# 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_szg200

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H22 Cd3 O20 P4'
_chemical_formula_weight         1139.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   5.6590(13)
_cell_length_b                   7.9562(18)
_cell_length_c                   19.147(4)
_cell_angle_alpha                96.620(3)
_cell_angle_beta                 95.808(4)
_cell_angle_gamma                98.313(3)
_cell_volume                     841.2(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3864
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      28.43

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             554
_exptl_absorpt_coefficient_mu    2.159
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9224
_exptl_absorpt_correction_T_max  0.9480
_exptl_absorpt_process_details   sadabs

_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  'Smart Apex II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            4030
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.08
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2918
_reflns_number_gt                2721
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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)+(0.1269P)²+0.2238P] 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         2918
_refine_ls_number_parameters     250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1553
_refine_ls_wR_factor_gt          0.1493
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.005

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 0.0000 0.5000 0.0176(2) Uani 1 2 d S . .
Cd2 Cd 0.08915(6) 0.29760(4) 0.483074(16) 0.0183(2) Uani 1 1 d . . .
P1 P 0.5697(2) 0.37816(16) 0.40548(6) 0.0162(3) Uani 1 1 d . . .
P2 P 0.0793(2) 0.08610(15) 0.60402(6) 0.0163(3) Uani 1 1 d . . .
O1 O 0.8237(6) 0.4591(4) 0.43754(17) 0.0198(7) Uani 1 1 d . . .
O2 O 0.4468(6) 0.2410(4) 0.44396(17) 0.0207(7) Uani 1 1 d . . .
O3 O 0.4042(6) 0.5222(5) 0.40868(19) 0.0261(8) Uani 1 1 d . . .
H3A H 0.4882 0.6167 0.4127 0.039 Uiso 1 1 calc R . .
O4 O 0.3298(11) -0.0013(9) 0.0680(3) 0.077(2) Uani 1 1 d . . .
O5 O 0.6881(11) 0.1491(9) 0.0626(3) 0.077(2) Uani 1 1 d . . .
H5A H 0.6625 0.0998 0.0201 0.116 Uiso 1 1 d R . .
O6 O 0.3156(6) 0.1697(4) 0.57831(18) 0.0194(7) Uani 1 1 d . . .
O7 O 0.0745(6) -0.1033(4) 0.60536(18) 0.0224(7) Uani 1 1 d . . .
O8 O -0.1306(6) 0.1328(4) 0.55593(17) 0.0207(7) Uani 1 1 d . . .
O9 O 0.1855(11) 0.3741(9) 0.9540(2) 0.0708(18) Uani 1 1 d . . .
H9B H 0.1606 0.4229 0.9939 0.106 Uiso 1 1 d R . .
O10 O -0.1490(10) 0.4721(9) 0.9183(3) 0.0670(16) Uani 1 1 d . . .
C1 C 0.5612(9) 0.3003(6) 0.3132(2) 0.0205(10) Uani 1 1 d . . .
C2 C 0.3451(9) 0.2014(7) 0.2789(3) 0.0292(12) Uani 1 1 d . . .
H2A H 0.2149 0.1769 0.3040 0.035 Uiso 1 1 calc R . .
C3 C 0.3279(11) 0.1407(8) 0.2072(3) 0.0355(14) Uani 1 1 d . . .
H3B H 0.1858 0.0758 0.1840 0.043 Uiso 1 1 calc R . .
C4 C 0.5249(11) 0.1778(8) 0.1705(3) 0.0327(13) Uani 1 1 d . . .
C5 C 0.5126(13) 0.1033(10) 0.0947(3) 0.0456(16) Uani 1 1 d . . .
C6 C 0.7380(10) 0.2778(8) 0.2052(3) 0.0346(13) Uani 1 1 d . . .
H6A H 0.8686 0.3035 0.1803 0.042 Uiso 1 1 calc R . .
C7 C 0.7532(9) 0.3377(7) 0.2760(3) 0.0271(11) Uani 1 1 d . . .
H7B H 0.8945 0.4042 0.2989 0.032 Uiso 1 1 calc R . .
C8 C 0.0654(8) 0.1793(6) 0.6937(2) 0.0190(10) Uani 1 1 d . . .
C9 C 0.2425(10) 0.1669(8) 0.7484(3) 0.0309(12) Uani 1 1 d . . .
H9A H 0.3715 0.1118 0.7382 0.037 Uiso 1 1 calc R . .
C10 C 0.2296(11) 0.2347(8) 0.8173(3) 0.0371(14) Uani 1 1 d . . .
H10A H 0.3492 0.2259 0.8531 0.045 Uiso 1 1 calc R . .
C11 C 0.0371(10) 0.3161(7) 0.8326(3) 0.0320(12) Uani 1 1 d . . .
C12 C -0.1399(10) 0.3295(8) 0.7797(3) 0.0319(12) Uani 1 1 d . . .
H12A H -0.2678 0.3854 0.7904 0.038 Uiso 1 1 calc R . .
C13 C -0.1285(10) 0.2608(7) 0.7111(3) 0.0274(11) Uani 1 1 d . . .
H13A H -0.2509 0.2683 0.6759 0.033 Uiso 1 1 calc R . .
C14 C 0.0221(12) 0.3942(9) 0.9067(3) 0.0417(15) 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
Cd1 O8 2.298(3) 2_556 ?
Cd1 O8 2.298(3) 1_655 ?
Cd1 O6 2.328(3) 2_656 ?
Cd1 O6 2.328(3) . ?
Cd1 O2 2.344(3) . ?
Cd1 O2 2.344(3) 2_656 ?
Cd2 O7 2.186(3) 2_556 ?
Cd2 O1 2.279(3) 2_666 ?
Cd2 O1 2.284(3) 1_455 ?
Cd2 O2 2.313(3) . ?
Cd2 O8 2.348(3) . ?
Cd2 O6 2.517(3) . ?
P1 O2 1.512(3) . ?
P1 O1 1.523(3) . ?
P1 O3 1.581(4) . ?
P1 C1 1.796(5) . ?
P2 O7 1.507(4) . ?
P2 O8 1.543(3) . ?
P2 O6 1.557(3) . ?
P2 C8 1.803(5) . ?
O1 Cd2 2.279(3) 2_666 ?
O1 Cd2 2.284(3) 1_655 ?
O3 H3A 0.8200 . ?
O4 C5 1.253(9) . ?
O5 C5 1.252(9) . ?
O5 H5A 0.8501 . ?
O7 Cd2 2.186(3) 2_556 ?
O8 Cd1 2.298(3) 1_455 ?
O9 C14 1.268(8) . ?
O9 H9B 0.8500 . ?
O10 C14 1.247(9) . ?
C1 C7 1.374(7) . ?
C1 C2 1.410(7) . ?
C2 C3 1.391(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.391(8) . ?
C3 H3B 0.9300 . ?
C4 C6 1.402(9) . ?
C4 C5 1.494(8) . ?
C6 C7 1.374(8) . ?
C6 H6A 0.9300 . ?
C7 H7B 0.9300 . ?
C8 C9 1.397(7) . ?
C8 C13 1.402(7) . ?
C9 C10 1.380(8) . ?
C9 H9A 0.9300 . ?
C10 C11 1.385(9) . ?
C10 H10A 0.9300 . ?
C11 C12 1.375(8) . ?
C11 C14 1.498(7) . ?
C12 C13 1.375(7) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Cd1 O8 180.00(16) 2_556 1_655 ?
O8 Cd1 O6 89.48(11) 2_556 2_656 ?
O8 Cd1 O6 90.52(11) 1_655 2_656 ?
O8 Cd1 O6 90.52(11) 2_556 . ?
O8 Cd1 O6 89.48(11) 1_655 . ?
O6 Cd1 O6 180.00(13) 2_656 . ?
O8 Cd1 O2 88.59(11) 2_556 . ?
O8 Cd1 O2 91.41(12) 1_655 . ?
O6 Cd1 O2 104.98(12) 2_656 . ?
O6 Cd1 O2 75.02(12) . . ?
O8 Cd1 O2 91.41(12) 2_556 2_656 ?
O8 Cd1 O2 88.59(11) 1_655 2_656 ?
O6 Cd1 O2 75.02(12) 2_656 2_656 ?
O6 Cd1 O2 104.98(12) . 2_656 ?
O2 Cd1 O2 180.000(1) . 2_656 ?
O7 Cd2 O1 163.51(13) 2_556 2_666 ?
O7 Cd2 O1 84.55(12) 2_556 1_455 ?
O1 Cd2 O1 78.99(12) 2_666 1_455 ?
O7 Cd2 O2 83.90(12) 2_556 . ?
O1 Cd2 O2 107.37(12) 2_666 . ?
O1 Cd2 O2 128.77(12) 1_455 . ?
O7 Cd2 O8 86.95(12) 2_556 . ?
O1 Cd2 O8 95.89(12) 2_666 . ?
O1 Cd2 O8 104.27(12) 1_455 . ?
O2 Cd2 O8 124.66(12) . . ?
O7 Cd2 O6 111.70(12) 2_556 . ?
O1 Cd2 O6 83.68(11) 2_666 . ?
O1 Cd2 O6 156.26(11) 1_455 . ?
O2 Cd2 O6 72.02(11) . . ?
O8 Cd2 O6 61.36(11) . . ?
O2 P1 O1 115.73(19) . . ?
O2 P1 O3 104.6(2) . . ?
O1 P1 O3 108.3(2) . . ?
O2 P1 C1 110.5(2) . . ?
O1 P1 C1 111.1(2) . . ?
O3 P1 C1 105.9(2) . . ?
O7 P2 O8 114.6(2) . . ?
O7 P2 O6 111.2(2) . . ?
O8 P2 O6 106.64(19) . . ?
O7 P2 C8 106.8(2) . . ?
O8 P2 C8 108.3(2) . . ?
O6 P2 C8 109.1(2) . . ?
P1 O1 Cd2 123.94(19) . 2_666 ?
P1 O1 Cd2 121.16(19) . 1_655 ?
Cd2 O1 Cd2 101.01(12) 2_666 1_655 ?
P1 O2 Cd2 114.55(18) . . ?
P1 O2 Cd1 144.3(2) . . ?
Cd2 O2 Cd1 100.02(12) . . ?
P1 O3 H3A 109.5 . . ?
C5 O5 H5A 109.5 . . ?
P2 O6 Cd1 117.78(18) . . ?
P2 O6 Cd2 92.46(15) . . ?
Cd1 O6 Cd2 94.80(12) . . ?
P2 O7 Cd2 123.4(2) . 2_556 ?
P2 O8 Cd1 137.6(2) . 1_455 ?
P2 O8 Cd2 99.53(16) . . ?
Cd1 O8 Cd2 112.60(13) 1_455 . ?
C14 O9 H9B 109.4 . . ?
C7 C1 C2 120.2(5) . . ?
C7 C1 P1 122.4(4) . . ?
C2 C1 P1 117.3(4) . . ?
C3 C2 C1 119.6(5) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C2 C3 C4 119.4(5) . . ?
C2 C3 H3B 120.3 . . ?
C4 C3 H3B 120.3 . . ?
C3 C4 C6 120.3(5) . . ?
C3 C4 C5 119.6(5) . . ?
C6 C4 C5 120.0(6) . . ?
O4 C5 O5 124.7(6) . . ?
O4 C5 C4 118.1(6) . . ?
O5 C5 C4 117.2(6) . . ?
C7 C6 C4 119.8(5) . . ?
C7 C6 H6A 120.1 . . ?
C4 C6 H6A 120.1 . . ?
C1 C7 C6 120.5(5) . . ?
C1 C7 H7B 119.7 . . ?
C6 C7 H7B 119.7 . . ?
C9 C8 C13 117.9(5) . . ?
C9 C8 P2 121.1(4) . . ?
C13 C8 P2 121.0(4) . . ?
C10 C9 C8 121.2(5) . . ?
C10 C9 H9A 119.4 . . ?
C8 C9 H9A 119.4 . . ?
C9 C10 C11 119.4(5) . . ?
C9 C10 H10A 120.3 . . ?
C11 C10 H10A 120.3 . . ?
C12 C11 C10 120.5(5) . . ?
C12 C11 C14 119.2(5) . . ?
C10 C11 C14 120.4(5) . . ?
C13 C12 C11 120.2(5) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C12 C13 C8 120.8(5) . . ?
C12 C13 H13A 119.6 . . ?
C8 C13 H13A 119.6 . . ?
O10 C14 O9 124.3(6) . . ?
O10 C14 C11 118.8(6) . . ?
O9 C14 C11 116.9(6) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         2.349
_refine_diff_density_min         -2.726
_refine_diff_density_rms         0.424
_database_code_depnum_ccdc_archive 'CCDC 948271'
#######################################################################
#
#                 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_szg201

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H17 Cd N2 O7 P'
_chemical_formula_weight         504.70

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                   18.2285(13)
_cell_length_b                   12.4643(9)
_cell_length_c                   18.4247(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.2610(10)
_cell_angle_gamma                90.00
_cell_volume                     3721.2(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4127
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.98

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2016
_exptl_absorpt_coefficient_mu    1.303
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6730
_exptl_absorpt_correction_T_max  0.9413
_exptl_absorpt_process_details   sadabs

_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  'Smart Apex II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            10369
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         26.50
_reflns_number_total             3836
_reflns_number_gt                3116
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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)+(0.0359P)²+3.1203P] 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         3836
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0701
_refine_ls_wR_factor_gt          0.0647
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.037286(12) 0.803935(17) 0.050498(11) 0.03466(8) Uani 1 1 d . . .
P1 P 0.11643(4) 1.00955(6) -0.01833(4) 0.03100(16) Uani 1 1 d . . .
O1 O 0.10655(15) 0.89624(17) 0.00208(13) 0.0508(6) Uani 1 1 d . . .
O2 O 0.03975(13) 1.07120(19) -0.06471(13) 0.0528(6) Uani 1 1 d . . .
O3 O 0.16752(13) 1.0087(2) -0.06762(13) 0.0486(6) Uani 1 1 d . . .
H3C H 0.1945 0.9503 -0.0580 0.058 Uiso 1 1 d R . .
O4 O 0.38763(13) 1.30246(18) 0.30588(13) 0.0491(6) Uani 1 1 d . . .
O5 O 0.33591(13) 1.19900(17) 0.36721(12) 0.0458(5) Uani 1 1 d . . .
O1W O 0.21655(17) 0.7952(2) 0.92276(17) 0.0796(9) Uani 1 1 d . . .
H1WC H 0.2393 0.7360 0.9444 0.096 Uiso 1 1 d R . .
H1WB H 0.1717 0.8021 0.9260 0.119 Uiso 1 1 d R . .
O2W O 0.0811(2) 0.0217(3) 0.77073(19) 0.1008(11) Uani 1 1 d . . .
H2WD H 0.0790 0.0622 0.7327 0.121 Uiso 1 1 d R . .
H2WA H 0.1068 0.0532 0.8165 0.151 Uiso 1 1 d R . .
N1 N -0.03321(15) 0.7204(2) -0.07743(15) 0.0419(6) Uani 1 1 d . . .
N2 N -0.03634(16) 0.6551(2) 0.06054(16) 0.0447(6) Uani 1 1 d . . .
C1 C 0.18155(16) 1.0787(2) 0.07555(16) 0.0310(6) Uani 1 1 d . . .
C2 C 0.2372(2) 1.1558(3) 0.07973(19) 0.0457(8) Uani 1 1 d . . .
H2B H 0.2424 1.1730 0.0315 0.055 Uiso 1 1 d R . .
C3 C 0.2866(2) 1.2079(3) 0.15265(19) 0.0462(8) Uani 1 1 d . . .
H3B H 0.3246 1.2625 0.1544 0.055 Uiso 1 1 d R . .
C4 C 0.28059(16) 1.1824(2) 0.22271(16) 0.0334(6) Uani 1 1 d . . .
C5 C 0.22333(18) 1.1066(2) 0.21820(17) 0.0391(7) Uani 1 1 d . . .
H5A H 0.2176 1.0900 0.2662 0.047 Uiso 1 1 d R . .
C6 C 0.17445(19) 1.0548(3) 0.14546(17) 0.0417(7) Uani 1 1 d . . .
H6A H 0.1349 1.0022 0.1431 0.050 Uiso 1 1 d R . .
C7 C 0.33703(17) 1.2322(2) 0.30344(17) 0.0363(6) Uani 1 1 d . . .
C8 C -0.0346(2) 0.7598(3) -0.1451(2) 0.0541(9) Uani 1 1 d . . .
H8A H -0.0003 0.8206 -0.1403 0.065 Uiso 1 1 d R . .
C9 C -0.0837(2) 0.7183(3) -0.2216(2) 0.0598(10) Uani 1 1 d . . .
H9A H -0.0838 0.7488 -0.2695 0.072 Uiso 1 1 d R . .
C10 C -0.1325(2) 0.6319(4) -0.2276(2) 0.0621(11) Uani 1 1 d . . .
H10A H -0.1673 0.6008 -0.2798 0.074 Uiso 1 1 d R . .
C11 C -0.1309(2) 0.5895(3) -0.1582(2) 0.0566(9) Uani 1 1 d . . .
H11A H -0.1642 0.5283 -0.1612 0.068 Uiso 1 1 d R . .
C12 C -0.08074(17) 0.6356(2) -0.08329(18) 0.0404(7) Uani 1 1 d . . .
C13 C -0.07848(17) 0.5954(2) -0.00629(19) 0.0405(7) Uani 1 1 d . . .
C14 C -0.1165(2) 0.5007(3) -0.0024(2) 0.0567(9) Uani 1 1 d . . .
H14A H -0.1453 0.4582 -0.0508 0.068 Uiso 1 1 d R . .
C15 C -0.1132(2) 0.4682(3) 0.0704(3) 0.0629(10) Uani 1 1 d . . .
H15A H -0.1393 0.4029 0.0738 0.075 Uiso 1 1 d R . .
C16 C -0.0714(2) 0.5307(3) 0.1375(3) 0.0662(11) Uani 1 1 d . . .
H16A H -0.0679 0.5101 0.1892 0.079 Uiso 1 1 d R . .
C17 C -0.0339(2) 0.6229(3) 0.1307(2) 0.0593(10) Uani 1 1 d . . .
H17A H -0.0050 0.6667 0.1783 0.071 Uiso 1 1 d R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.179(2) . ?
Cd1 O2 2.191(2) 5_575 ?
Cd1 N2 2.346(3) . ?
Cd1 N1 2.349(2) . ?
Cd1 O4 2.358(2) 4_545 ?
Cd1 O5 2.478(2) 4_545 ?
P1 O2 1.477(2) . ?
P1 O1 1.493(2) . ?
P1 O3 1.571(2) . ?
P1 C1 1.807(3) . ?
O2 Cd1 2.191(2) 5_575 ?
O3 H3C 0.8500 . ?
O4 C7 1.258(4) . ?
O4 Cd1 2.358(2) 4 ?
O5 C7 1.255(4) . ?
O5 Cd1 2.478(2) 4 ?
O1W H1WC 0.8500 . ?
O1W H1WB 0.8501 . ?
O2W H2WD 0.8500 . ?
O2W H2WA 0.8500 . ?
N1 C8 1.330(4) . ?
N1 C12 1.340(4) . ?
N2 C17 1.334(4) . ?
N2 C13 1.339(4) . ?
C1 C2 1.373(4) . ?
C1 C6 1.385(4) . ?
C2 C3 1.389(4) . ?
C2 H2B 0.9601 . ?
C3 C4 1.382(4) . ?
C3 H3B 0.9600 . ?
C4 C5 1.382(4) . ?
C4 C7 1.501(4) . ?
C5 C6 1.383(4) . ?
C5 H5A 0.9599 . ?
C6 H6A 0.9600 . ?
C8 C9 1.379(5) . ?
C8 H8A 0.9601 . ?
C9 C10 1.369(6) . ?
C9 H9A 0.9598 . ?
C10 C11 1.371(5) . ?
C10 H10A 0.9600 . ?
C11 C12 1.385(4) . ?
C11 H11A 0.9601 . ?
C12 C13 1.487(4) . ?
C13 C14 1.387(5) . ?
C14 C15 1.375(6) . ?
C14 H14A 0.9602 . ?
C15 C16 1.361(6) . ?
C15 H15A 0.9600 . ?
C16 C17 1.372(5) . ?
C16 H16A 0.9601 . ?
C17 H17A 0.9601 . ?

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 O2 101.37(9) . 5_575 ?
O1 Cd1 N2 155.46(9) . . ?
O2 Cd1 N2 97.54(10) 5_575 . ?
O1 Cd1 N1 88.65(9) . . ?
O2 Cd1 N1 110.42(8) 5_575 . ?
N2 Cd1 N1 70.05(9) . . ?
O1 Cd1 O4 108.44(8) . 4_545 ?
O2 Cd1 O4 86.89(8) 5_575 4_545 ?
N2 Cd1 O4 87.95(8) . 4_545 ?
N1 Cd1 O4 153.18(8) . 4_545 ?
O1 Cd1 O5 88.64(8) . 4_545 ?
O2 Cd1 O5 140.45(7) 5_575 4_545 ?
N2 Cd1 O5 86.64(8) . 4_545 ?
N1 Cd1 O5 107.95(8) . 4_545 ?
O4 Cd1 O5 53.84(7) 4_545 4_545 ?
O2 P1 O1 116.52(15) . . ?
O2 P1 O3 108.90(13) . . ?
O1 P1 O3 108.11(13) . . ?
O2 P1 C1 109.78(12) . . ?
O1 P1 C1 108.20(13) . . ?
O3 P1 C1 104.67(12) . . ?
P1 O1 Cd1 139.63(14) . . ?
P1 O2 Cd1 142.11(13) . 5_575 ?
P1 O3 H3C 109.0 . . ?
C7 O4 Cd1 94.86(17) . 4 ?
C7 O5 Cd1 89.34(18) . 4 ?
H1WC O1W H1WB 109.5 . . ?
H2WD O2W H2WA 109.8 . . ?
C8 N1 C12 118.8(3) . . ?
C8 N1 Cd1 122.9(2) . . ?
C12 N1 Cd1 117.9(2) . . ?
C17 N2 C13 118.3(3) . . ?
C17 N2 Cd1 123.2(2) . . ?
C13 N2 Cd1 118.3(2) . . ?
C2 C1 C6 118.7(3) . . ?
C2 C1 P1 122.1(2) . . ?
C6 C1 P1 119.2(2) . . ?
C1 C2 C3 121.1(3) . . ?
C1 C2 H2B 119.2 . . ?
C3 C2 H2B 119.7 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3B 119.8 . . ?
C2 C3 H3B 120.1 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 C7 119.9(3) . . ?
C3 C4 C7 121.3(3) . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5A 119.9 . . ?
C4 C5 H5A 119.3 . . ?
C5 C6 C1 120.5(3) . . ?
C5 C6 H6A 120.0 . . ?
C1 C6 H6A 119.5 . . ?
O5 C7 O4 121.5(3) . . ?
O5 C7 C4 119.6(3) . . ?
O4 C7 C4 118.8(3) . . ?
N1 C8 C9 123.0(4) . . ?
N1 C8 H8A 118.2 . . ?
C9 C8 H8A 118.8 . . ?
C10 C9 C8 118.0(4) . . ?
C10 C9 H9A 120.7 . . ?
C8 C9 H9A 121.2 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10A 120.1 . . ?
C9 C10 H10A 120.3 . . ?
C10 C11 C12 119.4(4) . . ?
C10 C11 H11A 120.7 . . ?
C12 C11 H11A 119.8 . . ?
N1 C12 C11 121.0(3) . . ?
N1 C12 C13 117.0(2) . . ?
C11 C12 C13 121.9(3) . . ?
N2 C13 C14 121.0(3) . . ?
N2 C13 C12 116.3(3) . . ?
C14 C13 C12 122.7(3) . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 119.8 . . ?
C16 C15 C14 118.3(4) . . ?
C16 C15 H15A 120.9 . . ?
C14 C15 H15A 120.8 . . ?
C15 C16 C17 119.5(4) . . ?
C15 C16 H16A 120.2 . . ?
C17 C16 H16A 120.3 . . ?
N2 C17 C16 122.9(3) . . ?
N2 C17 H17A 118.3 . . ?
C16 C17 H17A 118.8 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.066
_database_code_depnum_ccdc_archive 'CCDC 948272'
#######################################################################
#
#                 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_szg202

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H44 Cd3 N6 O16 P2'
_chemical_formula_weight         1384.05

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                   13.9812(14)
_cell_length_b                   14.7218(14)
_cell_length_c                   15.0185(14)
_cell_angle_alpha                103.264(2)
_cell_angle_beta                 92.471(2)
_cell_angle_gamma                110.8650(10)
_cell_volume                     2784.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5088
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      26.37

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376
_exptl_absorpt_coefficient_mu    1.264
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6805
_exptl_absorpt_correction_T_max  0.9430
_exptl_absorpt_process_details   sadabs

_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  'Smart Apex II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            15704
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         26.50
_reflns_number_total             11326
_reflns_number_gt                7761
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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)+(0.0993P)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         11326
_refine_ls_number_parameters     694
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1738
_refine_ls_wR_factor_gt          0.1532
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.057
_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 0.82097(4) 0.49863(4) 0.05465(3) 0.03721(15) Uani 1 1 d . . .
Cd2 Cd 0.58029(4) 0.24942(4) 0.30947(3) 0.03978(15) Uani 1 1 d . . .
Cd3 Cd 1.04223(4) 0.67965(4) -0.03661(3) 0.03823(15) Uani 1 1 d . . .
P1 P 0.91314(13) 0.42934(13) -0.11855(11) 0.0336(4) Uani 1 1 d . . .
P2 P 0.75099(14) 0.30018(13) 0.14365(11) 0.0363(4) Uani 1 1 d . . .
O1 O 0.9086(4) 0.5341(3) -0.0840(3) 0.0437(11) Uani 1 1 d . . .
O2 O 0.8585(4) 0.3666(3) -0.0535(3) 0.0428(11) Uani 1 1 d . . .
O3 O 1.0196(4) 0.4295(4) -0.1288(3) 0.0510(13) Uani 1 1 d . . .
O4 O 0.7275(4) 0.3857(3) 0.1191(3) 0.0460(12) Uani 1 1 d . . .
O5 O 0.7157(4) 0.2801(4) 0.2340(3) 0.0487(12) Uani 1 1 d . . .
O7 O 0.5386(4) -0.1659(4) -0.1596(3) 0.0506(13) Uani 1 1 d . . .
O8 O 0.4926(4) -0.0789(4) -0.2439(3) 0.0514(13) Uani 1 1 d . . .
O9 O 0.6956(6) 0.2917(6) -0.5643(4) 0.088(2) Uani 1 1 d . . .
O10 O 0.5769(7) 0.1784(7) -0.5180(5) 0.125(3) Uani 1 1 d . . .
O1W O 0.3719(9) 0.0206(8) 0.7139(7) 0.156(4) Uani 1 1 d . . .
H1WA H 0.3699 -0.0393 0.7032 0.234 Uiso 1 1 d R . .
H1WB H 0.4116 0.0561 0.7639 0.234 Uiso 1 1 d R . .
O2W O 0.8845(10) 0.4061(10) 0.3800(8) 0.184(5) Uani 1 1 d U . .
H2WA H 0.9155 0.3658 0.3795 0.276 Uiso 1 1 d R . .
H2WB H 0.9068 0.4407 0.3418 0.276 Uiso 1 1 d R . .
O3W O 0.0556(11) 0.3872(16) 0.4876(13) 0.287(10) Uani 1 1 d . . .
H3WA H 0.0079 0.3342 0.4930 0.431 Uiso 1 1 d R . .
H3WB H 0.0741 0.4312 0.5393 0.431 Uiso 1 1 d R . .
O4W O 0.8049(14) 0.1365(14) 0.3079(12) 0.282(9) Uani 1 1 d U . .
H4WA H 0.7785 0.0728 0.2978 0.423 Uiso 1 1 d R . .
H4WB H 0.8398 0.1520 0.2649 0.423 Uiso 1 1 d R . .
N1 N 0.6835(5) 0.5215(6) -0.0249(5) 0.0621(19) Uani 1 1 d . . .
N2 N 0.8062(5) 0.6503(5) 0.1339(5) 0.0592(18) Uani 1 1 d . . .
N3 N 0.4296(5) 0.2615(6) 0.3680(4) 0.0595(18) Uani 1 1 d . . .
N4 N 0.5885(6) 0.4165(5) 0.3343(4) 0.0609(19) Uani 1 1 d . . .
N5 N 1.0666(5) 0.8232(5) 0.0784(4) 0.0475(15) Uani 1 1 d . . .
N6 N 0.9163(5) 0.7424(5) -0.0710(4) 0.0473(15) Uani 1 1 d . . .
C1 C 0.8379(5) 0.3721(5) -0.2327(4) 0.0356(14) Uani 1 1 d . . .
C2 C 0.6838(5) 0.1869(5) 0.0507(4) 0.0344(14) Uani 1 1 d . . .
C3 C 0.7455(6) 0.2929(6) -0.2494(5) 0.0514(19) Uani 1 1 d . . .
H3B H 0.7189 0.2660 -0.1991 0.062 Uiso 1 1 d R . .
C4 C 0.6439(5) 0.1913(5) -0.0350(4) 0.0394(15) Uani 1 1 d . . .
H4A H 0.6482 0.2551 -0.0440 0.047 Uiso 1 1 d R . .
C5 C 0.6726(5) 0.0928(5) 0.0638(4) 0.0401(15) Uani 1 1 d . . .
H5A H 0.6970 0.0883 0.1228 0.048 Uiso 1 1 d R . .
C6 C 0.5981(5) 0.1044(5) -0.1061(4) 0.0405(15) Uani 1 1 d . . .
H6B H 0.5720 0.1087 -0.1646 0.049 Uiso 1 1 d R . .
C7 C 0.6260(5) 0.0055(5) -0.0086(5) 0.0415(16) Uani 1 1 d . . .
H7A H 0.6196 -0.0587 0.0006 0.050 Uiso 1 1 d R . .
C8 C 0.5887(5) 0.0103(5) -0.0940(4) 0.0384(15) Uani 1 1 d . . .
C9 C 0.5377(5) -0.0848(5) -0.1703(5) 0.0406(16) Uani 1 1 d . . .
C10 C 0.8748(7) 0.4110(7) -0.3042(5) 0.064(2) Uani 1 1 d . . .
H10A H 0.9387 0.4680 -0.2935 0.076 Uiso 1 1 d R . .
C11 C 0.6884(6) 0.2508(6) -0.3372(5) 0.056(2) Uani 1 1 d . . .
H11A H 0.6238 0.1945 -0.3474 0.067 Uiso 1 1 d R . .
C12 C 0.7247(6) 0.2883(6) -0.4090(5) 0.0504(19) Uani 1 1 d . . .
C13 C 0.6624(9) 0.2495(9) -0.5050(6) 0.075(3) Uani 1 1 d . . .
C14 C 0.8165(8) 0.3674(8) -0.3935(5) 0.072(3) Uani 1 1 d . . .
H14A H 0.8422 0.3933 -0.4445 0.086 Uiso 1 1 d R . .
C15 C 1.1403(7) 0.8637(6) 0.1517(6) 0.065(2) Uani 1 1 d . . .
H15A H 1.1891 0.8324 0.1569 0.078 Uiso 1 1 d R . .
C16 C 1.1491(8) 0.9474(8) 0.2195(7) 0.087(3) Uani 1 1 d . . .
H16A H 1.2005 0.9721 0.2729 0.104 Uiso 1 1 d R . .
C17 C 1.0831(9) 0.9952(7) 0.2118(7) 0.086(3) Uani 1 1 d . . .
H17A H 1.0892 1.0547 0.2581 0.103 Uiso 1 1 d R . .
C18 C 1.0046(7) 0.9583(6) 0.1361(6) 0.059(2) Uani 1 1 d . . .
C19 C 0.9996(6) 0.8707(5) 0.0694(5) 0.0464(17) Uani 1 1 d . . .
C20 C 0.9342(8) 1.0037(7) 0.1233(7) 0.072(3) Uani 1 1 d . . .
H20A H 0.9394 1.0640 0.1681 0.086 Uiso 1 1 d R . .
C21 C 0.8603(8) 0.9648(7) 0.0503(8) 0.075(3) Uani 1 1 d . . .
H21A H 0.8132 0.9977 0.0438 0.090 Uiso 1 1 d R . .
C22 C 0.8490(6) 0.8743(6) -0.0183(6) 0.0537(19) Uani 1 1 d . . .
C23 C 0.7746(8) 0.8306(8) -0.0922(7) 0.071(3) Uani 1 1 d . . .
H23A H 0.7248 0.8599 -0.1012 0.085 Uiso 1 1 d R . .
C24 C 0.7671(7) 0.7431(9) -0.1560(7) 0.082(3) Uani 1 1 d . . .
H24A H 0.7148 0.7120 -0.2090 0.099 Uiso 1 1 d R . .
C25 C 0.8426(7) 0.7005(7) -0.1415(6) 0.064(2) Uani 1 1 d . . .
H25A H 0.8386 0.6390 -0.1837 0.077 Uiso 1 1 d R . .
C26 C 0.8661(8) 0.7127(7) 0.2103(7) 0.074(3) Uani 1 1 d . . .
H26A H 0.9229 0.6980 0.2324 0.089 Uiso 1 1 d R . .
C27 C 0.8509(11) 0.8008(8) 0.2613(9) 0.102(4) Uani 1 1 d . . .
H27A H 0.8955 0.8436 0.3171 0.122 Uiso 1 1 d R . .
C28 C 0.7698(11) 0.8191(9) 0.2232(10) 0.098(4) Uani 1 1 d U . .
H28A H 0.7582 0.8779 0.2551 0.117 Uiso 1 1 d R . .
C29 C 0.7070(9) 0.7571(8) 0.1435(9) 0.081(3) Uani 1 1 d U . .
C30 C 0.7270(7) 0.6700(7) 0.0996(8) 0.068(3) Uani 1 1 d . . .
C31 C 0.5839(9) 0.6264(9) -0.0236(8) 0.086(3) Uani 1 1 d U . .
C32 C 0.5716(10) 0.7189(10) 0.0256(10) 0.097(3) Uani 1 1 d U . .
H32A H 0.5210 0.7368 -0.0037 0.116 Uiso 1 1 d R . .
C33 C 0.6252(10) 0.7772(9) 0.1011(10) 0.094(3) Uani 1 1 d U . .
H33A H 0.6077 0.8329 0.1315 0.112 Uiso 1 1 d R . .
C34 C 0.5271(9) 0.5583(11) -0.1046(9) 0.098(4) Uani 1 1 d U . .
H34A H 0.4707 0.5699 -0.1320 0.118 Uiso 1 1 d R . .
C35 C 0.5468(9) 0.4744(11) -0.1473(8) 0.098(4) Uani 1 1 d U . .
H35A H 0.5069 0.4289 -0.2043 0.118 Uiso 1 1 d R . .
C36 C 0.6274(7) 0.4593(10) -0.1035(6) 0.081(3) Uani 1 1 d . . .
H36A H 0.6425 0.4011 -0.1307 0.097 Uiso 1 1 d R . .
C37 C 0.6648(7) 0.6057(8) 0.0165(7) 0.062(2) Uani 1 1 d . . .
C38 C 0.9212(5) 0.8285(5) -0.0089(5) 0.0437(16) Uani 1 1 d . . .
C39 C 0.6694(9) 0.4922(7) 0.3240(6) 0.076(3) Uani 1 1 d . . .
H39A H 0.7277 0.4781 0.3029 0.091 Uiso 1 1 d R . .
C40 C 0.6764(11) 0.5930(8) 0.3449(7) 0.090(3) Uani 1 1 d U . .
H40A H 0.7367 0.6463 0.3369 0.108 Uiso 1 1 d R . .
C41 C 0.5963(12) 0.6121(9) 0.3733(7) 0.096(3) Uani 1 1 d U . .
H41A H 0.5995 0.6802 0.3898 0.115 Uiso 1 1 d R . .
C42 C 0.5009(11) 0.5334(10) 0.3812(5) 0.093(4) Uani 1 1 d . . .
C43 C 0.5051(8) 0.4342(8) 0.3641(5) 0.066(3) Uani 1 1 d . . .
C44 C 0.4194(7) 0.3508(8) 0.3794(5) 0.068(3) Uani 1 1 d . . .
C45 C 0.3297(9) 0.3686(10) 0.4063(6) 0.089(4) Uani 1 1 d . . .
C46 C 0.3294(11) 0.4670(12) 0.4199(8) 0.102(4) Uani 1 1 d U . .
H46A H 0.2686 0.4786 0.4374 0.122 Uiso 1 1 d R . .
C47 C 0.4027(12) 0.5405(11) 0.4085(8) 0.105(4) Uani 1 1 d U . .
H47A H 0.4002 0.6064 0.4191 0.126 Uiso 1 1 d R . .
C48 C 0.2522(10) 0.2845(12) 0.4215(8) 0.104(4) Uani 1 1 d U . .
H48A H 0.1893 0.2900 0.4405 0.125 Uiso 1 1 d R . .
C49 C 0.2605(9) 0.1959(11) 0.4111(8) 0.104(4) Uani 1 1 d U . .
H49A H 0.2058 0.1386 0.4205 0.124 Uiso 1 1 d R . .
C50 C 0.3536(8) 0.1870(10) 0.3843(7) 0.098(4) Uani 1 1 d . . .
H50A H 0.3612 0.1235 0.3777 0.117 Uiso 1 1 d R . .
O6 O 0.8654(4) 0.3162(4) 0.1479(3) 0.0459(12) Uani 1 1 d . . .
O5W O 0.5950(16) 0.8564(16) 0.4062(14) 0.299(10) Uani 1 1 d U . .
H5WA H 0.5776 0.8319 0.4517 0.448 Uiso 1 1 d R . .
H5WB H 0.6415 0.9152 0.4255 0.448 Uiso 1 1 d R . .
O6W O 1.236(3) 0.957(3) 0.468(2) 0.52(2) Uani 1 1 d U . .
H6WA H 1.2055 0.9725 0.5138 0.781 Uiso 1 1 d R . .
H6WB H 1.2831 0.9388 0.4860 0.781 Uiso 1 1 d R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O4 2.170(5) . ?
Cd1 O3 2.212(4) 2_765 ?
Cd1 N2 2.361(6) . ?
Cd1 N1 2.384(6) . ?
Cd1 O2 2.458(5) . ?
Cd1 O1 2.524(5) . ?
Cd2 O5 2.210(5) . ?
Cd2 O9 2.250(6) 1_556 ?
Cd2 O8 2.295(5) 2_655 ?
Cd2 N4 2.361(7) . ?
Cd2 N3 2.366(7) . ?
Cd2 O7 2.509(5) 2_655 ?
Cd2 C9 2.737(6) 2_655 ?
Cd3 O6 2.155(5) 2_765 ?
Cd3 O1 2.219(5) . ?
Cd3 O2 2.271(4) 2_765 ?
Cd3 N5 2.308(6) . ?
Cd3 N6 2.349(6) . ?
P1 O3 1.502(5) . ?
P1 O1 1.534(5) . ?
P1 O2 1.538(5) . ?
P1 C1 1.818(6) . ?
P2 O5 1.520(5) . ?
P2 O4 1.526(5) . ?
P2 O6 1.528(5) . ?
P2 C2 1.821(6) . ?
O2 Cd3 2.271(4) 2_765 ?
O3 Cd1 2.212(4) 2_765 ?
O7 C9 1.245(8) . ?
O7 Cd2 2.509(5) 2_655 ?
O8 C9 1.285(8) . ?
O8 Cd2 2.295(5) 2_655 ?
O9 C13 1.216(13) . ?
O9 Cd2 2.250(6) 1_554 ?
O10 C13 1.248(13) . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8501 . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8501 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8500 . ?
O4W H4WA 0.8499 . ?
O4W H4WB 0.8501 . ?
N1 C36 1.327(12) . ?
N1 C37 1.372(11) . ?
N2 C26 1.322(11) . ?
N2 C30 1.351(11) . ?
N3 C50 1.307(13) . ?
N3 C44 1.345(12) . ?
N4 C39 1.320(12) . ?
N4 C43 1.354(11) . ?
N5 C15 1.340(10) . ?
N5 C19 1.372(9) . ?
N6 C25 1.310(9) . ?
N6 C38 1.370(9) . ?
C1 C3 1.362(10) . ?
C1 C10 1.366(10) . ?
C2 C5 1.399(9) . ?
C2 C4 1.405(9) . ?
C3 C11 1.394(9) . ?
C3 H3B 0.9601 . ?
C4 C6 1.385(9) . ?
C4 H4A 0.9597 . ?
C5 C7 1.400(9) . ?
C5 H5A 0.9599 . ?
C6 C8 1.399(10) . ?
C6 H6B 0.9601 . ?
C7 C8 1.391(9) . ?
C7 H7A 0.9599 . ?
C8 C9 1.505(9) . ?
C9 Cd2 2.737(6) 2_655 ?
C10 C14 1.419(11) . ?
C10 H10A 0.9599 . ?
C11 C12 1.359(11) . ?
C11 H11A 0.9600 . ?
C12 C14 1.356(12) . ?
C12 C13 1.525(10) . ?
C14 H14A 0.9598 . ?
C15 C16 1.369(12) . ?
C15 H15A 0.9600 . ?
C16 C17 1.361(14) . ?
C16 H16A 0.9601 . ?
C17 C18 1.405(13) . ?
C17 H17A 0.9598 . ?
C18 C20 1.402(12) . ?
C18 C19 1.418(10) . ?
C19 C38 1.428(10) . ?
C20 C21 1.338(14) . ?
C20 H20A 0.9602 . ?
C21 C22 1.438(12) . ?
C21 H21A 0.9600 . ?
C22 C23 1.351(12) . ?
C22 C38 1.417(10) . ?
C23 C24 1.385(14) . ?
C23 H23A 0.9599 . ?
C24 C25 1.439(12) . ?
C24 H24A 0.9599 . ?
C25 H25A 0.9599 . ?
C26 C27 1.438(13) . ?
C26 H26A 0.9600 . ?
C27 C28 1.385(18) . ?
C27 H27A 0.9600 . ?
C28 C29 1.369(16) . ?
C28 H28A 0.9601 . ?
C29 C30 1.428(13) . ?
C29 C33 1.438(15) . ?
C30 C37 1.409(13) . ?
C31 C34 1.380(16) . ?
C31 C37 1.417(13) . ?
C31 C32 1.466(16) . ?
C32 C33 1.267(16) . ?
C32 H32A 0.9601 . ?
C33 H33A 0.9599 . ?
C34 C35 1.382(17) . ?
C34 H34A 0.9602 . ?
C35 C36 1.389(14) . ?
C35 H35A 0.9600 . ?
C36 H36A 0.9600 . ?
C39 C40 1.411(13) . ?
C39 H39A 0.9599 . ?
C40 C41 1.314(16) . ?
C40 H40A 0.9600 . ?
C41 C42 1.453(17) . ?
C41 H41A 0.9600 . ?
C42 C43 1.447(14) . ?
C42 C47 1.481(17) . ?
C43 C44 1.450(14) . ?
C44 C45 1.426(13) . ?
C45 C48 1.398(17) . ?
C45 C46 1.418(17) . ?
C46 C47 1.249(18) . ?
C46 H46A 0.9600 . ?
C47 H47A 0.9600 . ?
C48 C49 1.324(18) . ?
C48 H48A 0.9601 . ?
C49 C50 1.421(15) . ?
C49 H49A 0.9600 . ?
C50 H50A 0.9602 . ?
O6 Cd3 2.155(5) 2_765 ?
O5W H5WA 0.8501 . ?
O5W H5WB 0.8500 . ?
O6W H6WA 0.8500 . ?
O6W H6WB 0.8501 . ?

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
O4 Cd1 O3 109.76(19) . 2_765 ?
O4 Cd1 N2 105.2(2) . . ?
O3 Cd1 N2 83.8(2) 2_765 . ?
O4 Cd1 N1 97.8(2) . . ?
O3 Cd1 N1 146.4(2) 2_765 . ?
N2 Cd1 N1 70.4(3) . . ?
O4 Cd1 O2 89.16(16) . . ?
O3 Cd1 O2 93.44(16) 2_765 . ?
N2 Cd1 O2 165.5(2) . . ?
N1 Cd1 O2 106.2(2) . . ?
O4 Cd1 O1 147.00(16) . . ?
O3 Cd1 O1 83.80(17) 2_765 . ?
N2 Cd1 O1 106.2(2) . . ?
N1 Cd1 O1 83.20(19) . . ?
O2 Cd1 O1 59.37(15) . . ?
O5 Cd2 O9 85.4(2) . 1_556 ?
O5 Cd2 O8 96.92(19) . 2_655 ?
O9 Cd2 O8 113.1(2) 1_556 2_655 ?
O5 Cd2 N4 92.2(2) . . ?
O9 Cd2 N4 91.9(3) 1_556 . ?
O8 Cd2 N4 154.0(2) 2_655 . ?
O5 Cd2 N3 159.7(2) . . ?
O9 Cd2 N3 104.7(2) 1_556 . ?
O8 Cd2 N3 95.2(2) 2_655 . ?
N4 Cd2 N3 70.3(3) . . ?
O5 Cd2 O7 90.41(17) . 2_655 ?
O9 Cd2 O7 166.6(2) 1_556 2_655 ?
O8 Cd2 O7 54.78(17) 2_655 2_655 ?
N4 Cd2 O7 101.0(2) . 2_655 ?
N3 Cd2 O7 83.35(19) . 2_655 ?
O5 Cd2 C9 92.59(19) . 2_655 ?
O9 Cd2 C9 140.3(3) 1_556 2_655 ?
O8 Cd2 C9 27.84(19) 2_655 2_655 ?
N4 Cd2 C9 127.8(2) . 2_655 ?
N3 Cd2 C9 90.5(2) . 2_655 ?
O7 Cd2 C9 27.01(18) 2_655 2_655 ?
O6 Cd3 O1 104.97(18) 2_765 . ?
O6 Cd3 O2 95.67(18) 2_765 2_765 ?
O1 Cd3 O2 98.94(17) . 2_765 ?
O6 Cd3 N5 121.3(2) 2_765 . ?
O1 Cd3 N5 131.4(2) . . ?
O2 Cd3 N5 91.13(19) 2_765 . ?
O6 Cd3 N6 107.0(2) 2_765 . ?
O1 Cd3 N6 81.75(19) . . ?
O2 Cd3 N6 156.45(19) 2_765 . ?
N5 Cd3 N6 71.8(2) . . ?
O3 P1 O1 114.8(3) . . ?
O3 P1 O2 112.9(3) . . ?
O1 P1 O2 106.9(3) . . ?
O3 P1 C1 106.6(3) . . ?
O1 P1 C1 107.5(3) . . ?
O2 P1 C1 107.8(3) . . ?
O5 P2 O4 113.7(3) . . ?
O5 P2 O6 108.1(3) . . ?
O4 P2 O6 113.1(3) . . ?
O5 P2 C2 108.6(3) . . ?
O4 P2 C2 107.2(3) . . ?
O6 P2 C2 105.8(3) . . ?
P1 O1 Cd3 126.6(3) . . ?
P1 O1 Cd1 95.5(2) . . ?
Cd3 O1 Cd1 107.80(17) . . ?
P1 O2 Cd3 117.0(3) . 2_765 ?
P1 O2 Cd1 98.1(2) . . ?
Cd3 O2 Cd1 104.09(16) 2_765 . ?
P1 O3 Cd1 140.6(3) . 2_765 ?
P2 O4 Cd1 128.4(3) . . ?
P2 O5 Cd2 142.9(3) . . ?
C9 O7 Cd2 86.8(4) . 2_655 ?
C9 O8 Cd2 95.6(4) . 2_655 ?
C13 O9 Cd2 114.4(7) . 1_554 ?
H1WA O1W H1WB 109.5 . . ?
H2WA O2W H2WB 109.5 . . ?
H3WA O3W H3WB 109.5 . . ?
H4WA O4W H4WB 109.5 . . ?
C36 N1 C37 120.7(8) . . ?
C36 N1 Cd1 124.2(7) . . ?
C37 N1 Cd1 115.1(6) . . ?
C26 N2 C30 119.2(8) . . ?
C26 N2 Cd1 124.7(6) . . ?
C30 N2 Cd1 116.1(6) . . ?
C50 N3 C44 118.1(9) . . ?
C50 N3 Cd2 125.0(7) . . ?
C44 N3 Cd2 116.7(6) . . ?
C39 N4 C43 119.3(8) . . ?
C39 N4 Cd2 124.2(6) . . ?
C43 N4 Cd2 116.5(7) . . ?
C15 N5 C19 118.0(6) . . ?
C15 N5 Cd3 125.7(5) . . ?
C19 N5 Cd3 116.4(5) . . ?
C25 N6 C38 119.2(7) . . ?
C25 N6 Cd3 125.6(5) . . ?
C38 N6 Cd3 115.2(4) . . ?
C3 C1 C10 118.7(6) . . ?
C3 C1 P1 122.6(5) . . ?
C10 C1 P1 118.7(5) . . ?
C5 C2 C4 118.7(6) . . ?
C5 C2 P2 119.5(5) . . ?
C4 C2 P2 121.8(5) . . ?
C1 C3 C11 121.7(7) . . ?
C1 C3 H3B 118.9 . . ?
C11 C3 H3B 119.3 . . ?
C6 C4 C2 120.4(6) . . ?
C6 C4 H4A 120.0 . . ?
C2 C4 H4A 119.6 . . ?
C2 C5 C7 120.3(6) . . ?
C2 C5 H5A 119.7 . . ?
C7 C5 H5A 120.0 . . ?
C4 C6 C8 121.1(6) . . ?
C4 C6 H6B 119.5 . . ?
C8 C6 H6B 119.4 . . ?
C8 C7 C5 120.9(6) . . ?
C8 C7 H7A 119.3 . . ?
C5 C7 H7A 119.8 . . ?
C7 C8 C6 118.6(6) . . ?
C7 C8 C9 119.8(6) . . ?
C6 C8 C9 121.6(6) . . ?
O7 C9 O8 122.5(6) . . ?
O7 C9 C8 119.6(6) . . ?
O8 C9 C8 117.9(6) . . ?
O7 C9 Cd2 66.2(3) . 2_655 ?
O8 C9 Cd2 56.6(3) . 2_655 ?
C8 C9 Cd2 171.3(5) . 2_655 ?
C1 C10 C14 119.3(8) . . ?
C1 C10 H10A 120.1 . . ?
C14 C10 H10A 120.7 . . ?
C12 C11 C3 120.0(7) . . ?
C12 C11 H11A 119.8 . . ?
C3 C11 H11A 120.1 . . ?
C11 C12 C14 119.0(7) . . ?
C11 C12 C13 122.2(8) . . ?
C14 C12 C13 118.7(8) . . ?
O9 C13 O10 122.8(9) . . ?
O9 C13 C12 118.9(10) . . ?
O10 C13 C12 118.2(10) . . ?
C12 C14 C10 121.2(8) . . ?
C12 C14 H14A 118.8 . . ?
C10 C14 H14A 119.9 . . ?
N5 C15 C16 123.2(9) . . ?
N5 C15 H15A 118.2 . . ?
C16 C15 H15A 118.6 . . ?
C17 C16 C15 119.5(9) . . ?
C17 C16 H16A 119.6 . . ?
C15 C16 H16A 120.9 . . ?
C16 C17 C18 120.8(8) . . ?
C16 C17 H17A 120.5 . . ?
C18 C17 H17A 118.8 . . ?
C17 C18 C20 123.9(8) . . ?
C17 C18 C19 116.4(8) . . ?
C20 C18 C19 119.6(8) . . ?
N5 C19 C18 122.1(7) . . ?
N5 C19 C38 118.5(6) . . ?
C18 C19 C38 119.4(7) . . ?
C21 C20 C18 121.4(8) . . ?
C21 C20 H20A 119.6 . . ?
C18 C20 H20A 119.0 . . ?
C20 C21 C22 121.7(8) . . ?
C20 C21 H21A 119.3 . . ?
C22 C21 H21A 119.1 . . ?
C23 C22 C38 117.6(8) . . ?
C23 C22 C21 124.2(8) . . ?
C38 C22 C21 118.2(8) . . ?
C22 C23 C24 121.7(8) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 118.4 . . ?
C23 C24 C25 117.5(8) . . ?
C23 C24 H24A 122.1 . . ?
C25 C24 H24A 120.4 . . ?
N6 C25 C24 121.8(9) . . ?
N6 C25 H25A 118.6 . . ?
C24 C25 H25A 119.5 . . ?
N2 C26 C27 123.7(11) . . ?
N2 C26 H26A 117.6 . . ?
C27 C26 H26A 118.7 . . ?
C28 C27 C26 115.3(12) . . ?
C28 C27 H27A 123.5 . . ?
C26 C27 H27A 121.2 . . ?
C29 C28 C27 122.7(10) . . ?
C29 C28 H28A 119.9 . . ?
C27 C28 H28A 117.4 . . ?
C28 C29 C30 117.5(10) . . ?
C28 C29 C33 123.4(11) . . ?
C30 C29 C33 119.1(12) . . ?
N2 C30 C37 119.6(8) . . ?
N2 C30 C29 121.5(11) . . ?
C37 C30 C29 118.9(9) . . ?
C34 C31 C37 116.6(11) . . ?
C34 C31 C32 127.7(11) . . ?
C37 C31 C32 115.7(12) . . ?
C33 C32 C31 124.5(11) . . ?
C33 C32 H32A 119.1 . . ?
C31 C32 H32A 116.4 . . ?
C32 C33 C29 120.7(11) . . ?
C32 C33 H33A 118.9 . . ?
C29 C33 H33A 120.3 . . ?
C31 C34 C35 123.4(11) . . ?
C31 C34 H34A 117.9 . . ?
C35 C34 H34A 118.7 . . ?
C34 C35 C36 116.5(12) . . ?
C34 C35 H35A 121.6 . . ?
C36 C35 H35A 121.9 . . ?
N1 C36 C35 122.6(12) . . ?
N1 C36 H36A 118.5 . . ?
C35 C36 H36A 118.9 . . ?
N1 C37 C30 118.7(7) . . ?
N1 C37 C31 120.2(10) . . ?
C30 C37 C31 121.1(9) . . ?
N6 C38 C22 122.1(7) . . ?
N6 C38 C19 118.3(6) . . ?
C22 C38 C19 119.6(7) . . ?
N4 C39 C40 123.9(11) . . ?
N4 C39 H39A 118.0 . . ?
C40 C39 H39A 118.1 . . ?
C41 C40 C39 118.0(12) . . ?
C41 C40 H40A 120.3 . . ?
C39 C40 H40A 121.6 . . ?
C40 C41 C42 122.5(11) . . ?
C40 C41 H41A 120.0 . . ?
C42 C41 H41A 117.5 . . ?
C43 C42 C41 114.4(10) . . ?
C43 C42 C47 115.7(13) . . ?
C41 C42 C47 129.8(12) . . ?
N4 C43 C42 121.6(11) . . ?
N4 C43 C44 118.3(8) . . ?
C42 C43 C44 120.2(9) . . ?
N3 C44 C45 124.0(11) . . ?
N3 C44 C43 117.9(8) . . ?
C45 C44 C43 118.0(10) . . ?
C48 C45 C44 113.8(12) . . ?
C48 C45 C46 127.0(12) . . ?
C44 C45 C46 119.0(12) . . ?
C47 C46 C45 124.3(12) . . ?
C47 C46 H46A 117.0 . . ?
C45 C46 H46A 118.7 . . ?
C46 C47 C42 122.7(13) . . ?
C46 C47 H47A 122.1 . . ?
C42 C47 H47A 115.1 . . ?
C49 C48 C45 123.3(12) . . ?
C49 C48 H48A 117.3 . . ?
C45 C48 H48A 119.4 . . ?
C48 C49 C50 118.0(13) . . ?
C48 C49 H49A 122.1 . . ?
C50 C49 H49A 120.0 . . ?
N3 C50 C49 122.7(13) . . ?
N3 C50 H50A 118.4 . . ?
C49 C50 H50A 118.8 . . ?
P2 O6 Cd3 128.1(3) . 2_765 ?
H5WA O5W H5WB 109.5 . . ?
H6WA O6W H6WB 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.533
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.209
_database_code_depnum_ccdc_archive 'CCDC 948273'
#######################################################################
#
#                 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_1010f

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H21 Cd N2 O9 P'
_chemical_formula_weight         540.73

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   '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                   11.7800(11)
_cell_length_b                   9.4034(9)
_cell_length_c                   18.8322(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.465(2)
_cell_angle_gamma                90.00
_cell_volume                     2028.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3129
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.91

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6911
_exptl_absorpt_correction_T_max  0.9454
_exptl_absorpt_process_details   sadabs

_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  'Smart Apex II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            11273
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         26.50
_reflns_number_total             4202
_reflns_number_gt                3038
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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)+(0.0498P)²+6.1571P] 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         4202
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1166
_refine_ls_wR_factor_gt          0.1044
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.96551(3) 0.99696(4) 0.185297(19) 0.02508(12) Uani 1 1 d . . .
P1 P 1.06656(11) 0.86528(13) 0.35149(7) 0.0236(3) Uani 1 1 d . . .
O1 O 1.0178(3) 0.9966(3) 0.30683(18) 0.0297(7) Uani 1 1 d . . .
O2 O 1.0424(3) 0.7325(4) 0.30597(19) 0.0332(8) Uani 1 1 d . . .
O3 O 1.0250(3) 0.8576(5) 0.42232(19) 0.0410(10) Uani 1 1 d . . .
O4 O 1.6575(3) 0.8158(5) 0.4652(3) 0.0540(12) Uani 1 1 d . . .
O5 O 1.6413(3) 1.0294(4) 0.4117(2) 0.0451(10) Uani 1 1 d . . .
H5A H 1.7154 1.0251 0.4238 0.068 Uiso 1 1 d R . .
O6 O 0.9511(3) 0.7683(4) 0.1404(2) 0.0351(9) Uani 1 1 d . . .
H6C H 0.8812 0.7529 0.1172 0.042 Uiso 1 1 d R . .
H6B H 0.9699 0.7100 0.1757 0.053 Uiso 1 1 d R . .
O7 O 0.9006(4) 1.0399(4) 0.0546(2) 0.0429(10) Uani 1 1 d . . .
H7A H 0.9596 1.0532 0.0367 0.064 Uiso 1 1 d R . .
H7B H 0.8626 0.9681 0.0344 0.064 Uiso 1 1 d R . .
O1W O 0.8817(3) 0.7194(4) 0.4896(2) 0.0403(9) Uani 1 1 d . . .
H1WB H 0.8197 0.7536 0.4985 0.060 Uiso 1 1 d R . .
O2W O 0.8613(3) 0.0694(4) 0.4403(2) 0.0383(9) Uani 1 1 d . . .
H2WA H 0.8901 0.0779 0.4859 0.057 Uiso 1 1 d R . .
H2WC H 0.8961 0.0028 0.4234 0.057 Uiso 1 1 d R . .
N1 N 1.1585(4) 1.0045(5) 0.1686(2) 0.0326(9) Uani 1 1 d . . .
N2 N 0.7653(4) 0.9746(5) 0.1844(2) 0.0343(11) Uani 1 1 d . . .
C1 C 1.2243(4) 0.8856(5) 0.3788(2) 0.0246(10) Uani 1 1 d . . .
C2 C 1.2939(5) 0.7772(6) 0.4167(3) 0.0359(12) Uani 1 1 d . . .
H2A H 1.2739 0.6923 0.3882 0.043 Uiso 1 1 d R . .
C3 C 1.4135(5) 0.7875(6) 0.4343(3) 0.0365(12) Uani 1 1 d . . .
H3A H 1.4429 0.7074 0.4125 0.044 Uiso 1 1 d R . .
C4 C 1.4686(4) 0.9074(5) 0.4146(3) 0.0292(11) Uani 1 1 d . . .
C5 C 1.4007(5) 1.0194(6) 0.3803(3) 0.0382(13) Uani 1 1 d . . .
H5B H 1.4248 1.0379 0.3359 0.046 Uiso 1 1 d R . .
C6 C 1.2796(4) 1.0063(6) 0.3612(3) 0.0348(12) Uani 1 1 d . . .
H6A H 1.2497 1.0849 0.3837 0.042 Uiso 1 1 d R . .
C7 C 1.5982(5) 0.9124(6) 0.4329(3) 0.0339(12) Uani 1 1 d . . .
C8 C 1.2079(5) 0.8892(6) 0.1474(3) 0.0361(12) Uani 1 1 d . . .
H8A H 1.1645 0.8683 0.0988 0.043 Uiso 1 1 d R . .
C9 C 1.3247(4) 0.8827(6) 0.1463(3) 0.0366(13) Uani 1 1 d . . .
H9A H 1.3288 0.8644 0.0968 0.044 Uiso 1 1 d R . .
C10 C 1.3965(4) 0.9996(6) 0.1697(3) 0.0314(11) Uani 1 1 d . . .
C11 C 1.3444(4) 1.1211(6) 0.1913(3) 0.0357(12) Uani 1 1 d . . .
H11A H 1.3575 1.1973 0.1602 0.043 Uiso 1 1 d R . .
C12 C 1.2260(4) 1.1195(6) 0.1881(3) 0.0354(12) Uani 1 1 d . . .
H12A H 1.2189 1.1437 0.2364 0.042 Uiso 1 1 d R . .
C13 C 0.6879(5) 0.9105(6) 0.1304(3) 0.0369(13) Uani 1 1 d . . .
H13A H 0.7087 0.8116 0.1334 0.044 Uiso 1 1 d R . .
C14 C 0.5688(5) 0.9160(6) 0.1232(3) 0.0365(13) Uani 1 1 d . . .
H14A H 0.5413 0.8200 0.1237 0.044 Uiso 1 1 d R . .
C15 C 0.5238(4) 0.9922(6) 0.1742(3) 0.0319(11) Uani 1 1 d . . .
C16 C 0.6044(5) 1.0604(7) 0.2301(3) 0.0451(15) Uani 1 1 d . . .
H16A H 0.5925 1.0239 0.2754 0.054 Uiso 1 1 d R . .
C17 C 0.7226(5) 1.0461(7) 0.2338(3) 0.0434(14) Uani 1 1 d . . .
H17A H 0.7509 1.1417 0.2328 0.052 Uiso 1 1 d R . .
H1WC H 0.9250 0.7829 0.4595 0.052 Uiso 1 1 d R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.225(3) 2_755 ?
Cd1 O1 2.227(3) . ?
Cd1 O6 2.302(3) . ?
Cd1 N2 2.364(4) . ?
Cd1 N1 2.367(4) . ?
Cd1 O7 2.435(4) . ?
P1 O2 1.503(4) . ?
P1 O3 1.526(4) . ?
P1 O1 1.529(3) . ?
O2 Cd1 2.225(3) 2_745 ?
O4 C7 1.218(7) . ?
O5 C7 1.312(7) . ?
O5 H5A 0.8501 . ?
O6 H6C 0.8500 . ?
O6 H6B 0.8500 . ?
O7 H7A 0.8499 . ?
O7 H7B 0.8500 . ?
O1W H1WB 0.8499 . ?
O1W H1WC 1.0363 . ?
O2W H2WA 0.8501 . ?
O2W H2WC 0.8500 . ?
N1 C8 1.335(7) . ?
N1 C12 1.342(7) . ?
N2 C17 1.338(7) . ?
N2 C13 1.341(7) . ?
C1 C6 1.387(7) . ?
C1 C2 1.396(7) . ?
C2 C3 1.374(7) . ?
C2 H2A 0.9600 . ?
C3 C4 1.394(7) . ?
C3 H3A 0.9601 . ?
C4 C5 1.388(7) . ?
C4 C7 1.486(7) . ?
C5 C6 1.394(7) . ?
C5 H5B 0.9603 . ?
C6 H6A 0.9600 . ?
C8 C9 1.383(7) . ?
C8 H8A 0.9600 . ?
C9 C10 1.394(7) . ?
C9 H9A 0.9600 . ?
C10 C11 1.401(7) . ?
C10 C15 1.485(7) 1_655 ?
C11 C12 1.382(7) . ?
C11 H11A 0.9601 . ?
C12 H12A 0.9599 . ?
C13 C14 1.379(7) . ?
C13 H13A 0.9601 . ?
C14 C15 1.398(7) . ?
C14 H14A 0.9600 . ?
C15 C16 1.398(8) . ?
C15 C10 1.485(7) 1_455 ?
C16 C17 1.384(8) . ?
C16 H16A 0.9599 . ?
C17 H17A 0.9601 . ?

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 Cd1 O1 86.09(12) 2_755 . ?
O2 Cd1 O6 162.99(13) 2_755 . ?
O1 Cd1 O6 110.80(12) . . ?
O2 Cd1 N2 91.72(14) 2_755 . ?
O1 Cd1 N2 92.52(14) . . ?
O6 Cd1 N2 85.77(14) . . ?
O2 Cd1 N1 92.20(14) 2_755 . ?
O1 Cd1 N1 95.27(14) . . ?
O6 Cd1 N1 88.28(14) . . ?
N2 Cd1 N1 171.50(15) . . ?
O2 Cd1 O7 84.31(13) 2_755 . ?
O1 Cd1 O7 170.23(12) . . ?
O6 Cd1 O7 78.74(13) . . ?
N2 Cd1 O7 85.96(15) . . ?
N1 Cd1 O7 86.93(15) . . ?
O2 P1 O3 113.7(2) . . ?
O2 P1 O1 111.10(19) . . ?
O3 P1 O1 111.3(2) . . ?
P1 O1 Cd1 123.03(19) . . ?
P1 O2 Cd1 142.2(2) . 2_745 ?
C7 O5 H5A 108.9 . . ?
Cd1 O6 H6C 109.1 . . ?
Cd1 O6 H6B 109.4 . . ?
H6C O6 H6B 109.6 . . ?
Cd1 O7 H7A 109.4 . . ?
Cd1 O7 H7B 109.3 . . ?
H7A O7 H7B 109.5 . . ?
H1WB O1W H1WC 116.5 . . ?
H2WA O2W H2WC 109.5 . . ?
C8 N1 C12 117.6(4) . . ?
C8 N1 Cd1 121.0(3) . . ?
C12 N1 Cd1 121.0(3) . . ?
C17 N2 C13 117.0(5) . . ?
C17 N2 Cd1 119.1(3) . . ?
C13 N2 Cd1 123.2(3) . . ?
C6 C1 C2 117.9(5) . . ?
C3 C2 C1 121.3(5) . . ?
C3 C2 H2A 107.3 . . ?
C1 C2 H2A 106.4 . . ?
C2 C3 C4 120.5(5) . . ?
C2 C3 H3A 107.1 . . ?
C4 C3 H3A 106.5 . . ?
C5 C4 C3 119.0(5) . . ?
C5 C4 C7 122.2(5) . . ?
C3 C4 C7 118.7(5) . . ?
C4 C5 C6 119.8(5) . . ?
C4 C5 H5B 106.7 . . ?
C6 C5 H5B 106.5 . . ?
C1 C6 C5 121.4(5) . . ?
C1 C6 H6A 106.4 . . ?
C5 C6 H6A 106.0 . . ?
O4 C7 O5 124.0(5) . . ?
O4 C7 C4 122.0(5) . . ?
O5 C7 C4 113.9(5) . . ?
N1 C8 C9 123.0(5) . . ?
N1 C8 H8A 106.3 . . ?
C9 C8 H8A 106.6 . . ?
C8 C9 C10 119.5(5) . . ?
C8 C9 H9A 107.3 . . ?
C10 C9 H9A 106.6 . . ?
C9 C10 C11 117.5(5) . . ?
C9 C10 C15 120.7(5) . 1_655 ?
C11 C10 C15 121.8(5) . 1_655 ?
C12 C11 C10 118.9(5) . . ?
C12 C11 H11A 106.6 . . ?
C10 C11 H11A 106.7 . . ?
N1 C12 C11 123.3(5) . . ?
N1 C12 H12A 105.8 . . ?
C11 C12 H12A 105.3 . . ?
N2 C13 C14 123.7(5) . . ?
N2 C13 H13A 105.7 . . ?
C14 C13 H13A 106.4 . . ?
C13 C14 C15 119.4(5) . . ?
C13 C14 H14A 107.6 . . ?
C15 C14 H14A 107.0 . . ?
C14 C15 C16 116.9(5) . . ?
C14 C15 C10 121.6(5) . 1_455 ?
C16 C15 C10 121.4(5) . 1_455 ?
C17 C16 C15 119.5(5) . . ?
C17 C16 H16A 105.9 . . ?
C15 C16 H16A 106.9 . . ?
N2 C17 C16 123.3(5) . . ?
N2 C17 H17A 105.5 . . ?
C16 C17 H17A 105.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A O2W 0.85 1.72 2.549(5) 162.6 1_665
O6 H6B O1 0.85 2.03 2.735(5) 139.4 2_745
O7 H7A O1W 0.85 2.57 3.334(6) 149.8 2_755
O7 H7B O1W 0.85 1.99 2.714(5) 142.6 4_575
O1W H1WB O4 0.85 1.96 2.728(5) 150.4 1_455
O2W H2WA O3 0.85 1.89 2.711(5) 163.4 3_766
O2W H2WC O3 0.85 2.05 2.847(6) 156.9 1_545

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.110
_database_code_depnum_ccdc_archive 'CCDC 948274'
