# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Sun, Zhen-Gang'
_publ_contact_author_email       szg188@163.com

_publ_section_title              
;
Hydrothermal synthesis, structures,
and luminescent properties of zinc (II) and cadmium (II)
phosphonates with open-framework structures using polycarboxylate
as second linkers
;
loop_
_publ_author_name
F.Tong
Z.-G.Sun
K.Chen
Y.Zhu
W.Wang
C.-Q.Jiao
C.-L.Wang
C.Li

# Attachment '- szg158(795195).cif'

data_szg158
_database_code_depnum_ccdc_archive 'CCDC 795195'
#TrackingRef '- szg158(795195).cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H11 N O5 P Zn'
_chemical_formula_weight         333.55

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'
Zn Zn 0.2839 1.4301 '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                   26.592(10)
_cell_length_b                   9.229(3)
_cell_length_c                   10.178(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.289(5)
_cell_angle_gamma                90.00
_cell_volume                     2430.9(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    706
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      21.02

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_exptl_absorpt_coefficient_mu    2.167
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7659
_exptl_absorpt_correction_T_max  0.9050
_exptl_absorpt_process_details   sadabs

_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  '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            6259
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_sigmaI/netI    0.1017
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         25.86
_reflns_number_total             2340
_reflns_number_gt                1493
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0619P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         2340
_refine_ls_number_parameters     172
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1394
_refine_ls_wR_factor_gt          0.1188
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.026
_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
Zn1 Zn 0.20765(3) 0.34650(8) 0.64962(7) 0.0237(2) Uani 1 1 d . . .
P1 P 0.26801(6) 0.48243(19) 0.41960(15) 0.0217(4) Uani 1 1 d . . .
O1 O 0.28168(17) 0.3631(5) 0.3324(4) 0.0335(12) Uani 1 1 d . . .
O2 O 0.24807(16) 0.4322(5) 0.5385(4) 0.0321(12) Uani 1 1 d . . .
O3 O 0.23449(17) 0.5970(5) 0.3385(4) 0.0330(12) Uani 1 1 d . . .
O4 O 0.13714(18) 0.4056(6) 0.5797(5) 0.0450(14) Uani 1 1 d . . .
O5 O 0.0989(2) 0.2849(6) 0.7220(5) 0.0543(16) Uani 1 1 d . . .
N1 N 0.3260(3) 0.6556(8) 0.6028(7) 0.072(2) Uani 1 1 d U . .
H1B H 0.3020 0.7224 0.5681 0.086 Uiso 1 1 d R . .
H1D H 0.3132 0.6022 0.6615 0.086 Uiso 1 1 d R . .
H1A H 0.3538 0.7033 0.6506 0.086 Uiso 1 1 d R . .
C1 C 0.3296(3) 0.5673(10) 0.4988(7) 0.049(2) Uani 1 1 d . . .
H1C H 0.3496 0.4856 0.5451 0.059 Uiso 1 1 calc R . .
C2 C 0.3627(3) 0.6205(8) 0.4086(6) 0.0339(19) Uani 1 1 d . . .
C3 C 0.3485(3) 0.7374(9) 0.3219(7) 0.0381(19) Uani 1 1 d . . .
H3B H 0.3165 0.7868 0.3197 0.046 Uiso 1 1 d R . .
C4 C 0.4075(3) 0.5471(9) 0.4067(8) 0.051(2) Uani 1 1 d . . .
H4A H 0.4175 0.4638 0.4632 0.061 Uiso 1 1 d R . .
C5 C 0.4381(3) 0.5935(11) 0.3229(10) 0.064(3) Uani 1 1 d . . .
H5A H 0.4701 0.5446 0.3240 0.077 Uiso 1 1 d R . .
C6 C 0.4244(4) 0.7072(11) 0.2388(8) 0.059(3) Uani 1 1 d . . .
H6A H 0.4454 0.7353 0.1818 0.071 Uiso 1 1 calc R . .
C7 C 0.3797(3) 0.7810(9) 0.2373(7) 0.045(2) Uani 1 1 d . . .
H7A H 0.3702 0.8632 0.1791 0.054 Uiso 1 1 d R . .
C8 C 0.0982(3) 0.3679(8) 0.6255(7) 0.0353(19) Uani 1 1 d . . .
C9 C 0.0476(2) 0.4365(8) 0.5577(7) 0.0305(17) Uani 1 1 d . . .
C10 C 0.0454(3) 0.5578(8) 0.4756(7) 0.0374(19) Uani 1 1 d . . .
H10A H 0.0607 0.5337 0.4016 0.056 Uiso 1 1 d R . .
C11 C 0.0021(3) 0.3832(8) 0.5850(7) 0.0380(19) Uani 1 1 d . . .
H11A H -0.0015 0.2835 0.5576 0.057 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0222(4) 0.0284(5) 0.0222(4) 0.0011(4) 0.0083(3) 0.0016(4)
P1 0.0225(9) 0.0263(10) 0.0172(8) 0.0011(7) 0.0068(7) -0.0042(8)
O1 0.041(3) 0.034(3) 0.031(2) 0.002(2) 0.020(2) 0.007(2)
O2 0.033(3) 0.039(3) 0.028(2) 0.005(2) 0.013(2) -0.007(2)
O3 0.040(3) 0.034(3) 0.026(2) 0.004(2) 0.009(2) 0.013(2)
O4 0.028(3) 0.060(4) 0.046(3) -0.006(3) 0.007(2) 0.013(3)
O5 0.045(3) 0.070(4) 0.046(3) 0.022(3) 0.006(3) 0.023(3)
N1 0.062(4) 0.106(6) 0.057(4) -0.038(4) 0.031(3) -0.056(4)
C1 0.047(5) 0.080(7) 0.024(4) -0.017(4) 0.015(3) -0.033(5)
C2 0.026(4) 0.053(6) 0.024(4) 0.000(3) 0.007(3) -0.017(4)
C3 0.030(4) 0.053(5) 0.031(4) -0.003(4) 0.005(3) -0.007(4)
C4 0.046(5) 0.051(6) 0.057(5) 0.008(4) 0.013(4) -0.002(5)
C5 0.048(5) 0.072(7) 0.083(7) -0.003(6) 0.036(5) 0.001(5)
C6 0.058(6) 0.088(8) 0.041(5) -0.010(5) 0.030(4) -0.030(6)
C7 0.057(5) 0.046(5) 0.034(4) -0.002(4) 0.015(4) -0.023(5)
C8 0.023(4) 0.046(5) 0.034(4) -0.017(4) 0.002(3) 0.006(4)
C9 0.025(4) 0.035(5) 0.032(4) -0.003(3) 0.007(3) 0.006(3)
C10 0.032(4) 0.049(5) 0.033(4) 0.006(4) 0.008(3) 0.014(4)
C11 0.033(4) 0.035(5) 0.043(4) -0.006(3) 0.003(3) 0.000(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.902(4) . ?
Zn1 O4 1.925(5) . ?
Zn1 O1 1.958(5) 7_556 ?
Zn1 O3 1.961(4) 6_566 ?
P1 O2 1.502(4) . ?
P1 O3 1.502(5) . ?
P1 O1 1.510(5) . ?
P1 C1 1.827(7) . ?
O1 Zn1 1.958(5) 7_556 ?
O3 Zn1 1.961(4) 6_565 ?
O4 C8 1.276(8) . ?
O5 C8 1.242(9) . ?
N1 C1 1.355(9) . ?
N1 H1B 0.9000 . ?
N1 H1D 0.9001 . ?
N1 H1A 0.8999 . ?
C1 C2 1.494(9) . ?
C1 H1C 0.9800 . ?
C2 C4 1.375(10) . ?
C2 C3 1.390(10) . ?
C3 C7 1.387(9) . ?
C3 H3B 0.9600 . ?
C4 C5 1.376(11) . ?
C4 H4A 0.9601 . ?
C5 C6 1.350(12) . ?
C5 H5A 0.9599 . ?
C6 C7 1.366(11) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9601 . ?
C8 C9 1.504(9) . ?
C9 C10 1.390(10) . ?
C9 C11 1.393(9) . ?
C10 C11 1.384(9) 5_566 ?
C10 H10A 0.9599 . ?
C11 C10 1.384(9) 5_566 ?
C11 H11A 0.9600 . ?

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 Zn1 O4 107.3(2) . . ?
O2 Zn1 O1 112.13(19) . 7_556 ?
O4 Zn1 O1 115.0(2) . 7_556 ?
O2 Zn1 O3 110.14(18) . 6_566 ?
O4 Zn1 O3 113.0(2) . 6_566 ?
O1 Zn1 O3 99.15(19) 7_556 6_566 ?
O2 P1 O3 112.7(3) . . ?
O2 P1 O1 115.2(3) . . ?
O3 P1 O1 112.5(3) . . ?
O2 P1 C1 102.9(3) . . ?
O3 P1 C1 107.4(4) . . ?
O1 P1 C1 105.1(3) . . ?
P1 O1 Zn1 135.6(3) . 7_556 ?
P1 O2 Zn1 163.7(3) . . ?
P1 O3 Zn1 139.7(3) . 6_565 ?
C8 O4 Zn1 126.2(5) . . ?
C1 N1 H1B 106.0 . . ?
C1 N1 H1D 107.1 . . ?
H1B N1 H1D 106.9 . . ?
C1 N1 H1A 121.4 . . ?
H1B N1 H1A 107.3 . . ?
H1D N1 H1A 107.3 . . ?
N1 C1 C2 116.0(7) . . ?
N1 C1 P1 112.7(6) . . ?
C2 C1 P1 117.7(5) . . ?
N1 C1 H1C 102.4 . . ?
C2 C1 H1C 102.4 . . ?
P1 C1 H1C 102.4 . . ?
C4 C2 C3 118.9(7) . . ?
C4 C2 C1 118.8(7) . . ?
C3 C2 C1 122.1(7) . . ?
C7 C3 C2 120.3(7) . . ?
C7 C3 H3B 120.1 . . ?
C2 C3 H3B 119.6 . . ?
C2 C4 C5 119.6(8) . . ?
C2 C4 H4A 120.6 . . ?
C5 C4 H4A 119.9 . . ?
C6 C5 C4 121.5(9) . . ?
C6 C5 H5A 118.8 . . ?
C4 C5 H5A 119.6 . . ?
C5 C6 C7 120.1(8) . . ?
C5 C6 H6A 119.9 . . ?
C7 C6 H6A 119.9 . . ?
C6 C7 C3 119.5(8) . . ?
C6 C7 H7A 120.4 . . ?
C3 C7 H7A 120.1 . . ?
O5 C8 O4 126.2(7) . . ?
O5 C8 C9 118.1(7) . . ?
O4 C8 C9 115.7(7) . . ?
C10 C9 C11 119.1(6) . . ?
C10 C9 C8 121.6(7) . . ?
C11 C9 C8 119.2(7) . . ?
C11 C10 C9 119.5(7) 5_566 . ?
C11 C10 H10A 104.3 5_566 . ?
C9 C10 H10A 108.6 . . ?
C10 C11 C9 121.2(7) 5_566 . ?
C10 C11 H11A 103.1 5_566 . ?
C9 C11 H11A 108.3 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.86
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.097
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.128

# Attachment '- szg159(795196).cif'

data_szg159
_database_code_depnum_ccdc_archive 'CCDC 795196'
#TrackingRef '- szg159(795196).cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H14 Cd1.50 N O7 P'
_chemical_formula_weight         471.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1 '

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

_cell_length_a                   7.7215(10)
_cell_length_b                   9.2893(12)
_cell_length_c                   9.7711(12)
_cell_angle_alpha                104.6280(10)
_cell_angle_beta                 92.464(2)
_cell_angle_gamma                103.546(2)
_cell_volume                     655.37(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2747
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      28.73

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             460
_exptl_absorpt_coefficient_mu    2.613
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5068
_exptl_absorpt_correction_T_max  0.5600
_exptl_absorpt_process_details   sadabs

_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  '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            3671
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         26.49
_reflns_number_total             2633
_reflns_number_gt                2460
_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'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0296P)^2^+3.0010P] where P=(Fo^2^+2Fc^2^)/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         2633
_refine_ls_number_parameters     196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0762
_refine_ls_wR_factor_gt          0.0748
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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 0.94887(4) 0.83825(3) -0.16213(3) 0.01600(10) Uani 1 1 d . . .
Cd2 Cd 1.5000 1.0000 0.0000 0.04554(19) Uani 1 2 d S . .
P1 P 1.14743(14) 0.78393(11) 0.07999(11) 0.0149(2) Uani 1 1 d . . .
O1 O 1.0530(4) 0.6588(3) -0.0523(3) 0.0225(6) Uani 1 1 d . . .
O2 O 1.0643(4) 0.9187(3) 0.0885(4) 0.0273(7) Uani 1 1 d . . .
O3 O 1.3490(4) 0.8273(4) 0.0898(3) 0.0260(7) Uani 1 1 d . . .
O4 O 0.3674(4) 0.2440(4) 0.1493(4) 0.0333(8) Uani 1 1 d . . .
O5 O 0.2435(5) 0.3833(4) 0.3124(4) 0.0389(9) Uani 1 1 d . . .
O6 O 1.0700(4) 0.8894(4) -0.3649(3) 0.0276(7) Uani 1 1 d . . .
O7 O 1.2735(4) 0.9323(4) -0.1860(3) 0.0234(6) Uani 1 1 d . . .
N1 N 0.9144(4) 0.6062(4) 0.2221(3) 0.0143(7) Uani 1 1 d . . .
H1C H 0.9055 0.5243 0.1471 0.017 Uiso 1 1 d R . .
C1 C 1.0982(5) 0.7103(5) 0.2352(4) 0.0199(8) Uani 1 1 d . . .
H1A H 1.1113 0.7960 0.3175 0.024 Uiso 1 1 d R . .
H1B H 1.1851 0.6556 0.2506 0.024 Uiso 1 1 d R . .
C2 C 0.7677(6) 0.6797(5) 0.1963(5) 0.0221(9) Uani 1 1 d . . .
H2A H 0.7852 0.7180 0.1141 0.027 Uiso 1 1 d R . .
H2B H 0.7698 0.7647 0.2768 0.027 Uiso 1 1 d R . .
C3 C 0.5881(6) 0.5623(6) 0.1734(6) 0.0284(10) Uani 1 1 d . . .
H3A H 0.5850 0.4822 0.0884 0.034 Uiso 1 1 d R . .
H3B H 0.4942 0.6104 0.1587 0.034 Uiso 1 1 d R . .
C4 C 0.5509(6) 0.4894(5) 0.2964(5) 0.0230(9) Uani 1 1 d . . .
H4A H 0.5360 0.5661 0.3785 0.028 Uiso 1 1 d R . .
C5 C 0.7094(6) 0.4281(5) 0.3311(5) 0.0202(8) Uani 1 1 d . . .
H5A H 0.7125 0.3407 0.2547 0.024 Uiso 1 1 d R . .
H5B H 0.6929 0.3943 0.4158 0.024 Uiso 1 1 d R . .
C6 C 0.8874(5) 0.5484(5) 0.3526(4) 0.0186(8) Uani 1 1 d . . .
H6A H 0.8886 0.6329 0.4333 0.022 Uiso 1 1 d R . .
H6B H 0.9837 0.5043 0.3710 0.022 Uiso 1 1 d R . .
C7 C 0.3764(6) 0.3634(5) 0.2506(5) 0.0249(9) Uani 1 1 d . . .
C8 C 1.2307(5) 0.9294(4) -0.3130(4) 0.0178(8) Uani 1 1 d . . .
C9 C 1.3718(5) 0.9694(4) -0.4077(4) 0.0168(8) Uani 1 1 d . . .
C10 C 1.5362(6) 0.9333(5) -0.3933(5) 0.0199(8) Uani 1 1 d . . .
H10B H 1.5944 0.9849 -0.2989 0.030 Uiso 1 1 d R . .
C11 C 1.3353(6) 1.0347(5) -0.5159(4) 0.0190(8) Uani 1 1 d . . .
H11C H 1.3063 1.1303 -0.4749 0.028 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.01355(16) 0.01323(15) 0.01898(16) 0.00359(11) 0.00257(11) -0.00026(11)
Cd2 0.0184(3) 0.0743(4) 0.0408(3) 0.0430(3) -0.0103(2) -0.0214(3)
P1 0.0141(5) 0.0123(5) 0.0170(5) 0.0046(4) 0.0030(4) -0.0004(4)
O1 0.0262(16) 0.0163(14) 0.0200(15) 0.0011(12) 0.0013(13) -0.0002(12)
O2 0.0333(18) 0.0184(15) 0.0332(18) 0.0097(13) 0.0099(14) 0.0082(13)
O3 0.0156(15) 0.0347(18) 0.0298(17) 0.0186(14) 0.0036(13) -0.0007(13)
O4 0.0208(17) 0.0358(19) 0.0366(19) 0.0096(16) -0.0003(14) -0.0046(14)
O5 0.0195(17) 0.039(2) 0.047(2) 0.0043(17) 0.0032(16) -0.0054(15)
O6 0.0162(15) 0.0375(18) 0.0251(17) 0.0086(14) 0.0048(13) -0.0020(13)
O7 0.0187(15) 0.0329(17) 0.0198(15) 0.0130(13) 0.0035(12) 0.0023(13)
N1 0.0155(16) 0.0099(15) 0.0156(16) 0.0031(12) 0.0011(13) -0.0002(13)
C1 0.016(2) 0.018(2) 0.022(2) 0.0073(17) 0.0005(17) -0.0050(16)
C2 0.016(2) 0.020(2) 0.033(2) 0.0130(18) 0.0036(18) 0.0037(16)
C3 0.015(2) 0.032(2) 0.042(3) 0.022(2) -0.0001(19) 0.0013(18)
C4 0.016(2) 0.021(2) 0.028(2) 0.0056(18) 0.0022(17) -0.0025(16)
C5 0.018(2) 0.0174(19) 0.023(2) 0.0107(17) 0.0005(17) -0.0057(16)
C6 0.018(2) 0.021(2) 0.0159(19) 0.0090(16) 0.0003(16) -0.0012(16)
C7 0.020(2) 0.023(2) 0.031(2) 0.0163(19) -0.0032(19) -0.0040(17)
C8 0.016(2) 0.0137(18) 0.022(2) 0.0039(16) 0.0065(17) 0.0011(15)
C9 0.0156(19) 0.0148(18) 0.0171(19) 0.0031(15) 0.0025(16) -0.0007(15)
C10 0.019(2) 0.021(2) 0.018(2) 0.0065(16) -0.0002(16) 0.0003(16)
C11 0.018(2) 0.0172(19) 0.020(2) 0.0048(16) 0.0025(16) 0.0024(16)

_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 2.218(3) 2_775 ?
Cd1 O5 2.335(4) 2_665 ?
Cd1 O6 2.335(3) . ?
Cd1 O4 2.401(3) 2_665 ?
Cd1 O2 2.435(3) . ?
Cd1 O1 2.456(3) . ?
Cd1 O7 2.496(3) . ?
Cd1 C7 2.712(4) 2_665 ?
Cd1 C8 2.770(4) . ?
Cd1 P1 2.9758(11) . ?
Cd1 Cd1 3.6820(7) 2_775 ?
Cd2 O3 2.151(3) 2_875 ?
Cd2 O3 2.151(3) . ?
Cd2 O7 2.322(3) 2_875 ?
Cd2 O7 2.322(3) . ?
Cd2 O4 2.804(4) 1_665 ?
Cd2 O4 2.804(4) 2_765 ?
Cd2 P1 3.2352(10) 2_875 ?
Cd2 P1 3.2352(10) . ?
P1 O3 1.506(3) . ?
P1 O2 1.521(3) . ?
P1 O1 1.522(3) . ?
P1 C1 1.834(4) . ?
O2 Cd1 2.218(3) 2_775 ?
O4 C7 1.272(6) . ?
O4 Cd1 2.401(3) 2_665 ?
O4 Cd2 2.804(4) 1_445 ?
O5 C7 1.240(6) . ?
O5 Cd1 2.335(4) 2_665 ?
O6 C8 1.253(5) . ?
O7 C8 1.263(5) . ?
N1 C2 1.496(5) . ?
N1 C1 1.498(5) . ?
N1 C6 1.508(5) . ?
N1 H1C 0.9000 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C2 C3 1.518(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C3 C4 1.528(6) . ?
C3 H3A 0.9599 . ?
C3 H3B 0.9600 . ?
C4 C5 1.525(6) . ?
C4 C7 1.527(6) . ?
C4 H4A 0.9599 . ?
C5 C6 1.523(5) . ?
C5 H5A 0.9599 . ?
C5 H5B 0.9601 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C7 Cd1 2.712(4) 2_665 ?
C8 C9 1.500(5) . ?
C9 C11 1.394(6) . ?
C9 C10 1.397(6) . ?
C10 C11 1.389(6) 2_874 ?
C10 H10B 0.9600 . ?
C11 C10 1.389(6) 2_874 ?
C11 H11C 0.9600 . ?

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 O5 133.49(13) 2_775 2_665 ?
O2 Cd1 O6 89.16(12) 2_775 . ?
O5 Cd1 O6 87.51(12) 2_665 . ?
O2 Cd1 O4 89.67(12) 2_775 2_665 ?
O5 Cd1 O4 55.09(12) 2_665 2_665 ?
O6 Cd1 O4 123.16(12) . 2_665 ?
O2 Cd1 O2 75.46(12) 2_775 . ?
O5 Cd1 O2 134.81(12) 2_665 . ?
O6 Cd1 O2 132.88(11) . . ?
O4 Cd1 O2 101.38(11) 2_665 . ?
O2 Cd1 O1 135.23(11) 2_775 . ?
O5 Cd1 O1 84.74(12) 2_665 . ?
O6 Cd1 O1 119.55(11) . . ?
O4 Cd1 O1 99.74(11) 2_665 . ?
O2 Cd1 O1 59.78(10) . . ?
O2 Cd1 O7 88.56(11) 2_775 . ?
O5 Cd1 O7 124.72(11) 2_665 . ?
O6 Cd1 O7 53.82(10) . . ?
O4 Cd1 O7 176.52(11) 2_665 . ?
O2 Cd1 O7 81.07(10) . . ?
O1 Cd1 O7 83.62(10) . . ?
O2 Cd1 C7 113.56(13) 2_775 2_665 ?
O5 Cd1 C7 27.16(14) 2_665 2_665 ?
O6 Cd1 C7 106.99(13) . 2_665 ?
O4 Cd1 C7 27.97(13) 2_665 2_665 ?
O2 Cd1 C7 120.05(12) . 2_665 ?
O1 Cd1 C7 91.41(11) . 2_665 ?
O7 Cd1 C7 151.85(13) . 2_665 ?
O2 Cd1 C8 88.95(12) 2_775 . ?
O5 Cd1 C8 106.86(12) 2_665 . ?
O6 Cd1 C8 26.71(12) . . ?
O4 Cd1 C8 149.86(12) 2_665 . ?
O2 Cd1 C8 107.38(12) . . ?
O1 Cd1 C8 102.34(11) . . ?
O7 Cd1 C8 27.11(11) . . ?
C7 Cd1 C8 130.87(13) 2_665 . ?
O2 Cd1 P1 105.03(9) 2_775 . ?
O5 Cd1 P1 114.30(10) 2_665 . ?
O6 Cd1 P1 125.69(8) . . ?
O4 Cd1 P1 109.33(9) 2_665 . ?
O2 Cd1 P1 30.63(7) . . ?
O1 Cd1 P1 30.67(7) . . ?
O7 Cd1 P1 74.04(7) . . ?
C7 Cd1 P1 113.77(9) 2_665 . ?
C8 Cd1 P1 100.09(9) . . ?
O2 Cd1 Cd1 39.80(9) 2_775 2_775 ?
O5 Cd1 Cd1 151.72(9) 2_665 2_775 ?
O6 Cd1 Cd1 116.18(8) . 2_775 ?
O4 Cd1 Cd1 97.30(9) 2_665 2_775 ?
O2 Cd1 Cd1 35.66(7) . 2_775 ?
O1 Cd1 Cd1 95.44(7) . 2_775 ?
O7 Cd1 Cd1 83.23(7) . 2_775 ?
C7 Cd1 Cd1 124.88(11) 2_665 2_775 ?
C8 Cd1 Cd1 100.75(8) . 2_775 ?
P1 Cd1 Cd1 65.62(2) . 2_775 ?
O3 Cd2 O3 180.0 2_875 . ?
O3 Cd2 O7 89.98(11) 2_875 2_875 ?
O3 Cd2 O7 90.02(11) . 2_875 ?
O3 Cd2 O7 90.02(11) 2_875 . ?
O3 Cd2 O7 89.98(11) . . ?
O7 Cd2 O7 180.000(1) 2_875 . ?
O3 Cd2 O4 83.07(11) 2_875 1_665 ?
O3 Cd2 O4 96.93(11) . 1_665 ?
O7 Cd2 O4 88.16(11) 2_875 1_665 ?
O7 Cd2 O4 91.84(11) . 1_665 ?
O3 Cd2 O4 96.93(11) 2_875 2_765 ?
O3 Cd2 O4 83.07(11) . 2_765 ?
O7 Cd2 O4 91.84(11) 2_875 2_765 ?
O7 Cd2 O4 88.16(11) . 2_765 ?
O4 Cd2 O4 180.00(14) 1_665 2_765 ?
O3 Cd2 P1 22.85(8) 2_875 2_875 ?
O3 Cd2 P1 157.15(8) . 2_875 ?
O7 Cd2 P1 71.14(7) 2_875 2_875 ?
O7 Cd2 P1 108.86(7) . 2_875 ?
O4 Cd2 P1 95.32(7) 1_665 2_875 ?
O4 Cd2 P1 84.68(7) 2_765 2_875 ?
O3 Cd2 P1 157.15(8) 2_875 . ?
O3 Cd2 P1 22.85(8) . . ?
O7 Cd2 P1 108.86(7) 2_875 . ?
O7 Cd2 P1 71.14(7) . . ?
O4 Cd2 P1 84.68(7) 1_665 . ?
O4 Cd2 P1 95.32(7) 2_765 . ?
P1 Cd2 P1 180.0 2_875 . ?
O3 P1 O2 113.78(19) . . ?
O3 P1 O1 115.46(18) . . ?
O2 P1 O1 106.46(18) . . ?
O3 P1 C1 104.13(18) . . ?
O2 P1 C1 108.79(19) . . ?
O1 P1 C1 107.96(18) . . ?
O3 P1 Cd1 117.30(13) . . ?
O2 P1 Cd1 54.63(13) . . ?
O1 P1 Cd1 55.44(12) . . ?
C1 P1 Cd1 138.57(14) . . ?
O3 P1 Cd2 33.68(12) . . ?
O2 P1 Cd2 85.60(13) . . ?
O1 P1 Cd2 109.84(12) . . ?
C1 P1 Cd2 133.33(14) . . ?
Cd1 P1 Cd2 86.36(3) . . ?
P1 O1 Cd1 93.88(14) . . ?
P1 O2 Cd1 155.4(2) . 2_775 ?
P1 O2 Cd1 94.74(15) . . ?
Cd1 O2 Cd1 104.54(12) 2_775 . ?
P1 O3 Cd2 123.47(18) . . ?
C7 O4 Cd1 89.8(3) . 2_665 ?
C7 O4 Cd2 153.1(3) . 1_445 ?
Cd1 O4 Cd2 111.20(13) 2_665 1_445 ?
C7 O5 Cd1 93.6(3) . 2_665 ?
C8 O6 Cd1 96.4(3) . . ?
C8 O7 Cd2 147.1(3) . . ?
C8 O7 Cd1 88.6(2) . . ?
Cd2 O7 Cd1 123.98(12) . . ?
C2 N1 C1 113.4(3) . . ?
C2 N1 C6 109.5(3) . . ?
C1 N1 C6 110.6(3) . . ?
C2 N1 H1C 107.6 . . ?
C1 N1 H1C 107.7 . . ?
C6 N1 H1C 107.7 . . ?
N1 C1 P1 114.3(3) . . ?
N1 C1 H1A 108.5 . . ?
P1 C1 H1A 108.7 . . ?
N1 C1 H1B 108.8 . . ?
P1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
N1 C2 C3 109.5(3) . . ?
N1 C2 H2A 109.9 . . ?
C3 C2 H2A 109.8 . . ?
N1 C2 H2B 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.3 . . ?
C2 C3 C4 113.8(4) . . ?
C2 C3 H3A 108.5 . . ?
C4 C3 H3A 108.5 . . ?
C2 C3 H3B 109.2 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C5 C4 C7 112.7(4) . . ?
C5 C4 C3 109.3(4) . . ?
C7 C4 C3 107.2(4) . . ?
C5 C4 H4A 109.2 . . ?
C7 C4 H4A 109.2 . . ?
C3 C4 H4A 109.1 . . ?
C6 C5 C4 112.3(3) . . ?
C6 C5 H5A 109.1 . . ?
C4 C5 H5A 109.0 . . ?
C6 C5 H5B 109.3 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
N1 C6 C5 110.3(3) . . ?
N1 C6 H6A 109.5 . . ?
C5 C6 H6A 109.6 . . ?
N1 C6 H6B 109.6 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
O5 C7 O4 121.4(4) . . ?
O5 C7 C4 118.0(4) . . ?
O4 C7 C4 120.6(4) . . ?
O5 C7 Cd1 59.2(2) . 2_665 ?
O4 C7 Cd1 62.3(2) . 2_665 ?
C4 C7 Cd1 174.1(3) . 2_665 ?
O6 C8 O7 121.2(4) . . ?
O6 C8 C9 118.0(4) . . ?
O7 C8 C9 120.8(4) . . ?
O6 C8 Cd1 56.9(2) . . ?
O7 C8 Cd1 64.3(2) . . ?
C9 C8 Cd1 174.4(3) . . ?
C11 C9 C10 119.7(4) . . ?
C11 C9 C8 120.0(4) . . ?
C10 C9 C8 120.2(4) . . ?
C11 C10 C9 120.4(4) 2_874 . ?
C11 C10 H10B 105.5 2_874 . ?
C9 C10 H10B 109.1 . . ?
C10 C11 C9 120.0(4) 2_874 . ?
C10 C11 H11C 105.7 2_874 . ?
C9 C11 H11C 109.2 . . ?

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
O2 Cd1 P1 O3 -85.44(18) 2_775 . . . ?
O5 Cd1 P1 O3 119.99(18) 2_665 . . . ?
O6 Cd1 P1 O3 14.59(19) . . . . ?
O4 Cd1 P1 O3 179.52(18) 2_665 . . . ?
O2 Cd1 P1 O3 -101.0(2) . . . . ?
O1 Cd1 P1 O3 103.4(2) . . . . ?
O7 Cd1 P1 O3 -1.40(17) . . . . ?
C7 Cd1 P1 O3 149.77(19) 2_665 . . . ?
C8 Cd1 P1 O3 6.19(18) . . . . ?
Cd1 Cd1 P1 O3 -91.12(16) 2_775 . . . ?
O2 Cd1 P1 O2 15.5(2) 2_775 . . . ?
O5 Cd1 P1 O2 -139.05(18) 2_665 . . . ?
O6 Cd1 P1 O2 115.55(18) . . . . ?
O4 Cd1 P1 O2 -79.52(18) 2_665 . . . ?
O1 Cd1 P1 O2 -155.6(2) . . . . ?
O7 Cd1 P1 O2 99.55(17) . . . . ?
C7 Cd1 P1 O2 -109.27(19) 2_665 . . . ?
C8 Cd1 P1 O2 107.15(17) . . . . ?
Cd1 Cd1 P1 O2 9.84(15) 2_775 . . . ?
O2 Cd1 P1 O1 171.16(17) 2_775 . . . ?
O5 Cd1 P1 O1 16.59(17) 2_665 . . . ?
O6 Cd1 P1 O1 -88.81(18) . . . . ?
O4 Cd1 P1 O1 76.12(17) 2_665 . . . ?
O2 Cd1 P1 O1 155.6(2) . . . . ?
O7 Cd1 P1 O1 -104.81(16) . . . . ?
C7 Cd1 P1 O1 46.37(18) 2_665 . . . ?
C8 Cd1 P1 O1 -97.21(16) . . . . ?
Cd1 Cd1 P1 O1 165.48(15) 2_775 . . . ?
O2 Cd1 P1 C1 93.5(2) 2_775 . . . ?
O5 Cd1 P1 C1 -61.0(2) 2_665 . . . ?
O6 Cd1 P1 C1 -166.4(2) . . . . ?
O4 Cd1 P1 C1 -1.5(2) 2_665 . . . ?
O2 Cd1 P1 C1 78.0(3) . . . . ?
O1 Cd1 P1 C1 -77.6(3) . . . . ?
O7 Cd1 P1 C1 177.6(2) . . . . ?
C7 Cd1 P1 C1 -31.2(2) 2_665 . . . ?
C8 Cd1 P1 C1 -174.8(2) . . . . ?
Cd1 Cd1 P1 C1 87.9(2) 2_775 . . . ?
O2 Cd1 P1 Cd2 -71.67(9) 2_775 . . . ?
O5 Cd1 P1 Cd2 133.77(10) 2_665 . . . ?
O6 Cd1 P1 Cd2 28.37(11) . . . . ?
O4 Cd1 P1 Cd2 -166.70(9) 2_665 . . . ?
O2 Cd1 P1 Cd2 -87.18(15) . . . . ?
O1 Cd1 P1 Cd2 117.18(15) . . . . ?
O7 Cd1 P1 Cd2 12.37(8) . . . . ?
C7 Cd1 P1 Cd2 163.55(12) 2_665 . . . ?
C8 Cd1 P1 Cd2 19.97(8) . . . . ?
Cd1 Cd1 P1 Cd2 -77.344(19) 2_775 . . . ?
O3 Cd2 P1 O3 180.0 2_875 . . . ?
O7 Cd2 P1 O3 -36.0(3) 2_875 . . . ?
O7 Cd2 P1 O3 144.0(3) . . . . ?
O4 Cd2 P1 O3 -122.2(2) 1_665 . . . ?
O4 Cd2 P1 O3 57.8(2) 2_765 . . . ?
P1 Cd2 P1 O3 157(100) 2_875 . . . ?
O3 Cd2 P1 O2 -32.3(3) 2_875 . . . ?
O3 Cd2 P1 O2 147.7(3) . . . . ?
O7 Cd2 P1 O2 111.70(16) 2_875 . . . ?
O7 Cd2 P1 O2 -68.30(16) . . . . ?
O4 Cd2 P1 O2 25.47(15) 1_665 . . . ?
O4 Cd2 P1 O2 -154.53(15) 2_765 . . . ?
P1 Cd2 P1 O2 -55(100) 2_875 . . . ?
O3 Cd2 P1 O1 73.6(3) 2_875 . . . ?
O3 Cd2 P1 O1 -106.4(3) . . . . ?
O7 Cd2 P1 O1 -142.38(15) 2_875 . . . ?
O7 Cd2 P1 O1 37.62(15) . . . . ?
O4 Cd2 P1 O1 131.39(15) 1_665 . . . ?
O4 Cd2 P1 O1 -48.61(15) 2_765 . . . ?
P1 Cd2 P1 O1 51(100) 2_875 . . . ?
O3 Cd2 P1 C1 -144.1(3) 2_875 . . . ?
O3 Cd2 P1 C1 35.9(3) . . . . ?
O7 Cd2 P1 C1 -0.1(2) 2_875 . . . ?
O7 Cd2 P1 C1 179.9(2) . . . . ?
O4 Cd2 P1 C1 -86.3(2) 1_665 . . . ?
O4 Cd2 P1 C1 93.7(2) 2_765 . . . ?
P1 Cd2 P1 C1 -167(100) 2_875 . . . ?
O3 Cd2 P1 Cd1 22.4(2) 2_875 . . . ?
O3 Cd2 P1 Cd1 -157.6(2) . . . . ?
O7 Cd2 P1 Cd1 166.47(8) 2_875 . . . ?
O7 Cd2 P1 Cd1 -13.53(8) . . . . ?
O4 Cd2 P1 Cd1 80.24(7) 1_665 . . . ?
O4 Cd2 P1 Cd1 -99.76(7) 2_765 . . . ?
P1 Cd2 P1 Cd1 0(100) 2_875 . . . ?
O3 P1 O1 Cd1 -106.80(16) . . . . ?
O2 P1 O1 Cd1 20.53(17) . . . . ?
C1 P1 O1 Cd1 137.20(16) . . . . ?
Cd2 P1 O1 Cd1 -70.70(11) . . . . ?
O2 Cd1 O1 P1 -12.2(2) 2_775 . . . ?
O5 Cd1 O1 P1 -164.85(16) 2_665 . . . ?
O6 Cd1 O1 P1 111.02(15) . . . . ?
O4 Cd1 O1 P1 -111.65(15) 2_665 . . . ?
O2 Cd1 O1 P1 -14.08(12) . . . . ?
O7 Cd1 O1 P1 69.28(14) . . . . ?
C7 Cd1 O1 P1 -138.50(16) 2_665 . . . ?
C8 Cd1 O1 P1 89.01(15) . . . . ?
Cd1 Cd1 O1 P1 -13.26(13) 2_775 . . . ?
O3 P1 O2 Cd1 -34.1(5) . . . 2_775 ?
O1 P1 O2 Cd1 -162.5(4) . . . 2_775 ?
C1 P1 O2 Cd1 81.4(5) . . . 2_775 ?
Cd1 P1 O2 Cd1 -141.7(5) . . . 2_775 ?
Cd2 P1 O2 Cd1 -53.1(5) . . . 2_775 ?
O3 P1 O2 Cd1 107.57(17) . . . . ?
O1 P1 O2 Cd1 -20.75(18) . . . . ?
C1 P1 O2 Cd1 -136.86(15) . . . . ?
Cd2 P1 O2 Cd1 88.66(9) . . . . ?
O2 Cd1 O2 P1 -164.5(2) 2_775 . . . ?
O5 Cd1 O2 P1 57.3(2) 2_665 . . . ?
O6 Cd1 O2 P1 -89.67(19) . . . . ?
O4 Cd1 O2 P1 108.82(16) 2_665 . . . ?
O1 Cd1 O2 P1 14.09(12) . . . . ?
O7 Cd1 O2 P1 -73.69(15) . . . . ?
C7 Cd1 O2 P1 86.39(18) 2_665 . . . ?
C8 Cd1 O2 P1 -80.32(16) . . . . ?
Cd1 Cd1 O2 P1 -164.5(2) 2_775 . . . ?
O2 Cd1 O2 Cd1 0.0 2_775 . . 2_775 ?
O5 Cd1 O2 Cd1 -138.13(14) 2_665 . . 2_775 ?
O6 Cd1 O2 Cd1 74.85(18) . . . 2_775 ?
O4 Cd1 O2 Cd1 -86.66(14) 2_665 . . 2_775 ?
O1 Cd1 O2 Cd1 178.61(17) . . . 2_775 ?
O7 Cd1 O2 Cd1 90.83(13) . . . 2_775 ?
C7 Cd1 O2 Cd1 -109.09(15) 2_665 . . 2_775 ?
C8 Cd1 O2 Cd1 84.20(14) . . . 2_775 ?
P1 Cd1 O2 Cd1 164.5(2) . . . 2_775 ?
O2 P1 O3 Cd2 -35.6(3) . . . . ?
O1 P1 O3 Cd2 87.9(3) . . . . ?
C1 P1 O3 Cd2 -153.9(2) . . . . ?
Cd1 P1 O3 Cd2 25.4(3) . . . . ?
O3 Cd2 O3 P1 -102(100) 2_875 . . . ?
O7 Cd2 O3 P1 146.2(2) 2_875 . . . ?
O7 Cd2 O3 P1 -33.8(2) . . . . ?
O4 Cd2 O3 P1 58.1(2) 1_665 . . . ?
O4 Cd2 O3 P1 -121.9(2) 2_765 . . . ?
P1 Cd2 O3 P1 180.0 2_875 . . . ?
O2 Cd1 O6 C8 89.3(3) 2_775 . . . ?
O5 Cd1 O6 C8 -137.1(3) 2_665 . . . ?
O4 Cd1 O6 C8 178.4(2) 2_665 . . . ?
O2 Cd1 O6 C8 20.2(3) . . . . ?
O1 Cd1 O6 C8 -54.6(3) . . . . ?
O7 Cd1 O6 C8 0.5(2) . . . . ?
C7 Cd1 O6 C8 -156.2(3) 2_665 . . . ?
P1 Cd1 O6 C8 -18.7(3) . . . . ?
Cd1 Cd1 O6 C8 59.0(3) 2_775 . . . ?
O3 Cd2 O7 C8 24.6(5) 2_875 . . . ?
O3 Cd2 O7 C8 -155.4(5) . . . . ?
O7 Cd2 O7 C8 -10(100) 2_875 . . . ?
O4 Cd2 O7 C8 107.6(5) 1_665 . . . ?
O4 Cd2 O7 C8 -72.4(5) 2_765 . . . ?
P1 Cd2 O7 C8 11.4(5) 2_875 . . . ?
P1 Cd2 O7 C8 -168.6(5) . . . . ?
O3 Cd2 O7 Cd1 -147.19(17) 2_875 . . . ?
O3 Cd2 O7 Cd1 32.81(17) . . . . ?
O7 Cd2 O7 Cd1 178(100) 2_875 . . . ?
O4 Cd2 O7 Cd1 -64.12(16) 1_665 . . . ?
O4 Cd2 O7 Cd1 115.88(16) 2_765 . . . ?
P1 Cd2 O7 Cd1 -160.38(12) 2_875 . . . ?
P1 Cd2 O7 Cd1 19.62(12) . . . . ?
O2 Cd1 O7 C8 -90.5(2) 2_775 . . . ?
O5 Cd1 O7 C8 54.6(3) 2_665 . . . ?
O6 Cd1 O7 C8 -0.5(2) . . . . ?
O4 Cd1 O7 C8 -31.1(19) 2_665 . . . ?
O2 Cd1 O7 C8 -166.0(2) . . . . ?
O1 Cd1 O7 C8 133.7(2) . . . . ?
C7 Cd1 O7 C8 52.7(4) 2_665 . . . ?
P1 Cd1 O7 C8 163.4(2) . . . . ?
Cd1 Cd1 O7 C8 -130.1(2) 2_775 . . . ?
O2 Cd1 O7 Cd2 85.02(17) 2_775 . . . ?
O5 Cd1 O7 Cd2 -129.87(17) 2_665 . . . ?
O6 Cd1 O7 Cd2 175.0(2) . . . . ?
O4 Cd1 O7 Cd2 144.4(18) 2_665 . . . ?
O2 Cd1 O7 Cd2 9.51(15) . . . . ?
O1 Cd1 O7 Cd2 -50.82(15) . . . . ?
C7 Cd1 O7 Cd2 -131.8(2) 2_665 . . . ?
C8 Cd1 O7 Cd2 175.5(3) . . . . ?
P1 Cd1 O7 Cd2 -21.06(13) . . . . ?
Cd1 Cd1 O7 Cd2 45.46(14) 2_775 . . . ?
C2 N1 C1 P1 -57.8(4) . . . . ?
C6 N1 C1 P1 178.6(3) . . . . ?
O3 P1 C1 N1 -157.8(3) . . . . ?
O2 P1 C1 N1 80.5(3) . . . . ?
O1 P1 C1 N1 -34.6(3) . . . . ?
Cd1 P1 C1 N1 23.1(4) . . . . ?
Cd2 P1 C1 N1 -177.41(18) . . . . ?
C1 N1 C2 C3 175.7(4) . . . . ?
C6 N1 C2 C3 -60.1(4) . . . . ?
N1 C2 C3 C4 56.9(5) . . . . ?
C2 C3 C4 C5 -51.7(5) . . . . ?
C2 C3 C4 C7 -174.2(4) . . . . ?
C7 C4 C5 C6 170.5(4) . . . . ?
C3 C4 C5 C6 51.3(5) . . . . ?
C2 N1 C6 C5 61.0(4) . . . . ?
C1 N1 C6 C5 -173.2(3) . . . . ?
C4 C5 C6 N1 -57.3(5) . . . . ?
Cd1 O5 C7 O4 -4.1(5) 2_665 . . . ?
Cd1 O5 C7 C4 174.0(3) 2_665 . . . ?
Cd1 O4 C7 O5 3.9(5) 2_665 . . . ?
Cd2 O4 C7 O5 -138.3(5) 1_445 . . . ?
Cd1 O4 C7 C4 -174.1(4) 2_665 . . . ?
Cd2 O4 C7 C4 43.7(8) 1_445 . . . ?
Cd2 O4 C7 Cd1 -142.2(6) 1_445 . . 2_665 ?
C5 C4 C7 O5 128.0(4) . . . . ?
C3 C4 C7 O5 -111.6(5) . . . . ?
C5 C4 C7 O4 -53.9(6) . . . . ?
C3 C4 C7 O4 66.4(5) . . . . ?
C5 C4 C7 Cd1 -172(3) . . . 2_665 ?
C3 C4 C7 Cd1 -51(3) . . . 2_665 ?
Cd1 O6 C8 O7 -0.9(4) . . . . ?
Cd1 O6 C8 C9 177.2(3) . . . . ?
Cd2 O7 C8 O6 -172.3(3) . . . . ?
Cd1 O7 C8 O6 0.9(4) . . . . ?
Cd2 O7 C8 C9 9.6(7) . . . . ?
Cd1 O7 C8 C9 -177.2(3) . . . . ?
Cd2 O7 C8 Cd1 -173.2(5) . . . . ?
O2 Cd1 C8 O6 -90.2(3) 2_775 . . . ?
O5 Cd1 C8 O6 45.3(3) 2_665 . . . ?
O4 Cd1 C8 O6 -2.7(4) 2_665 . . . ?
O2 Cd1 C8 O6 -164.6(2) . . . . ?
O1 Cd1 C8 O6 133.5(3) . . . . ?
O7 Cd1 C8 O6 -179.1(4) . . . . ?
C7 Cd1 C8 O6 30.6(3) 2_665 . . . ?
P1 Cd1 C8 O6 164.7(2) . . . . ?
Cd1 Cd1 C8 O6 -128.4(2) 2_775 . . . ?
O2 Cd1 C8 O7 88.9(2) 2_775 . . . ?
O5 Cd1 C8 O7 -135.6(2) 2_665 . . . ?
O6 Cd1 C8 O7 179.1(4) . . . . ?
O4 Cd1 C8 O7 176.4(2) 2_665 . . . ?
O2 Cd1 C8 O7 14.5(3) . . . . ?
O1 Cd1 C8 O7 -47.4(2) . . . . ?
C7 Cd1 C8 O7 -150.3(2) 2_665 . . . ?
P1 Cd1 C8 O7 -16.2(2) . . . . ?
Cd1 Cd1 C8 O7 50.7(2) 2_775 . . . ?
O2 Cd1 C8 C9 -116(3) 2_775 . . . ?
O5 Cd1 C8 C9 19(3) 2_665 . . . ?
O6 Cd1 C8 C9 -26(3) . . . . ?
O4 Cd1 C8 C9 -29(3) 2_665 . . . ?
O2 Cd1 C8 C9 169(3) . . . . ?
O1 Cd1 C8 C9 107(3) . . . . ?
O7 Cd1 C8 C9 155(3) . . . . ?
C7 Cd1 C8 C9 5(3) 2_665 . . . ?
P1 Cd1 C8 C9 139(3) . . . . ?
Cd1 Cd1 C8 C9 -155(3) 2_775 . . . ?
O6 C8 C9 C11 31.6(6) . . . . ?
O7 C8 C9 C11 -150.2(4) . . . . ?
Cd1 C8 C9 C11 56(3) . . . . ?
O6 C8 C9 C10 -144.7(4) . . . . ?
O7 C8 C9 C10 33.4(6) . . . . ?
Cd1 C8 C9 C10 -120(3) . . . . ?
C11 C9 C10 C11 1.4(7) . . . 2_874 ?
C8 C9 C10 C11 177.8(4) . . . 2_874 ?
C10 C9 C11 C10 -1.4(7) . . . 2_874 ?
C8 C9 C11 C10 -177.8(4) . . . 2_874 ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        26.49
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         0.882
_refine_diff_density_min         -2.418
_refine_diff_density_rms         0.141