95.99(7) . 2_655 ?
O7 Co1 O2 88.92(8) . 2_655 ?
O8 Co1 O2 91.54(8) . 2_655 ?
O2 Co1 O2 76.32(8) . 2_655 ?
N1 Co1 O2 171.86(8) . 2_655 ?
O4 Co2 O4 180.00(4) 2_665 . ?
O4 Co2 O5 95.27(8) 2_665 . ?
O4 Co2 O5 84.73(8) . . ?
O4 Co2 O5 84.73(8) 2_665 2_665 ?
O4 Co2 O5 95.27(8) . 2_665 ?
O5 Co2 O5 180.0 . 2_665 ?
O4 Co2 O9 88.25(9) 2_665 2_665 ?
O4 Co2 O9 91.75(9) . 2_665 ?
O5 Co2 O9 91.74(9) . 2_665 ?
O5 Co2 O9 88.26(9) 2_665 2_665 ?
O4 Co2 O9 91.75(9) 2_665 . ?
O4 Co2 O9 88.25(9) . . ?
O5 Co2 O9 88.26(9) . . ?
O5 Co2 O9 91.74(9) 2_665 . ?
O9 Co2 O9 180.0 2_665 . ?
C15 N1 C19 117.2(3) . . ?
C15 N1 Co1 124.3(2) . . ?
C19 N1 Co1 118.5(2) . . ?
N2 N2 C17 115.4(5) 2_556 . ?
C1 O2 Co1 130.54(18) . . ?
C1 O2 Co1 123.49(18) . 2_655 ?
Co1 O2 Co1 103.68(8) . 2_655 ?
P1 O3 Co1 129.62(12) . . ?
P1 O4 Co2 128.44(11) . . ?
C8 O5 Co2 129.6(2) . . ?
Co1 O7 H7A 107(3) . . ?
Co1 O7 H7B 116(3) . . ?
H7A O7 H7B 106(2) . . ?
Co1 O8 H8A 104(2) . . ?
Co1 O8 H8B 104(4) . . ?
H8A O8 H8B 108(3) . . ?
C20 O9 Co2 124.7(2) . . ?
C20 O9 H9 106(3) . . ?
Co2 O9 H9 119(3) . . ?
O3 P1 O4 112.08(11) . . ?
O3 P1 C7 107.75(12) . . ?
O4 P1 C7 109.73(13) . . ?
O3 P1 C14 105.57(13) . . ?
O4 P1 C14 113.18(12) . . ?
C7 P1 C14 108.29(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 54.8(4) . . . . ?
O2 C1 C2 C3 -124.4(3) . . . . ?
O1 C1 C2 C7 -123.7(3) . . . . ?
O2 C1 C2 C7 57.1(4) . . . . ?
C7 C2 C3 C4 -3.3(5) . . . . ?
C1 C2 C3 C4 178.1(3) . . . . ?
C2 C3 C4 C5 1.7(5) . . . . ?
C3 C4 C5 C6 0.9(5) . . . . ?
C4 C5 C6 C7 -1.9(5) . . . . ?
C5 C6 C7 C2 0.3(5) . . . . ?
C5 C6 C7 P1 -179.0(3) . . . . ?
C3 C2 C7 C6 2.3(4) . . . . ?
C1 C2 C7 C6 -179.2(3) . . . . ?
C3 C2 C7 P1 -178.4(2) . . . . ?
C1 C2 C7 P1 0.1(4) . . . . ?
O6 C8 C9 C10 -5.2(4) . . . . ?
O5 C8 C9 C10 176.0(3) . . . . ?
O6 C8 C9 C14 175.6(3) . . . . ?
O5 C8 C9 C14 -3.1(4) . . . . ?
C14 C9 C10 C11 0.2(6) . . . . ?
C8 C9 C10 C11 -179.0(4) . . . . ?
C9 C10 C11 C12 0.1(7) . . . . ?
C10 C11 C12 C13 -0.2(7) . . . . ?
C11 C12 C13 C14 0.0(6) . . . . ?
C12 C13 C14 C9 0.2(5) . . . . ?
C12 C13 C14 P1 -178.3(3) . . . . ?
C10 C9 C14 C13 -0.3(5) . . . . ?
C8 C9 C14 C13 178.8(3) . . . . ?
C10 C9 C14 P1 178.0(3) . . . . ?
C8 C9 C14 P1 -2.8(5) . . . . ?
N1 C15 C16 C17 -1.0(6) . . . . ?
C15 C16 C17 C18 -0.5(6) . . . . ?
C15 C16 C17 N2 175.4(4) . . . . ?
C16 C17 C18 C19 0.4(6) . . . . ?
N2 C17 C18 C19 -175.9(4) . . . . ?
C17 C18 C19 N1 1.3(6) . . . . ?
C16 C15 N1 C19 2.5(5) . . . . ?
C16 C15 N1 Co1 -175.9(3) . . . . ?
C18 C19 N1 C15 -2.7(5) . . . . ?
C18 C19 N1 Co1 175.8(3) . . . . ?
O3 Co1 N1 C15 142.4(3) . . . . ?
O7 Co1 N1 C15 -32.8(3) . . . . ?
O8 Co1 N1 C15 -125.2(3) . . . . ?
O2 Co1 N1 C15 55.3(3) . . . . ?
O2 Co1 N1 C15 -78.6(7) 2_655 . . . ?
O3 Co1 N1 C19 -36.0(2) . . . . ?
O7 Co1 N1 C19 148.8(2) . . . . ?
O8 Co1 N1 C19 56.3(2) . . . . ?
O2 Co1 N1 C19 -123.2(2) . . . . ?
O2 Co1 N1 C19 103.0(6) 2_655 . . . ?
C16 C17 N2 N2 -2.5(9) . . . 2_556 ?
C18 C17 N2 N2 173.6(6) . . . 2_556 ?
O1 C1 O2 Co1 -177.7(2) . . . . ?
C2 C1 O2 Co1 1.4(4) . . . . ?
O1 C1 O2 Co1 22.4(4) . . . 2_655 ?
C2 C1 O2 Co1 -158.42(19) . . . 2_655 ?
O3 Co1 O2 C1 -66.0(2) . . . . ?
O7 Co1 O2 C1 108.2(2) . . . . ?
O8 Co1 O2 C1 -154.4(4) . . . . ?
N1 Co1 O2 C1 23.2(3) . . . . ?
O2 Co1 O2 C1 -162.8(3) 2_655 . . . ?
O3 Co1 O2 Co1 96.84(8) . . . 2_655 ?
O7 Co1 O2 Co1 -88.96(9) . . . 2_655 ?
O8 Co1 O2 Co1 8.4(4) . . . 2_655 ?
N1 Co1 O2 Co1 -173.96(8) . . . 2_655 ?
O2 Co1 O2 Co1 0.0 2_655 . . 2_655 ?
O7 Co1 O3 P1 -27.0(8) . . . . ?
O8 Co1 O3 P1 -156.61(16) . . . . ?
O2 Co1 O3 P1 35.65(15) . . . . ?
N1 Co1 O3 P1 -73.76(16) . . . . ?
O2 Co1 O3 P1 111.59(15) 2_655 . . . ?
O4 Co2 O4 P1 163(100) 2_665 . . . ?
O5 Co2 O4 P1 -2.75(15) . . . . ?
O5 Co2 O4 P1 177.25(15) 2_665 . . . ?
O9 Co2 O4 P1 -94.34(16) 2_665 . . . ?
O9 Co2 O4 P1 85.66(16) . . . . ?
O6 C8 O5 Co2 103.9(3) . . . . ?
C9 C8 O5 Co2 -77.4(3) . . . . ?
O4 Co2 O5 C8 -86.9(3) 2_665 . . . ?
O4 Co2 O5 C8 93.1(3) . . . . ?
O5 Co2 O5 C8 9(100) 2_665 . . . ?
O9 Co2 O5 C8 -175.3(3) 2_665 . . . ?
O9 Co2 O5 C8 4.7(3) . . . . ?
C21 C20 O9 Co2 -157.8(3) . . . . ?
O4 Co2 O9 C20 -128.9(3) 2_665 . . . ?
O4 Co2 O9 C20 51.1(3) . . . . ?
O5 Co2 O9 C20 135.8(3) . . . . ?
O5 Co2 O9 C20 -44.2(3) 2_665 . . . ?
O9 Co2 O9 C20 -41(100) 2_665 . . . ?
Co1 O3 P1 O4 -88.95(16) . . . . ?
Co1 O3 P1 C7 31.86(18) . . . . ?
Co1 O3 P1 C14 147.41(15) . . . . ?
Co2 O4 P1 O3 -173.65(13) . . . . ?
Co2 O4 P1 C7 66.69(18) . . . . ?
Co2 O4 P1 C14 -54.38(19) . . . . ?
C6 C7 P1 O3 108.0(3) . . . . ?
C2 C7 P1 O3 -71.4(2) . . . . ?
C6 C7 P1 O4 -129.8(2) . . . . ?
C2 C7 P1 O4 50.9(3) . . . . ?
C6 C7 P1 C14 -5.8(3) . . . . ?
C2 C7 P1 C14 174.9(2) . . . . ?
C13 C14 P1 O3 0.3(3) . . . . ?
C9 C14 P1 O3 -178.1(3) . . . . ?
C13 C14 P1 O4 -122.6(2) . . . . ?
C9 C14 P1 O4 59.0(3) . . . . ?
C13 C14 P1 C7 115.5(2) . . . . ?
C9 C14 P1 C7 -62.9(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9 O1 0.79(4) 2.02(4) 2.817(3) 179(4) 2_665
O7 H7A O6 0.847(10) 1.903(13) 2.740(3) 169(4) 1_545
O8 H8A O6 0.96(3) 1.81(4) 2.763(4) 168(3) 1_545
O7 H7B O4 0.847(10) 1.849(15) 2.676(3) 165(4) 2_655
O8 H8B O1 0.68(4) 2.01(4) 2.648(3) 158(5) 2_655

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.203
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.069
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1481631'
_audit_update_record             
;
2016-05-24 deposited with the CCDC.
2016-11-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H38 Co3 N4 O16 P2'
_chemical_formula_sum            'C42 H38 Co3 N4 O16 P2'
_chemical_formula_weight         1093.49

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'
Co Co 0.3494 0.9721 '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'
H H 0.0000 0.0000 '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                   8.487(2)
_cell_length_b                   10.895(3)
_cell_length_c                   11.600(3)
_cell_angle_alpha                88.537(4)
_cell_angle_beta                 87.703(4)
_cell_angle_gamma                87.082(4)
_cell_volume                     1070.1(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             557
_exptl_absorpt_coefficient_mu    1.304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11640
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         25.49
_reflns_number_total             3953
_reflns_number_gt                3798
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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 > 2sigma(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)+(0.0648P)²+0.7344P] 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         3953
_refine_ls_number_parameters     305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0974
_refine_ls_wR_factor_gt          0.0777
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_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
C1 C 0.0507(3) 0.5594(2) 0.74250(19) 0.0243(5) Uani 1 1 d . . .
C2 C -0.0532(3) 0.4773(2) 0.81567(18) 0.0229(4) Uani 1 1 d . . .
C3 C -0.1405(3) 0.5313(2) 0.9071(2) 0.0344(6) Uani 1 1 d . . .
H3 H -0.1375 0.6156 0.9170 0.041 Uiso 1 1 calc R . .
C4 C -0.2314(3) 0.4625(3) 0.9832(2) 0.0382(6) Uani 1 1 d . . .
H4 H -0.2908 0.5005 1.0425 0.046 Uiso 1 1 calc R . .
C5 C -0.2335(3) 0.3367(3) 0.9707(2) 0.0342(5) Uani 1 1 d . . .
H5 H -0.2902 0.2890 1.0237 0.041 Uiso 1 1 calc R . .
C6 C -0.1504(3) 0.2821(2) 0.87853(19) 0.0259(5) Uani 1 1 d . . .
H6 H -0.1534 0.1976 0.8703 0.031 Uiso 1 1 calc R . .
C7 C -0.0623(2) 0.35025(19) 0.79751(17) 0.0195(4) Uani 1 1 d . . .
C8 C 0.2268(2) 0.24571(18) 0.67220(18) 0.0184(4) Uani 1 1 d . . .
C9 C 0.3055(3) 0.2884(2) 0.7645(2) 0.0273(5) Uani 1 1 d . . .
H9 H 0.2477 0.3255 0.8251 0.033 Uiso 1 1 calc R . .
C10 C 0.4685(3) 0.2770(3) 0.7681(2) 0.0394(6) Uani 1 1 d . . .
H10 H 0.5190 0.3055 0.8311 0.047 Uiso 1 1 calc R . .
C11 C 0.5557(3) 0.2234(3) 0.6783(3) 0.0416(6) Uani 1 1 d . . .
H11 H 0.6652 0.2162 0.6805 0.050 Uiso 1 1 calc R . .
C12 C 0.4803(3) 0.1804(3) 0.5850(2) 0.0322(5) Uani 1 1 d . . .
H12 H 0.5400 0.1455 0.5242 0.039 Uiso 1 1 calc R . .
C13 C 0.3161(2) 0.18862(19) 0.58080(18) 0.0203(4) Uani 1 1 d . . .
C14 C 0.2475(2) 0.13443(19) 0.47695(18) 0.0192(4) Uani 1 1 d . . .
C15 C 0.1773(3) 0.0115(2) 0.88742(19) 0.0255(5) Uani 1 1 d . . .
H15 H 0.0708 0.0315 0.9032 0.031 Uiso 1 1 calc R . .
C16 C 0.2804(3) 0.0220(2) 0.97520(19) 0.0264(5) Uani 1 1 d . . .
H16 H 0.2431 0.0480 1.0475 0.032 Uiso 1 1 calc R . .
C17 C 0.4413(2) -0.0068(2) 0.95476(18) 0.0220(4) Uani 1 1 d . . .
C18 C 0.4847(3) -0.0477(3) 0.8451(2) 0.0341(6) Uani 1 1 d . . .
H18 H 0.5899 -0.0699 0.8271 0.041 Uiso 1 1 calc R . .
C19 C 0.3736(3) -0.0559(2) 0.7625(2) 0.0302(5) Uani 1 1 d . . .
H19 H 0.4072 -0.0842 0.6902 0.036 Uiso 1 1 calc R . .
C20 C -0.5118(4) 0.5959(4) 0.6620(4) 0.0755(13) Uani 1 1 d . . .
H20A H -0.5553 0.6703 0.6270 0.113 Uiso 1 1 calc R . .
H20B H -0.5091 0.6053 0.7439 0.113 Uiso 1 1 calc R . .
H20C H -0.5762 0.5290 0.6459 0.113 Uiso 1 1 calc R . .
C21 C -0.3516(3) 0.5703(2) 0.6149(2) 0.0376(6) Uani 1 1 d . . .
Co2 Co 0.0000 0.5000 0.5000 0.01875(12) Uani 1 2 d S . .
Co1 Co 0.04397(3) -0.02753(2) 0.64375(2) 0.01650(11) Uani 1 1 d . . .
N1 N 0.2205(2) -0.02555(16) 0.78069(15) 0.0207(4) Uani 1 1 d . . .
N2 N -0.2284(2) 0.55208(19) 0.57765(19) 0.0313(4) Uani 1 1 d . . .
O6 O 0.0758(2) 0.66386(15) 0.77966(16) 0.0377(4) Uani 1 1 d . . .
O5 O 0.11299(19) 0.51928(14) 0.64998(13) 0.0247(3) Uani 1 1 d . . .
O4 O -0.03912(17) 0.32269(13) 0.56053(12) 0.0195(3) Uani 1 1 d . . .
O3 O -0.05030(16) 0.13607(13) 0.69431(13) 0.0201(3) Uani 1 1 d . . .
O1 O 0.3107(2) 0.15655(17) 0.38166(14) 0.0317(4) Uani 1 1 d . . .
O2 O 0.13022(17) 0.06434(13) 0.49236(13) 0.0207(3) Uani 1 1 d . . .
O7 O 0.16622(18) -0.18835(13) 0.59754(13) 0.0226(3) Uani 1 1 d . . .
H7B H 0.1308 -0.2124 0.5349 0.027 Uiso 1 1 d R . .
H7A H 0.1483 -0.2431 0.6493 0.027 Uiso 1 1 d R . .
O8 O -0.09921(19) -0.11946(15) 0.77067(13) 0.0265(3) Uani 1 1 d . . .
H8B H -0.0502 -0.1867 0.7890 0.032 Uiso 1 1 d R . .
H8A H -0.1827 -0.1380 0.7384 0.032 Uiso 1 1 d R . .
P1 P 0.01347(6) 0.26209(4) 0.67235(4) 0.01533(14) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds 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
C1 O5 1.256(3) . ?
C1 O6 1.259(3) . ?
C1 C2 1.509(3) . ?
C2 C3 1.395(3) . ?
C2 C7 1.412(3) . ?
C3 C4 1.381(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.400(3) . ?
C6 H6 0.9300 . ?
C7 P1 1.838(2) . ?
C8 C9 1.387(3) . ?
C8 C13 1.417(3) . ?
C8 P1 1.810(2) . ?
C9 C10 1.385(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.395(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.505(3) . ?
C14 O1 1.233(3) . ?
C14 O2 1.289(3) . ?
C15 N1 1.343(3) . ?
C15 C16 1.380(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.398(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.388(3) . ?
C17 C17 1.490(4) 2_657 ?
C18 C19 1.378(3) . ?
C18 H18 0.9300 . ?
C19 N1 1.334(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.461(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N2 1.125(3) . ?
Co2 O5 2.0404(15) 2_566 ?
Co2 O5 2.0404(15) . ?
Co2 O4 2.0767(15) 2_566 ?
Co2 O4 2.0767(15) . ?
Co2 N2 2.160(2) 2_566 ?
Co2 N2 2.160(2) . ?
Co1 O3 2.0079(15) . ?
Co1 O7 2.0621(15) . ?
Co1 O2 2.1222(16) . ?
Co1 O8 2.1337(16) . ?
Co1 N1 2.2281(18) . ?
Co1 O2 2.2625(15) 2_556 ?
O4 P1 1.5133(15) . ?
O3 P1 1.5131(15) . ?
O2 Co1 2.2625(15) 2_556 ?
O7 H7B 0.8499 . ?
O7 H7A 0.8500 . ?
O8 H8B 0.8500 . ?
O8 H8A 0.8500 . ?

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
O5 C1 O6 122.8(2) . . ?
O5 C1 C2 119.02(19) . . ?
O6 C1 C2 118.1(2) . . ?
C3 C2 C7 119.5(2) . . ?
C3 C2 C1 117.1(2) . . ?
C7 C2 C1 123.4(2) . . ?
C4 C3 C2 121.5(2) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C7 122.1(2) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C2 117.7(2) . . ?
C6 C7 P1 114.04(16) . . ?
C2 C7 P1 128.07(17) . . ?
C9 C8 C13 118.80(19) . . ?
C9 C8 P1 119.45(17) . . ?
C13 C8 P1 121.74(15) . . ?
C10 C9 C8 121.3(2) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 121.0(2) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C8 118.9(2) . . ?
C12 C13 C14 116.09(19) . . ?
C8 C13 C14 124.96(18) . . ?
O1 C14 O2 123.5(2) . . ?
O1 C14 C13 117.70(18) . . ?
O2 C14 C13 118.71(18) . . ?
N1 C15 C16 124.3(2) . . ?
N1 C15 H15 117.9 . . ?
C16 C15 H15 117.9 . . ?
C15 C16 C17 119.5(2) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 115.87(19) . . ?
C18 C17 C17 122.3(2) . 2_657 ?
C16 C17 C17 121.8(2) . 2_657 ?
C19 C18 C17 120.8(2) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
N1 C19 C18 123.6(2) . . ?
N1 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C20 179.0(3) . . ?
O5 Co2 O5 180.0 2_566 . ?
O5 Co2 O4 85.65(6) 2_566 2_566 ?
O5 Co2 O4 94.35(6) . 2_566 ?
O5 Co2 O4 94.35(6) 2_566 . ?
O5 Co2 O4 85.65(6) . . ?
O4 Co2 O4 180.0 2_566 . ?
O5 Co2 N2 93.07(7) 2_566 2_566 ?
O5 Co2 N2 86.93(7) . 2_566 ?
O4 Co2 N2 86.68(7) 2_566 2_566 ?
O4 Co2 N2 93.32(7) . 2_566 ?
O5 Co2 N2 86.93(7) 2_566 . ?
O5 Co2 N2 93.07(7) . . ?
O4 Co2 N2 93.32(7) 2_566 . ?
O4 Co2 N2 86.68(7) . . ?
N2 Co2 N2 180.0 2_566 . ?
O3 Co1 O7 173.17(6) . . ?
O3 Co1 O2 87.27(6) . . ?
O7 Co1 O2 91.17(6) . . ?
O3 Co1 O8 90.57(6) . . ?
O7 Co1 O8 92.66(6) . . ?
O2 Co1 O8 164.60(6) . . ?
O3 Co1 N1 90.47(6) . . ?
O7 Co1 N1 83.81(6) . . ?
O2 Co1 N1 109.95(7) . . ?
O8 Co1 N1 85.29(7) . . ?
O3 Co1 O2 98.07(6) . 2_556 ?
O7 Co1 O2 87.94(6) . 2_556 ?
O2 Co1 O2 75.10(6) . 2_556 ?
O8 Co1 O2 90.13(6) . 2_556 ?
N1 Co1 O2 170.36(6) . 2_556 ?
C19 N1 C15 115.92(18) . . ?
C19 N1 Co1 123.43(15) . . ?
C15 N1 Co1 120.60(14) . . ?
C21 N2 Co2 174.2(2) . . ?
C1 O5 Co2 125.74(14) . . ?
P1 O4 Co2 127.77(8) . . ?
P1 O3 Co1 128.42(9) . . ?
C14 O2 Co1 130.36(14) . . ?
C14 O2 Co1 124.56(13) . 2_556 ?
Co1 O2 Co1 104.90(6) . 2_556 ?
Co1 O7 H7B 108.7 . . ?
Co1 O7 H7A 108.5 . . ?
H7B O7 H7A 107.6 . . ?
Co1 O8 H8B 107.5 . . ?
Co1 O8 H8A 107.3 . . ?
H8B O8 H8A 107.0 . . ?
O3 P1 O4 113.39(8) . . ?
O3 P1 C8 107.85(9) . . ?
O4 P1 C8 110.22(9) . . ?
O3 P1 C7 103.84(9) . . ?
O4 P1 C7 111.19(9) . . ?
C8 P1 C7 110.13(9) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7B O4 0.85 1.87 2.669(2) 155.5 2_556
O8 H8A O1 0.85 1.82 2.622(2) 156.0 2_556
O7 H7A O6 0.85 1.90 2.733(2) 166.5 1_545
O8 H8B O6 0.85 1.90 2.726(3) 162.0 1_545
O7 H7A O5 0.85 2.62 3.278(2) 135.0 1_545

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.099
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1481632'
_audit_update_record             
;
2016-05-24 deposited with the CCDC.
2016-11-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H32 Co3 N4 O12 P2'
_chemical_formula_sum            'C48 H32 Co3 N4 O12 P2'
_chemical_formula_weight         1095.51

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'
Co Co 0.3494 0.9721 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c   '
_symmetry_space_group_name_Hall  '-C 2yc '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.097(4)
_cell_length_b                   11.4061(14)
_cell_length_c                   14.5739(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.7260(10)
_cell_angle_gamma                90.00
_cell_volume                     4241.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    5211
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.05

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2220
_exptl_absorpt_coefficient_mu    1.310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22029
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4166
_reflns_number_gt                3435
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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 > 2sigma(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)+(0.0249P)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         4166
_refine_ls_number_parameters     314
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0709
_refine_ls_wR_factor_gt          0.0689
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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
C1 C 0.15581(9) 0.1129(2) 0.31385(18) 0.0128(5) Uani 1 1 d . . .
C2 C 0.19074(9) 0.09561(19) 0.42984(18) 0.0128(5) Uani 1 1 d . . .
C3 C 0.24390(9) 0.0837(2) 0.46267(19) 0.0171(5) Uani 1 1 d . . .
H3 H 0.2556 0.0867 0.4135 0.021 Uiso 1 1 calc R . .
C4 C 0.27972(10) 0.0677(2) 0.56684(19) 0.0197(6) Uani 1 1 d . . .
H4 H 0.3153 0.0632 0.5880 0.024 Uiso 1 1 calc R . .
C5 C 0.26207(10) 0.0584(2) 0.63970(19) 0.0187(6) Uani 1 1 d . . .
H5 H 0.2859 0.0464 0.7099 0.022 Uiso 1 1 calc R . .
C6 C 0.20955(9) 0.0669(2) 0.60863(18) 0.0155(5) Uani 1 1 d . . .
H6 H 0.1982 0.0593 0.6581 0.019 Uiso 1 1 calc R . .
C7 C 0.17269(9) 0.08682(19) 0.50362(17) 0.0108(5) Uani 1 1 d . . .
C8 C 0.09322(9) 0.23934(19) 0.50551(17) 0.0112(5) Uani 1 1 d . . .
C9 C 0.13473(9) 0.3189(2) 0.54487(18) 0.0152(5) Uani 1 1 d . . .
H9 H 0.1668 0.2958 0.5516 0.018 Uiso 1 1 calc R . .
C10 C 0.12940(10) 0.4317(2) 0.57431(18) 0.0183(6) Uani 1 1 d . . .
H10 H 0.1572 0.4842 0.5972 0.022 Uiso 1 1 calc R . .
C11 C 0.08293(9) 0.4656(2) 0.56961(18) 0.0173(5) Uani 1 1 d . . .
H11 H 0.0793 0.5402 0.5912 0.021 Uiso 1 1 calc R . .
C12 C 0.04133(9) 0.38650(19) 0.53200(18) 0.0143(5) Uani 1 1 d . . .
H12 H 0.0102 0.4088 0.5303 0.017 Uiso 1 1 calc R . .
C13 C 0.04496(9) 0.27516(19) 0.49692(17) 0.0108(5) Uani 1 1 d . . .
C14 C -0.00530(9) 0.20449(19) 0.44676(17) 0.0107(5) Uani 1 1 d . . .
C15 C 0.20418(10) -0.2343(2) 0.6503(2) 0.0235(6) Uani 1 1 d . . .
H15 H 0.2135 -0.2415 0.7207 0.028 Uiso 1 1 calc R . .
C16 C 0.24202(10) -0.2539(2) 0.6212(2) 0.0276(7) Uani 1 1 d . . .
H16 H 0.2759 -0.2740 0.6714 0.033 Uiso 1 1 calc R . .
C17 C 0.22975(9) -0.2436(2) 0.51697(19) 0.0153(5) Uani 1 1 d . . .
C18 C 0.17797(10) -0.2193(2) 0.4467(2) 0.0245(6) Uani 1 1 d . . .
H18 H 0.1672 -0.2146 0.3755 0.029 Uiso 1 1 calc R . .
C19 C 0.14233(10) -0.2019(2) 0.48236(19) 0.0228(6) Uani 1 1 d . . .
H19 H 0.1076 -0.1867 0.4335 0.027 Uiso 1 1 calc R . .
C20 C -0.04349(9) 0.3602(2) 0.22835(17) 0.0119(5) Uani 1 1 d . . .
H20 H -0.0739 0.3193 0.2137 0.014 Uiso 1 1 calc R . .
C21 C -0.04507(9) 0.4815(2) 0.22684(17) 0.0131(5) Uani 1 1 d . . .
H21 H -0.0762 0.5202 0.2104 0.016 Uiso 1 1 calc R . .
C22 C 0.0000 0.5456(3) 0.2500 0.0107(7) Uani 1 2 d S . .
C23 C 0.0000 0.6755(3) 0.2500 0.0098(7) Uani 1 2 d S . .
C24 C 0.03527(9) 0.73973(19) 0.23125(17) 0.0128(5) Uani 1 1 d . . .
H24 H 0.0599 0.7010 0.2188 0.015 Uiso 1 1 calc R . .
C25 C 0.03393(9) 0.8608(2) 0.23098(18) 0.0136(5) Uani 1 1 d . . .
H25 H 0.0575 0.9017 0.2170 0.016 Uiso 1 1 calc R . .
Co1 Co 0.0000 0.10887(4) 0.2500 0.00827(11) Uani 1 2 d S . .
Co2 Co 0.101156(12) -0.12519(3) 0.62080(2) 0.01029(9) Uani 1 1 d . . .
N1 N 0.15495(7) -0.20570(16) 0.58324(15) 0.0141(4) Uani 1 1 d . . .
N2 N 0.0000 0.2988(2) 0.2500 0.0099(6) Uani 1 2 d S . .
N3 N 0.0000 0.9215(2) 0.2500 0.0108(6) Uani 1 2 d S . .
O1 O 0.14004(6) 0.21316(13) 0.27609(12) 0.0143(4) Uani 1 1 d . . .
O2 O 0.14650(6) 0.02448(14) 0.25445(12) 0.0157(4) Uani 1 1 d . . .
O3 O 0.08997(6) 0.00574(13) 0.52323(12) 0.0148(4) Uani 1 1 d . . .
O4 O 0.07657(6) 0.09205(13) 0.34805(11) 0.0103(3) Uani 1 1 d . . .
O5 O -0.01258(6) 0.12174(13) 0.38402(12) 0.0120(4) Uani 1 1 d . . .
O6 O -0.04128(6) 0.23550(14) 0.46705(12) 0.0146(4) Uani 1 1 d . . .
P1 P 0.10366(2) 0.09573(5) 0.46534(5) 0.01001(14) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds 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
C1 O1 1.257(3) . ?
C1 O2 1.270(3) . ?
C1 C2 1.509(3) . ?
C2 C3 1.389(3) . ?
C2 C7 1.409(3) . ?
C3 C4 1.380(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.402(3) . ?
C6 H6 0.9300 . ?
C7 P1 1.811(2) . ?
C8 C9 1.395(3) . ?
C8 C13 1.409(3) . ?
C8 P1 1.814(2) . ?
C9 C10 1.388(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.376(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.392(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.515(3) . ?
C14 O5 1.259(3) . ?
C14 O6 1.267(3) . ?
C15 N1 1.330(3) . ?
C15 C16 1.375(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.388(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(3) . ?
C17 C17 1.488(4) 7_546 ?
C18 C19 1.379(3) . ?
C18 H18 0.9300 . ?
C19 N1 1.334(3) . ?
C19 H19 0.9300 . ?
C20 N2 1.344(2) . ?
C20 C21 1.384(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.394(3) . ?
C21 H21 0.9300 . ?
C22 C21 1.394(3) 2 ?
C22 C23 1.482(4) . ?
C23 C24 1.391(3) . ?
C23 C24 1.391(3) 2 ?
C24 C25 1.381(3) . ?
C24 H24 0.9300 . ?
C25 N3 1.340(3) . ?
C25 H25 0.9300 . ?
Co1 O4 1.9956(15) . ?
Co1 O4 1.9956(15) 2 ?
Co1 N3 2.137(3) 1_545 ?
Co1 O5 2.1580(15) 2 ?
Co1 O5 2.1580(15) . ?
Co1 N2 2.167(3) . ?
Co2 O3 1.9783(15) . ?
Co2 O6 2.0282(16) 5_556 ?
Co2 O2 2.0938(16) 6_556 ?
Co2 N1 2.1014(19) . ?
Co2 O1 2.2242(16) 6_556 ?
N2 C20 1.344(2) 2 ?
N3 C25 1.340(3) 2 ?
N3 Co1 2.137(3) 1_565 ?
O1 Co2 2.2242(16) 6 ?
O2 Co2 2.0938(16) 6 ?
O3 P1 1.4991(15) . ?
O4 P1 1.5000(15) . ?
O6 Co2 2.0282(16) 5_556 ?

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 C1 O2 120.7(2) . . ?
O1 C1 C2 121.1(2) . . ?
O2 C1 C2 117.9(2) . . ?
O1 C1 Co2 63.39(12) . 6 ?
O2 C1 Co2 57.46(12) . 6 ?
C2 C1 Co2 175.17(17) . 6 ?
C3 C2 C7 119.5(2) . . ?
C3 C2 C1 115.9(2) . . ?
C7 C2 C1 124.5(2) . . ?
C4 C3 C2 121.3(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 120.3(2) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 121.2(2) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C2 118.3(2) . . ?
C6 C7 P1 119.91(17) . . ?
C2 C7 P1 121.74(17) . . ?
C9 C8 C13 118.5(2) . . ?
C9 C8 P1 118.31(17) . . ?
C13 C8 P1 123.21(17) . . ?
C10 C9 C8 121.8(2) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C11 C10 C9 119.9(2) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 119.0(2) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C13 C12 C11 122.0(2) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C8 118.7(2) . . ?
C12 C13 C14 115.9(2) . . ?
C8 C13 C14 125.3(2) . . ?
O5 C14 O6 120.6(2) . . ?
O5 C14 C13 122.4(2) . . ?
O6 C14 C13 116.93(19) . . ?
N1 C15 C16 123.6(2) . . ?
N1 C15 H15 118.2 . . ?
C16 C15 H15 118.2 . . ?
C15 C16 C17 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 116.3(2) . . ?
C18 C17 C17 121.9(3) . 7_546 ?
C16 C17 C17 121.8(3) . 7_546 ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
N1 C19 C18 123.5(2) . . ?
N1 C19 H19 118.3 . . ?
C18 C19 H19 118.3 . . ?
N2 C20 C21 123.0(2) . . ?
N2 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C20 C21 C22 120.0(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C21 116.7(3) 2 . ?
C21 C22 C23 121.65(14) 2 . ?
C21 C22 C23 121.65(14) . . ?
C24 C23 C24 116.5(3) . 2 ?
C24 C23 C22 121.77(14) . . ?
C24 C23 C22 121.77(14) 2 . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
N3 C25 C24 122.6(2) . . ?
N3 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
O4 Co1 O4 168.96(9) . 2 ?
O4 Co1 N3 84.48(4) . 1_545 ?
O4 Co1 N3 84.48(4) 2 1_545 ?
O4 Co1 O5 92.18(6) . 2 ?
O4 Co1 O5 88.57(6) 2 2 ?
N3 Co1 O5 93.90(4) 1_545 2 ?
O4 Co1 O5 88.57(6) . . ?
O4 Co1 O5 92.18(6) 2 . ?
N3 Co1 O5 93.90(4) 1_545 . ?
O5 Co1 O5 172.20(8) 2 . ?
O4 Co1 N2 95.52(4) . . ?
O4 Co1 N2 95.52(4) 2 . ?
N3 Co1 N2 180.0 1_545 . ?
O5 Co1 N2 86.10(4) 2 . ?
O5 Co1 N2 86.10(4) . . ?
O3 Co2 O6 102.70(7) . 5_556 ?
O3 Co2 O2 93.84(6) . 6_556 ?
O6 Co2 O2 153.34(6) 5_556 6_556 ?
O3 Co2 N1 91.63(7) . . ?
O6 Co2 N1 94.92(7) 5_556 . ?
O2 Co2 N1 105.48(7) 6_556 . ?
O3 Co2 O1 154.08(6) . 6_556 ?
O6 Co2 O1 103.01(6) 5_556 6_556 ?
O2 Co2 O1 61.05(6) 6_556 6_556 ?
N1 Co2 O1 89.40(7) . 6_556 ?
O3 Co2 C1 124.49(7) . 6_556 ?
O6 Co2 C1 129.69(7) 5_556 6_556 ?
O2 Co2 C1 30.76(7) 6_556 6_556 ?
N1 Co2 C1 99.69(7) . 6_556 ?
O1 Co2 C1 30.34(6) 6_556 6_556 ?
C15 N1 C19 116.5(2) . . ?
C15 N1 Co2 126.17(17) . . ?
C19 N1 Co2 115.33(16) . . ?
C20 N2 C20 117.2(3) 2 . ?
C20 N2 Co1 121.40(13) 2 . ?
C20 N2 Co1 121.40(13) . . ?
C25 N3 C25 117.7(3) . 2 ?
C25 N3 Co1 121.16(14) . 1_565 ?
C25 N3 Co1 121.16(14) 2 1_565 ?
C1 O1 Co2 86.27(13) . 6 ?
C1 O2 Co2 91.79(14) . 6 ?
P1 O3 Co2 157.67(10) . . ?
P1 O4 Co1 127.42(9) . . ?
C14 O5 Co1 131.73(14) . . ?
C14 O6 Co2 103.58(14) . 5_556 ?
O3 P1 O4 119.07(9) . . ?
O3 P1 C7 110.10(10) . . ?
O4 P1 C7 104.31(9) . . ?
O3 P1 C8 107.80(10) . . ?
O4 P1 C8 108.38(9) . . ?
C7 P1 C8 106.52(10) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.078
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1481633'
_audit_update_record             
;
2016-05-24 deposited with the CCDC.
2016-11-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H30 Co5 N2 O20 P2'
_chemical_formula_sum            'C40 H30 Co5 N2 O20 P2'
_chemical_formula_weight         1215.25

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '
_symmetry_space_group_name_Hall  '-P 2ybc  '

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'

_cell_length_a                   7.4500(7)
_cell_length_b                   14.4810(14)
_cell_length_c                   19.8029(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.9410(10)
_cell_angle_gamma                90.00
_cell_volume                     2120.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3735
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.46

_exptl_crystal_description       purple
_exptl_crystal_colour            needle
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1218
_exptl_absorpt_coefficient_mu    2.078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11273
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         25.50
_reflns_number_total             3926
_reflns_number_gt                3262
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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 > 2sigma(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)+(0.0294P)²+0.4890P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3926
_refine_ls_number_parameters     322
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0650
_refine_ls_wR_factor_gt          0.0613
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_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
C1 C -0.2426(4) 0.16738(19) 0.40290(14) 0.0276(6) Uani 1 1 d . . .
C2 C -0.1063(4) 0.14516(17) 0.35598(13) 0.0244(6) Uani 1 1 d . . .
C3 C 0.0695(4) 0.18140(17) 0.36466(13) 0.0233(6) Uani 1 1 d . . .
C4 C 0.1922(4) 0.15044(19) 0.32138(14) 0.0322(7) Uani 1 1 d . . .
H4 H 0.3111 0.1714 0.3278 0.039 Uiso 1 1 calc R . .
C5 C 0.1392(5) 0.08930(19) 0.26934(14) 0.0368(7) Uani 1 1 d . . .
H5 H 0.2217 0.0708 0.2403 0.044 Uiso 1 1 calc R . .
C6 C -0.0344(5) 0.05561(19) 0.26005(14) 0.0375(8) Uani 1 1 d . . .
H6 H -0.0702 0.0151 0.2245 0.045 Uiso 1 1 calc R . .
C7 C -0.1550(4) 0.08233(18) 0.30384(14) 0.0327(7) Uani 1 1 d . . .
H7 H -0.2713 0.0579 0.2984 0.039 Uiso 1 1 calc R . .
C8 C 0.1219(4) 0.22769(17) 0.51195(13) 0.0225(6) Uani 1 1 d . . .
C9 C 0.0806(4) 0.13607(18) 0.52358(14) 0.0313(7) Uani 1 1 d . . .
H9 H 0.0736 0.0943 0.4877 0.038 Uiso 1 1 calc R . .
C10 C 0.0498(5) 0.10550(19) 0.58704(15) 0.0402(8) Uani 1 1 d . . .
H10 H 0.0258 0.0434 0.5941 0.048 Uiso 1 1 calc R . .
C11 C 0.0546(4) 0.1671(2) 0.63976(15) 0.0415(8) Uani 1 1 d . . .
H11 H 0.0304 0.1472 0.6824 0.050 Uiso 1 1 calc R . .
C12 C 0.0954(4) 0.2586(2) 0.62958(14) 0.0346(7) Uani 1 1 d . . .
H12 H 0.0981 0.2999 0.6656 0.041 Uiso 1 1 calc R . .
C13 C 0.1325(3) 0.29005(17) 0.56659(13) 0.0222(6) Uani 1 1 d . . .
C14 C 0.2019(4) 0.38721(17) 0.56159(12) 0.0220(6) Uani 1 1 d . . .
C15 C 0.6235(4) 0.26687(19) 0.63591(14) 0.0351(7) Uani 1 1 d . . .
H15 H 0.6447 0.3299 0.6327 0.042 Uiso 1 1 calc R . .
C16 C 0.6318(4) 0.22736(19) 0.69943(14) 0.0363(7) Uani 1 1 d . . .
H16 H 0.6623 0.2630 0.7382 0.044 Uiso 1 1 calc R . .
C17 C 0.5948(4) 0.13460(18) 0.70525(13) 0.0247(6) Uani 1 1 d . . .
C18 C 0.5518(4) 0.08406(19) 0.64636(13) 0.0299(7) Uani 1 1 d . . .
H18 H 0.5229 0.0217 0.6484 0.036 Uiso 1 1 calc R . .
C19 C 0.5525(4) 0.12777(19) 0.58451(13) 0.0292(6) Uani 1 1 d . . .
H19 H 0.5286 0.0929 0.5450 0.035 Uiso 1 1 calc R . .
C20 C 0.6036(4) 0.09008(18) 0.77462(13) 0.0259(6) Uani 1 1 d . . .
Co1 Co 0.5000 0.5000 0.5000 0.01890(12) Uani 1 2 d S . .
Co2 Co 0.57688(5) 0.27875(2) 0.486385(17) 0.02313(10) Uani 1 1 d . . .
Co3 Co 0.83048(5) 0.40962(2) 0.409966(17) 0.02042(10) Uani 1 1 d . . .
H9A H 0.282(3) 0.4417(15) 0.4005(13) 0.031 Uiso 1 1 d D . .
H10A H 0.779(3) 0.4105(19) 0.5254(10) 0.031 Uiso 1 1 d D . .
H9B H 0.423(3) 0.4735(17) 0.3695(10) 0.031 Uiso 1 1 d D . .
N1 N 0.5859(3) 0.21795(15) 0.57868(11) 0.0259(5) Uani 1 1 d . . .
O1 O -0.3553(3) 0.11044(14) 0.41552(12) 0.0467(6) Uani 1 1 d . . .
O2 O -0.2307(2) 0.24798(12) 0.43049(9) 0.0272(4) Uani 1 1 d . . .
O3 O 0.0770(2) 0.36130(11) 0.41365(8) 0.0214(4) Uani 1 1 d . . .
O4 O 0.3607(2) 0.26683(12) 0.42338(9) 0.0273(4) Uani 1 1 d . . .
O5 O 0.1107(3) 0.45210(12) 0.58361(9) 0.0318(5) Uani 1 1 d . . .
O6 O 0.3489(2) 0.39560(11) 0.53753(9) 0.0239(4) Uani 1 1 d . . .
O7 O 0.4976(3) 0.02727(15) 0.78349(10) 0.0416(5) Uani 1 1 d . . .
O8 O 0.7247(3) 0.12239(14) 0.81816(9) 0.0389(5) Uani 1 1 d . . .
O9 O 0.3618(3) 0.48289(14) 0.40168(9) 0.0325(5) Uani 1 1 d D . .
O10 O 0.6996(2) 0.40317(12) 0.49242(9) 0.0215(4) Uani 1 1 d D . .
P1 P 0.16038(9) 0.26606(4) 0.42779(3) 0.02083(16) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds 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
C1 O1 1.224(3) . ?
C1 O2 1.287(3) . ?
C1 C2 1.492(4) . ?
C2 C7 1.391(4) . ?
C2 C3 1.402(4) . ?
C3 C4 1.400(4) . ?
C3 P1 1.822(3) . ?
C4 C5 1.380(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.378(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.387(4) . ?
C8 C13 1.404(4) . ?
C8 P1 1.812(3) . ?
C9 C10 1.378(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.370(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.379(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.387(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.506(3) . ?
C14 O6 1.252(3) . ?
C14 O5 1.267(3) . ?
C15 N1 1.337(3) . ?
C15 C16 1.377(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.379(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.381(4) . ?
C17 C20 1.512(4) . ?
C18 C19 1.379(4) . ?
C18 H18 0.9300 . ?
C19 N1 1.337(3) . ?
C19 H19 0.9300 . ?
C20 O7 1.231(3) . ?
C20 O8 1.260(3) . ?
Co1 O10 2.0625(17) . ?
Co1 O10 2.0625(17) 3_666 ?
Co1 O6 2.0755(17) . ?
Co1 O6 2.0755(17) 3_666 ?
Co1 O9 2.1043(19) 3_666 ?
Co1 O9 2.1043(19) . ?
Co2 O4 1.9220(18) . ?
Co2 O2 1.9656(18) 1_655 ?
Co2 O10 2.0173(18) . ?
Co2 N1 2.023(2) . ?
Co3 O8 1.9481(19) 4_565 ?
Co3 O3 1.9584(17) 1_655 ?
Co3 O10 2.0027(17) . ?
Co3 O5 2.0504(18) 3_666 ?
O2 Co2 1.9656(18) 1_455 ?
O3 P1 1.5246(18) . ?
O3 Co3 1.9584(17) 1_455 ?
O4 P1 1.5056(19) . ?
O5 Co3 2.0504(18) 3_666 ?
O8 Co3 1.9481(19) 4_566 ?
O9 H9A 0.838(10) . ?
O9 H9B 0.840(10) . ?
O10 H10A 0.834(10) . ?

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 C1 O2 122.6(3) . . ?
O1 C1 C2 121.1(2) . . ?
O2 C1 C2 116.3(2) . . ?
C7 C2 C3 119.4(2) . . ?
C7 C2 C1 117.9(2) . . ?
C3 C2 C1 122.6(2) . . ?
C4 C3 C2 118.3(2) . . ?
C4 C3 P1 114.8(2) . . ?
C2 C3 P1 126.88(19) . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 119.4(3) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C2 121.3(3) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
C9 C8 C13 118.7(2) . . ?
C9 C8 P1 120.6(2) . . ?
C13 C8 P1 120.74(19) . . ?
C10 C9 C8 121.6(3) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 121.2(3) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C8 118.9(2) . . ?
C12 C13 C14 118.3(2) . . ?
C8 C13 C14 122.5(2) . . ?
O6 C14 O5 126.1(2) . . ?
O6 C14 C13 116.0(2) . . ?
O5 C14 C13 117.9(2) . . ?
N1 C15 C16 122.4(3) . . ?
N1 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C15 C16 C17 119.6(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 118.3(2) . . ?
C16 C17 C20 120.3(2) . . ?
C18 C17 C20 121.4(2) . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
N1 C19 C18 123.1(2) . . ?
N1 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
O7 C20 O8 126.5(2) . . ?
O7 C20 C17 119.1(2) . . ?
O8 C20 C17 114.4(2) . . ?
O10 Co1 O10 180.00(9) . 3_666 ?
O10 Co1 O6 87.59(7) . . ?
O10 Co1 O6 92.41(7) 3_666 . ?
O10 Co1 O6 92.41(7) . 3_666 ?
O10 Co1 O6 87.59(7) 3_666 3_666 ?
O6 Co1 O6 180.00(6) . 3_666 ?
O10 Co1 O9 82.58(8) . 3_666 ?
O10 Co1 O9 97.42(7) 3_666 3_666 ?
O6 Co1 O9 88.88(7) . 3_666 ?
O6 Co1 O9 91.12(7) 3_666 3_666 ?
O10 Co1 O9 97.42(7) . . ?
O10 Co1 O9 82.58(8) 3_666 . ?
O6 Co1 O9 91.12(7) . . ?
O6 Co1 O9 88.88(7) 3_666 . ?
O9 Co1 O9 180.0 3_666 . ?
O4 Co2 O2 103.01(8) . 1_655 ?
O4 Co2 O10 117.19(8) . . ?
O2 Co2 O10 83.09(7) 1_655 . ?
O4 Co2 N1 118.76(9) . . ?
O2 Co2 N1 117.61(8) 1_655 . ?
O10 Co2 N1 111.71(8) . . ?
O8 Co3 O3 102.80(8) 4_565 1_655 ?
O8 Co3 O10 124.60(8) 4_565 . ?
O3 Co3 O10 119.98(7) 1_655 . ?
O8 Co3 O5 110.47(8) 4_565 3_666 ?
O3 Co3 O5 98.87(7) 1_655 3_666 ?
O10 Co3 O5 96.69(7) . 3_666 ?
C19 N1 C15 117.8(2) . . ?
C19 N1 Co2 121.13(17) . . ?
C15 N1 Co2 121.06(18) . . ?
C1 O2 Co2 115.26(17) . 1_455 ?
P1 O3 Co3 133.60(10) . 1_455 ?
P1 O4 Co2 136.20(11) . . ?
C14 O5 Co3 128.75(17) . 3_666 ?
C14 O6 Co1 138.10(16) . . ?
C20 O8 Co3 136.52(18) . 4_566 ?
Co1 O9 H9A 112.0(19) . . ?
Co1 O9 H9B 118.0(19) . . ?
H9A O9 H9B 108.2(19) . . ?
Co3 O10 Co2 104.79(8) . . ?
Co3 O10 Co1 117.00(8) . . ?
Co2 O10 Co1 106.62(8) . . ?
Co3 O10 H10A 105(2) . . ?
Co2 O10 H10A 116(2) . . ?
Co1 O10 H10A 108(2) . . ?
O4 P1 O3 111.57(10) . . ?
O4 P1 C8 108.88(11) . . ?
O3 P1 C8 109.88(10) . . ?
O4 P1 C3 104.71(11) . . ?
O3 P1 C3 111.91(11) . . ?
C8 P1 C3 109.74(12) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9A O3 0.838(10) 1.965(10) 2.789(3) 167(2) .
O9 H9A O4 0.838(10) 2.63(2) 3.158(3) 123(2) .
O9 H9B O7 0.840(10) 1.854(13) 2.664(3) 162(3) 4_565

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.069
