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

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_mo_20111219d_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H24 Er N3 O10 P3, Cl O4, 3(H2 O)'
_chemical_formula_sum            'C9 H30 Cl Er N3 O17 P3'
_chemical_formula_weight         747.98

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.0898(8)
_cell_length_b                   9.1926(8)
_cell_length_c                   15.1167(14)
_cell_angle_alpha                88.3976(12)
_cell_angle_beta                 75.9926(10)
_cell_angle_gamma                75.8700(11)
_cell_volume                     1187.84(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6301
_cell_measurement_theta_min      2.382
_cell_measurement_theta_max      28.318

_exptl_crystal_description       rod-like
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             742
_exptl_absorpt_coefficient_mu    3.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2440
_exptl_absorpt_correction_T_max  0.8277
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 APEX duo'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8722
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4100
_reflns_number_gt                3944
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0000P)²+1.9643P] 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         4100
_refine_ls_number_parameters     344
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0714
_refine_ls_wR_factor_gt          0.0702
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      0.995
_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
Er1 Er 0.199805(17) 0.213204(17) 0.499554(10) 0.00886(8) Uani 1 1 d . . .
P1 P 0.46402(11) 0.03477(11) 0.64451(7) 0.0110(2) Uani 1 1 d . . .
P2 P -0.04349(11) 0.00245(11) 0.63092(7) 0.0106(2) Uani 1 1 d . . .
P3 P 0.02825(12) 0.54585(11) 0.64361(7) 0.0111(2) Uani 1 1 d . . .
C1 C 0.1164(5) 0.0226(5) 0.8776(3) 0.0144(8) Uani 1 1 d . . .
H1A H 0.1941 -0.0510 0.9000 0.017 Uiso 1 1 calc R . .
H1B H 0.0673 0.1023 0.9237 0.017 Uiso 1 1 calc R . .
C2 C -0.0059(5) -0.0507(5) 0.8573(3) 0.0150(8) Uani 1 1 d . . .
H2A H 0.0447 -0.1392 0.8179 0.018 Uiso 1 1 calc R . .
H2B H -0.0670 -0.0808 0.9136 0.018 Uiso 1 1 calc R . .
C3 C -0.2248(5) 0.1739(5) 0.8737(3) 0.0150(8) Uani 1 1 d . . .
H3A H -0.1901 0.1851 0.9284 0.018 Uiso 1 1 calc R . .
H3B H -0.3225 0.1435 0.8915 0.018 Uiso 1 1 calc R . .
C4 C -0.2504(5) 0.3229(5) 0.8266(3) 0.0165(9) Uani 1 1 d . . .
H4A H -0.3193 0.3227 0.7866 0.020 Uiso 1 1 calc R . .
H4B H -0.3015 0.4032 0.8722 0.020 Uiso 1 1 calc R . .
C5 C 0.0171(5) 0.3541(5) 0.8288(3) 0.0143(8) Uani 1 1 d . . .
H5A H -0.0250 0.3239 0.8898 0.017 Uiso 1 1 calc R . .
H5B H 0.0264 0.4563 0.8338 0.017 Uiso 1 1 calc R . .
C6 C 0.1809(4) 0.2527(4) 0.7923(3) 0.0140(8) Uani 1 1 d . . .
H6A H 0.2221 0.2828 0.7311 0.017 Uiso 1 1 calc R . .
H6B H 0.2476 0.2709 0.8298 0.017 Uiso 1 1 calc R . .
C7 C 0.3605(4) -0.0041(5) 0.7581(3) 0.0132(8) Uani 1 1 d . . .
H7A H 0.3612 -0.1099 0.7598 0.016 Uiso 1 1 calc R . .
H7B H 0.4175 0.0146 0.8014 0.016 Uiso 1 1 calc R . .
C8 C -0.1688(5) -0.0006(5) 0.7437(3) 0.0150(8) Uani 1 1 d . . .
H8A H -0.2732 0.0595 0.7452 0.018 Uiso 1 1 calc R . .
H8B H -0.1755 -0.1027 0.7575 0.018 Uiso 1 1 calc R . .
C9 C -0.1378(5) 0.4977(4) 0.7226(3) 0.0155(9) Uani 1 1 d . . .
H9A H -0.1861 0.5789 0.7678 0.019 Uiso 1 1 calc R . .
H9B H -0.2144 0.4907 0.6890 0.019 Uiso 1 1 calc R . .
N1 N 0.1933(4) 0.0861(4) 0.7888(2) 0.0125(7) Uani 1 1 d . . .
H1C H 0.1441 0.0694 0.7466 0.015 Uiso 1 1 d R . .
N2 N -0.1074(4) 0.0588(4) 0.8125(2) 0.0141(7) Uani 1 1 d . . .
N3 N -0.0995(4) 0.3531(4) 0.7716(2) 0.0132(7) Uani 1 1 d . . .
H3C H -0.0552 0.2787 0.7289 0.016 Uiso 1 1 d R . .
O1 O 0.3489(3) 0.0847(3) 0.58813(19) 0.0156(6) Uani 1 1 d . . .
O2 O 0.5869(3) -0.1065(3) 0.61441(19) 0.0152(6) Uani 1 1 d . . .
O3 O 0.5307(3) 0.1701(3) 0.6657(2) 0.0162(6) Uani 1 1 d . . .
H3D H 0.5670 0.2066 0.6177 0.024 Uiso 1 1 calc R . .
O4 O -0.0010(3) 0.1537(3) 0.62092(18) 0.0123(6) Uani 1 1 d . . .
O5 O 0.1133(3) -0.1171(3) 0.63206(19) 0.0152(6) Uani 1 1 d . . .
H5C H 0.0930 -0.1939 0.6551 0.023 Uiso 1 1 calc R . .
O6 O -0.1271(3) -0.0323(3) 0.56317(18) 0.0122(6) Uani 1 1 d . . .
O7 O 0.1387(3) 0.3985(3) 0.60528(18) 0.0139(6) Uani 1 1 d . . .
O8 O -0.0451(3) 0.6418(3) 0.5762(2) 0.0171(6) Uani 1 1 d . . .
O9 O 0.1020(3) 0.6339(3) 0.69710(19) 0.0147(6) Uani 1 1 d . . .
Cl1 Cl 0.68359(13) 0.72639(13) 0.98352(8) 0.0283(3) Uani 1 1 d DU . .
O10 O 0.628(3) 0.8557(18) 1.0438(14) 0.036(4) Uani 0.46(5) 1 d PDU A 1
O11 O 0.8415(14) 0.655(3) 0.9865(18) 0.052(4) Uani 0.46(5) 1 d PDU A 1
O12 O 0.675(3) 0.766(3) 0.8923(7) 0.052(4) Uani 0.46(5) 1 d PDU A 1
O13 O 0.586(2) 0.6242(19) 1.014(2) 0.051(4) Uani 0.46(5) 1 d PDU A 1
O10' O 0.667(3) 0.8689(13) 1.0260(14) 0.034(3) Uani 0.54(5) 1 d PDU A 2
O11' O 0.8472(10) 0.652(2) 0.9591(17) 0.057(4) Uani 0.54(5) 1 d PDU A 2
O12' O 0.629(3) 0.749(2) 0.9017(10) 0.058(4) Uani 0.54(5) 1 d PDU A 2
O13' O 0.5934(17) 0.6424(19) 1.0455(15) 0.047(4) Uani 0.54(5) 1 d PDU A 2
O1W O 0.3694(3) 0.3876(3) 0.4471(2) 0.0210(7) Uani 1 1 d . . .
H1WA H 0.3385 0.4723 0.4755 0.031 Uiso 1 1 d R . .
H1WB H 0.4245 0.3938 0.3937 0.031 Uiso 1 1 d R . .
O2W O 0.5864(4) 0.4082(5) 0.2913(3) 0.0386(9) Uani 1 1 d . . .
H2WA H 0.6653 0.4295 0.3036 0.058 Uiso 1 1 d R . .
H2WB H 0.6069 0.3778 0.2360 0.058 Uiso 1 1 d R . .
O3W O 0.6518(4) 0.2964(4) 0.5160(2) 0.0257(7) Uani 1 1 d . . .
H3WB H 0.7262 0.2316 0.4825 0.039 Uiso 1 1 d R . .
H3WA H 0.5815 0.3297 0.4873 0.039 Uiso 1 1 d R . .
O4W O 0.3481(5) 0.6663(5) 0.8982(3) 0.0503(11) Uani 1 1 d . . .
H4WA H 0.4407 0.6763 0.8906 0.076 Uiso 1 1 d R . .
H4WB H 0.3481 0.5830 0.9241 0.076 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
Er1 O8 2.201(3) 2_566 ?
Er1 O7 2.241(3) . ?
Er1 O6 2.242(3) 2_556 ?
Er1 O1 2.243(3) . ?
Er1 O2 2.288(3) 2_656 ?
Er1 O4 2.410(3) . ?
Er1 O1W 2.473(3) . ?
P1 O1 1.486(3) . ?
P1 O2 1.490(3) . ?
P1 O3 1.581(3) . ?
P1 C7 1.819(4) . ?
P2 O6 1.498(3) . ?
P2 O4 1.526(3) . ?
P2 O5 1.577(3) . ?
P2 C8 1.810(4) . ?
P3 O8 1.501(3) . ?
P3 O7 1.509(3) . ?
P3 O9 1.524(3) . ?
P3 C9 1.824(4) . ?
C1 C2 1.525(6) . ?
C1 N1 1.527(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.461(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N2 1.463(5) . ?
C3 C4 1.519(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N3 1.507(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N3 1.523(5) . ?
C5 C6 1.531(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N1 1.509(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N1 1.509(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N2 1.468(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N3 1.510(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
N1 H1C 0.9000 . ?
N3 H3C 0.9000 . ?
O2 Er1 2.288(3) 2_656 ?
O3 H3D 0.8200 . ?
O5 H5C 0.8200 . ?
O6 Er1 2.242(3) 2_556 ?
O8 Er1 2.201(3) 2_566 ?
Cl1 O10 1.429(8) . ?
Cl1 O13' 1.429(7) . ?
Cl1 O12 1.431(8) . ?
Cl1 O12' 1.432(7) . ?
Cl1 O10' 1.433(7) . ?
Cl1 O11 1.437(8) . ?
Cl1 O11' 1.439(7) . ?
Cl1 O13 1.440(8) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8499 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8502 . ?
O3W H3WB 0.8500 . ?
O3W H3WA 0.8500 . ?
O4W H4WA 0.8485 . ?
O4W H4WB 0.8504 . ?

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 Er1 O7 89.20(10) 2_566 . ?
O8 Er1 O6 82.09(10) 2_566 2_556 ?
O7 Er1 O6 148.33(10) . 2_556 ?
O8 Er1 O1 173.99(10) 2_566 . ?
O7 Er1 O1 84.81(10) . . ?
O6 Er1 O1 102.82(10) 2_556 . ?
O8 Er1 O2 102.33(10) 2_566 2_656 ?
O7 Er1 O2 136.25(10) . 2_656 ?
O6 Er1 O2 75.42(10) 2_556 2_656 ?
O1 Er1 O2 82.41(10) . 2_656 ?
O8 Er1 O4 97.62(10) 2_566 . ?
O7 Er1 O4 74.54(9) . . ?
O6 Er1 O4 76.52(9) 2_556 . ?
O1 Er1 O4 80.36(10) . . ?
O2 Er1 O4 142.69(10) 2_656 . ?
O8 Er1 O1W 83.79(11) 2_566 . ?
O7 Er1 O1W 71.40(10) . . ?
O6 Er1 O1W 136.90(10) 2_556 . ?
O1 Er1 O1W 94.69(10) . . ?
O2 Er1 O1W 68.21(10) 2_656 . ?
O4 Er1 O1W 145.90(9) . . ?
O1 P1 O2 117.17(17) . . ?
O1 P1 O3 110.36(17) . . ?
O2 P1 O3 113.64(16) . . ?
O1 P1 C7 108.70(17) . . ?
O2 P1 C7 104.03(17) . . ?
O3 P1 C7 101.39(18) . . ?
O6 P2 O4 115.34(16) . . ?
O6 P2 O5 114.58(15) . . ?
O4 P2 O5 105.56(15) . . ?
O6 P2 C8 107.66(17) . . ?
O4 P2 C8 108.11(17) . . ?
O5 P2 C8 104.97(18) . . ?
O8 P3 O7 115.30(17) . . ?
O8 P3 O9 111.62(16) . . ?
O7 P3 O9 111.87(16) . . ?
O8 P3 C9 103.35(18) . . ?
O7 P3 C9 105.88(17) . . ?
O9 P3 C9 108.04(18) . . ?
C2 C1 N1 107.6(3) . . ?
C2 C1 H1A 110.2 . . ?
N1 C1 H1A 110.2 . . ?
C2 C1 H1B 110.2 . . ?
N1 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
N2 C2 C1 108.0(3) . . ?
N2 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
N2 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
N2 C3 C4 110.2(3) . . ?
N2 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
N2 C3 H3B 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N3 C4 C3 112.3(3) . . ?
N3 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
N3 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
N3 C5 C6 115.4(3) . . ?
N3 C5 H5A 108.4 . . ?
C6 C5 H5A 108.4 . . ?
N3 C5 H5B 108.4 . . ?
C6 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
N1 C6 C5 116.6(3) . . ?
N1 C6 H6A 108.1 . . ?
C5 C6 H6A 108.1 . . ?
N1 C6 H6B 108.1 . . ?
C5 C6 H6B 108.1 . . ?
H6A C6 H6B 107.3 . . ?
N1 C7 P1 115.3(3) . . ?
N1 C7 H7A 108.5 . . ?
P1 C7 H7A 108.5 . . ?
N1 C7 H7B 108.5 . . ?
P1 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
N2 C8 P2 110.6(3) . . ?
N2 C8 H8A 109.5 . . ?
P2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
P2 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N3 C9 P3 115.3(3) . . ?
N3 C9 H9A 108.5 . . ?
P3 C9 H9A 108.5 . . ?
N3 C9 H9B 108.5 . . ?
P3 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C6 N1 C7 112.3(3) . . ?
C6 N1 C1 115.2(3) . . ?
C7 N1 C1 108.4(3) . . ?
C6 N1 H1C 107.0 . . ?
C7 N1 H1C 106.6 . . ?
C1 N1 H1C 106.8 . . ?
C2 N2 C3 114.8(3) . . ?
C2 N2 C8 116.6(3) . . ?
C3 N2 C8 113.3(3) . . ?
C4 N3 C9 108.3(3) . . ?
C4 N3 C5 112.9(3) . . ?
C9 N3 C5 112.6(3) . . ?
C4 N3 H3C 107.7 . . ?
C9 N3 H3C 107.6 . . ?
C5 N3 H3C 107.5 . . ?
P1 O1 Er1 165.11(19) . . ?
P1 O2 Er1 143.37(18) . 2_656 ?
P1 O3 H3D 109.5 . . ?
P2 O4 Er1 124.89(14) . . ?
P2 O5 H5C 109.5 . . ?
P2 O6 Er1 145.24(17) . 2_556 ?
P3 O7 Er1 146.22(17) . . ?
P3 O8 Er1 167.6(2) . 2_566 ?
O10 Cl1 O13' 92.2(9) . . ?
O10 Cl1 O12 111.1(10) . . ?
O13' Cl1 O12 128.5(9) . . ?
O10 Cl1 O12' 113.0(14) . . ?
O13' Cl1 O12' 109.8(7) . . ?
O12 Cl1 O12' 19.0(9) . . ?
O10 Cl1 O10' 17.1(10) . . ?
O13' Cl1 O10' 108.7(7) . . ?
O12 Cl1 O10' 102.4(13) . . ?
O12' Cl1 O10' 109.7(9) . . ?
O10 Cl1 O11 109.0(9) . . ?
O13' Cl1 O11 103.1(14) . . ?
O12 Cl1 O11 110.7(9) . . ?
O12' Cl1 O11 124.4(11) . . ?
O10' Cl1 O11 100.0(14) . . ?
O10 Cl1 O11' 120.3(12) . . ?
O13' Cl1 O11' 112.2(8) . . ?
O12 Cl1 O11' 95.0(11) . . ?
O12' Cl1 O11' 108.2(8) . . ?
O10' Cl1 O11' 108.1(8) . . ?
O11 Cl1 O11' 16.2(12) . . ?
O10 Cl1 O13 108.7(8) . . ?
O13' Cl1 O13 21.7(7) . . ?
O12 Cl1 O13 107.9(8) . . ?
O12' Cl1 O13 90.0(10) . . ?
O10' Cl1 O13 125.8(9) . . ?
O11 Cl1 O13 109.4(10) . . ?
O11' Cl1 O13 112.6(14) . . ?
Er1 O1W H1WA 114.6 . . ?
Er1 O1W H1WB 127.7 . . ?
H1WA O1W H1WB 111.2 . . ?
H2WA O2W H2WB 111.0 . . ?
H3WB O3W H3WA 109.5 . . ?
H4WA O4W H4WB 105.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 -52.3(4) . . . . ?
N2 C3 C4 N3 -41.1(5) . . . . ?
N3 C5 C6 N1 -64.4(5) . . . . ?
O1 P1 C7 N1 -28.9(3) . . . . ?
O2 P1 C7 N1 -154.5(3) . . . . ?
O3 P1 C7 N1 87.4(3) . . . . ?
O6 P2 C8 N2 -169.8(3) . . . . ?
O4 P2 C8 N2 -44.6(3) . . . . ?
O5 P2 C8 N2 67.7(3) . . . . ?
O8 P3 C9 N3 154.1(3) . . . . ?
O7 P3 C9 N3 32.5(3) . . . . ?
O9 P3 C9 N3 -87.5(3) . . . . ?
C5 C6 N1 C7 -176.0(3) . . . . ?
C5 C6 N1 C1 -51.2(4) . . . . ?
P1 C7 N1 C6 -60.7(4) . . . . ?
P1 C7 N1 C1 170.9(3) . . . . ?
C2 C1 N1 C6 121.7(3) . . . . ?
C2 C1 N1 C7 -111.5(3) . . . . ?
C1 C2 N2 C3 -77.8(4) . . . . ?
C1 C2 N2 C8 146.2(3) . . . . ?
C4 C3 N2 C2 144.6(4) . . . . ?
C4 C3 N2 C8 -78.0(4) . . . . ?
P2 C8 N2 C2 -93.4(4) . . . . ?
P2 C8 N2 C3 129.9(3) . . . . ?
C3 C4 N3 C9 176.2(3) . . . . ?
C3 C4 N3 C5 -58.3(4) . . . . ?
P3 C9 N3 C4 -174.6(3) . . . . ?
P3 C9 N3 C5 59.8(4) . . . . ?
C6 C5 N3 C4 128.0(4) . . . . ?
C6 C5 N3 C9 -109.0(4) . . . . ?
O2 P1 O1 Er1 -120.8(7) . . . . ?
O3 P1 O1 Er1 11.4(7) . . . . ?
C7 P1 O1 Er1 121.8(7) . . . . ?
O8 Er1 O1 P1 -57.1(13) 2_566 . . . ?
O7 Er1 O1 P1 -52.8(7) . . . . ?
O6 Er1 O1 P1 158.4(7) 2_556 . . . ?
O2 Er1 O1 P1 85.3(7) 2_656 . . . ?
O4 Er1 O1 P1 -128.0(7) . . . . ?
O1W Er1 O1 P1 18.0(7) . . . . ?
O1 P1 O2 Er1 65.8(3) . . . 2_656 ?
O3 P1 O2 Er1 -64.9(3) . . . 2_656 ?
C7 P1 O2 Er1 -174.2(3) . . . 2_656 ?
O6 P2 O4 Er1 -71.7(2) . . . . ?
O5 P2 O4 Er1 55.9(2) . . . . ?
C8 P2 O4 Er1 167.82(18) . . . . ?
O8 Er1 O4 P2 106.39(19) 2_566 . . . ?
O7 Er1 O4 P2 -166.6(2) . . . . ?
O6 Er1 O4 P2 26.45(18) 2_556 . . . ?
O1 Er1 O4 P2 -79.34(19) . . . . ?
O2 Er1 O4 P2 -15.7(3) 2_656 . . . ?
O1W Er1 O4 P2 -163.44(16) . . . . ?
O4 P2 O6 Er1 164.2(2) . . . 2_556 ?
O5 P2 O6 Er1 41.4(3) . . . 2_556 ?
C8 P2 O6 Er1 -75.0(3) . . . 2_556 ?
O8 P3 O7 Er1 -29.2(4) . . . . ?
O9 P3 O7 Er1 -158.1(3) . . . . ?
C9 P3 O7 Er1 84.4(3) . . . . ?
O8 Er1 O7 P3 15.1(3) 2_566 . . . ?
O6 Er1 O7 P3 -58.3(4) 2_556 . . . ?
O1 Er1 O7 P3 -164.4(3) . . . . ?
O2 Er1 O7 P3 122.3(3) 2_656 . . . ?
O4 Er1 O7 P3 -83.0(3) . . . . ?
O1W Er1 O7 P3 98.9(3) . . . . ?
O7 P3 O8 Er1 132.3(8) . . . 2_566 ?
O9 P3 O8 Er1 -98.6(9) . . . 2_566 ?
C9 P3 O8 Er1 17.3(9) . . . 2_566 ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.597
_refine_diff_density_min         -2.201
_refine_diff_density_rms         0.139
_database_code_depnum_ccdc_archive 'CCDC 992503'
#######################################################################
#
#                 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_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H24 N3 O10 P3 Y, Cl O4, 3(H2 O)'
_chemical_formula_sum            'C9 H30 Cl N3 O17 P3 Y'
_chemical_formula_weight         669.63

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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.133(5)
_cell_length_b                   9.226(5)
_cell_length_c                   15.198(8)
_cell_angle_alpha                88.281(10)
_cell_angle_beta                 76.324(9)
_cell_angle_gamma                75.787(9)
_cell_volume                     1205.7(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1575
_cell_measurement_theta_min      2.368
_cell_measurement_theta_max      25.821

_exptl_crystal_description       rod-like
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684
_exptl_absorpt_coefficient_mu    2.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1864
_exptl_absorpt_correction_T_max  0.7291
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX 2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6548
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0911
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4128
_reflns_number_gt                3293
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.1196P)²+0.4422P] 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         4128
_refine_ls_number_parameters     344
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.1909
_refine_ls_wR_factor_gt          0.1764
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.003
_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
Y1 Y 0.29958(7) 0.78798(6) 1.00092(4) 0.0168(2) Uani 1 1 d . . .
P1 P 0.03553(19) 0.96390(19) 0.85619(11) 0.0200(4) Uani 1 1 d . . .
P3 P 0.4709(2) 0.45560(18) 0.85843(11) 0.0206(4) Uani 1 1 d . . .
P2 P 0.5414(2) 0.99927(19) 0.86847(11) 0.0198(4) Uani 1 1 d . . .
C6 C 0.3174(8) 0.7468(8) 0.7101(5) 0.0259(15) Uani 1 1 d . . .
H6A H 0.2775 0.7172 0.7711 0.031 Uiso 1 1 calc R . .
H6B H 0.2508 0.7274 0.6730 0.031 Uiso 1 1 calc R . .
C5 C 0.4795(8) 0.6478(8) 0.6744(5) 0.0268(16) Uani 1 1 d . . .
H5B H 0.5207 0.6793 0.6141 0.032 Uiso 1 1 calc R . .
H5A H 0.4709 0.5460 0.6687 0.032 Uiso 1 1 calc R . .
C4 C 0.7469(8) 0.6778(8) 0.6767(5) 0.0309(17) Uani 1 1 d . . .
H4A H 0.7984 0.5976 0.6318 0.037 Uiso 1 1 calc R . .
H4B H 0.8149 0.6790 0.7168 0.037 Uiso 1 1 calc R . .
C3 C 0.7195(9) 0.8263(8) 0.6293(5) 0.0310(17) Uani 1 1 d . . .
H3A H 0.8163 0.8569 0.6111 0.037 Uiso 1 1 calc R . .
H3B H 0.6841 0.8144 0.5752 0.037 Uiso 1 1 calc R . .
C2 C 0.5012(9) 1.0499(8) 0.6445(5) 0.0287(16) Uani 1 1 d . . .
H2B H 0.5612 1.0791 0.5882 0.034 Uiso 1 1 calc R . .
H2A H 0.4520 1.1388 0.6831 0.034 Uiso 1 1 calc R . .
C1 C 0.3780(8) 0.9783(8) 0.6253(4) 0.0261(15) Uani 1 1 d . . .
H1A H 0.3001 1.0525 0.6036 0.031 Uiso 1 1 calc R . .
H1B H 0.4253 0.8995 0.5791 0.031 Uiso 1 1 calc R . .
C7 C 0.1368(8) 1.0023(8) 0.7436(5) 0.0258(15) Uani 1 1 d . . .
H7A H 0.0799 0.9824 0.7008 0.031 Uiso 1 1 calc R . .
H7B H 0.1344 1.1080 0.7414 0.031 Uiso 1 1 calc R . .
C9 C 0.6342(8) 0.5050(8) 0.7796(5) 0.0269(15) Uani 1 1 d . . .
H9A H 0.7108 0.5123 0.8129 0.032 Uiso 1 1 calc R . .
H9B H 0.6821 0.4241 0.7348 0.032 Uiso 1 1 calc R . .
C8 C 0.6657(9) 1.0016(8) 0.7575(4) 0.0275(16) Uani 1 1 d . . .
H8B H 0.6725 1.1033 0.7433 0.033 Uiso 1 1 calc R . .
H8A H 0.7695 0.9416 0.7565 0.033 Uiso 1 1 calc R . .
N1 N 0.3038(6) 0.9146(6) 0.7125(4) 0.0229(12) Uani 1 1 d . . .
H1C H 0.3537 0.9318 0.7549 0.028 Uiso 1 1 calc R . .
N3 N 0.5956(6) 0.6475(6) 0.7310(4) 0.0234(12) Uani 1 1 d . . .
H3C H 0.5517 0.7224 0.7738 0.028 Uiso 1 1 calc R . .
N2 N 0.6033(7) 0.9416(6) 0.6894(4) 0.0228(12) Uani 1 1 d . . .
O1 O 0.1517(5) 0.9141(6) 0.9119(3) 0.0283(11) Uani 1 1 d . . .
O2 O -0.0864(5) 1.1016(5) 0.8871(3) 0.0268(11) Uani 1 1 d . . .
O3 O -0.0301(6) 0.8312(5) 0.8362(3) 0.0296(11) Uani 1 1 d . . .
H3D H -0.0702 0.7982 0.8841 0.044 Uiso 1 1 calc R . .
O7 O 0.3636(5) 0.6013(5) 0.8961(3) 0.0242(10) Uani 1 1 d . . .
O9 O 0.3966(6) 0.3686(5) 0.8055(3) 0.0272(11) Uani 1 1 d . . .
O8 O 0.5459(6) 0.3586(5) 0.9252(3) 0.0295(11) Uani 1 1 d . . .
O4 O 0.5007(5) 0.8477(5) 0.8799(3) 0.0219(10) Uani 1 1 d . . .
O5 O 0.3865(5) 1.1161(5) 0.8660(3) 0.0275(11) Uani 1 1 d . . .
H5C H 0.4060 1.1939 0.8448 0.041 Uiso 1 1 calc R . .
O6 O 0.6231(5) 1.0359(5) 0.9357(3) 0.0237(10) Uani 1 1 d . . .
Cl1 Cl 0.1808(3) 0.7243(3) 0.48196(17) 0.0630(7) Uani 1 1 d DU . .
O10 O 0.0804(16) 0.6302(14) 0.5039(15) 0.093(5) Uani 0.57(2) 1 d PDU A 1
O11 O 0.196(3) 0.7687(17) 0.3933(7) 0.111(5) Uani 0.57(2) 1 d PDU A 1
O12 O 0.3321(14) 0.6431(17) 0.4928(14) 0.118(6) Uani 0.57(2) 1 d PDU A 1
O13 O 0.131(2) 0.8485(13) 0.5423(9) 0.080(5) Uani 0.57(2) 1 d PDU A 1
O10' O 0.105(2) 0.646(2) 0.5496(14) 0.097(6) Uani 0.43(2) 1 d PDU A 2
O11' O 0.109(3) 0.748(2) 0.4096(14) 0.104(6) Uani 0.43(2) 1 d PDU A 2
O12' O 0.3381(16) 0.639(2) 0.4489(17) 0.124(7) Uani 0.43(2) 1 d PDU A 2
O13' O 0.187(3) 0.8619(15) 0.5166(15) 0.079(5) Uani 0.43(2) 1 d PDU A 2
O1W O 0.1311(6) 0.6138(6) 1.0520(4) 0.0391(13) Uani 1 1 d . . .
H1WA H 0.0737 0.6424 1.1042 0.059 Uiso 1 1 d R . .
H1WB H 0.1877 0.5294 1.0609 0.059 Uiso 1 1 d R . .
O2W O 0.1647(9) 0.2948(7) 1.0199(5) 0.075(2) Uani 1 1 d . . .
H2WA H 0.1480 0.3601 0.9804 0.112 Uiso 1 1 d R . .
H2WB H 0.2477 0.2287 0.9982 0.112 Uiso 1 1 d R . .
O3W O 0.9153(8) 0.5864(10) 0.2063(5) 0.081(3) Uani 1 1 d . . .
H3WA H 0.9035 0.6333 0.2556 0.121 Uiso 1 1 d R . .
H3WB H 0.8283 0.5767 0.1997 0.121 Uiso 1 1 d R . .
O4W O 0.8447(15) 0.6624(12) 0.3949(8) 0.138(5) Uani 1 1 d . . .
H4WA H 0.8974 0.5724 0.3943 0.207 Uiso 1 1 d R . .
H4WB H 0.8540 0.7125 0.4385 0.207 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
Y1 O8 2.191(5) 2_667 ?
Y1 O1 2.238(5) . ?
Y1 O6 2.246(4) 2_677 ?
Y1 O7 2.253(5) . ?
Y1 O2 2.299(5) 2_577 ?
Y1 O4 2.428(4) . ?
Y1 O1W 2.475(5) . ?
P1 O2 1.472(5) . ?
P1 O1 1.488(5) . ?
P1 O3 1.555(5) . ?
P1 C7 1.812(7) . ?
P3 O7 1.493(5) . ?
P3 O8 1.508(5) . ?
P3 O9 1.522(5) . ?
P3 C9 1.823(7) . ?
P2 O6 1.490(5) . ?
P2 O4 1.528(5) . ?
P2 O5 1.561(5) . ?
P2 C8 1.799(7) . ?
C6 C5 1.519(10) . ?
C6 N1 1.523(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C5 N3 1.515(9) . ?
C5 H5B 0.9700 . ?
C5 H5A 0.9700 . ?
C4 N3 1.519(9) . ?
C4 C3 1.522(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 N2 1.462(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C2 N2 1.462(9) . ?
C2 C1 1.523(10) . ?
C2 H2B 0.9700 . ?
C2 H2A 0.9700 . ?
C1 N1 1.512(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C7 N1 1.511(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 N3 1.495(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C8 N2 1.474(9) . ?
C8 H8B 0.9700 . ?
C8 H8A 0.9700 . ?
N1 H1C 0.9100 . ?
N3 H3C 0.9100 . ?
O2 Y1 2.299(5) 2_577 ?
O3 H3D 0.8200 . ?
O8 Y1 2.191(5) 2_667 ?
O5 H5C 0.8200 . ?
O6 Y1 2.246(4) 2_677 ?
Cl1 O11 1.382(10) . ?
Cl1 O10' 1.385(11) . ?
Cl1 O10 1.391(10) . ?
Cl1 O11' 1.393(11) . ?
Cl1 O13 1.404(9) . ?
Cl1 O13' 1.407(10) . ?
Cl1 O12' 1.436(11) . ?
Cl1 O12 1.445(10) . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8496 . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8500 . ?
O3W H3WA 0.8489 . ?
O3W H3WB 0.8500 . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8502 . ?

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 Y1 O1 172.65(17) 2_667 . ?
O8 Y1 O6 81.42(18) 2_667 2_677 ?
O1 Y1 O6 104.62(18) . 2_677 ?
O8 Y1 O7 87.62(18) 2_667 . ?
O1 Y1 O7 85.03(18) . . ?
O6 Y1 O7 147.04(17) 2_677 . ?
O8 Y1 O2 103.78(18) 2_667 2_577 ?
O1 Y1 O2 82.00(17) . 2_577 ?
O6 Y1 O2 75.72(17) 2_677 2_577 ?
O7 Y1 O2 137.23(17) . 2_577 ?
O8 Y1 O4 97.22(18) 2_667 . ?
O1 Y1 O4 80.42(17) . . ?
O6 Y1 O4 76.36(16) 2_677 . ?
O7 Y1 O4 74.31(16) . . ?
O2 Y1 O4 141.82(16) 2_577 . ?
O8 Y1 O1W 83.75(19) 2_667 . ?
O1 Y1 O1W 94.3(2) . . ?
O6 Y1 O1W 137.08(17) 2_677 . ?
O7 Y1 O1W 71.43(17) . . ?
O2 Y1 O1W 69.14(18) 2_577 . ?
O4 Y1 O1W 145.67(16) . . ?
O2 P1 O1 116.8(3) . . ?
O2 P1 O3 113.1(3) . . ?
O1 P1 O3 110.3(3) . . ?
O2 P1 C7 105.2(3) . . ?
O1 P1 C7 108.5(3) . . ?
O3 P1 C7 101.5(3) . . ?
O7 P3 O8 115.5(3) . . ?
O7 P3 O9 112.2(3) . . ?
O8 P3 O9 111.6(3) . . ?
O7 P3 C9 105.2(3) . . ?
O8 P3 C9 103.5(3) . . ?
O9 P3 C9 108.0(3) . . ?
O6 P2 O4 114.9(3) . . ?
O6 P2 O5 114.5(3) . . ?
O4 P2 O5 105.8(3) . . ?
O6 P2 C8 107.6(3) . . ?
O4 P2 C8 108.5(3) . . ?
O5 P2 C8 105.0(3) . . ?
C5 C6 N1 116.3(6) . . ?
C5 C6 H6A 108.2 . . ?
N1 C6 H6A 108.2 . . ?
C5 C6 H6B 108.2 . . ?
N1 C6 H6B 108.2 . . ?
H6A C6 H6B 107.4 . . ?
C6 C5 N3 116.0(6) . . ?
C6 C5 H5B 108.3 . . ?
N3 C5 H5B 108.3 . . ?
C6 C5 H5A 108.3 . . ?
N3 C5 H5A 108.3 . . ?
H5B C5 H5A 107.4 . . ?
N3 C4 C3 111.7(6) . . ?
N3 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
N3 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
N2 C3 C4 110.6(6) . . ?
N2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N2 C2 C1 108.7(6) . . ?
N2 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
N2 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
H2B C2 H2A 108.3 . . ?
N1 C1 C2 108.0(5) . . ?
N1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
N1 C7 P1 116.0(5) . . ?
N1 C7 H7A 108.3 . . ?
P1 C7 H7A 108.3 . . ?
N1 C7 H7B 108.3 . . ?
P1 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
N3 C9 P3 115.7(5) . . ?
N3 C9 H9A 108.4 . . ?
P3 C9 H9A 108.4 . . ?
N3 C9 H9B 108.4 . . ?
P3 C9 H9B 108.4 . . ?
H9A C9 H9B 107.4 . . ?
N2 C8 P2 109.9(5) . . ?
N2 C8 H8B 109.7 . . ?
P2 C8 H8B 109.7 . . ?
N2 C8 H8A 109.7 . . ?
P2 C8 H8A 109.7 . . ?
H8B C8 H8A 108.2 . . ?
C1 N1 C7 108.9(5) . . ?
C1 N1 C6 115.8(5) . . ?
C7 N1 C6 111.7(5) . . ?
C1 N1 H1C 106.6 . . ?
C7 N1 H1C 106.6 . . ?
C6 N1 H1C 106.6 . . ?
C9 N3 C5 113.2(5) . . ?
C9 N3 C4 108.0(5) . . ?
C5 N3 C4 113.2(5) . . ?
C9 N3 H3C 107.4 . . ?
C5 N3 H3C 107.4 . . ?
C4 N3 H3C 107.4 . . ?
C2 N2 C3 114.9(5) . . ?
C2 N2 C8 116.8(5) . . ?
C3 N2 C8 113.1(6) . . ?
P1 O1 Y1 165.1(3) . . ?
P1 O2 Y1 145.6(3) . 2_577 ?
P1 O3 H3D 109.5 . . ?
P3 O7 Y1 147.5(3) . . ?
P3 O8 Y1 167.7(3) . 2_667 ?
P2 O4 Y1 125.2(2) . . ?
P2 O5 H5C 109.5 . . ?
P2 O6 Y1 147.3(3) . 2_677 ?
O11 Cl1 O10' 145.2(10) . . ?
O11 Cl1 O10 111.6(6) . . ?
O10' Cl1 O10 33.8(9) . . ?
O11 Cl1 O11' 35.1(8) . . ?
O10' Cl1 O11' 111.3(7) . . ?
O10 Cl1 O11' 79.5(10) . . ?
O11 Cl1 O13 111.0(6) . . ?
O10' Cl1 O13 87.8(10) . . ?
O10 Cl1 O13 110.3(5) . . ?
O11' Cl1 O13 111.8(12) . . ?
O11 Cl1 O13' 95.3(11) . . ?
O10' Cl1 O13' 110.4(6) . . ?
O10 Cl1 O13' 135.0(10) . . ?
O11' Cl1 O13' 110.1(6) . . ?
O13 Cl1 O13' 24.7(9) . . ?
O11 Cl1 O12' 83.7(10) . . ?
O10' Cl1 O12' 109.0(6) . . ?
O10 Cl1 O12' 110.6(12) . . ?
O11' Cl1 O12' 108.3(6) . . ?
O13 Cl1 O12' 126.5(12) . . ?
O13' Cl1 O12' 107.6(6) . . ?
O11 Cl1 O12 108.4(5) . . ?
O10' Cl1 O12 92.4(12) . . ?
O10 Cl1 O12 108.2(6) . . ?
O11' Cl1 O12 134.5(10) . . ?
O13 Cl1 O12 107.2(6) . . ?
O13' Cl1 O12 95.7(12) . . ?
O12' Cl1 O12 26.4(9) . . ?
Y1 O1W H1WA 109.1 . . ?
Y1 O1W H1WB 108.7 . . ?
H1WA O1W H1WB 103.7 . . ?
H2WA O2W H2WB 109.5 . . ?
H3WA O3W H3WB 110.5 . . ?
H4WA O4W H4WB 110.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C6 C5 N3 65.6(8) . . . . ?
N3 C4 C3 N2 41.9(8) . . . . ?
N2 C2 C1 N1 51.4(7) . . . . ?
O2 P1 C7 N1 153.8(5) . . . . ?
O1 P1 C7 N1 28.1(6) . . . . ?
O3 P1 C7 N1 -88.1(5) . . . . ?
O7 P3 C9 N3 -33.1(6) . . . . ?
O8 P3 C9 N3 -154.7(5) . . . . ?
O9 P3 C9 N3 86.9(6) . . . . ?
O6 P2 C8 N2 170.5(4) . . . . ?
O4 P2 C8 N2 45.6(6) . . . . ?
O5 P2 C8 N2 -67.1(5) . . . . ?
C2 C1 N1 C7 112.8(6) . . . . ?
C2 C1 N1 C6 -120.4(6) . . . . ?
P1 C7 N1 C1 -170.4(5) . . . . ?
P1 C7 N1 C6 60.4(7) . . . . ?
C5 C6 N1 C1 51.0(8) . . . . ?
C5 C6 N1 C7 176.5(6) . . . . ?
P3 C9 N3 C5 -59.7(7) . . . . ?
P3 C9 N3 C4 174.2(5) . . . . ?
C6 C5 N3 C9 108.2(7) . . . . ?
C6 C5 N3 C4 -128.5(6) . . . . ?
C3 C4 N3 C9 -176.5(6) . . . . ?
C3 C4 N3 C5 57.3(8) . . . . ?
C1 C2 N2 C3 78.1(7) . . . . ?
C1 C2 N2 C8 -145.9(6) . . . . ?
C4 C3 N2 C2 -144.6(6) . . . . ?
C4 C3 N2 C8 77.8(7) . . . . ?
P2 C8 N2 C2 93.1(6) . . . . ?
P2 C8 N2 C3 -130.1(5) . . . . ?
O2 P1 O1 Y1 116.7(11) . . . . ?
O3 P1 O1 Y1 -14.3(13) . . . . ?
C7 P1 O1 Y1 -124.7(11) . . . . ?
O8 Y1 O1 P1 59(2) 2_667 . . . ?
O6 Y1 O1 P1 -155.7(11) 2_677 . . . ?
O7 Y1 O1 P1 56.3(12) . . . . ?
O2 Y1 O1 P1 -82.8(12) 2_577 . . . ?
O4 Y1 O1 P1 131.2(12) . . . . ?
O1W Y1 O1 P1 -14.6(12) . . . . ?
O1 P1 O2 Y1 -65.9(6) . . . 2_577 ?
O3 P1 O2 Y1 63.8(6) . . . 2_577 ?
C7 P1 O2 Y1 173.7(5) . . . 2_577 ?
O8 P3 O7 Y1 27.9(6) . . . . ?
O9 P3 O7 Y1 157.3(5) . . . . ?
C9 P3 O7 Y1 -85.5(6) . . . . ?
O8 Y1 O7 P3 -14.3(5) 2_667 . . . ?
O1 Y1 O7 P3 165.3(5) . . . . ?
O6 Y1 O7 P3 55.9(7) 2_677 . . . ?
O2 Y1 O7 P3 -122.2(5) 2_577 . . . ?
O4 Y1 O7 P3 83.8(5) . . . . ?
O1W Y1 O7 P3 -98.5(5) . . . . ?
O7 P3 O8 Y1 -134.1(14) . . . 2_667 ?
O9 P3 O8 Y1 96.3(14) . . . 2_667 ?
C9 P3 O8 Y1 -19.7(15) . . . 2_667 ?
O6 P2 O4 Y1 72.0(4) . . . . ?
O5 P2 O4 Y1 -55.3(4) . . . . ?
C8 P2 O4 Y1 -167.6(3) . . . . ?
O8 Y1 O4 P2 -108.5(3) 2_667 . . . ?
O1 Y1 O4 P2 78.5(3) . . . . ?
O6 Y1 O4 P2 -29.2(3) 2_677 . . . ?
O7 Y1 O4 P2 166.0(4) . . . . ?
O2 Y1 O4 P2 14.8(5) 2_577 . . . ?
O1W Y1 O4 P2 162.0(3) . . . . ?
O4 P2 O6 Y1 -165.6(4) . . . 2_677 ?
O5 P2 O6 Y1 -42.8(6) . . . 2_677 ?
C8 P2 O6 Y1 73.5(6) . . . 2_677 ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         1.521
_refine_diff_density_min         -1.618
_refine_diff_density_rms         0.174
_database_code_depnum_ccdc_archive 'CCDC 992504'
