# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H38 Cd N8 O6 P2'
_chemical_formula_weight         805.04

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'
Cd Cd -0.8075 1.2024 '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   C2/m

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

_cell_length_a                   17.4704(16)
_cell_length_b                   28.935(2)
_cell_length_c                   8.6998(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.244(2)
_cell_angle_gamma                90.00
_cell_volume                     4040.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       column
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1648
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6415
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_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  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16813
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4064
_reflns_number_gt                2728
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0700P)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     SHELXL
_refine_ls_extinction_coef       0.00072(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4064
_refine_ls_number_parameters     225
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1369
_refine_ls_wR_factor_gt          0.1245
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.015
_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 0.158856(17) 1.0000 0.0469(2) Uani 1 2 d S . .
P1 P 0.29433(9) 0.17161(5) 0.63933(16) 0.0605(4) Uani 1 1 d . . .
N1 N 0.4512(3) 0.10133(14) 1.1212(5) 0.0552(10) Uani 1 1 d . . .
N3 N 0.4584(2) 0.21273(13) 1.1490(5) 0.0535(10) Uani 1 1 d . . .
C1 C 0.2039(3) 0.1370(2) 0.3188(6) 0.0623(13) Uani 1 1 d . . .
C2 C 0.1720(3) 0.17491(19) 0.2180(6) 0.0622(13) Uani 1 1 d . . .
H2A H 0.2048 0.2012 0.2337 0.075 Uiso 1 1 calc R . .
C3 C 0.0933(3) 0.1747(2) 0.0954(6) 0.0653(14) Uani 1 1 d . . .
H3A H 0.0732 0.2011 0.0308 0.078 Uiso 1 1 calc R . .
C4 C 0.0428(3) 0.1355(2) 0.0658(6) 0.0619(13) Uani 1 1 d . . .
C5 C 0.0763(4) 0.0974(2) 0.1654(7) 0.0848(18) Uani 1 1 d . . .
H5A H 0.0444 0.0707 0.1490 0.102 Uiso 1 1 calc R . .
C6 C 0.1558(4) 0.0980(2) 0.2889(7) 0.0806(17) Uani 1 1 d . . .
H6A H 0.1769 0.0716 0.3524 0.097 Uiso 1 1 calc R . .
C7 C 0.2883(3) 0.1383(2) 0.4617(6) 0.0685(14) Uani 1 1 d . . .
H7A H 0.3283 0.1507 0.4205 0.082 Uiso 1 1 calc R . .
H7B H 0.3050 0.1069 0.4982 0.082 Uiso 1 1 calc R . .
C8 C 0.2100(6) 0.1168(4) 0.7567(17) 0.194(5) Uani 1 1 d D . .
H8A H 0.2289 0.0922 0.7045 0.233 Uiso 1 1 calc R . .
H8B H 0.2519 0.1200 0.8695 0.233 Uiso 1 1 calc R . .
C9 C 0.1389(11) 0.1002(7) 0.773(3) 0.311(10) Uani 1 1 d D . .
H9A H 0.1507 0.0707 0.8279 0.467 Uiso 1 1 calc R . .
H9B H 0.0949 0.0970 0.6644 0.467 Uiso 1 1 calc R . .
H9C H 0.1221 0.1216 0.8385 0.467 Uiso 1 1 calc R . .
C10 C 0.4077(3) 0.06588(18) 1.0451(6) 0.0602(13) Uani 1 1 d . . .
H10A H 0.3971 0.0580 0.9350 0.072 Uiso 1 1 calc R . .
N2 N 0.3797(3) 0.04183(15) 1.1443(6) 0.0662(12) Uani 1 1 d . . .
C11 C 0.4086(5) 0.0634(2) 1.2937(7) 0.095(2) Uani 1 1 d . . .
H11A H 0.3995 0.0550 1.3883 0.114 Uiso 1 1 calc R . .
C12 C 0.4531(5) 0.0992(2) 1.2782(7) 0.095(2) Uani 1 1 d . . .
H12A H 0.4815 0.1198 1.3636 0.113 Uiso 1 1 calc R . .
C13 C 0.3289(5) 0.0000 1.0987(12) 0.081(2) Uani 1 2 d S . .
H13A H 0.2962 0.0000 0.9790 0.097 Uiso 1 2 calc SR . .
H13B H 0.2906 0.0000 1.1545 0.097 Uiso 1 2 calc SR . .
C14 C 0.5073(3) 0.23792(16) 1.2743(6) 0.0533(12) Uani 1 1 d . . .
H14A H 0.5647 0.2399 1.3071 0.064 Uiso 1 1 calc R . .
N4 N 0.4644(3) 0.26055(13) 1.3499(5) 0.0568(10) Uani 1 1 d . . .
C15 C 0.3829(3) 0.2481(2) 1.2678(7) 0.0705(15) Uani 1 1 d . . .
H15A H 0.3380 0.2579 1.2914 0.085 Uiso 1 1 calc R . .
C16 C 0.3805(3) 0.21915(19) 1.1471(7) 0.0665(14) Uani 1 1 d . . .
H16A H 0.3324 0.2052 1.0717 0.080 Uiso 1 1 calc R . .
C17 C 0.5000 0.2888(3) 1.5000 0.070(2) Uani 1 2 d S . .
H17A H 0.4570 0.3085 1.5087 0.084 Uiso 0.50 1 calc PR . .
H17B H 0.5430 0.3085 1.4913 0.084 Uiso 0.50 1 calc PR . .
O1 O 0.3699(2) 0.16005(13) 0.7825(4) 0.0759(11) Uani 1 1 d . . .
O2 O 0.2862(3) 0.22209(14) 0.5949(5) 0.1098(16) Uani 1 1 d . . .
O3 O 0.2137(2) 0.15909(16) 0.6692(5) 0.0834(12) Uani 1 1 d 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
Cd1 N1 2.306(4) 2_657 ?
Cd1 N1 2.306(4) . ?
Cd1 O1 2.313(3) 2_657 ?
Cd1 O1 2.313(3) . ?
Cd1 N3 2.320(4) . ?
Cd1 N3 2.320(4) 2_657 ?
P1 O1 1.452(4) . ?
P1 O2 1.503(4) . ?
P1 O3 1.572(4) . ?
P1 C7 1.788(5) . ?
N1 C10 1.293(6) . ?
N1 C12 1.355(6) . ?
N3 C14 1.310(6) . ?
N3 C16 1.367(6) . ?
C1 C6 1.369(8) . ?
C1 C2 1.377(7) . ?
C1 C7 1.509(6) . ?
C2 C3 1.368(7) . ?
C3 C4 1.399(8) . ?
C4 C5 1.380(7) . ?
C4 C4 1.481(9) 2 ?
C5 C6 1.381(7) . ?
C8 C9 1.389(12) . ?
C8 O3 1.456(9) . ?
C10 N2 1.342(6) . ?
N2 C11 1.347(7) . ?
N2 C13 1.460(6) . ?
C11 C12 1.333(8) . ?
C13 N2 1.460(6) 6 ?
C14 N4 1.347(6) . ?
N4 C15 1.366(6) . ?
N4 C17 1.456(5) . ?
C15 C16 1.331(7) . ?
C17 N4 1.456(5) 2_658 ?

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
N1 Cd1 N1 87.59(19) 2_657 . ?
N1 Cd1 O1 87.93(14) 2_657 2_657 ?
N1 Cd1 O1 93.30(14) . 2_657 ?
N1 Cd1 O1 93.30(14) 2_657 . ?
N1 Cd1 O1 87.93(14) . . ?
O1 Cd1 O1 178.29(19) 2_657 . ?
N1 Cd1 N3 173.87(14) 2_657 . ?
N1 Cd1 N3 88.62(13) . . ?
O1 Cd1 N3 87.49(14) 2_657 . ?
O1 Cd1 N3 91.37(14) . . ?
N1 Cd1 N3 88.62(13) 2_657 2_657 ?
N1 Cd1 N3 173.87(14) . 2_657 ?
O1 Cd1 N3 91.37(14) 2_657 2_657 ?
O1 Cd1 N3 87.49(14) . 2_657 ?
N3 Cd1 N3 95.55(18) . 2_657 ?
O1 P1 O2 114.0(2) . . ?
O1 P1 O3 112.1(2) . . ?
O2 P1 O3 105.5(3) . . ?
O1 P1 C7 109.9(2) . . ?
O2 P1 C7 109.5(3) . . ?
O3 P1 C7 105.5(2) . . ?
C10 N1 C12 104.7(5) . . ?
C10 N1 Cd1 126.0(3) . . ?
C12 N1 Cd1 128.9(4) . . ?
C14 N3 C16 104.7(4) . . ?
C14 N3 Cd1 126.4(3) . . ?
C16 N3 Cd1 127.9(3) . . ?
C6 C1 C2 118.1(5) . . ?
C6 C1 C7 120.3(5) . . ?
C2 C1 C7 121.5(5) . . ?
C3 C2 C1 121.5(5) . . ?
C2 C3 C4 121.0(5) . . ?
C5 C4 C3 116.8(5) . . ?
C5 C4 C4 122.3(4) . 2 ?
C3 C4 C4 120.9(3) . 2 ?
C4 C5 C6 121.8(6) . . ?
C1 C6 C5 120.7(5) . . ?
C1 C7 P1 115.5(4) . . ?
C9 C8 O3 124.7(11) . . ?
N1 C10 N2 111.9(4) . . ?
C10 N2 C11 106.7(5) . . ?
C10 N2 C13 126.3(5) . . ?
C11 N2 C13 127.0(5) . . ?
C12 C11 N2 105.9(5) . . ?
C11 C12 N1 110.8(6) . . ?
N2 C13 N2 112.0(7) . 6 ?
N3 C14 N4 111.8(4) . . ?
C14 N4 C15 106.4(4) . . ?
C14 N4 C17 126.0(4) . . ?
C15 N4 C17 127.3(4) . . ?
C16 C15 N4 106.3(5) . . ?
C15 C16 N3 110.8(5) . . ?
N4 C17 N4 111.6(6) . 2_658 ?
P1 O1 Cd1 166.5(2) . . ?
C8 O3 P1 120.5(5) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.094

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.306 295 138 ' '
2 0.500 0.500 0.364 295 138 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 978185'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H49 Co N6 O14 P2'
_chemical_formula_weight         874.65

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

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                   10.2738(2)
_cell_length_b                   20.8895(5)
_cell_length_c                   19.9247(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.822(2)
_cell_angle_gamma                90.00
_cell_volume                     4236.34(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2964
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      20.25

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1832
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6875
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_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            29020
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8332
_reflns_number_gt                4923
_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)+(0.0903P)²+4.2416P] 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         8332
_refine_ls_number_parameters     505
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0677
_refine_ls_wR_factor_ref         0.1988
_refine_ls_wR_factor_gt          0.1678
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.045
_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 0.31755(6) 0.33571(3) 0.66196(3) 0.0351(2) Uani 1 1 d . . .
P1 P 0.53526(12) 0.41096(7) 0.78769(7) 0.0432(3) Uani 1 1 d D . .
P2 P -0.21648(14) 0.78936(7) 0.99502(7) 0.0481(4) Uani 1 1 d D . .
N1 N 0.5924(4) 0.18198(19) 0.6927(2) 0.0391(10) Uani 1 1 d . . .
N2 N 0.4344(4) 0.2514(2) 0.6626(2) 0.0447(10) Uani 1 1 d . . .
N3 N 0.8630(3) 0.01077(18) 0.8007(2) 0.0368(9) Uani 1 1 d . . .
N4 N 0.8049(4) -0.08345(19) 0.8358(2) 0.0406(10) Uani 1 1 d . . .
N5 N 1.0619(4) 0.21142(19) 0.7504(2) 0.0378(9) Uani 1 1 d . . .
N6 N 1.2020(4) 0.28329(19) 0.7229(2) 0.0403(10) Uani 1 1 d . . .
C1 C 0.4964(6) 0.4117(3) 0.8730(3) 0.0631(16) Uani 1 1 d . . .
H1A H 0.4709 0.3687 0.8845 0.076 Uiso 1 1 calc R . .
H1B H 0.5751 0.4227 0.9034 0.076 Uiso 1 1 calc R . .
C2 C 0.3877(6) 0.4576(3) 0.8855(3) 0.0538(14) Uani 1 1 d . . .
C3 C 0.2562(6) 0.4458(3) 0.8630(3) 0.0629(16) Uani 1 1 d . . .
H3A H 0.2317 0.4094 0.8376 0.075 Uiso 1 1 calc R . .
C4 C 0.1604(6) 0.4888(3) 0.8785(3) 0.0598(15) Uani 1 1 d . . .
H4A H 0.0727 0.4801 0.8629 0.072 Uiso 1 1 calc R . .
C5 C 0.1905(5) 0.5437(3) 0.9163(3) 0.0490(13) Uani 1 1 d . . .
C6 C 0.3231(6) 0.5558(3) 0.9360(3) 0.0606(16) Uani 1 1 d . . .
H6A H 0.3483 0.5930 0.9599 0.073 Uiso 1 1 calc R . .
C7 C 0.4188(6) 0.5133(3) 0.9206(3) 0.0630(16) Uani 1 1 d . . .
H7A H 0.5068 0.5229 0.9345 0.076 Uiso 1 1 calc R . .
C8 C 0.0881(6) 0.5869(3) 0.9370(3) 0.0531(14) Uani 1 1 d . . .
C9 C -0.0376(6) 0.5648(3) 0.9436(3) 0.0655(17) Uani 1 1 d . . .
H9A H -0.0610 0.5230 0.9310 0.079 Uiso 1 1 calc R . .
C10 C -0.1284(6) 0.6045(3) 0.9688(3) 0.0649(17) Uani 1 1 d . . .
H10A H -0.2112 0.5881 0.9729 0.078 Uiso 1 1 calc R . .
C11 C -0.1014(6) 0.6658(3) 0.9877(3) 0.0521(14) Uani 1 1 d . . .
C12 C 0.0226(6) 0.6885(3) 0.9793(4) 0.0719(18) Uani 1 1 d . . .
H12A H 0.0446 0.7307 0.9907 0.086 Uiso 1 1 calc R . .
C13 C 0.1138(6) 0.6497(3) 0.9543(3) 0.0677(17) Uani 1 1 d . . .
H13A H 0.1954 0.6667 0.9489 0.081 Uiso 1 1 calc R . .
C14 C -0.2015(6) 0.7063(3) 1.0171(3) 0.0630(17) Uani 1 1 d . . .
H14A H -0.2547 0.6884 1.0464 0.076 Uiso 1 1 calc R . .
C15 C 0.7924(6) 0.3975(4) 0.8222(5) 0.110(3) Uani 1 1 d . . .
H15A H 0.7876 0.4127 0.8678 0.132 Uiso 1 1 calc R . .
H15B H 0.8121 0.4339 0.7951 0.132 Uiso 1 1 calc R . .
C16 C 0.8980(7) 0.3508(4) 0.8240(5) 0.117(3) Uani 1 1 d . . .
H16A H 0.9794 0.3702 0.8430 0.176 Uiso 1 1 calc R . .
H16B H 0.9045 0.3365 0.7788 0.176 Uiso 1 1 calc R . .
H16C H 0.8795 0.3149 0.8513 0.176 Uiso 1 1 calc R . .
C17 C -0.0626(11) 0.8871(6) 1.0319(4) 0.163(6) Uani 1 1 d D . .
H17A H -0.0956 0.9002 0.9860 0.196 Uiso 1 1 calc R . .
H17B H -0.1018 0.9144 1.0630 0.196 Uiso 1 1 calc R . .
C18 C 0.0741(15) 0.8932(8) 1.0431(7) 0.244(9) Uani 1 1 d D . .
H18A H 0.0979 0.9370 1.0368 0.367 Uiso 1 1 calc R . .
H18B H 0.1122 0.8666 1.0117 0.367 Uiso 1 1 calc R . .
H18C H 0.1061 0.8801 1.0886 0.367 Uiso 1 1 calc R . .
C19 C 0.7184(4) 0.1573(2) 0.7195(2) 0.0368(11) Uani 1 1 d . . .
C20 C 0.7283(4) 0.0968(2) 0.7464(2) 0.0399(12) Uani 1 1 d . . .
H20A H 0.6536 0.0716 0.7461 0.048 Uiso 1 1 calc R . .
C21 C 0.8503(4) 0.0733(2) 0.7739(2) 0.0359(11) Uani 1 1 d . . .
C22 C 0.9622(5) 0.1107(2) 0.7744(2) 0.0394(11) Uani 1 1 d . . .
H22A H 1.0445 0.0949 0.7921 0.047 Uiso 1 1 calc R . .
C23 C 0.9483(4) 0.1723(2) 0.7479(2) 0.0374(11) Uani 1 1 d . . .
C24 C 0.8276(4) 0.1959(2) 0.7195(2) 0.0404(12) Uani 1 1 d . . .
H24A H 0.8201 0.2367 0.7007 0.049 Uiso 1 1 calc R . .
C25 C 0.5584(5) 0.2440(2) 0.6869(3) 0.0429(12) Uani 1 1 d . . .
H25A H 0.6161 0.2777 0.6988 0.051 Uiso 1 1 calc R . .
C26 C 0.3854(5) 0.1905(3) 0.6527(3) 0.0564(15) Uani 1 1 d . . .
H26A H 0.2989 0.1807 0.6356 0.068 Uiso 1 1 calc R . .
C27 C 0.4804(5) 0.1467(3) 0.6713(3) 0.0521(14) Uani 1 1 d . . .
H27A H 0.4723 0.1024 0.6700 0.062 Uiso 1 1 calc R . .
C28 C 0.7635(4) -0.0287(2) 0.8122(3) 0.0399(12) Uani 1 1 d . . .
H28A H 0.6752 -0.0174 0.8039 0.048 Uiso 1 1 calc R . .
C29 C 0.9399(5) -0.0811(3) 0.8405(3) 0.0492(13) Uani 1 1 d . . .
H29A H 0.9968 -0.1142 0.8558 0.059 Uiso 1 1 calc R . .
C30 C 0.9768(5) -0.0235(3) 0.8195(3) 0.0503(14) Uani 1 1 d . . .
H30A H 1.0623 -0.0095 0.8179 0.060 Uiso 1 1 calc R . .
C31 C 1.0912(5) 0.2529(2) 0.7028(2) 0.0391(11) Uani 1 1 d . . .
H31A H 1.0398 0.2593 0.6612 0.047 Uiso 1 1 calc R . .
C32 C 1.2463(5) 0.2596(3) 0.7862(3) 0.0481(13) Uani 1 1 d . . .
H32A H 1.3240 0.2719 0.8127 0.058 Uiso 1 1 calc R . .
C33 C 1.1612(5) 0.2162(3) 0.8046(3) 0.0497(14) Uani 1 1 d . . .
H33A H 1.1678 0.1939 0.8453 0.060 Uiso 1 1 calc R . .
O1 O 0.5552(4) 0.47782(18) 0.7661(2) 0.0628(11) Uani 1 1 d . . .
O2 O 0.4384(3) 0.37064(18) 0.74524(19) 0.0551(10) Uani 1 1 d . . .
O3 O 0.6664(3) 0.37114(18) 0.7942(2) 0.0594(10) Uani 1 1 d D . .
O4 O -0.1986(3) 0.80032(16) 0.92264(16) 0.0427(8) Uani 1 1 d . . .
O5 O -0.3443(4) 0.81344(19) 1.0148(2) 0.0653(11) Uani 1 1 d . . .
O6 O -0.0975(4) 0.8200(2) 1.04227(19) 0.0705(12) Uani 1 1 d D . .
O1W O 0.4329(3) 0.38807(18) 0.59344(19) 0.0571(10) Uani 1 1 d . . .
O2W O 0.7905(6) 0.3140(3) 0.6057(3) 0.119(2) Uani 1 1 d . . .
O3W O 0.7132(5) 0.5397(3) 0.6910(4) 0.132(2) Uani 1 1 d . . .
O4W O 0.6915(6) 0.4375(3) 0.5987(4) 0.140(2) Uani 1 1 d . . .
O5W O -0.4613(7) 0.8739(3) 1.1129(3) 0.139(2) Uani 1 1 d . . .
O6W O 0.5943(6) 0.2476(4) 0.5065(4) 0.149(3) Uani 1 1 d . . .
O7W O 0.6138(7) 0.4791(3) 0.4557(4) 0.143(2) Uani 1 1 d . . .
O8W O 0.6261(10) 0.2364(5) 0.8716(5) 0.206(4) 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
Co1 O2 2.065(3) . ?
Co1 O4 2.079(3) 2_546 ?
Co1 N4 2.110(4) 2_656 ?
Co1 N6 2.115(4) 1_455 ?
Co1 N2 2.130(4) . ?
Co1 O1W 2.215(3) . ?
P1 O2 1.479(4) . ?
P1 O1 1.484(4) . ?
P1 O3 1.573(3) . ?
P1 C1 1.798(6) . ?
P2 O4 1.496(3) . ?
P2 O5 1.508(4) . ?
P2 O6 1.574(4) . ?
P2 C14 1.791(6) . ?
N1 C25 1.342(6) . ?
N1 C27 1.383(6) . ?
N1 C19 1.428(6) . ?
N2 C25 1.310(6) . ?
N2 C26 1.373(7) . ?
N3 C28 1.357(6) . ?
N3 C30 1.378(6) . ?
N3 C21 1.410(6) . ?
N4 C28 1.287(6) . ?
N4 C29 1.379(6) . ?
N4 Co1 2.110(4) 2_646 ?
N5 C31 1.349(6) . ?
N5 C33 1.384(6) . ?
N5 C23 1.420(6) . ?
N6 C31 1.317(6) . ?
N6 C32 1.374(6) . ?
N6 Co1 2.115(4) 1_655 ?
C1 C2 1.518(8) . ?
C2 C7 1.374(8) . ?
C2 C3 1.386(8) . ?
C3 C4 1.397(8) . ?
C4 C5 1.384(8) . ?
C5 C6 1.389(8) . ?
C5 C8 1.487(7) . ?
C6 C7 1.390(8) . ?
C8 C13 1.372(8) . ?
C8 C9 1.394(8) . ?
C9 C10 1.392(8) . ?
C10 C11 1.355(8) . ?
C11 C12 1.390(8) . ?
C11 C14 1.510(8) . ?
C12 C13 1.383(8) . ?
C15 O3 1.447(7) . ?
C15 C16 1.456(10) . ?
C17 C18 1.397(13) . ?
C17 O6 1.469(11) . ?
C19 C20 1.371(7) . ?
C19 C24 1.382(6) . ?
C20 C21 1.388(6) . ?
C21 C22 1.389(6) . ?
C22 C23 1.392(7) . ?
C23 C24 1.381(6) . ?
C26 C27 1.352(7) . ?
C29 C30 1.345(7) . ?
C32 C33 1.344(7) . ?
O4 Co1 2.079(3) 2_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
O2 Co1 O4 179.09(14) . 2_546 ?
O2 Co1 N4 89.72(15) . 2_656 ?
O4 Co1 N4 90.87(14) 2_546 2_656 ?
O2 Co1 N6 92.56(15) . 1_455 ?
O4 Co1 N6 88.13(14) 2_546 1_455 ?
N4 Co1 N6 91.12(15) 2_656 1_455 ?
O2 Co1 N2 90.61(15) . . ?
O4 Co1 N2 88.83(15) 2_546 . ?
N4 Co1 N2 177.02(16) 2_656 . ?
N6 Co1 N2 85.90(16) 1_455 . ?
O2 Co1 O1W 90.41(15) . . ?
O4 Co1 O1W 88.89(13) 2_546 . ?
N4 Co1 O1W 89.32(15) 2_656 . ?
N6 Co1 O1W 177.00(15) 1_455 . ?
N2 Co1 O1W 93.64(15) . . ?
O2 P1 O1 118.6(2) . . ?
O2 P1 O3 104.4(2) . . ?
O1 P1 O3 111.8(2) . . ?
O2 P1 C1 109.0(3) . . ?
O1 P1 C1 108.9(3) . . ?
O3 P1 C1 102.9(2) . . ?
O4 P2 O5 115.3(2) . . ?
O4 P2 O6 109.1(2) . . ?
O5 P2 O6 109.9(3) . . ?
O4 P2 C14 111.6(2) . . ?
O5 P2 C14 107.9(3) . . ?
O6 P2 C14 102.3(3) . . ?
C25 N1 C27 107.0(4) . . ?
C25 N1 C19 126.3(4) . . ?
C27 N1 C19 126.7(4) . . ?
C25 N2 C26 105.2(4) . . ?
C25 N2 Co1 128.3(4) . . ?
C26 N2 Co1 124.7(3) . . ?
C28 N3 C30 105.6(4) . . ?
C28 N3 C21 126.4(4) . . ?
C30 N3 C21 128.0(4) . . ?
C28 N4 C29 105.8(4) . . ?
C28 N4 Co1 123.4(3) . 2_646 ?
C29 N4 Co1 128.7(3) . 2_646 ?
C31 N5 C33 106.8(4) . . ?
C31 N5 C23 127.3(4) . . ?
C33 N5 C23 125.8(4) . . ?
C31 N6 C32 105.6(4) . . ?
C31 N6 Co1 127.2(3) . 1_655 ?
C32 N6 Co1 124.9(3) . 1_655 ?
C2 C1 P1 115.0(4) . . ?
C7 C2 C3 117.6(5) . . ?
C7 C2 C1 119.6(6) . . ?
C3 C2 C1 122.8(6) . . ?
C2 C3 C4 120.0(6) . . ?
C5 C4 C3 122.7(6) . . ?
C4 C5 C6 116.3(5) . . ?
C4 C5 C8 122.7(5) . . ?
C6 C5 C8 121.0(5) . . ?
C5 C6 C7 121.2(6) . . ?
C2 C7 C6 122.1(6) . . ?
C13 C8 C9 116.3(5) . . ?
C13 C8 C5 122.0(5) . . ?
C9 C8 C5 121.6(5) . . ?
C10 C9 C8 120.7(6) . . ?
C11 C10 C9 122.8(6) . . ?
C10 C11 C12 116.5(6) . . ?
C10 C11 C14 120.9(5) . . ?
C12 C11 C14 122.6(6) . . ?
C13 C12 C11 121.4(6) . . ?
C8 C13 C12 122.3(6) . . ?
C11 C14 P2 119.2(4) . . ?
O3 C15 C16 112.3(6) . . ?
C18 C17 O6 108.9(12) . . ?
C20 C19 C24 121.4(4) . . ?
C20 C19 N1 119.6(4) . . ?
C24 C19 N1 119.0(4) . . ?
C19 C20 C21 119.7(4) . . ?
C20 C21 C22 120.4(4) . . ?
C20 C21 N3 120.6(4) . . ?
C22 C21 N3 118.9(4) . . ?
C21 C22 C23 118.3(4) . . ?
C24 C23 C22 121.7(4) . . ?
C24 C23 N5 119.8(4) . . ?
C22 C23 N5 118.5(4) . . ?
C23 C24 C19 118.4(5) . . ?
N2 C25 N1 112.0(4) . . ?
C27 C26 N2 110.5(5) . . ?
C26 C27 N1 105.3(5) . . ?
N4 C28 N3 112.5(4) . . ?
C30 C29 N4 109.5(4) . . ?
C29 C30 N3 106.6(4) . . ?
N6 C31 N5 111.3(4) . . ?
C33 C32 N6 110.2(5) . . ?
C32 C33 N5 106.0(4) . . ?
P1 O2 Co1 160.9(3) . . ?
C15 O3 P1 122.8(4) . . ?
P2 O4 Co1 134.4(2) . 2_556 ?
C17 O6 P2 119.3(5) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.077
_database_code_depnum_ccdc_archive 'CCDC 978186'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H34 Cd N6 O8 P2'
_chemical_formula_weight         817.00

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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                   21.7570(3)
_cell_length_b                   14.2474(2)
_cell_length_c                   14.6058(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.1600(10)
_cell_angle_gamma                90.00
_cell_volume                     3991.61(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       BRICK
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1664
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6816
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_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  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16614
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3918
_reflns_number_gt                3047
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0601P)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         3918
_refine_ls_number_parameters     229
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.1051
_refine_ls_wR_factor_gt          0.1003
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.080
_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 0.2500 0.2500 0.5000 0.03562(13) Uani 1 2 d S . .
P1 P 0.11888(4) 0.11673(6) 0.51444(6) 0.0425(2) Uani 1 1 d D . .
N1 N 0.38441(11) 0.00041(16) 0.60175(17) 0.0293(5) Uani 1 1 d . . .
N2 N 0.31041(13) 0.11588(17) 0.52590(19) 0.0368(6) Uani 1 1 d . . .
N3 N 0.5000 -0.2952(2) 0.7500 0.0290(7) Uani 1 2 d S . .
C1 C 0.04272(18) 0.2560(2) 0.5466(3) 0.0449(8) Uani 1 1 d . . .
C2 C -0.02009(19) 0.2856(3) 0.4660(3) 0.0503(9) Uani 1 1 d . . .
H2A H -0.0521 0.2410 0.4234 0.060 Uiso 1 1 calc R . .
C3 C -0.03643(18) 0.3793(3) 0.4474(3) 0.0494(9) Uani 1 1 d . . .
H3A H -0.0789 0.3963 0.3917 0.059 Uiso 1 1 calc R . .
C4 C 0.00853(16) 0.4498(2) 0.5090(2) 0.0407(7) Uani 1 1 d . . .
C5 C 0.07207(17) 0.4184(3) 0.5915(3) 0.0460(8) Uani 1 1 d . . .
H5A H 0.1038 0.4625 0.6355 0.055 Uiso 1 1 calc R . .
C6 C 0.08842(18) 0.3253(3) 0.6088(3) 0.0485(8) Uani 1 1 d . . .
H6A H 0.1312 0.3078 0.6635 0.058 Uiso 1 1 calc R . .
C7 C 0.06120(19) 0.1539(3) 0.5649(3) 0.0502(9) Uani 1 1 d . . .
H7A H 0.0188 0.1170 0.5324 0.060 Uiso 1 1 calc R . .
H7B H 0.0834 0.1416 0.6389 0.060 Uiso 1 1 calc R . .
C8 C 0.1701(3) -0.0275(4) 0.6451(4) 0.0900(15) Uani 1 1 d . . .
H8A H 0.1710 0.0196 0.6937 0.108 Uiso 1 1 calc R . .
H8B H 0.1467 -0.0825 0.6530 0.108 Uiso 1 1 calc R . .
C9 C 0.2412(3) -0.0526(4) 0.6718(4) 0.0879(15) Uani 1 1 d . . .
H9A H 0.2647 -0.0750 0.7421 0.132 Uiso 1 1 calc R . .
H9B H 0.2650 0.0016 0.6652 0.132 Uiso 1 1 calc R . .
H9C H 0.2408 -0.1009 0.6258 0.132 Uiso 1 1 calc R . .
C10 C 0.44339(14) -0.04997(19) 0.6772(2) 0.0276(6) Uani 1 1 d . . .
C11 C 0.44195(14) -0.14689(19) 0.6767(2) 0.0288(6) Uani 1 1 d . . .
H11A H 0.4031 -0.1796 0.6285 0.035 Uiso 1 1 calc R . .
C12 C 0.5000 -0.1938(3) 0.7500 0.0266(8) Uani 1 2 d S . .
C13 C 0.5000 -0.0001(3) 0.7500 0.0279(8) Uani 1 2 d S . .
H13A H 0.5000 0.0652 0.7500 0.034 Uiso 1 2 calc SR . .
C14 C 0.36909(16) 0.0912(2) 0.6071(2) 0.0354(7) Uani 1 1 d . . .
H14A H 0.3965 0.1313 0.6614 0.043 Uiso 1 1 calc R . .
C15 C 0.28669(16) 0.0359(2) 0.4655(2) 0.0411(7) Uani 1 1 d . . .
H15A H 0.2457 0.0320 0.4029 0.049 Uiso 1 1 calc R . .
C16 C 0.33148(15) -0.0351(2) 0.5104(2) 0.0392(7) Uani 1 1 d . . .
H16A H 0.3277 -0.0959 0.4852 0.047 Uiso 1 1 calc R . .
C17 C 0.54929(16) -0.3518(2) 0.8232(2) 0.0378(7) Uani 1 1 d . . .
H17A H 0.5891 -0.3318 0.8818 0.045 Uiso 1 1 calc R A 1
O1 O 0.18620(11) 0.16915(16) 0.56879(16) 0.0427(5) Uani 1 1 d . . .
O3 O 0.12981(13) 0.00854(16) 0.5399(2) 0.0629(7) Uani 1 1 d D . .
O2 O 0.08100(13) 0.1218(2) 0.39890(18) 0.0715(9) Uani 1 1 d . . .
O1W O 0.17379(12) 0.19419(18) 0.33245(18) 0.0557(6) Uani 1 1 d . . .
C18 C 0.53053(15) -0.4403(2) 0.7964(2) 0.0424(7) Uani 0.50 1 d P . 1
H18A H 0.5544 -0.4931 0.8337 0.051 Uiso 0.50 1 calc PR . 1
N4 N 0.53053(15) -0.4403(2) 0.7964(2) 0.0424(7) Uani 0.50 1 d P . 2


_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 N2 2.248(2) 7_556 ?
Cd1 N2 2.248(2) . ?
Cd1 O1W 2.354(2) . ?
Cd1 O1W 2.354(2) 7_556 ?
Cd1 O1 2.362(2) . ?
Cd1 O1 2.362(2) 7_556 ?
P1 O2 1.490(2) . ?
P1 O1 1.495(2) . ?
P1 O3 1.577(2) . ?
P1 C7 1.808(3) . ?
N1 C14 1.347(4) . ?
N1 C16 1.383(4) . ?
N1 C10 1.429(3) . ?
N2 C14 1.316(4) . ?
N2 C15 1.383(4) . ?
N3 C17 1.365(3) 2_656 ?
N3 C17 1.365(3) . ?
N3 C12 1.445(5) . ?
C1 C2 1.383(5) . ?
C1 C6 1.392(5) . ?
C1 C7 1.498(5) . ?
C2 C3 1.376(5) . ?
C3 C4 1.395(5) . ?
C4 C5 1.411(4) . ?
C4 C4 1.469(7) 5_566 ?
C5 C6 1.365(5) . ?
C8 C9 1.450(6) . ?
C8 O3 1.456(5) . ?
C10 C11 1.381(4) . ?
C10 C13 1.384(3) . ?
C11 C12 1.382(3) . ?
C12 C11 1.382(3) 2_656 ?
C13 C10 1.384(3) 2_656 ?
C15 C16 1.342(4) . ?
C17 C18 1.327(4) . ?
C18 C18 1.380(6) 2_656 ?

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
N2 Cd1 N2 180.0 7_556 . ?
N2 Cd1 O1W 92.48(9) 7_556 . ?
N2 Cd1 O1W 87.52(9) . . ?
N2 Cd1 O1W 87.52(9) 7_556 7_556 ?
N2 Cd1 O1W 92.48(9) . 7_556 ?
O1W Cd1 O1W 180.0 . 7_556 ?
N2 Cd1 O1 94.12(8) 7_556 . ?
N2 Cd1 O1 85.88(8) . . ?
O1W Cd1 O1 90.60(8) . . ?
O1W Cd1 O1 89.40(8) 7_556 . ?
N2 Cd1 O1 85.88(8) 7_556 7_556 ?
N2 Cd1 O1 94.12(8) . 7_556 ?
O1W Cd1 O1 89.40(8) . 7_556 ?
O1W Cd1 O1 90.60(8) 7_556 7_556 ?
O1 Cd1 O1 180.0 . 7_556 ?
O2 P1 O1 117.17(15) . . ?
O2 P1 O3 104.84(17) . . ?
O1 P1 O3 111.22(14) . . ?
O2 P1 C7 109.14(16) . . ?
O1 P1 C7 109.36(16) . . ?
O3 P1 C7 104.28(16) . . ?
C14 N1 C16 106.9(2) . . ?
C14 N1 C10 126.5(2) . . ?
C16 N1 C10 126.6(2) . . ?
C14 N2 C15 105.4(2) . . ?
C14 N2 Cd1 128.4(2) . . ?
C15 N2 Cd1 125.47(19) . . ?
C17 N3 C17 107.5(3) 2_656 . ?
C17 N3 C12 126.24(17) 2_656 . ?
C17 N3 C12 126.24(17) . . ?
C2 C1 C6 117.0(3) . . ?
C2 C1 C7 121.5(3) . . ?
C6 C1 C7 121.6(3) . . ?
C3 C2 C1 121.6(4) . . ?
C2 C3 C4 122.3(3) . . ?
C3 C4 C5 115.4(3) . . ?
C3 C4 C4 123.0(4) . 5_566 ?
C5 C4 C4 121.6(4) . 5_566 ?
C6 C5 C4 122.1(3) . . ?
C5 C6 C1 121.7(3) . . ?
C1 C7 P1 113.0(2) . . ?
C9 C8 O3 113.8(4) . . ?
C11 C10 C13 121.8(3) . . ?
C11 C10 N1 119.2(2) . . ?
C13 C10 N1 118.9(2) . . ?
C10 C11 C12 118.0(3) . . ?
C11 C12 C11 122.2(3) 2_656 . ?
C11 C12 N3 118.89(17) 2_656 . ?
C11 C12 N3 118.89(17) . . ?
C10 C13 C10 118.2(3) . 2_656 ?
N2 C14 N1 111.4(3) . . ?
C16 C15 N2 110.1(3) . . ?
C15 C16 N1 106.1(3) . . ?
C18 C17 N3 108.2(3) . . ?
P1 O1 Cd1 130.00(12) . . ?
C8 O3 P1 122.8(3) . . ?
C17 C18 C18 108.03(18) . 2_656 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.613
_refine_diff_density_min         -1.366
_refine_diff_density_rms         0.069

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.750 0.250 0.500 126 53 ' '
2 0.250 0.250 1.000 126 54 ' '
3 0.500 0.243 0.750 13 9 ' '
4 0.000 0.256 0.250 13 9 ' '
5 0.250 0.750 0.500 126 53 ' '
6 0.750 0.750 1.000 126 54 ' '
7 0.000 0.743 0.750 13 9 ' '
8 0.500 0.756 0.250 13 9 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 978187'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H34 Co N6 O8 P2'
_chemical_formula_weight         763.53

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   C2/c

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                   21.5310(4)
_cell_length_b                   14.1050(2)
_cell_length_c                   14.5410(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.4320(10)
_cell_angle_gamma                90.00
_cell_volume                     3919.48(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1580
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6749
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_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  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16275
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3847
_reflns_number_gt                2725
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0740P)²+2.9841P] 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         3847
_refine_ls_number_parameters     229
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1500
_refine_ls_wR_factor_gt          0.1408
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.089
_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
Co1 Co 0.2500 0.2500 0.5000 0.0350(2) Uani 1 2 d S . .
P1 P 0.12343(5) 0.11730(7) 0.51239(7) 0.0438(3) Uani 1 1 d D . .
N1 N 0.38373(12) 0.00851(18) 0.6025(2) 0.0294(6) Uani 1 1 d . . .
N2 N 0.30864(14) 0.12450(19) 0.5261(2) 0.0353(7) Uani 1 1 d . . .
N3 N 0.5000 -0.2896(2) 0.7500 0.0274(8) Uani 1 2 d S . .
C1 C 0.0455(2) 0.2547(3) 0.5472(3) 0.0478(9) Uani 1 1 d . . .
C2 C -0.0179(2) 0.2839(3) 0.4663(3) 0.0510(10) Uani 1 1 d . . .
H2A H -0.0493 0.2384 0.4237 0.061 Uiso 1 1 calc R . .
C3 C -0.0352(2) 0.3776(3) 0.4481(3) 0.0515(10) Uani 1 1 d . . .
H3A H -0.0780 0.3942 0.3930 0.062 Uiso 1 1 calc R . .
C4 C 0.00925(19) 0.4490(3) 0.5093(3) 0.0406(8) Uani 1 1 d . . .
C5 C 0.07302(19) 0.4186(3) 0.5919(3) 0.0459(9) Uani 1 1 d . . .
H5A H 0.1042 0.4636 0.6357 0.055 Uiso 1 1 calc R . .
C6 C 0.0902(2) 0.3250(3) 0.6091(3) 0.0474(9) Uani 1 1 d . . .
H6A H 0.1330 0.3078 0.6638 0.057 Uiso 1 1 calc R . .
C7 C 0.0664(2) 0.1519(3) 0.5663(3) 0.0521(10) Uani 1 1 d . . .
H7A H 0.0246 0.1129 0.5361 0.062 Uiso 1 1 calc R . .
H7B H 0.0899 0.1402 0.6403 0.062 Uiso 1 1 calc R . .
C8 C 0.1752(3) -0.0269(5) 0.6469(5) 0.106(2) Uani 1 1 d . . .
H8A H 0.1754 0.0220 0.6939 0.127 Uiso 1 1 calc R . .
H8B H 0.1498 -0.0809 0.6541 0.127 Uiso 1 1 calc R . .
C9 C 0.2446(3) -0.0547(5) 0.6770(5) 0.103(2) Uani 1 1 d . . .
H9A H 0.2657 -0.0765 0.7474 0.155 Uiso 1 1 calc R . .
H9B H 0.2706 -0.0016 0.6714 0.155 Uiso 1 1 calc R . .
H9C H 0.2450 -0.1049 0.6327 0.155 Uiso 1 1 calc R . .
C10 C 0.44282(16) -0.0422(2) 0.6773(2) 0.0277(7) Uani 1 1 d . . .
C11 C 0.44184(16) -0.1405(2) 0.6780(2) 0.0292(7) Uani 1 1 d . . .
H11A H 0.4029 -0.1739 0.6311 0.035 Uiso 1 1 calc R . .
C12 C 0.5000 -0.1871(3) 0.7500 0.0266(9) Uani 1 2 d S . .
C13 C 0.5000 0.0077(3) 0.7500 0.0271(9) Uani 1 2 d S . .
H13A H 0.5000 0.0736 0.7500 0.033 Uiso 1 2 calc SR . .
C14 C 0.36781(18) 0.1004(2) 0.6066(3) 0.0352(8) Uani 1 1 d . . .
H14A H 0.3952 0.1417 0.6598 0.042 Uiso 1 1 calc R . .
C15 C 0.28572(18) 0.0425(2) 0.4678(3) 0.0411(8) Uani 1 1 d . . .
H15A H 0.2445 0.0373 0.4060 0.049 Uiso 1 1 calc R . .
C16 C 0.33133(17) -0.0288(2) 0.5131(3) 0.0388(8) Uani 1 1 d . . .
H16A H 0.3280 -0.0906 0.4889 0.047 Uiso 1 1 calc R . .
C17 C 0.54938(17) -0.3474(2) 0.8232(3) 0.0374(8) Uani 1 1 d . . .
H17A H 0.5892 -0.3273 0.8816 0.045 Uiso 1 1 calc R A 1
O1 O 0.18953(12) 0.17462(17) 0.56249(18) 0.0428(6) Uani 1 1 d . . .
O3 O 0.13718(15) 0.00913(18) 0.5398(2) 0.0646(8) Uani 1 1 d D . .
O2 O 0.08429(15) 0.1197(2) 0.3969(2) 0.0649(9) Uani 1 1 d . . .
O1W O 0.18098(13) 0.19907(18) 0.34826(18) 0.0471(7) Uani 1 1 d . . .
C18 C 0.53043(16) -0.4373(2) 0.7961(2) 0.0403(8) Uani 0.50 1 d P . 1
H18A H 0.5542 -0.4907 0.8331 0.048 Uiso 0.50 1 calc PR . 1
N4 N 0.53043(16) -0.4373(2) 0.7961(2) 0.0403(8) Uani 0.50 1 d P . 2


_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 N2 2.105(3) 7_556 ?
Co1 N2 2.105(3) . ?
Co1 O1W 2.138(2) 7_556 ?
Co1 O1W 2.138(2) . ?
Co1 O1 2.177(2) . ?
Co1 O1 2.177(2) 7_556 ?
P1 O2 1.493(3) . ?
P1 O1 1.502(3) . ?
P1 O3 1.570(3) . ?
P1 C7 1.801(4) . ?
N1 C14 1.349(4) . ?
N1 C16 1.374(4) . ?
N1 C10 1.428(4) . ?
N2 C14 1.317(4) . ?
N2 C15 1.384(4) . ?
N3 C17 1.373(4) 2_656 ?
N3 C17 1.373(4) . ?
N3 C12 1.446(5) . ?
C1 C6 1.385(6) . ?
C1 C2 1.392(6) . ?
C1 C7 1.507(5) . ?
C2 C3 1.365(6) . ?
C3 C4 1.392(5) . ?
C4 C5 1.412(5) . ?
C4 C4 1.483(7) 5_566 ?
C5 C6 1.363(5) . ?
C8 C9 1.406(8) . ?
C8 O3 1.476(6) . ?
C10 C11 1.386(4) . ?
C10 C13 1.390(4) . ?
C11 C12 1.374(3) . ?
C12 C11 1.374(4) 2_656 ?
C13 C10 1.390(4) 2_656 ?
C15 C16 1.347(5) . ?
C17 C18 1.335(4) . ?
C18 C18 1.377(6) 2_656 ?

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
N2 Co1 N2 180.000(1) 7_556 . ?
N2 Co1 O1W 88.72(10) 7_556 7_556 ?
N2 Co1 O1W 91.28(10) . 7_556 ?
N2 Co1 O1W 91.28(10) 7_556 . ?
N2 Co1 O1W 88.72(10) . . ?
O1W Co1 O1W 180.0 7_556 . ?
N2 Co1 O1 93.54(10) 7_556 . ?
N2 Co1 O1 86.46(10) . . ?
O1W Co1 O1 89.91(10) 7_556 . ?
O1W Co1 O1 90.09(10) . . ?
N2 Co1 O1 86.46(10) 7_556 7_556 ?
N2 Co1 O1 93.54(10) . 7_556 ?
O1W Co1 O1 90.09(10) 7_556 7_556 ?
O1W Co1 O1 89.91(10) . 7_556 ?
O1 Co1 O1 180.00(9) . 7_556 ?
O2 P1 O1 116.84(17) . . ?
O2 P1 O3 104.48(18) . . ?
O1 P1 O3 111.98(15) . . ?
O2 P1 C7 109.80(18) . . ?
O1 P1 C7 109.08(18) . . ?
O3 P1 C7 103.84(18) . . ?
C14 N1 C16 107.2(3) . . ?
C14 N1 C10 127.1(3) . . ?
C16 N1 C10 125.7(3) . . ?
C14 N2 C15 104.8(3) . . ?
C14 N2 Co1 129.2(2) . . ?
C15 N2 Co1 125.3(2) . . ?
C17 N3 C17 107.2(4) 2_656 . ?
C17 N3 C12 126.41(18) 2_656 . ?
C17 N3 C12 126.41(18) . . ?
C6 C1 C2 117.1(4) . . ?
C6 C1 C7 120.7(4) . . ?
C2 C1 C7 122.2(4) . . ?
C3 C2 C1 121.6(4) . . ?
C2 C3 C4 122.1(4) . . ?
C3 C4 C5 115.9(3) . . ?
C3 C4 C4 122.5(4) . 5_566 ?
C5 C4 C4 121.6(4) . 5_566 ?
C6 C5 C4 121.7(4) . . ?
C5 C6 C1 121.7(4) . . ?
C1 C7 P1 112.7(3) . . ?
C9 C8 O3 114.7(6) . . ?
C11 C10 C13 120.8(3) . . ?
C11 C10 N1 119.7(3) . . ?
C13 C10 N1 119.5(3) . . ?
C12 C11 C10 118.2(3) . . ?
C11 C12 C11 122.8(4) 2_656 . ?
C11 C12 N3 118.59(19) 2_656 . ?
C11 C12 N3 118.59(19) . . ?
C10 C13 C10 119.1(4) . 2_656 ?
N2 C14 N1 111.7(3) . . ?
C16 C15 N2 110.5(3) . . ?
C15 C16 N1 105.8(3) . . ?
C18 C17 N3 108.2(3) . . ?
P1 O1 Co1 132.51(15) . . ?
C8 O3 P1 123.4(3) . . ?
C17 C18 C18 108.15(19) . 2_656 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.065

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.750 0.250 0.500 126 53 ' '
2 0.250 0.250 1.000 126 53 ' '
3 0.000 0.250 0.250 10 9 ' '
4 0.500 0.250 0.750 10 9 ' '
5 0.250 0.750 0.500 126 53 ' '
6 0.750 0.750 1.000 126 53 ' '
7 0.500 0.750 0.250 10 9 ' '
8 0.000 0.750 0.750 10 9 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 978188'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H34 Cu N6 O8 P2'
_chemical_formula_weight         768.14

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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                   21.6074(6)
_cell_length_b                   14.0197(4)
_cell_length_c                   14.4710(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.832(2)
_cell_angle_gamma                90.00
_cell_volume                     3876.58(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    744
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      17.59

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1588
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6669
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_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            14321
_diffrn_reflns_av_R_equivalents  0.1100
_diffrn_reflns_av_sigmaI/netI    0.1164
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3807
_reflns_number_gt                2005
_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)+(0.0500P)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         3807
_refine_ls_number_parameters     229
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_ref         0.1452
_refine_ls_wR_factor_gt          0.1284
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      1.017
_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
Cu1 Cu 0.2500 0.2500 0.5000 0.0356(3) Uani 1 2 d S . .
P1 P 0.12038(7) 0.11035(10) 0.51635(11) 0.0435(4) Uani 1 1 d D . .
N1 N 0.38211(17) 0.0155(2) 0.6028(3) 0.0290(9) Uani 1 1 d . . .
N2 N 0.30574(19) 0.1301(2) 0.5262(3) 0.0305(9) Uani 1 1 d . . .
N3 N 0.5000 -0.2851(3) 0.7500 0.0248(12) Uani 1 2 d S . .
C1 C 0.0408(3) 0.2519(4) 0.5437(4) 0.0463(13) Uani 1 1 d . . .
C2 C -0.0225(3) 0.2836(4) 0.4635(4) 0.0469(14) Uani 1 1 d . . .
H2A H -0.0548 0.2387 0.4206 0.056 Uiso 1 1 calc R . .
C3 C -0.0391(3) 0.3789(4) 0.4450(4) 0.0474(14) Uani 1 1 d . . .
H3A H -0.0818 0.3971 0.3901 0.057 Uiso 1 1 calc R . .
C4 C 0.0081(2) 0.4488(3) 0.5086(4) 0.0372(12) Uani 1 1 d . . .
C5 C 0.0711(3) 0.4157(4) 0.5901(4) 0.0439(14) Uani 1 1 d . . .
H5A H 0.1033 0.4598 0.6350 0.053 Uiso 1 1 calc R . .
C6 C 0.0868(3) 0.3215(4) 0.6058(4) 0.0493(15) Uani 1 1 d . . .
H6A H 0.1299 0.3031 0.6600 0.059 Uiso 1 1 calc R . .
C7 C 0.0587(3) 0.1460(4) 0.5607(4) 0.0493(14) Uani 1 1 d . . .
H7A H 0.0161 0.1092 0.5238 0.059 Uiso 1 1 calc R . .
H7B H 0.0780 0.1317 0.6346 0.059 Uiso 1 1 calc R . .
C8 C 0.1702(4) -0.0357(5) 0.6494(6) 0.092(2) Uani 1 1 d . . .
H8A H 0.1688 0.0112 0.6976 0.110 Uiso 1 1 calc R . .
H8B H 0.1475 -0.0931 0.6559 0.110 Uiso 1 1 calc R . .
C9 C 0.2433(3) -0.0575(5) 0.6786(5) 0.083(2) Uani 1 1 d . . .
H9A H 0.2666 -0.0800 0.7494 0.124 Uiso 1 1 calc R . .
H9B H 0.2662 -0.0008 0.6726 0.124 Uiso 1 1 calc R . .
H9C H 0.2451 -0.1058 0.6330 0.124 Uiso 1 1 calc R . .
C10 C 0.4427(2) -0.0344(3) 0.6785(3) 0.0262(10) Uani 1 1 d . . .
C11 C 0.4415(2) -0.1332(3) 0.6780(3) 0.0286(11) Uani 1 1 d . . .
H11A H 0.4022 -0.1663 0.6305 0.034 Uiso 1 1 calc R . .
C12 C 0.5000 -0.1812(4) 0.7500 0.0259(15) Uani 1 2 d S . .
C13 C 0.5000 0.0162(4) 0.7500 0.0299(15) Uani 1 2 d S . .
H13A H 0.5000 0.0825 0.7500 0.036 Uiso 1 2 calc SR . .
C14 C 0.3653(2) 0.1073(3) 0.6064(4) 0.0356(12) Uani 1 1 d . . .
H14A H 0.3927 0.1495 0.6594 0.043 Uiso 1 1 calc R . .
C15 C 0.2830(2) 0.0480(3) 0.4679(4) 0.0365(12) Uani 1 1 d . . .
H15A H 0.2416 0.0425 0.4057 0.044 Uiso 1 1 calc R . .
C16 C 0.3284(2) -0.0225(4) 0.5131(4) 0.0402(13) Uani 1 1 d . . .
H16A H 0.3248 -0.0848 0.4891 0.048 Uiso 1 1 calc R . .
C17 C 0.5501(2) -0.3423(3) 0.8223(4) 0.0362(12) Uani 1 1 d . . .
H17A H 0.5908 -0.3218 0.8799 0.043 Uiso 1 1 calc R A 1
O1 O 0.18619(16) 0.1653(2) 0.5727(3) 0.0452(9) Uani 1 1 d . . .
O3 O 0.13086(19) 0.0012(2) 0.5418(3) 0.0631(12) Uani 1 1 d D . .
O2 O 0.08591(18) 0.1147(3) 0.3993(3) 0.0634(11) Uani 1 1 d . . .
O1W O 0.18220(17) 0.1993(2) 0.3545(3) 0.0481(10) Uani 1 1 d . . .
C18 C 0.5309(2) -0.4323(3) 0.7965(3) 0.0362(11) Uani 0.50 1 d P . 1
H18A H 0.5547 -0.4859 0.8341 0.043 Uiso 0.50 1 calc PR . 1
N4 N 0.5309(2) -0.4323(3) 0.7965(3) 0.0362(11) Uani 0.50 1 d P . 2


_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
Cu1 N2 1.999(3) 7_556 ?
Cu1 N2 1.999(3) . ?
Cu1 O1W 2.050(3) . ?
Cu1 O1W 2.050(3) 7_556 ?
Cu1 O1 2.402(3) . ?
Cu1 O1 2.402(3) 7_556 ?
P1 O1 1.483(3) . ?
P1 O2 1.500(4) . ?
P1 O3 1.566(3) . ?
P1 C7 1.800(5) . ?
N1 C14 1.345(5) . ?
N1 C16 1.382(5) . ?
N1 C10 1.436(5) . ?
N2 C14 1.308(5) . ?
N2 C15 1.374(6) . ?
N3 C17 1.361(5) 2_656 ?
N3 C17 1.361(5) . ?
N3 C12 1.457(7) . ?
C1 C6 1.384(7) . ?
C1 C2 1.389(7) . ?
C1 C7 1.524(7) . ?
C2 C3 1.377(7) . ?
C3 C4 1.403(7) . ?
C4 C5 1.401(6) . ?
C4 C4 1.470(10) 5_566 ?
C5 C6 1.356(7) . ?
C8 C9 1.465(8) . ?
C8 O3 1.476(8) . ?
C10 C13 1.382(5) . ?
C10 C11 1.385(6) . ?
C11 C12 1.381(5) . ?
C12 C11 1.381(5) 2_656 ?
C13 C10 1.382(5) 2_656 ?
C15 C16 1.330(6) . ?
C17 C18 1.327(6) . ?
C18 C18 1.384(8) 2_656 ?

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
N2 Cu1 N2 180.000(1) 7_556 . ?
N2 Cu1 O1W 91.06(14) 7_556 . ?
N2 Cu1 O1W 88.94(14) . . ?
N2 Cu1 O1W 88.94(14) 7_556 7_556 ?
N2 Cu1 O1W 91.06(14) . 7_556 ?
O1W Cu1 O1W 180.000(1) . 7_556 ?
N2 Cu1 O1 94.62(13) 7_556 . ?
N2 Cu1 O1 85.38(13) . . ?
O1W Cu1 O1 89.84(13) . . ?
O1W Cu1 O1 90.16(13) 7_556 . ?
N2 Cu1 O1 85.38(13) 7_556 7_556 ?
N2 Cu1 O1 94.62(13) . 7_556 ?
O1W Cu1 O1 90.16(13) . 7_556 ?
O1W Cu1 O1 89.84(13) 7_556 7_556 ?
O1 Cu1 O1 180.0 . 7_556 ?
O1 P1 O2 116.3(2) . . ?
O1 P1 O3 112.5(2) . . ?
O2 P1 O3 104.3(2) . . ?
O1 P1 C7 109.8(2) . . ?
O2 P1 C7 109.4(2) . . ?
O3 P1 C7 103.7(2) . . ?
C14 N1 C16 106.4(4) . . ?
C14 N1 C10 127.1(4) . . ?
C16 N1 C10 126.5(4) . . ?
C14 N2 C15 105.2(4) . . ?
C14 N2 Cu1 129.0(3) . . ?
C15 N2 Cu1 125.2(3) . . ?
C17 N3 C17 107.9(5) 2_656 . ?
C17 N3 C12 126.1(2) 2_656 . ?
C17 N3 C12 126.1(2) . . ?
C6 C1 C2 116.5(5) . . ?
C6 C1 C7 122.0(5) . . ?
C2 C1 C7 121.5(5) . . ?
C3 C2 C1 122.5(5) . . ?
C2 C3 C4 120.4(5) . . ?
C5 C4 C3 116.3(5) . . ?
C5 C4 C4 121.8(6) . 5_566 ?
C3 C4 C4 121.8(6) . 5_566 ?
C6 C5 C4 122.2(5) . . ?
C5 C6 C1 122.0(5) . . ?
C1 C7 P1 112.8(3) . . ?
C9 C8 O3 112.9(6) . . ?
C13 C10 C11 121.6(4) . . ?
C13 C10 N1 120.0(4) . . ?
C11 C10 N1 118.3(4) . . ?
C12 C11 C10 118.4(4) . . ?
C11 C12 C11 121.6(5) 2_656 . ?
C11 C12 N3 119.2(3) 2_656 . ?
C11 C12 N3 119.2(3) . . ?
C10 C13 C10 118.3(6) . 2_656 ?
N2 C14 N1 111.8(4) . . ?
C16 C15 N2 110.5(4) . . ?
C15 C16 N1 106.2(4) . . ?
C18 C17 N3 108.1(4) . . ?
P1 O1 Cu1 128.0(2) . . ?
C8 O3 P1 122.7(4) . . ?
C17 C18 C18 107.9(3) . 2_656 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.080

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.750 0.250 0.500 117 55 ' '
2 0.250 0.250 1.000 117 55 ' '
3 0.000 0.236 0.250 11 9 ' '
4 0.500 0.264 0.750 11 9 ' '
5 0.250 0.750 0.500 117 55 ' '
6 0.750 0.750 1.000 117 55 ' '
7 0.500 0.736 0.250 11 9 ' '
8 0.000 0.764 0.750 11 9 ' '
_platon_squeeze_details          
;
;

_database_code_depnum_ccdc_archive 'CCDC 978189'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H24 O6 P2'
_chemical_formula_weight         398.31

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'

_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                   7.6515(2)
_cell_length_b                   8.0147(2)
_cell_length_c                   9.3307(2)
_cell_angle_alpha                71.162(2)
_cell_angle_beta                 67.620(2)
_cell_angle_gamma                84.036(2)
_cell_volume                     500.64(2)
_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       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             210
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4320
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.55
_diffrn_reflns_theta_max         27.44
_reflns_number_total             2254
_reflns_number_gt                1431
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0568P)²+0.0983P] 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         2254
_refine_ls_number_parameters     118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1383
_refine_ls_wR_factor_gt          0.1208
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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
P1 P 0.07640(10) 0.00688(10) 0.26205(8) 0.0553(3) Uani 1 1 d . . .
C1 C -0.1739(4) 0.2697(3) 0.2418(3) 0.0569(7) Uani 1 1 d . . .
C2 C -0.3599(4) 0.2138(4) 0.3279(4) 0.0662(8) Uani 1 1 d . . .
H2A H -0.4014 0.1139 0.3190 0.079 Uiso 1 1 calc R . .
C3 C -0.4859(4) 0.3035(4) 0.4274(4) 0.0619(7) Uani 1 1 d . . .
H3A H -0.6105 0.2623 0.4836 0.074 Uiso 1 1 calc R . .
C4 C -0.4322(3) 0.4528(3) 0.4457(3) 0.0487(6) Uani 1 1 d . . .
C5 C -0.2447(4) 0.5088(4) 0.3569(4) 0.0697(8) Uani 1 1 d . . .
H5A H -0.2027 0.6092 0.3647 0.084 Uiso 1 1 calc R . .
C6 C -0.1194(4) 0.4192(4) 0.2576(4) 0.0740(9) Uani 1 1 d . . .
H6A H 0.0049 0.4608 0.2001 0.089 Uiso 1 1 calc R . .
C7 C -0.0328(4) 0.1655(4) 0.1405(3) 0.0655(8) Uani 1 1 d . . .
H7A H 0.0628 0.2450 0.0489 0.079 Uiso 1 1 calc R . .
H7B H -0.0970 0.1062 0.0982 0.079 Uiso 1 1 calc R . .
C8 C 0.3383(6) -0.2219(6) 0.1910(5) 0.1111(14) Uani 1 1 d . . .
H8A H 0.4360 -0.1681 0.2051 0.133 Uiso 1 1 calc R . .
H8B H 0.2647 -0.3026 0.2958 0.133 Uiso 1 1 calc R . .
C9 C 0.4237(6) -0.3170(5) 0.0805(5) 0.1091(13) Uani 1 1 d . . .
H9A H 0.5041 -0.4042 0.1202 0.164 Uiso 1 1 calc R . .
H9B H 0.4977 -0.2379 -0.0234 0.164 Uiso 1 1 calc R . .
H9C H 0.3278 -0.3741 0.0689 0.164 Uiso 1 1 calc R . .
O1 O -0.0643(2) -0.1205(2) 0.4037(2) 0.0611(5) Uani 1 1 d . . .
O2 O 0.1976(2) 0.1031(3) 0.3100(2) 0.0684(6) Uani 1 1 d . . .
H2B H 0.1424 0.1013 0.4050 0.103 Uiso 1 1 calc R . .
O3 O 0.2154(3) -0.0845(3) 0.1377(2) 0.0708(6) 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
P1 O1 1.4903(19) . ?
P1 O2 1.5303(19) . ?
P1 O3 1.5687(17) . ?
P1 C7 1.780(3) . ?
C1 C6 1.378(4) . ?
C1 C2 1.379(4) . ?
C1 C7 1.517(3) . ?
C2 C3 1.383(3) . ?
C3 C4 1.385(3) . ?
C4 C5 1.391(3) . ?
C4 C4 1.486(4) 2_466 ?
C5 C6 1.379(3) . ?
C8 C9 1.401(4) . ?
C8 O3 1.460(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 P1 O2 113.65(10) . . ?
O1 P1 O3 112.12(11) . . ?
O2 P1 O3 107.11(10) . . ?
O1 P1 C7 111.89(13) . . ?
O2 P1 C7 109.01(13) . . ?
O3 P1 C7 102.36(11) . . ?
C6 C1 C2 117.3(2) . . ?
C6 C1 C7 121.3(3) . . ?
C2 C1 C7 121.3(3) . . ?
C1 C2 C3 121.3(3) . . ?
C2 C3 C4 122.0(2) . . ?
C3 C4 C5 116.2(2) . . ?
C3 C4 C4 121.7(3) . 2_466 ?
C5 C4 C4 122.1(3) . 2_466 ?
C6 C5 C4 121.7(3) . . ?
C1 C6 C5 121.6(3) . . ?
C1 C7 P1 110.05(18) . . ?
C9 C8 O3 112.7(3) . . ?
C8 O3 P1 119.18(18) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.045
_database_code_depnum_ccdc_archive 'CCDC 978190'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H32 O6 P2'
_chemical_formula_weight         454.42

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   15.8384(8)
_cell_length_b                   8.4589(5)
_cell_length_c                   17.7369(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.493(2)
_cell_angle_gamma                90.00
_cell_volume                     2361.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       PLATE
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11617
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0939
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4634
_reflns_number_gt                2339
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0525P)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         4634
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1422
_refine_ls_wR_factor_gt          0.1142
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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
P1 P 0.08360(6) 0.85283(12) 0.11605(5) 0.0473(3) Uani 1 1 d . . .
P2 P -0.59587(6) 0.40687(12) 0.18448(6) 0.0508(3) Uani 1 1 d . . .
C1 C 0.0395(2) 0.7189(4) 0.04492(18) 0.0485(9) Uani 1 1 d . . .
H1A H 0.0316 0.7739 -0.0034 0.058 Uiso 1 1 calc R . .
H1B H 0.0798 0.6339 0.0404 0.058 Uiso 1 1 calc R . .
C2 C -0.0443(2) 0.6485(4) 0.06038(17) 0.0419(8) Uani 1 1 d . . .
C3 C -0.1194(2) 0.6914(4) 0.01807(18) 0.0525(9) Uani 1 1 d . . .
H3A H -0.1182 0.7641 -0.0211 0.063 Uiso 1 1 calc R . .
C4 C -0.1966(2) 0.6277(4) 0.03300(18) 0.0501(9) Uani 1 1 d . . .
H4A H -0.2460 0.6582 0.0032 0.060 Uiso 1 1 calc R . .
C5 C -0.20179(19) 0.5202(4) 0.09097(17) 0.0405(8) Uani 1 1 d . . .
C6 C -0.1255(2) 0.4780(4) 0.13451(18) 0.0447(9) Uani 1 1 d . . .
H6A H -0.1264 0.4069 0.1744 0.054 Uiso 1 1 calc R . .
C7 C -0.0491(2) 0.5415(4) 0.11852(18) 0.0468(9) Uani 1 1 d . . .
H7A H 0.0007 0.5112 0.1479 0.056 Uiso 1 1 calc R . .
C8 C -0.28436(19) 0.4498(4) 0.10658(18) 0.0431(8) Uani 1 1 d . . .
C9 C -0.2985(2) 0.3982(4) 0.17854(19) 0.0533(10) Uani 1 1 d . . .
H9A H -0.2549 0.4058 0.2182 0.064 Uiso 1 1 calc R . .
C10 C -0.3757(2) 0.3360(4) 0.1924(2) 0.0550(10) Uani 1 1 d . . .
H10A H -0.3829 0.3017 0.2411 0.066 Uiso 1 1 calc R . .
C11 C -0.4428(2) 0.3237(4) 0.1352(2) 0.0469(9) Uani 1 1 d . . .
C12 C -0.4286(2) 0.3738(4) 0.0636(2) 0.0528(10) Uani 1 1 d . . .
H12A H -0.4724 0.3657 0.0241 0.063 Uiso 1 1 calc R . .
C13 C -0.3514(2) 0.4357(4) 0.04887(18) 0.0511(9) Uani 1 1 d . . .
H13A H -0.3441 0.4682 -0.0001 0.061 Uiso 1 1 calc R . .
C14 C -0.52855(19) 0.2601(4) 0.1498(2) 0.0558(10) Uani 1 1 d . . .
H14A H -0.5203 0.1749 0.1865 0.067 Uiso 1 1 calc R . .
H14B H -0.5567 0.2164 0.1030 0.067 Uiso 1 1 calc R . .
C15 C -0.0283(2) 1.0513(6) 0.1663(2) 0.0840(14) Uani 1 1 d . . .
H15A H -0.0123 1.1581 0.1818 0.101 Uiso 1 1 calc R . .
H15B H -0.0172 0.9830 0.2103 0.101 Uiso 1 1 calc R . .
C16 C -0.1194(2) 1.0470(5) 0.1392(2) 0.0792(13) Uani 1 1 d . . .
H16A H -0.1515 1.0813 0.1789 0.119 Uiso 1 1 calc R . .
H16B H -0.1356 0.9410 0.1246 0.119 Uiso 1 1 calc R . .
H16C H -0.1307 1.1159 0.0962 0.119 Uiso 1 1 calc R . .
C17 C 0.2408(2) 0.8363(6) 0.0852(3) 0.0818(13) Uani 1 1 d . . .
H17A H 0.2327 0.7512 0.0484 0.098 Uiso 1 1 calc R . .
H17B H 0.2547 0.7897 0.1350 0.098 Uiso 1 1 calc R . .
C18 C 0.3102(3) 0.9359(6) 0.0676(3) 0.1079(18) Uani 1 1 d . . .
H18A H 0.3609 0.8735 0.0680 0.162 Uiso 1 1 calc R . .
H18B H 0.3193 1.0183 0.1049 0.162 Uiso 1 1 calc R . .
H18C H 0.2964 0.9819 0.0183 0.162 Uiso 1 1 calc R . .
C19 C -0.7592(2) 0.3941(6) 0.1951(3) 0.0863(14) Uani 1 1 d . . .
H19A H -0.7474 0.4627 0.2388 0.104 Uiso 1 1 calc R . .
H19B H -0.7799 0.4588 0.1518 0.104 Uiso 1 1 calc R . .
C20 C -0.8225(3) 0.2796(6) 0.2093(3) 0.0966(16) Uani 1 1 d . . .
H20A H -0.8735 0.3330 0.2193 0.145 Uiso 1 1 calc R . .
H20B H -0.8018 0.2163 0.2524 0.145 Uiso 1 1 calc R . .
H20C H -0.8344 0.2129 0.1656 0.145 Uiso 1 1 calc R . .
C21 C -0.5687(3) 0.3067(6) 0.3283(3) 0.0896(14) Uani 1 1 d . . .
H21A H -0.6093 0.2260 0.3095 0.107 Uiso 1 1 calc R . .
H21B H -0.5132 0.2577 0.3381 0.107 Uiso 1 1 calc R . .
C22 C -0.5933(4) 0.3745(7) 0.3985(3) 0.122(2) Uani 1 1 d . . .
H22A H -0.5946 0.2927 0.4359 0.183 Uiso 1 1 calc R . .
H22B H -0.6486 0.4216 0.3887 0.183 Uiso 1 1 calc R . .
H22C H -0.5528 0.4538 0.4170 0.183 Uiso 1 1 calc R . .
O1 O 0.09965(15) 0.7841(3) 0.19211(12) 0.0657(7) Uani 1 1 d . . .
O2 O 0.02289(14) 1.0002(3) 0.10781(13) 0.0605(7) Uani 1 1 d . . .
O3 O 0.16340(13) 0.9262(3) 0.08391(13) 0.0560(7) Uani 1 1 d . . .
O4 O -0.59971(15) 0.5587(3) 0.14496(14) 0.0651(7) Uani 1 1 d . . .
O5 O -0.68195(13) 0.3134(3) 0.18014(15) 0.0695(8) Uani 1 1 d . . .
O6 O -0.56629(15) 0.4332(3) 0.27044(13) 0.0617(7) 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
P1 O1 1.465(2) . ?
P1 O2 1.571(3) . ?
P1 O3 1.572(2) . ?
P1 C1 1.778(3) . ?
P2 O4 1.461(3) . ?
P2 O6 1.560(2) . ?
P2 O5 1.570(2) . ?
P2 C14 1.790(4) . ?
C1 C2 1.508(4) . ?
C2 C7 1.381(4) . ?
C2 C3 1.381(4) . ?
C3 C4 1.389(4) . ?
C4 C5 1.382(4) . ?
C5 C6 1.405(4) . ?
C5 C8 1.491(4) . ?
C6 C7 1.383(4) . ?
C8 C9 1.391(4) . ?
C8 C13 1.394(4) . ?
C9 C10 1.378(4) . ?
C10 C11 1.388(4) . ?
C11 C12 1.381(4) . ?
C11 C14 1.510(4) . ?
C12 C13 1.382(4) . ?
C15 O2 1.454(4) . ?
C15 C16 1.469(5) . ?
C17 O3 1.441(4) . ?
C17 C18 1.446(5) . ?
C19 C20 1.437(5) . ?
C19 O5 1.451(4) . ?
C21 C22 1.463(6) . ?
C21 O6 1.486(5) . ?

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 P1 O2 116.19(15) . . ?
O1 P1 O3 115.34(13) . . ?
O2 P1 O3 99.30(13) . . ?
O1 P1 C1 114.45(16) . . ?
O2 P1 C1 104.61(15) . . ?
O3 P1 C1 105.16(14) . . ?
O4 P2 O6 109.56(15) . . ?
O4 P2 O5 115.48(15) . . ?
O6 P2 O5 106.45(14) . . ?
O4 P2 C14 116.03(17) . . ?
O6 P2 C14 108.08(16) . . ?
O5 P2 C14 100.47(15) . . ?
C2 C1 P1 113.9(2) . . ?
C7 C2 C3 117.5(3) . . ?
C7 C2 C1 121.2(3) . . ?
C3 C2 C1 121.3(3) . . ?
C2 C3 C4 121.2(3) . . ?
C5 C4 C3 121.7(3) . . ?
C4 C5 C6 117.1(3) . . ?
C4 C5 C8 121.9(3) . . ?
C6 C5 C8 121.0(3) . . ?
C7 C6 C5 120.5(3) . . ?
C2 C7 C6 122.1(3) . . ?
C9 C8 C13 117.3(3) . . ?
C9 C8 C5 122.1(3) . . ?
C13 C8 C5 120.6(3) . . ?
C10 C9 C8 121.5(3) . . ?
C9 C10 C11 121.3(3) . . ?
C12 C11 C10 117.3(3) . . ?
C12 C11 C14 120.6(3) . . ?
C10 C11 C14 122.1(3) . . ?
C11 C12 C13 121.9(3) . . ?
C12 C13 C8 120.7(3) . . ?
C11 C14 P2 113.2(2) . . ?
O2 C15 C16 111.4(3) . . ?
O3 C17 C18 110.8(4) . . ?
C20 C19 O5 109.5(4) . . ?
C22 C21 O6 109.6(4) . . ?
C15 O2 P1 123.7(3) . . ?
C17 O3 P1 120.2(2) . . ?
C19 O5 P2 120.0(2) . . ?
C21 O6 P2 122.9(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.050
_database_code_depnum_ccdc_archive 'CCDC 978191'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H34 Cd N4 O8 P2'
_chemical_formula_weight         692.90

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'
Cd Cd -0.8075 1.2024 '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                   8.9485(4)
_cell_length_b                   13.0362(6)
_cell_length_c                   13.0950(6)
_cell_angle_alpha                82.8370(10)
_cell_angle_beta                 71.0060(10)
_cell_angle_gamma                87.4860(10)
_cell_volume                     1433.14(11)
_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       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             708
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6286
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_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  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11557
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5563
_reflns_number_gt                4817
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0391P)²+0.7381P] 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         5563
_refine_ls_number_parameters     376
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0747
_refine_ls_wR_factor_gt          0.0709
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.109
_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
Cd1 Cd 0.0000 1.0000 0.5000 0.02791(8) Uani 1 2 d S . .
Cd2 Cd 1.0000 0.5000 0.5000 0.03374(9) Uani 1 2 d S . .
P1 P -0.06798(8) 1.09265(5) 0.73854(5) 0.03072(15) Uani 1 1 d D . .
P2 P 1.02428(9) 0.58428(6) 0.73411(6) 0.03942(18) Uani 1 1 d D . .
N1 N 0.2496(3) 0.92717(18) 0.47301(18) 0.0350(5) Uani 1 1 d . . .
N2 N 0.7758(3) 0.59357(18) 0.5184(2) 0.0396(5) Uani 1 1 d . . .
C1 C 0.0276(4) 1.1069(2) 0.8383(2) 0.0411(7) Uani 1 1 d . . .
H1A H 0.0843 1.1720 0.8178 0.049 Uiso 1 1 calc R . .
H1B H -0.0538 1.1115 0.9078 0.049 Uiso 1 1 calc R . .
C2 C 0.1423(3) 1.0218(2) 0.8538(2) 0.0350(6) Uani 1 1 d . . .
C3 C 0.1155(3) 0.9181(2) 0.8530(2) 0.0418(7) Uani 1 1 d . . .
H3A H 0.0225 0.8983 0.8438 0.050 Uiso 1 1 calc R . .
C4 C 0.2264(4) 0.8425(2) 0.8658(2) 0.0431(7) Uani 1 1 d . . .
H4A H 0.2051 0.7733 0.8658 0.052 Uiso 1 1 calc R . .
C5 C 0.3677(3) 0.8688(2) 0.8786(2) 0.0339(6) Uani 1 1 d . . .
C6 C 0.3914(4) 0.9731(2) 0.8818(2) 0.0419(7) Uani 1 1 d . . .
H6A H 0.4831 0.9933 0.8926 0.050 Uiso 1 1 calc R . .
C7 C 0.2808(4) 1.0475(2) 0.8694(2) 0.0431(7) Uani 1 1 d . . .
H7A H 0.3004 1.1165 0.8717 0.052 Uiso 1 1 calc R . .
C8 C 0.4929(3) 0.7913(2) 0.8845(2) 0.0352(6) Uani 1 1 d . . .
C9 C 0.5012(4) 0.6953(2) 0.8471(3) 0.0474(7) Uani 1 1 d . . .
H9A H 0.4207 0.6759 0.8231 0.057 Uiso 1 1 calc R . .
C10 C 0.6257(4) 0.6279(2) 0.8446(3) 0.0516(8) Uani 1 1 d . . .
H10A H 0.6279 0.5644 0.8186 0.062 Uiso 1 1 calc R . .
C11 C 0.7471(3) 0.6539(2) 0.8803(2) 0.0400(6) Uani 1 1 d . . .
C12 C 0.7376(3) 0.7478(2) 0.9211(2) 0.0400(6) Uani 1 1 d . . .
H12A H 0.8160 0.7658 0.9479 0.048 Uiso 1 1 calc R . .
C13 C 0.6140(3) 0.8151(2) 0.9227(2) 0.0393(6) Uani 1 1 d . . .
H13A H 0.6112 0.8779 0.9500 0.047 Uiso 1 1 calc R . .
C14 C 0.8901(4) 0.5851(2) 0.8720(2) 0.0458(7) Uani 1 1 d . . .
H14A H 0.8546 0.5150 0.9012 0.055 Uiso 1 1 calc R . .
H14B H 0.9471 0.6081 0.9165 0.055 Uiso 1 1 calc R . .
C15 C -0.2993(4) 1.2254(3) 0.8164(3) 0.0554(9) Uani 1 1 d . . .
H15A H -0.3894 1.2206 0.7915 0.066 Uiso 1 1 calc R . .
H15B H -0.3133 1.1750 0.8799 0.066 Uiso 1 1 calc R . .
C16 C -0.2941(7) 1.3260(3) 0.8459(4) 0.110(2) Uani 1 1 d . . .
H16A H -0.3906 1.3394 0.9020 0.165 Uiso 1 1 calc R . .
H16B H -0.2817 1.3762 0.7835 0.165 Uiso 1 1 calc R . .
H16C H -0.2065 1.3305 0.8722 0.165 Uiso 1 1 calc R . .
C17 C 1.1793(6) 0.4207(4) 0.7837(5) 0.1077(19) Uani 1 1 d D . .
H17A H 1.1097 0.4049 0.8578 0.129 Uiso 1 1 calc R . .
H17B H 1.1383 0.3864 0.7369 0.129 Uiso 1 1 calc R . .
C18 C 1.3347(7) 0.3812(6) 0.7760(8) 0.201(5) Uani 1 1 d D . .
H18A H 1.3299 0.3075 0.7944 0.302 Uiso 1 1 calc R . .
H18B H 1.3733 0.4119 0.8255 0.302 Uiso 1 1 calc R . .
H18C H 1.4046 0.3977 0.7031 0.302 Uiso 1 1 calc R . .
C19 C 0.3009(3) 0.8867(2) 0.5531(2) 0.0374(6) Uani 1 1 d . . .
H19A H 0.2374 0.8738 0.6253 0.045 Uiso 1 1 calc R . .
N3 N 0.4567(3) 0.86654(17) 0.51668(19) 0.0355(5) Uani 1 1 d . . .
C20 C 0.5080(3) 0.8954(2) 0.4068(2) 0.0435(7) Uani 1 1 d . . .
H20A H 0.6105 0.8908 0.3594 0.052 Uiso 1 1 calc R . .
C21 C 0.3801(3) 0.9320(2) 0.3812(2) 0.0414(7) Uani 1 1 d . . .
H21A H 0.3801 0.9568 0.3115 0.050 Uiso 1 1 calc R . .
C22 C 0.5532(4) 0.8252(2) 0.5823(3) 0.0445(7) Uani 1 1 d . . .
H22A H 0.6434 0.8701 0.5673 0.053 Uiso 1 1 calc R . .
H22B H 0.4919 0.8244 0.6586 0.053 Uiso 1 1 calc R . .
N4 N 0.6085(3) 0.72168(17) 0.56075(19) 0.0370(5) Uani 1 1 d . . .
C23 C 0.7614(3) 0.6937(2) 0.5213(2) 0.0402(6) Uani 1 1 d . . .
H23A H 0.8459 0.7395 0.4991 0.048 Uiso 1 1 calc R . .
C24 C 0.6248(4) 0.5558(2) 0.5579(3) 0.0479(8) Uani 1 1 d . . .
H24A H 0.5981 0.4865 0.5652 0.057 Uiso 1 1 calc R . .
C25 C 0.5211(4) 0.6334(2) 0.5847(3) 0.0485(8) Uani 1 1 d . . .
H25A H 0.4117 0.6282 0.6138 0.058 Uiso 1 1 calc R . .
O1 O 0.0520(2) 1.08871(14) 0.62790(14) 0.0362(4) Uani 1 1 d . . .
O2 O -0.1860(2) 1.00748(14) 0.78135(15) 0.0389(4) Uani 1 1 d . . .
O3 O -0.1555(2) 1.20132(14) 0.73092(15) 0.0382(4) Uani 1 1 d D . .
O4 O 1.0692(3) 0.69179(16) 0.68104(18) 0.0516(5) Uani 1 1 d . . .
O5 O 0.9572(3) 0.51566(16) 0.67731(16) 0.0483(5) Uani 1 1 d . . .
O6 O 1.1791(3) 0.53313(19) 0.7525(2) 0.0596(6) Uani 1 1 d D . .
O1W O 0.1121(3) 1.13501(15) 0.36031(16) 0.0397(4) Uani 1 1 d D . .
H1WA H 0.062(4) 1.188(2) 0.347(3) 0.060 Uiso 1 1 d D . .
H1WB H 0.153(4) 1.109(2) 0.304(2) 0.060 Uiso 1 1 d D . .
O2W O 1.1515(3) 0.65715(16) 0.46108(18) 0.0471(5) Uani 1 1 d D . .
H2WA H 1.131(5) 0.682(3) 0.5217(19) 0.071 Uiso 1 1 d D . .
H2WB H 1.142(5) 0.705(2) 0.413(2) 0.071 Uiso 1 1 d 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
Cd1 O1 2.3232(18) . ?
Cd1 O1 2.3232(18) 2_576 ?
Cd1 N1 2.324(2) 2_576 ?
Cd1 N1 2.324(2) . ?
Cd1 O1W 2.3680(19) . ?
Cd1 O1W 2.3680(19) 2_576 ?
Cd2 O5 2.261(2) . ?
Cd2 O5 2.261(2) 2_766 ?
Cd2 N2 2.262(2) . ?
Cd2 N2 2.262(2) 2_766 ?
Cd2 O2W 2.414(2) . ?
Cd2 O2W 2.414(2) 2_766 ?
P1 O2 1.492(2) . ?
P1 O1 1.5020(19) . ?
P1 O3 1.5964(18) . ?
P1 C1 1.810(3) . ?
P2 O5 1.489(2) . ?
P2 O4 1.494(2) . ?
P2 O6 1.587(2) . ?
P2 C14 1.815(3) . ?
N1 C19 1.319(3) . ?
N1 C21 1.374(4) . ?
N2 C23 1.310(4) . ?
N2 C24 1.369(4) . ?
C1 C2 1.517(4) . ?
C2 C7 1.382(4) . ?
C2 C3 1.386(4) . ?
C3 C4 1.402(4) . ?
C4 C5 1.390(4) . ?
C5 C6 1.393(4) . ?
C5 C8 1.490(4) . ?
C6 C7 1.389(4) . ?
C8 C9 1.390(4) . ?
C8 C13 1.393(4) . ?
C9 C10 1.383(4) . ?
C10 C11 1.384(4) . ?
C11 C12 1.384(4) . ?
C11 C14 1.512(4) . ?
C12 C13 1.378(4) . ?
C15 C16 1.420(5) . ?
C15 O3 1.457(3) . ?
C17 C18 1.438(4) . ?
C17 O6 1.471(5) . ?
C19 N3 1.344(3) . ?
N3 C20 1.369(4) . ?
N3 C22 1.449(3) . ?
C20 C21 1.346(4) . ?
C22 N4 1.446(3) . ?
N4 C23 1.348(3) . ?
N4 C25 1.365(4) . ?
C24 C25 1.343(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 Cd1 O1 180.000(1) . 2_576 ?
O1 Cd1 N1 93.82(7) . 2_576 ?
O1 Cd1 N1 86.18(7) 2_576 2_576 ?
O1 Cd1 N1 86.18(7) . . ?
O1 Cd1 N1 93.82(7) 2_576 . ?
N1 Cd1 N1 180.000(1) 2_576 . ?
O1 Cd1 O1W 91.05(7) . . ?
O1 Cd1 O1W 88.95(7) 2_576 . ?
N1 Cd1 O1W 90.42(8) 2_576 . ?
N1 Cd1 O1W 89.58(8) . . ?
O1 Cd1 O1W 88.95(7) . 2_576 ?
O1 Cd1 O1W 91.05(7) 2_576 2_576 ?
N1 Cd1 O1W 89.58(8) 2_576 2_576 ?
N1 Cd1 O1W 90.42(8) . 2_576 ?
O1W Cd1 O1W 180.0 . 2_576 ?
O5 Cd2 O5 180.000(1) . 2_766 ?
O5 Cd2 N2 86.07(9) . . ?
O5 Cd2 N2 93.93(9) 2_766 . ?
O5 Cd2 N2 93.93(9) . 2_766 ?
O5 Cd2 N2 86.07(9) 2_766 2_766 ?
N2 Cd2 N2 180.000(1) . 2_766 ?
O5 Cd2 O2W 86.20(8) . . ?
O5 Cd2 O2W 93.80(8) 2_766 . ?
N2 Cd2 O2W 90.30(8) . . ?
N2 Cd2 O2W 89.70(8) 2_766 . ?
O5 Cd2 O2W 93.80(8) . 2_766 ?
O5 Cd2 O2W 86.20(8) 2_766 2_766 ?
N2 Cd2 O2W 89.70(8) . 2_766 ?
N2 Cd2 O2W 90.30(8) 2_766 2_766 ?
O2W Cd2 O2W 180.000(1) . 2_766 ?
O2 P1 O1 117.90(11) . . ?
O2 P1 O3 110.28(11) . . ?
O1 P1 O3 105.03(10) . . ?
O2 P1 C1 109.21(13) . . ?
O1 P1 C1 110.80(13) . . ?
O3 P1 C1 102.45(12) . . ?
O5 P2 O4 118.00(13) . . ?
O5 P2 O6 109.77(13) . . ?
O4 P2 O6 106.00(14) . . ?
O5 P2 C14 108.31(15) . . ?
O4 P2 C14 111.02(14) . . ?
O6 P2 C14 102.63(14) . . ?
C19 N1 C21 105.3(2) . . ?
C19 N1 Cd1 123.49(18) . . ?
C21 N1 Cd1 130.24(18) . . ?
C23 N2 C24 105.5(2) . . ?
C23 N2 Cd2 126.12(19) . . ?
C24 N2 Cd2 126.13(19) . . ?
C2 C1 P1 116.38(19) . . ?
C7 C2 C3 117.5(3) . . ?
C7 C2 C1 119.3(3) . . ?
C3 C2 C1 123.2(3) . . ?
C2 C3 C4 121.0(3) . . ?
C5 C4 C3 121.4(3) . . ?
C4 C5 C6 117.0(3) . . ?
C4 C5 C8 122.7(3) . . ?
C6 C5 C8 120.2(3) . . ?
C7 C6 C5 121.3(3) . . ?
C2 C7 C6 121.8(3) . . ?
C9 C8 C13 116.7(3) . . ?
C9 C8 C5 122.6(3) . . ?
C13 C8 C5 120.6(3) . . ?
C10 C9 C8 121.9(3) . . ?
C9 C10 C11 120.7(3) . . ?
C12 C11 C10 118.1(3) . . ?
C12 C11 C14 119.9(3) . . ?
C10 C11 C14 122.0(3) . . ?
C13 C12 C11 121.0(3) . . ?
C12 C13 C8 121.7(3) . . ?
C11 C14 P2 113.7(2) . . ?
C16 C15 O3 111.7(3) . . ?
C18 C17 O6 112.3(5) . . ?
N1 C19 N3 111.2(2) . . ?
C19 N3 C20 107.2(2) . . ?
C19 N3 C22 126.3(2) . . ?
C20 N3 C22 126.4(2) . . ?
C21 C20 N3 106.1(2) . . ?
C20 C21 N1 110.1(3) . . ?
N4 C22 N3 111.9(2) . . ?
C23 N4 C25 107.0(2) . . ?
C23 N4 C22 125.0(3) . . ?
C25 N4 C22 127.7(3) . . ?
N2 C23 N4 111.2(3) . . ?
C25 C24 N2 110.1(3) . . ?
C24 C25 N4 106.2(3) . . ?
P1 O1 Cd1 120.79(11) . . ?
C15 O3 P1 121.08(18) . . ?
P2 O5 Cd2 133.29(13) . . ?
C17 O6 P2 118.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.060
_database_code_depnum_ccdc_archive 'CCDC 978192'
