# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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 1046861'
_audit_update_record             
;
2015-02-02 deposited with the CCDC.
2015-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H48 O14 P2 Zn3'
_chemical_formula_weight         1467.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   Ia-3

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

_cell_length_a                   23.3664(3)
_cell_length_b                   23.3664(3)
_cell_length_c                   23.3664(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12757.8(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2148
_cell_measurement_theta_min      4.6210
_cell_measurement_theta_max      66.7770

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5984
_exptl_absorpt_coefficient_mu    2.378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8325
_exptl_absorpt_correction_T_max  0.8704
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5643
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.78
_diffrn_reflns_theta_max         72.76
_reflns_number_total             2085
_reflns_number_gt                1624
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1676P)²+19.6343P] 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         2085
_refine_ls_number_parameters     147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0703
_refine_ls_wR_factor_ref         0.2576
_refine_ls_wR_factor_gt          0.2264
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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
Zn1 Zn 0.2500 0.7500 0.7500 0.0661(5) Uani 1 6 d S . .
Zn2 Zn 0.16248(2) 0.66248(2) 0.83753(2) 0.0702(5) Uani 1 3 d S . .
P1 P 0.42117(5) 0.42117(5) 0.42117(5) 0.0722(7) Uani 1 3 d S . .
O3 O 0.38434(15) 0.38434(15) 0.38434(15) 0.103(3) Uani 1 3 d S . .
O1 O 0.18710(19) 0.69397(19) 0.72186(19) 0.0861(11) Uani 1 1 d . . .
C11 C 0.3792(2) 0.4587(2) 0.4729(2) 0.0690(12) Uani 1 1 d . . .
C1 C 0.1871(3) 0.6401(3) 0.7265(3) 0.0872(17) Uani 1 1 d . . .
C10 C 0.3846(2) 0.5169(2) 0.4831(2) 0.0713(13) Uani 1 1 d . . .
H10 H 0.4120 0.5385 0.4622 0.086 Uiso 1 1 calc R . .
C8 C 0.3108(2) 0.5138(2) 0.5544(2) 0.0718(13) Uani 1 1 d . . .
C9 C 0.3515(2) 0.5432(2) 0.5226(2) 0.0720(13) Uani 1 1 d . . .
H9 H 0.3561 0.5832 0.5288 0.086 Uiso 1 1 calc R . .
C5 C 0.2741(3) 0.5444(2) 0.5962(3) 0.0800(15) Uani 1 1 d . . .
C4 C 0.2571(3) 0.6014(3) 0.5871(2) 0.0787(14) Uani 1 1 d . . .
H4 H 0.2664 0.6193 0.5518 0.094 Uiso 1 1 calc R . .
C7 C 0.2255(3) 0.5483(3) 0.6857(3) 0.096(2) Uani 1 1 d . . .
H7 H 0.2139 0.5291 0.7196 0.115 Uiso 1 1 calc R . .
C2 C 0.2126(3) 0.6049(3) 0.6793(3) 0.0819(15) Uani 1 1 d . . .
C13 C 0.3063(3) 0.4548(3) 0.5442(3) 0.096(2) Uani 1 1 d . . .
H13 H 0.2795 0.4331 0.5657 0.115 Uiso 1 1 calc R . .
C12 C 0.3390(3) 0.4278(3) 0.5047(4) 0.096(2) Uani 1 1 d . . .
H12 H 0.3347 0.3879 0.4986 0.115 Uiso 1 1 calc R . .
C3 C 0.2273(3) 0.6321(3) 0.6280(2) 0.0816(15) Uani 1 1 d . . .
H3 H 0.2170 0.6709 0.6214 0.098 Uiso 1 1 calc R . .
C6 C 0.2549(3) 0.5185(3) 0.6445(4) 0.099(2) Uani 1 1 d . . .
H6 H 0.2620 0.4788 0.6500 0.119 Uiso 1 1 calc R . .
O2 O 0.1711(2) 0.61249(19) 0.7705(2) 0.0947(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
Zn1 O1 2.075(4) 33_656 ?
Zn1 O1 2.075(4) 37_566 ?
Zn1 O1 2.075(4) . ?
Zn1 O1 2.075(4) 20_556 ?
Zn1 O1 2.075(4) 32_565 ?
Zn1 O1 2.075(4) 21_465 ?
Zn2 O3 1.895(6) 16 ?
Zn2 O2 1.963(5) 20_556 ?
Zn2 O2 1.963(5) . ?
Zn2 O2 1.963(5) 21_465 ?
P1 O3 1.491(6) . ?
P1 C11 1.787(6) 2 ?
P1 C11 1.787(6) 3 ?
P1 C11 1.787(6) . ?
O3 Zn2 1.895(6) 17_455 ?
O1 C1 1.263(8) . ?
C11 C10 1.386(7) . ?
C11 C12 1.397(8) . ?
C1 O2 1.271(7) . ?
C1 C2 1.500(9) . ?
C10 C9 1.354(8) . ?
C8 C9 1.388(8) . ?
C8 C13 1.403(8) . ?
C8 C5 1.484(9) . ?
C5 C6 1.358(9) . ?
C5 C4 1.405(8) . ?
C4 C3 1.384(9) . ?
C7 C2 1.363(9) . ?
C7 C6 1.373(10) . ?
C2 C3 1.401(8) . ?
C13 C12 1.354(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 Zn1 O1 88.71(17) 33_656 37_566 ?
O1 Zn1 O1 91.29(17) 33_656 . ?
O1 Zn1 O1 180.00(19) 37_566 . ?
O1 Zn1 O1 91.29(17) 33_656 20_556 ?
O1 Zn1 O1 91.29(17) 37_566 20_556 ?
O1 Zn1 O1 88.71(17) . 20_556 ?
O1 Zn1 O1 88.71(17) 33_656 32_565 ?
O1 Zn1 O1 88.71(17) 37_566 32_565 ?
O1 Zn1 O1 91.29(17) . 32_565 ?
O1 Zn1 O1 180.00(19) 20_556 32_565 ?
O1 Zn1 O1 180.000(1) 33_656 21_465 ?
O1 Zn1 O1 91.29(17) 37_566 21_465 ?
O1 Zn1 O1 88.71(17) . 21_465 ?
O1 Zn1 O1 88.71(17) 20_556 21_465 ?
O1 Zn1 O1 91.29(17) 32_565 21_465 ?
O3 Zn2 O2 100.14(11) 16 20_556 ?
O3 Zn2 O2 100.14(11) 16 . ?
O2 Zn2 O2 116.97(6) 20_556 . ?
O3 Zn2 O2 100.14(11) 16 21_465 ?
O2 Zn2 O2 116.97(6) 20_556 21_465 ?
O2 Zn2 O2 116.97(6) . 21_465 ?
O3 P1 C11 110.92(15) . 2 ?
O3 P1 C11 110.92(15) . 3 ?
C11 P1 C11 107.98(16) 2 3 ?
O3 P1 C11 110.92(15) . . ?
C11 P1 C11 107.98(16) 2 . ?
C11 P1 C11 107.98(16) 3 . ?
P1 O3 Zn2 180.0(6) . 17_455 ?
C1 O1 Zn1 127.0(4) . . ?
C10 C11 C12 118.5(5) . . ?
C10 C11 P1 123.2(4) . . ?
C12 C11 P1 118.3(4) . . ?
O1 C1 O2 125.1(7) . . ?
O1 C1 C2 119.0(5) . . ?
O2 C1 C2 115.7(6) . . ?
C9 C10 C11 120.7(5) . . ?
C9 C8 C13 116.6(5) . . ?
C9 C8 C5 120.5(5) . . ?
C13 C8 C5 122.8(5) . . ?
C10 C9 C8 122.1(5) . . ?
C6 C5 C4 117.1(6) . . ?
C6 C5 C8 121.5(6) . . ?
C4 C5 C8 121.4(5) . . ?
C3 C4 C5 122.0(5) . . ?
C2 C7 C6 121.8(6) . . ?
C7 C2 C3 118.7(6) . . ?
C7 C2 C1 122.7(6) . . ?
C3 C2 C1 118.5(6) . . ?
C12 C13 C8 122.0(6) . . ?
C13 C12 C11 120.1(6) . . ?
C4 C3 C2 118.6(6) . . ?
C5 C6 C7 121.4(6) . . ?
C1 O2 Zn2 112.0(4) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        72.76
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.100
####################################################################### 
# 
# 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 1046862'
_audit_update_record             
;
2015-02-02 deposited with the CCDC.
2015-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H48 Cd3 O14 P2'
_chemical_formula_weight         1608.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   Ia-3

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

_cell_length_a                   23.7697(4)
_cell_length_b                   23.7697(4)
_cell_length_c                   23.7697(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     13429.8(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2006
_cell_measurement_theta_min      4.5330
_cell_measurement_theta_max      68.4310

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6416
_exptl_absorpt_coefficient_mu    8.552
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.4531
_exptl_absorpt_correction_T_max  0.5478
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5746
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.72
_diffrn_reflns_theta_max         73.50
_reflns_number_total             2193
_reflns_number_gt                1391
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.2000P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2193
_refine_ls_number_parameters     125
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_gt           0.0967
_refine_ls_wR_factor_ref         0.3380
_refine_ls_wR_factor_gt          0.2967
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_restrained_S_all      1.174
_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
Cd1 Cd 0.5000 0.5000 1.0000 0.0800(7) Uani 1 6 d S . .
P1 P 0.17035(11) 0.32965(11) 0.67035(11) 0.0895(16) Uani 1 3 d S . .
O1 O 0.4318(6) 0.5627(5) 0.9752(6) 0.132(4) Uani 1 1 d . . .
C1 C 0.3736(9) 0.5529(15) 0.9834(12) 0.25(2) Uani 1 1 d . . .
Cd2 Cd 0.41605(3) 0.58395(3) 1.08395(3) 0.0863(6) Uani 1 3 d S . .
O2 O 0.3465(4) 0.5728(5) 1.0185(5) 0.119(3) Uani 1 1 d . . .
C2 C 0.3465(4) 0.5330(4) 0.9283(4) 0.159(9) Uani 1 1 d G . .
C7 C 0.2894(4) 0.5211(5) 0.9329(4) 0.127(6) Uani 1 1 d G . .
H7 H 0.2690 0.5333 0.9650 0.152 Uiso 1 1 calc R . .
C6 C 0.2622(3) 0.4912(4) 0.8906(4) 0.154(9) Uani 1 1 d G . .
H6 H 0.2232 0.4830 0.8938 0.185 Uiso 1 1 calc R . .
C5 C 0.2921(2) 0.4733(2) 0.8437(3) 0.130(6) Uani 1 1 d G . .
C4 C 0.3492(3) 0.4852(3) 0.8390(3) 0.118(5) Uani 1 1 d G . .
H4 H 0.3696 0.4730 0.8069 0.142 Uiso 1 1 calc R . .
C3 C 0.3764(3) 0.5151(4) 0.8813(4) 0.134(6) Uani 1 1 d G . .
H3 H 0.4153 0.5233 0.8782 0.161 Uiso 1 1 calc R . .
O3 O 0.1343(6) 0.3657(5) 0.6343(6) 0.122(6) Uani 1 3 d SG . .
C8 C 0.2625(2) 0.4349(2) 0.8028(3) 0.101(4) Uani 1 1 d G . .
C9 C 0.2905(3) 0.3956(3) 0.7731(3) 0.086(3) Uani 1 1 d G . .
H9 H 0.3295 0.3898 0.7800 0.103 Uiso 1 1 calc R . .
C10 C 0.2643(5) 0.3645(5) 0.7337(5) 0.084(3) Uani 1 1 d . . .
H10 H 0.2856 0.3374 0.7135 0.100 Uiso 1 1 calc R . .
C11 C 0.2093(6) 0.3701(5) 0.7217(6) 0.088(3) Uani 1 1 d . . .
C12 C 0.1769(3) 0.4104(4) 0.7506(5) 0.131(7) Uani 1 1 d G . .
H12 H 0.1385 0.4168 0.7419 0.157 Uiso 1 1 calc R . .
C13 C 0.2036(8) 0.4394(8) 0.7914(8) 0.128(6) Uani 1 1 d . . .
H13 H 0.1820 0.4643 0.8140 0.154 Uiso 1 1 calc R . .


_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
Cd1 O1 2.279(14) 19_655 ?
Cd1 O1 2.279(14) 18_546 ?
Cd1 O1 2.279(14) . ?
Cd1 O1 2.279(14) 42_565 ?
Cd1 O1 2.279(14) 43_456 ?
Cd1 O1 2.279(14) 25_667 ?
Cd1 Cd2 3.4564(12) 25_667 ?
P1 O3 1.485(11) . ?
P1 C11 1.810(13) . ?
P1 C11 1.810(13) 16 ?
P1 C11 1.810(13) 17_455 ?
O1 C1 1.42(3) . ?
C1 O2 1.16(2) . ?
C1 C2 1.535(19) . ?
Cd2 O3 2.07(2) 3_556 ?
Cd2 O2 2.286(11) 19_655 ?
Cd2 O2 2.286(11) 18_546 ?
Cd2 O2 2.286(11) . ?
Cd2 C1 2.697(19) 19_655 ?
Cd2 C1 2.697(19) 18_546 ?
C2 C7 1.3900 . ?
C2 C3 1.3900 . ?
C7 C6 1.3900 . ?
C6 C5 1.3900 . ?
C5 C4 1.3900 . ?
C5 C8 1.5073 . ?
C4 C3 1.3900 . ?
O3 Cd2 2.072(10) 2_455 ?
C8 C9 1.3475 . ?
C8 C13 1.430(18) . ?
C9 C10 1.345(15) . ?
C10 C11 1.345(17) . ?
C11 C12 1.407(16) . ?
C12 C13 1.348(19) . ?

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 Cd1 O1 83.6(5) 19_655 18_546 ?
O1 Cd1 O1 83.6(5) 19_655 . ?
O1 Cd1 O1 83.6(5) 18_546 . ?
O1 Cd1 O1 96.4(5) 19_655 42_565 ?
O1 Cd1 O1 180.000(2) 18_546 42_565 ?
O1 Cd1 O1 96.4(5) . 42_565 ?
O1 Cd1 O1 180.0(5) 19_655 43_456 ?
O1 Cd1 O1 96.4(5) 18_546 43_456 ?
O1 Cd1 O1 96.4(5) . 43_456 ?
O1 Cd1 O1 83.6(5) 42_565 43_456 ?
O1 Cd1 O1 96.4(5) 19_655 25_667 ?
O1 Cd1 O1 96.4(5) 18_546 25_667 ?
O1 Cd1 O1 180.000(3) . 25_667 ?
O1 Cd1 O1 83.6(5) 42_565 25_667 ?
O1 Cd1 O1 83.6(5) 43_456 25_667 ?
O1 Cd1 Cd2 129.7(3) 19_655 25_667 ?
O1 Cd1 Cd2 129.7(3) 18_546 25_667 ?
O1 Cd1 Cd2 129.7(3) . 25_667 ?
O1 Cd1 Cd2 50.3(3) 42_565 25_667 ?
O1 Cd1 Cd2 50.3(3) 43_456 25_667 ?
O1 Cd1 Cd2 50.3(3) 25_667 25_667 ?
O3 P1 C11 112.2(5) . . ?
O3 P1 C11 112.2(8) . 16 ?
C11 P1 C11 106.6(4) . 16 ?
O3 P1 C11 112.2(8) . 17_455 ?
C11 P1 C11 106.6(4) . 17_455 ?
C11 P1 C11 106.6(4) 16 17_455 ?
C1 O1 Cd1 123.5(19) . . ?
O2 C1 O1 125.3(19) . . ?
O2 C1 C2 120.5(15) . . ?
O1 C1 C2 110.1(18) . . ?
O3 Cd2 O2 92.4(4) 3_556 19_655 ?
O3 Cd2 O2 92.4(7) 3_556 18_546 ?
O2 Cd2 O2 119.82(4) 19_655 18_546 ?
O3 Cd2 O2 92.4(6) 3_556 . ?
O2 Cd2 O2 119.82(4) 19_655 . ?
O2 Cd2 O2 119.82(4) 18_546 . ?
O3 Cd2 C1 117.0(4) 3_556 19_655 ?
O2 Cd2 C1 25.1(4) 19_655 19_655 ?
O2 Cd2 C1 110.5(10) 18_546 19_655 ?
O2 Cd2 C1 119.9(10) . 19_655 ?
O3 Cd2 C1 117.0(7) 3_556 18_546 ?
O2 Cd2 C1 119.9(10) 19_655 18_546 ?
O2 Cd2 C1 25.1(4) 18_546 18_546 ?
O2 Cd2 C1 110.5(10) . 18_546 ?
C1 Cd2 C1 101.0(4) 19_655 18_546 ?
C1 O2 Cd2 97.8(11) . . ?
C7 C2 C3 120.0 . . ?
C7 C2 C1 113.9(11) . . ?
C3 C2 C1 124.4(9) . . ?
C2 C7 C6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C8 117.6 . . ?
C4 C5 C8 121.9 . . ?
C3 C4 C5 120.0 . . ?
C4 C3 C2 120.0 . . ?
P1 O3 Cd2 180.0(18) . 2_455 ?
C9 C8 C13 115.9(7) . . ?
C9 C8 C5 121.8 . . ?
C13 C8 C5 122.2(7) . . ?
C10 C9 C8 121.1(6) . . ?
C11 C10 C9 122.9(11) . . ?
C10 C11 C12 119.8(12) . . ?
C10 C11 P1 125.9(11) . . ?
C12 C11 P1 114.3(8) . . ?
C13 C12 C11 116.2(9) . . ?
C12 C13 C8 123.9(13) . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        73.50
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         1.275
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.171
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1046863'
_audit_update_record             
;
2015-02-02 deposited with the CCDC.
2015-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H48 Co3 O14 P2'
_chemical_formula_weight         1447.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   Ia-3

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

_cell_length_a                   23.3991(4)
_cell_length_b                   23.3991(4)
_cell_length_c                   23.3991(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12811.4(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5912
_exptl_absorpt_coefficient_mu    7.072
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.5382
_exptl_absorpt_correction_T_max  0.6015
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5020
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.78
_diffrn_reflns_theta_max         73.62
_reflns_number_total             2093
_reflns_number_gt                929
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1733P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2093
_refine_ls_number_parameters     147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1747
_refine_ls_R_factor_gt           0.0892
_refine_ls_wR_factor_ref         0.3250
_refine_ls_wR_factor_gt          0.2700
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
Co1 Co 0.5000 0.0000 0.0000 0.0791(11) Uani 1 6 d S . .
Co2 Co 0.58820(5) -0.08820(5) 0.08820(5) 0.0842(9) Uani 1 3 d S . .
P1 P 0.32847(9) 0.32847(9) 0.32847(9) 0.0831(13) Uani 1 3 d S . .
O3 O 0.3649(3) 0.3649(3) 0.3649(3) 0.110(4) Uani 1 3 d S . .
O1 O 0.5624(3) 0.0280(3) 0.0559(3) 0.101(2) Uani 1 1 d . . .
O2 O 0.5805(3) -0.0197(3) 0.1378(3) 0.108(3) Uani 1 1 d . . .
C11 C 0.3708(4) 0.2767(4) 0.2906(4) 0.078(3) Uani 1 1 d . . .
C1 C 0.5642(5) 0.0230(5) 0.1096(5) 0.102(3) Uani 1 1 d . . .
C8 C 0.4389(4) 0.1961(4) 0.2359(4) 0.079(3) Uani 1 1 d . . .
C9 C 0.3990(4) 0.2275(4) 0.2068(4) 0.074(2) Uani 1 1 d . . .
H9 H 0.3946 0.2214 0.1669 0.089 Uiso 1 1 calc R . .
C4 C 0.4923(4) 0.1624(4) 0.1492(5) 0.087(3) Uani 1 1 d . . .
H4 H 0.4825 0.1975 0.1313 0.105 Uiso 1 1 calc R . .
C10 C 0.3660(4) 0.2665(4) 0.2326(4) 0.075(2) Uani 1 1 d . . .
H10 H 0.3389 0.2875 0.2108 0.090 Uiso 1 1 calc R . .
C5 C 0.4754(5) 0.1531(5) 0.2062(4) 0.088(3) Uani 1 1 d . . .
C3 C 0.5233(5) 0.1216(4) 0.1179(5) 0.092(3) Uani 1 1 d . . .
H3 H 0.5343 0.1286 0.0795 0.111 Uiso 1 1 calc R . .
C2 C 0.5372(5) 0.0705(5) 0.1452(5) 0.092(3) Uani 1 1 d . . .
C12 C 0.4109(5) 0.2453(6) 0.3214(4) 0.103(4) Uani 1 1 d . . .
H12 H 0.4156 0.2519 0.3612 0.124 Uiso 1 1 calc R . .
C7 C 0.5257(5) 0.0644(5) 0.2010(5) 0.099(3) Uani 1 1 d . . .
H7 H 0.5379 0.0308 0.2203 0.118 Uiso 1 1 calc R . .
C6 C 0.4967(5) 0.1055(5) 0.2307(5) 0.104(4) Uani 1 1 d . . .
H6 H 0.4912 0.1003 0.2706 0.124 Uiso 1 1 calc R . .
C13 C 0.4432(5) 0.2054(5) 0.2948(5) 0.099(3) Uani 1 1 d . . .
H13 H 0.4693 0.1833 0.3166 0.118 Uiso 1 1 calc R . .


_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
Co1 O1 2.066(7) . ?
Co1 O1 2.066(7) 40 ?
Co1 O1 2.066(7) 41_545 ?
Co1 O1 2.066(7) 25_655 ?
Co1 O1 2.066(7) 16_544 ?
Co1 O1 2.066(7) 17_554 ?
Co2 O3 1.900(11) 18_545 ?
Co2 O2 1.987(8) . ?
Co2 O2 1.987(8) 17_554 ?
Co2 O2 1.987(8) 16_544 ?
P1 O3 1.478(11) . ?
P1 C11 1.797(10) 2 ?
P1 C11 1.797(10) . ?
P1 C11 1.797(10) 3 ?
O3 Co2 1.900(11) 19 ?
O1 C1 1.264(13) . ?
O2 C1 1.257(12) . ?
C11 C10 1.383(12) . ?
C11 C12 1.395(14) . ?
C1 C2 1.527(16) . ?
C8 C9 1.370(12) . ?
C8 C13 1.401(14) . ?
C8 C5 1.490(14) . ?
C9 C10 1.341(13) . ?
C4 C3 1.404(14) . ?
C4 C5 1.408(14) . ?
C5 C6 1.348(14) . ?
C3 C2 1.395(13) . ?
C2 C7 1.341(14) . ?
C12 C13 1.351(15) . ?
C7 C6 1.368(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 91.3(3) . 40 ?
O1 Co1 O1 91.3(3) . 41_545 ?
O1 Co1 O1 88.7(3) 40 41_545 ?
O1 Co1 O1 180.0(6) . 25_655 ?
O1 Co1 O1 88.7(3) 40 25_655 ?
O1 Co1 O1 88.7(3) 41_545 25_655 ?
O1 Co1 O1 88.7(3) . 16_544 ?
O1 Co1 O1 180.0(6) 40 16_544 ?
O1 Co1 O1 91.3(3) 41_545 16_544 ?
O1 Co1 O1 91.3(3) 25_655 16_544 ?
O1 Co1 O1 88.7(3) . 17_554 ?
O1 Co1 O1 91.3(3) 40 17_554 ?
O1 Co1 O1 180.0(6) 41_545 17_554 ?
O1 Co1 O1 91.3(3) 25_655 17_554 ?
O1 Co1 O1 88.7(3) 16_544 17_554 ?
O3 Co2 O2 100.39(19) 18_545 . ?
O3 Co2 O2 100.39(19) 18_545 17_554 ?
O2 Co2 O2 116.82(12) . 17_554 ?
O3 Co2 O2 100.39(19) 18_545 16_544 ?
O2 Co2 O2 116.82(12) . 16_544 ?
O2 Co2 O2 116.82(12) 17_554 16_544 ?
O3 P1 C11 110.8(3) . 2 ?
O3 P1 C11 110.8(3) . . ?
C11 P1 C11 108.1(3) 2 . ?
O3 P1 C11 110.8(3) . 3 ?
C11 P1 C11 108.1(3) 2 3 ?
C11 P1 C11 108.1(3) . 3 ?
P1 O3 Co2 180.0(11) . 19 ?
C1 O1 Co1 128.6(8) . . ?
C1 O2 Co2 111.2(7) . . ?
C10 C11 C12 118.1(10) . . ?
C10 C11 P1 123.8(8) . . ?
C12 C11 P1 118.2(7) . . ?
O2 C1 O1 127.4(11) . . ?
O2 C1 C2 114.7(10) . . ?
O1 C1 C2 117.5(9) . . ?
C9 C8 C13 117.0(10) . . ?
C9 C8 C5 121.4(8) . . ?
C13 C8 C5 121.6(9) . . ?
C10 C9 C8 122.4(8) . . ?
C3 C4 C5 122.2(9) . . ?
C9 C10 C11 120.9(9) . . ?
C6 C5 C4 115.3(10) . . ?
C6 C5 C8 124.7(10) . . ?
C4 C5 C8 119.8(9) . . ?
C2 C3 C4 117.7(11) . . ?
C7 C2 C3 119.4(11) . . ?
C7 C2 C1 122.5(10) . . ?
C3 C2 C1 118.1(10) . . ?
C13 C12 C11 120.2(9) . . ?
C2 C7 C6 121.3(9) . . ?
C5 C6 C7 123.2(10) . . ?
C12 C13 C8 121.5(10) . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        73.62
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.089
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1046864'
_audit_update_record             
;
2015-02-02 deposited with the CCDC.
2015-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H24 In O7 P'
_chemical_formula_weight         750.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   I-43d

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y+1/4, -x+3/4, -z+1/4'
'-x, -y+1/2, z'
'-y+1/4, x+1/4, -z+3/4'
'-x+1/4, z+1/4, -y+3/4'
'x, -y, -z+1/2'
'-x+3/4, -z+1/4, y+1/4'
'-z+3/4, -y+1/4, x+1/4'
'-x+1/2, y, -z'
'z+1/4, -y+3/4, -x+1/4'
'z, x, y'
'y, z, x'
'-y, -z+1/2, x'
'z, -x, -y+1/2'
'-y+1/2, z, -x'
'-z, -x+1/2, y'
'-z+1/2, x, -y'
'y, -z, -x+1/2'
'-y+3/4, -x+1/4, z+1/4'
'y+1/4, x+1/4, z+1/4'
'x+1/4, -z+3/4, -y+1/4'
'x+1/4, z+1/4, y+1/4'
'-z+1/4, y+1/4, -x+3/4'
'z+1/4, y+1/4, x+1/4'
'x+1/2, y+1/2, z+1/2'
'y+3/4, -x+5/4, -z+3/4'
'-x+1/2, -y+1, z+1/2'
'-y+3/4, x+3/4, -z+5/4'
'-x+3/4, z+3/4, -y+5/4'
'x+1/2, -y+1/2, -z+1'
'-x+5/4, -z+3/4, y+3/4'
'-z+5/4, -y+3/4, x+3/4'
'-x+1, y+1/2, -z+1/2'
'z+3/4, -y+5/4, -x+3/4'
'z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1, x+1/2'
'z+1/2, -x+1/2, -y+1'
'-y+1, z+1/2, -x+1/2'
'-z+1/2, -x+1, y+1/2'
'-z+1, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x+1'
'-y+5/4, -x+3/4, z+3/4'
'y+3/4, x+3/4, z+3/4'
'x+3/4, -z+5/4, -y+3/4'
'x+3/4, z+3/4, y+3/4'
'-z+3/4, y+3/4, -x+5/4'
'z+3/4, y+3/4, x+3/4'

_cell_length_a                   23.5428(2)
_cell_length_b                   23.5428(2)
_cell_length_c                   23.5428(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     13048.92(19)
_cell_formula_units_Z            16
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2431
_cell_measurement_theta_min      4.5750
_cell_measurement_theta_max      70.4540

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6048
_exptl_absorpt_coefficient_mu    6.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6168
_exptl_absorpt_correction_T_max  0.7758
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4856
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         4.60
_diffrn_reflns_theta_max         73.35
_reflns_number_total             1755
_reflns_number_gt                1509
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1042P)²+20.0992P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_number_reflns         1755
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1702
_refine_ls_wR_factor_gt          0.1555
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_restrained_S_all      1.180
_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
In1 In 0.66715(2) 0.66715(2) 0.66715(2) 0.0549(3) Uani 1 3 d S . .
P1 P 0.57938(7) 0.57938(7) 0.57938(7) 0.0509(7) Uani 1 3 d S . .
O3 O 0.6709(3) 0.5932(3) 0.7244(3) 0.0740(17) Uani 1 1 d . . .
O1 O 0.61599(19) 0.61599(19) 0.61599(19) 0.061(3) Uani 1 3 d S . .
C9 C 0.6619(4) 0.5705(4) 0.5008(4) 0.072(2) Uani 1 1 d . . .
H9 H 0.6737 0.6065 0.5148 0.086 Uiso 1 1 calc R . .
C2 C 0.7527(4) 0.4207(4) 0.2882(5) 0.067(2) Uani 1 1 d . . .
C10 C 0.6191(4) 0.5439(4) 0.5254(4) 0.0588(19) Uani 1 1 d . . .
C8 C 0.6898(5) 0.5468(4) 0.4552(5) 0.078(3) Uani 1 1 d . . .
H8 H 0.7199 0.5670 0.4375 0.094 Uiso 1 1 calc R . .
C1 C 0.6956(4) 0.4097(6) 0.3009(5) 0.086(3) Uani 1 1 d . . .
H1 H 0.6739 0.3859 0.2765 0.103 Uiso 1 1 calc R . .
C6 C 0.6710(4) 0.4325(5) 0.3477(5) 0.080(3) Uani 1 1 d . . .
H6 H 0.6325 0.4238 0.3561 0.096 Uiso 1 1 calc R . .
C5 C 0.7017(4) 0.4690(4) 0.3843(4) 0.066(2) Uani 1 1 d . . .
C11 C 0.6041(5) 0.4881(4) 0.5080(5) 0.074(3) Uani 1 1 d . . .
H11 H 0.5756 0.4676 0.5280 0.089 Uiso 1 1 calc R . .
O2 O 0.7470(3) 0.6450(4) 0.7133(4) 0.098(3) Uani 1 1 d . . .
C4 C 0.7562(5) 0.4798(6) 0.3710(6) 0.117(6) Uani 1 1 d . . .
H4 H 0.7777 0.5051 0.3940 0.140 Uiso 1 1 calc R . .
C12 C 0.6308(5) 0.4637(4) 0.4623(4) 0.076(3) Uani 1 1 d . . .
H12 H 0.6198 0.4271 0.4496 0.091 Uiso 1 1 calc R . .
C13 C 0.7220(4) 0.6062(4) 0.7395(5) 0.071(2) Uani 1 1 d . . .
C7 C 0.6741(3) 0.4929(3) 0.4346(4) 0.0581(19) Uani 1 1 d . . .
C3 C 0.7822(5) 0.4538(6) 0.3226(6) 0.118(6) Uani 1 1 d . . .
H3 H 0.8213 0.4604 0.3151 0.141 Uiso 1 1 calc R . .


_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
In1 O1 2.086(8) . ?
In1 O3 2.203(6) 11 ?
In1 O3 2.203(6) . ?
In1 O3 2.203(6) 12 ?
In1 O2 2.234(7) . ?
In1 O2 2.234(7) 11 ?
In1 O2 2.234(7) 12 ?
In1 C13 2.573(10) 11 ?
In1 C13 2.573(10) 12 ?
P1 O1 1.493(8) . ?
P1 C10 1.786(9) 12 ?
P1 C10 1.786(9) 11 ?
P1 C10 1.786(9) . ?
O3 C13 1.291(11) . ?
C9 C10 1.320(12) . ?
C9 C8 1.377(14) . ?
C2 C3 1.322(15) . ?
C2 C1 1.401(12) . ?
C2 C13 1.440(15) 27_654 ?
C10 C11 1.422(12) . ?
C8 C7 1.408(12) . ?
C1 C6 1.356(14) . ?
C6 C5 1.416(13) . ?
C5 C4 1.344(13) . ?
C5 C7 1.463(12) . ?
C11 C12 1.373(14) . ?
O2 C13 1.248(12) . ?
C4 C3 1.430(16) . ?
C12 C7 1.390(13) . ?
C13 C2 1.440(15) 27_655 ?

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 In1 O3 85.41(17) . 11 ?
O1 In1 O3 85.41(17) . . ?
O3 In1 O3 119.37(5) 11 . ?
O1 In1 O3 85.41(17) . 12 ?
O3 In1 O3 119.37(5) 11 12 ?
O3 In1 O3 119.37(5) . 12 ?
O1 In1 O2 129.2(3) . . ?
O3 In1 O2 83.0(3) 11 . ?
O3 In1 O2 59.0(3) . . ?
O3 In1 O2 142.1(3) 12 . ?
O1 In1 O2 129.2(3) . 11 ?
O3 In1 O2 59.0(3) 11 11 ?
O3 In1 O2 142.1(3) . 11 ?
O3 In1 O2 83.0(3) 12 11 ?
O2 In1 O2 84.3(4) . 11 ?
O1 In1 O2 129.2(3) . 12 ?
O3 In1 O2 142.1(3) 11 12 ?
O3 In1 O2 83.0(3) . 12 ?
O3 In1 O2 59.0(3) 12 12 ?
O2 In1 O2 84.3(4) . 12 ?
O2 In1 O2 84.3(4) 11 12 ?
O1 In1 C13 110.5(2) . 11 ?
O3 In1 C13 30.1(3) 11 11 ?
O3 In1 C13 135.3(3) . 11 ?
O3 In1 C13 103.8(3) 12 11 ?
O2 In1 C13 80.3(3) . 11 ?
O2 In1 C13 29.0(3) 11 11 ?
O2 In1 C13 112.3(3) 12 11 ?
O1 In1 C13 110.5(2) . 12 ?
O3 In1 C13 135.3(3) 11 12 ?
O3 In1 C13 103.8(3) . 12 ?
O3 In1 C13 30.1(3) 12 12 ?
O2 In1 C13 112.3(3) . 12 ?
O2 In1 C13 80.3(3) 11 12 ?
O2 In1 C13 29.0(3) 12 12 ?
C13 In1 C13 108.5(2) 11 12 ?
O1 P1 C10 112.2(3) . 12 ?
O1 P1 C10 112.2(3) . 11 ?
C10 P1 C10 106.6(3) 12 11 ?
O1 P1 C10 112.2(3) . . ?
C10 P1 C10 106.6(3) 12 . ?
C10 P1 C10 106.6(3) 11 . ?
C13 O3 In1 91.0(6) . . ?
P1 O1 In1 180.0(7) . . ?
C10 C9 C8 120.8(8) . . ?
C3 C2 C1 118.8(10) . . ?
C3 C2 C13 122.1(9) . 27_654 ?
C1 C2 C13 119.1(9) . 27_654 ?
C9 C10 C11 120.2(9) . . ?
C9 C10 P1 119.4(6) . . ?
C11 C10 P1 120.4(7) . . ?
C9 C8 C7 120.6(8) . . ?
C6 C1 C2 120.7(10) . . ?
C1 C6 C5 121.1(8) . . ?
C4 C5 C6 117.4(9) . . ?
C4 C5 C7 122.7(9) . . ?
C6 C5 C7 119.9(8) . . ?
C12 C11 C10 119.8(9) . . ?
C13 O2 In1 90.8(6) . . ?
C5 C4 C3 120.9(10) . . ?
C11 C12 C7 119.9(8) . . ?
O2 C13 O3 118.6(9) . . ?
O2 C13 C2 121.3(9) . 27_655 ?
O3 C13 C2 120.0(9) . 27_655 ?
C12 C7 C8 118.4(8) . . ?
C12 C7 C5 121.1(8) . . ?
C8 C7 C5 120.5(8) . . ?
C2 C3 C4 121.0(10) . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        73.35
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.996
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.143
