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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 999327'
_audit_update_record             
;
2014-04-24 deposited with the CCDC.
2015-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H12 Cd3 O14'
_chemical_formula_weight         729.43

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'
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                   11.8373(10)
_cell_length_b                   11.5492(9)
_cell_length_c                   12.7035(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.0680(10)
_cell_angle_gamma                90.00
_cell_volume                     1729.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    7308
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      28.18

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_absorpt_coefficient_mu    3.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5034
_exptl_absorpt_correction_T_max  0.5660
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12544
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         25.50
_reflns_number_total             3207
_reflns_number_gt                2984
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0394P)²+10.3525P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3207
_refine_ls_number_parameters     268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0826
_refine_ls_wR_factor_gt          0.0811
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.002
_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 0.50198(3) 0.29232(3) 1.11654(3) 0.02114(12) Uani 1 1 d . . .
Cd2 Cd 0.72084(3) 0.27548(3) 0.82499(3) 0.02117(11) Uani 1 1 d . . .
Cd3 Cd 0.50715(4) 0.06604(4) 0.88007(3) 0.03309(13) Uani 1 1 d . . .
O1 O 1.2988(3) 0.3182(4) 1.0980(3) 0.0301(9) Uani 1 1 d . . .
O2 O 1.3918(3) 0.3559(3) 0.9587(3) 0.0281(8) Uani 1 1 d . . .
O3 O 1.0735(3) 0.3915(3) 0.6565(3) 0.0268(8) Uani 1 1 d . . .
O4 O 1.1358(4) 0.6202(4) 0.6665(4) 0.0455(11) Uani 1 1 d . . .
O5 O 1.2901(4) 0.5870(4) 0.5915(4) 0.0423(11) Uani 1 1 d . . .
O6 O 0.8812(3) 0.3821(3) 0.7528(3) 0.0221(8) Uani 1 1 d . . .
O7 O 0.6903(4) 0.5879(4) 0.6334(4) 0.0415(11) Uani 1 1 d . . .
O8 O 0.6657(3) 0.4445(4) 0.7436(4) 0.0379(10) Uani 1 1 d . . .
O9 O 0.8779(3) 0.3548(4) 0.9540(3) 0.0248(8) Uani 1 1 d . . .
O10 O 0.6983(3) 0.2953(4) 1.1538(3) 0.0350(10) Uani 1 1 d . . .
O11 O 0.6667(3) 0.3398(4) 0.9866(3) 0.0287(9) Uani 1 1 d . . .
O14 O 0.5249(2) 0.4875(2) 1.1710(2) 0.0323(9) Uani 1 1 d . . .
H1W H 0.4631 0.5091 1.1898 0.048 Uiso 1 1 d R . .
H2W H 0.5531 0.5388 1.1351 0.048 Uiso 1 1 d R . .
O13 O 0.4713(2) 0.1113(2) 1.0548(2) 0.0257(8) Uani 1 1 d R . .
H13 H 0.3819 0.1258 1.0405 0.031 Uiso 1 1 d R . .
C2 C 1.1881(4) 0.3574(4) 0.9355(4) 0.0195(10) Uani 1 1 d . . .
C7 C 1.0864(4) 0.3489(4) 0.9836(4) 0.0197(10) Uani 1 1 d . . .
H7 H 1.0869 0.3365 1.0560 0.024 Uiso 1 1 calc R . .
C6 C 0.9854(4) 0.3593(4) 0.9208(4) 0.0176(10) Uani 1 1 d . . .
C5 C 0.9851(4) 0.3769(4) 0.8119(4) 0.0183(10) Uani 1 1 d . . .
C4 C 1.0865(4) 0.3819(4) 0.7642(4) 0.0186(10) Uani 1 1 d . . .
C3 C 1.1887(4) 0.3733(5) 0.8266(4) 0.0217(11) Uani 1 1 d . . .
H3 H 1.2570 0.3780 0.7960 0.026 Uiso 1 1 calc R . .
C1 C 1.2996(4) 0.3434(4) 1.0028(4) 0.0216(11) Uani 1 1 d . . .
C8 C 1.1695(5) 0.4274(5) 0.6049(4) 0.0268(12) Uani 1 1 d . . .
H8A H 1.1543 0.4144 0.5295 0.032 Uiso 1 1 calc R . .
H8B H 1.2341 0.3800 0.6296 0.032 Uiso 1 1 calc R . .
C9 C 1.1997(5) 0.5541(5) 0.6237(4) 0.0292(12) Uani 1 1 d . . .
C10 C 0.8535(5) 0.4927(6) 0.7069(6) 0.0436(17) Uani 1 1 d . . .
H10A H 0.8837 0.4982 0.6385 0.052 Uiso 1 1 calc R . .
H10B H 0.8878 0.5533 0.7518 0.052 Uiso 1 1 calc R . .
C11 C 0.7265(4) 0.5090(5) 0.6938(4) 0.0267(12) Uani 1 1 d . . .
C12 C 0.8610(4) 0.3279(5) 1.0607(4) 0.0209(10) Uani 1 1 d . . .
H12A H 0.8933 0.3878 1.1077 0.025 Uiso 1 1 calc R . .
H12B H 0.8966 0.2546 1.0810 0.025 Uiso 1 1 calc R . .
C13 C 0.7338(4) 0.3206(4) 1.0663(4) 0.0196(10) Uani 1 1 d . . .
O12 O 0.5257(3) 0.2289(3) 0.7954(3) 0.0204(7) Uani 1 1 d . . .
H12 H 0.4824 0.2709 0.8182 0.024 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 O13 2.251(3) . ?
Cd1 O12 2.277(3) 4_566 ?
Cd1 O10 2.330(4) . ?
Cd1 O14 2.366(3) . ?
Cd1 O2 2.409(4) 1_455 ?
Cd1 O1 2.414(4) 1_455 ?
Cd1 C1 2.750(5) 1_455 ?
Cd2 O8 2.277(4) . ?
Cd2 O10 2.317(4) 4_565 ?
Cd2 O11 2.326(4) . ?
Cd2 O12 2.369(4) . ?
Cd2 O5 2.430(5) 2_746 ?
Cd2 O4 2.466(5) 2_746 ?
Cd2 O6 2.503(3) . ?
Cd2 O9 2.538(4) . ?
Cd3 O12 2.188(3) . ?
Cd3 O13 2.216(3) 3_657 ?
Cd3 O7 2.342(4) 2_646 ?
Cd3 O13 2.355(3) . ?
Cd3 O5 2.407(5) 2_746 ?
Cd3 Cd3 3.4251(8) 3_657 ?
O1 C1 1.245(7) . ?
O1 Cd1 2.414(4) 1_655 ?
O2 C1 1.278(6) . ?
O2 Cd1 2.409(4) 1_655 ?
O3 C4 1.367(6) . ?
O3 C8 1.423(6) . ?
O4 C9 1.234(7) . ?
O4 Cd2 2.466(5) 2_756 ?
O5 C9 1.239(7) . ?
O5 Cd3 2.407(5) 2_756 ?
O5 Cd2 2.430(5) 2_756 ?
O6 C5 1.385(6) . ?
O6 C10 1.431(7) . ?
O7 C11 1.242(7) . ?
O7 Cd3 2.342(4) 2_656 ?
O8 C11 1.247(7) . ?
O9 C6 1.377(6) . ?
O9 C12 1.421(6) . ?
O10 C13 1.256(6) . ?
O10 Cd2 2.317(4) 4_566 ?
O11 C13 1.250(6) . ?
O14 H1W 0.8280 . ?
O14 H2W 0.8356 . ?
O13 Cd3 2.216(3) 3_657 ?
O13 H13 1.0712 . ?
C2 C3 1.395(7) . ?
C2 C7 1.401(7) . ?
C2 C1 1.517(7) . ?
C7 C6 1.383(7) . ?
C7 H7 0.9300 . ?
C6 C5 1.398(7) . ?
C5 C4 1.392(7) . ?
C4 C3 1.390(7) . ?
C3 H3 0.9300 . ?
C1 Cd1 2.750(5) 1_655 ?
C8 C9 1.520(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 C11 1.510(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 C13 1.516(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
O12 Cd1 2.277(3) 4_565 ?
O12 H12 0.7801 . ?

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
O13 Cd1 O12 104.46(11) . 4_566 ?
O13 Cd1 O10 102.23(13) . . ?
O12 Cd1 O10 76.48(13) 4_566 . ?
O13 Cd1 O14 175.78(14) . . ?
O12 Cd1 O14 79.05(11) 4_566 . ?
O10 Cd1 O14 80.79(13) . . ?
O13 Cd1 O2 86.21(12) . 1_455 ?
O12 Cd1 O2 150.86(13) 4_566 1_455 ?
O10 Cd1 O2 128.43(13) . 1_455 ?
O14 Cd1 O2 89.59(12) . 1_455 ?
O13 Cd1 O1 87.27(12) . 1_455 ?
O12 Cd1 O1 98.30(13) 4_566 1_455 ?
O10 Cd1 O1 170.00(15) . 1_455 ?
O14 Cd1 O1 89.90(12) . 1_455 ?
O2 Cd1 O1 54.53(13) 1_455 1_455 ?
O13 Cd1 C1 84.84(13) . 1_455 ?
O12 Cd1 C1 124.89(14) 4_566 1_455 ?
O10 Cd1 C1 155.53(15) . 1_455 ?
O14 Cd1 C1 91.21(13) . 1_455 ?
O2 Cd1 C1 27.70(14) 1_455 1_455 ?
O1 Cd1 C1 26.91(14) 1_455 1_455 ?
O8 Cd2 O10 82.63(17) . 4_565 ?
O8 Cd2 O11 92.09(16) . . ?
O10 Cd2 O11 157.43(13) 4_565 . ?
O8 Cd2 O12 83.46(13) . . ?
O10 Cd2 O12 74.98(13) 4_565 . ?
O11 Cd2 O12 82.64(12) . . ?
O8 Cd2 O5 160.35(15) . 2_746 ?
O10 Cd2 O5 95.02(16) 4_565 2_746 ?
O11 Cd2 O5 82.61(15) . 2_746 ?
O12 Cd2 O5 77.12(14) . 2_746 ?
O8 Cd2 O4 144.32(15) . 2_746 ?
O10 Cd2 O4 78.83(16) 4_565 2_746 ?
O11 Cd2 O4 115.85(15) . 2_746 ?
O12 Cd2 O4 119.98(14) . 2_746 ?
O5 Cd2 O4 52.57(15) 2_746 2_746 ?
O8 Cd2 O6 66.95(13) . . ?
O10 Cd2 O6 81.85(13) 4_565 . ?
O11 Cd2 O6 116.30(13) . . ?
O12 Cd2 O6 144.46(11) . . ?
O5 Cd2 O6 132.21(13) 2_746 . ?
O4 Cd2 O6 80.36(13) 2_746 . ?
O8 Cd2 O9 98.52(14) . . ?
O10 Cd2 O9 138.66(12) 4_565 . ?
O11 Cd2 O9 63.76(11) . . ?
O12 Cd2 O9 146.36(11) . . ?
O5 Cd2 O9 96.06(15) 2_746 . ?
O4 Cd2 O9 76.82(15) 2_746 . ?
O6 Cd2 O9 61.53(11) . . ?
O12 Cd3 O13 164.90(12) . 3_657 ?
O12 Cd3 O7 90.83(15) . 2_646 ?
O13 Cd3 O7 102.00(14) 3_657 2_646 ?
O12 Cd3 O13 107.87(11) . . ?
O13 Cd3 O13 82.97(10) 3_657 . ?
O7 Cd3 O13 77.47(13) 2_646 . ?
O12 Cd3 O5 81.09(15) . 2_746 ?
O13 Cd3 O5 87.52(13) 3_657 2_746 ?
O7 Cd3 O5 167.25(16) 2_646 2_746 ?
O13 Cd3 O5 95.54(13) . 2_746 ?
O12 Cd3 Cd3 146.67(9) . 3_657 ?
O13 Cd3 Cd3 43.03(7) 3_657 3_657 ?
O7 Cd3 Cd3 89.16(12) 2_646 3_657 ?
O13 Cd3 Cd3 39.94(7) . 3_657 ?
O5 Cd3 Cd3 92.20(11) 2_746 3_657 ?
C1 O1 Cd1 91.7(3) . 1_655 ?
C1 O2 Cd1 91.2(3) . 1_655 ?
C4 O3 C8 117.5(4) . . ?
C9 O4 Cd2 91.3(4) . 2_756 ?
C9 O5 Cd3 143.0(4) . 2_756 ?
C9 O5 Cd2 92.9(4) . 2_756 ?
Cd3 O5 Cd2 96.65(16) 2_756 2_756 ?
C5 O6 C10 114.9(4) . . ?
C5 O6 Cd2 116.5(3) . . ?
C10 O6 Cd2 115.8(3) . . ?
C11 O7 Cd3 104.7(4) . 2_656 ?
C11 O8 Cd2 126.0(3) . . ?
C6 O9 C12 120.8(4) . . ?
C6 O9 Cd2 117.4(3) . . ?
C12 O9 Cd2 112.4(3) . . ?
C13 O10 Cd2 153.2(4) . 4_566 ?
C13 O10 Cd1 103.3(3) . . ?
Cd2 O10 Cd1 102.45(14) 4_566 . ?
C13 O11 Cd2 117.0(3) . . ?
Cd1 O14 H1W 106.9 . . ?
Cd1 O14 H2W 123.9 . . ?
H1W O14 H2W 110.5 . . ?
Cd3 O13 Cd1 135.94(13) 3_657 . ?
Cd3 O13 Cd3 97.03(10) 3_657 . ?
Cd1 O13 Cd3 119.86(12) . . ?
Cd3 O13 H13 106.7 3_657 . ?
Cd1 O13 H13 92.3 . . ?
Cd3 O13 H13 97.6 . . ?
C3 C2 C7 121.4(4) . . ?
C3 C2 C1 119.6(4) . . ?
C7 C2 C1 119.0(4) . . ?
C6 C7 C2 118.3(5) . . ?
C6 C7 H7 120.8 . . ?
C2 C7 H7 120.8 . . ?
O9 C6 C7 126.6(4) . . ?
O9 C6 C5 112.8(4) . . ?
C7 C6 C5 120.7(4) . . ?
O6 C5 C4 121.4(4) . . ?
O6 C5 C6 117.9(4) . . ?
C4 C5 C6 120.7(4) . . ?
O3 C4 C3 126.3(4) . . ?
O3 C4 C5 114.5(4) . . ?
C3 C4 C5 119.2(4) . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
O1 C1 O2 122.2(5) . . ?
O1 C1 C2 119.5(4) . . ?
O2 C1 C2 118.3(5) . . ?
O1 C1 Cd1 61.4(3) . 1_655 ?
O2 C1 Cd1 61.1(3) . 1_655 ?
C2 C1 Cd1 173.4(4) . 1_655 ?
O3 C8 C9 113.2(4) . . ?
O3 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
O3 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
O4 C9 O5 122.5(6) . . ?
O4 C9 C8 121.3(5) . . ?
O5 C9 C8 116.2(5) . . ?
O6 C10 C11 110.3(5) . . ?
O6 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
O6 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
O7 C11 O8 124.7(5) . . ?
O7 C11 C10 116.4(5) . . ?
O8 C11 C10 118.9(5) . . ?
O9 C12 C13 106.3(4) . . ?
O9 C12 H12A 110.5 . . ?
C13 C12 H12A 110.5 . . ?
O9 C12 H12B 110.5 . . ?
C13 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
O11 C13 O10 121.3(5) . . ?
O11 C13 C12 120.9(4) . . ?
O10 C13 C12 117.8(4) . . ?
Cd3 O12 Cd1 112.91(15) . 4_565 ?
Cd3 O12 Cd2 104.82(14) . . ?
Cd1 O12 Cd2 102.44(13) 4_565 . ?
Cd3 O12 H12 104.7 . . ?
Cd1 O12 H12 114.2 4_565 . ?
Cd2 O12 H12 117.6 . . ?

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
O8 Cd2 O6 C5 143.7(4) . . . . ?
O10 Cd2 O6 C5 -130.9(3) 4_565 . . . ?
O11 Cd2 O6 C5 63.2(3) . . . . ?
O12 Cd2 O6 C5 179.7(3) . . . . ?
O5 Cd2 O6 C5 -41.5(4) 2_746 . . . ?
O4 Cd2 O6 C5 -50.9(3) 2_746 . . . ?
O9 Cd2 O6 C5 29.2(3) . . . . ?
O8 Cd2 O6 C10 4.0(4) . . . . ?
O10 Cd2 O6 C10 89.4(4) 4_565 . . . ?
O11 Cd2 O6 C10 -76.5(4) . . . . ?
O12 Cd2 O6 C10 40.0(5) . . . . ?
O5 Cd2 O6 C10 178.8(4) 2_746 . . . ?
O4 Cd2 O6 C10 169.3(4) 2_746 . . . ?
O9 Cd2 O6 C10 -110.5(4) . . . . ?
O10 Cd2 O8 C11 -78.1(5) 4_565 . . . ?
O11 Cd2 O8 C11 124.0(5) . . . . ?
O12 Cd2 O8 C11 -153.7(5) . . . . ?
O5 Cd2 O8 C11 -162.3(5) 2_746 . . . ?
O4 Cd2 O8 C11 -19.0(6) 2_746 . . . ?
O6 Cd2 O8 C11 6.2(4) . . . . ?
O9 Cd2 O8 C11 60.2(5) . . . . ?
O8 Cd2 O9 C6 -89.7(3) . . . . ?
O10 Cd2 O9 C6 -1.2(4) 4_565 . . . ?
O11 Cd2 O9 C6 -177.8(4) . . . . ?
O12 Cd2 O9 C6 179.3(3) . . . . ?
O5 Cd2 O9 C6 103.5(3) 2_746 . . . ?
O4 Cd2 O9 C6 54.2(3) 2_746 . . . ?
O6 Cd2 O9 C6 -31.8(3) . . . . ?
O8 Cd2 O9 C12 123.5(3) . . . . ?
O10 Cd2 O9 C12 -148.0(3) 4_565 . . . ?
O11 Cd2 O9 C12 35.4(3) . . . . ?
O12 Cd2 O9 C12 32.5(4) . . . . ?
O5 Cd2 O9 C12 -43.3(3) 2_746 . . . ?
O4 Cd2 O9 C12 -92.5(3) 2_746 . . . ?
O6 Cd2 O9 C12 -178.6(4) . . . . ?
O13 Cd1 O10 C13 84.9(4) . . . . ?
O12 Cd1 O10 C13 -172.9(4) 4_566 . . . ?
O14 Cd1 O10 C13 -92.1(3) . . . . ?
O2 Cd1 O10 C13 -10.0(4) 1_455 . . . ?
O1 Cd1 O10 C13 -113.6(8) 1_455 . . . ?
C1 Cd1 O10 C13 -19.8(6) 1_455 . . . ?
O13 Cd1 O10 Cd2 -87.32(16) . . . 4_566 ?
O12 Cd1 O10 Cd2 14.83(15) 4_566 . . 4_566 ?
O14 Cd1 O10 Cd2 95.69(16) . . . 4_566 ?
O2 Cd1 O10 Cd2 177.76(14) 1_455 . . 4_566 ?
O1 Cd1 O10 Cd2 74.2(8) 1_455 . . 4_566 ?
C1 Cd1 O10 Cd2 167.9(3) 1_455 . . 4_566 ?
O8 Cd2 O11 C13 -135.9(4) . . . . ?
O10 Cd2 O11 C13 148.4(4) 4_565 . . . ?
O12 Cd2 O11 C13 141.0(4) . . . . ?
O5 Cd2 O11 C13 63.1(4) 2_746 . . . ?
O4 Cd2 O11 C13 21.2(4) 2_746 . . . ?
O6 Cd2 O11 C13 -70.6(4) . . . . ?
O9 Cd2 O11 C13 -37.4(4) . . . . ?
O12 Cd1 O13 Cd3 -14.6(2) 4_566 . . 3_657 ?
O10 Cd1 O13 Cd3 64.4(2) . . . 3_657 ?
O14 Cd1 O13 Cd3 -160.4(17) . . . 3_657 ?
O2 Cd1 O13 Cd3 -167.1(2) 1_455 . . 3_657 ?
O1 Cd1 O13 Cd3 -112.48(19) 1_455 . . 3_657 ?
C1 Cd1 O13 Cd3 -139.3(2) 1_455 . . 3_657 ?
O12 Cd1 O13 Cd3 -157.40(14) 4_566 . . . ?
O10 Cd1 O13 Cd3 -78.42(16) . . . . ?
O14 Cd1 O13 Cd3 56.9(19) . . . . ?
O2 Cd1 O13 Cd3 50.12(14) 1_455 . . . ?
O1 Cd1 O13 Cd3 104.74(15) 1_455 . . . ?
C1 Cd1 O13 Cd3 77.87(16) 1_455 . . . ?
O12 Cd3 O13 Cd3 -169.21(12) . . . 3_657 ?
O13 Cd3 O13 Cd3 0.0 3_657 . . 3_657 ?
O7 Cd3 O13 Cd3 104.00(14) 2_646 . . 3_657 ?
O5 Cd3 O13 Cd3 -86.81(14) 2_746 . . 3_657 ?
O12 Cd3 O13 Cd1 -14.29(17) . . . . ?
O13 Cd3 O13 Cd1 154.92(19) 3_657 . . . ?
O7 Cd3 O13 Cd1 -101.07(17) 2_646 . . . ?
O5 Cd3 O13 Cd1 68.12(16) 2_746 . . . ?
Cd3 Cd3 O13 Cd1 154.93(19) 3_657 . . . ?
C3 C2 C7 C6 -1.5(8) . . . . ?
C1 C2 C7 C6 -178.6(5) . . . . ?
C12 O9 C6 C7 -5.5(8) . . . . ?
Cd2 O9 C6 C7 -149.4(4) . . . . ?
C12 O9 C6 C5 174.7(4) . . . . ?
Cd2 O9 C6 C5 30.9(5) . . . . ?
C2 C7 C6 O9 -179.2(5) . . . . ?
C2 C7 C6 C5 0.6(8) . . . . ?
C10 O6 C5 C4 -70.5(6) . . . . ?
Cd2 O6 C5 C4 149.5(4) . . . . ?
C10 O6 C5 C6 113.3(6) . . . . ?
Cd2 O6 C5 C6 -26.8(5) . . . . ?
O9 C6 C5 O6 -2.7(6) . . . . ?
C7 C6 C5 O6 177.5(5) . . . . ?
O9 C6 C5 C4 -179.0(4) . . . . ?
C7 C6 C5 C4 1.2(8) . . . . ?
C8 O3 C4 C3 -18.4(7) . . . . ?
C8 O3 C4 C5 163.8(4) . . . . ?
O6 C5 C4 O3 -0.4(7) . . . . ?
C6 C5 C4 O3 175.7(4) . . . . ?
O6 C5 C4 C3 -178.3(4) . . . . ?
C6 C5 C4 C3 -2.2(7) . . . . ?
O3 C4 C3 C2 -176.4(5) . . . . ?
C5 C4 C3 C2 1.2(8) . . . . ?
C7 C2 C3 C4 0.6(8) . . . . ?
C1 C2 C3 C4 177.7(5) . . . . ?
Cd1 O1 C1 O2 -6.0(5) 1_655 . . . ?
Cd1 O1 C1 C2 172.5(4) 1_655 . . . ?
Cd1 O2 C1 O1 6.0(5) 1_655 . . . ?
Cd1 O2 C1 C2 -172.5(4) 1_655 . . . ?
C3 C2 C1 O1 -173.1(5) . . . . ?
C7 C2 C1 O1 4.1(7) . . . . ?
C3 C2 C1 O2 5.5(7) . . . . ?
C7 C2 C1 O2 -177.3(5) . . . . ?
C3 C2 C1 Cd1 -78(3) . . . 1_655 ?
C7 C2 C1 Cd1 100(3) . . . 1_655 ?
C4 O3 C8 C9 -71.0(6) . . . . ?
Cd2 O4 C9 O5 -9.2(6) 2_756 . . . ?
Cd2 O4 C9 C8 172.5(5) 2_756 . . . ?
Cd3 O5 C9 O4 114.4(7) 2_756 . . . ?
Cd2 O5 C9 O4 9.4(6) 2_756 . . . ?
Cd3 O5 C9 C8 -67.3(8) 2_756 . . . ?
Cd2 O5 C9 C8 -172.3(4) 2_756 . . . ?
O3 C8 C9 O4 -10.0(8) . . . . ?
O3 C8 C9 O5 171.7(5) . . . . ?
C5 O6 C10 C11 -151.5(5) . . . . ?
Cd2 O6 C10 C11 -11.1(7) . . . . ?
Cd3 O7 C11 O8 -7.6(7) 2_656 . . . ?
Cd3 O7 C11 C10 172.8(5) 2_656 . . . ?
Cd2 O8 C11 O7 165.3(4) . . . . ?
Cd2 O8 C11 C10 -15.1(8) . . . . ?
O6 C10 C11 O7 -163.7(5) . . . . ?
O6 C10 C11 O8 16.6(8) . . . . ?
C6 O9 C12 C13 -175.4(4) . . . . ?
Cd2 O9 C12 C13 -29.8(5) . . . . ?
Cd2 O11 C13 O10 -143.3(4) . . . . ?
Cd2 O11 C13 C12 37.1(6) . . . . ?
Cd2 O10 C13 O11 164.6(6) 4_566 . . . ?
Cd1 O10 C13 O11 1.6(6) . . . . ?
Cd2 O10 C13 C12 -15.8(11) 4_566 . . . ?
Cd1 O10 C13 C12 -178.8(4) . . . . ?
O9 C12 C13 O11 -1.7(7) . . . . ?
O9 C12 C13 O10 178.7(5) . . . . ?
O13 Cd3 O12 Cd1 64.7(5) 3_657 . . 4_565 ?
O7 Cd3 O12 Cd1 -83.70(18) 2_646 . . 4_565 ?
O13 Cd3 O12 Cd1 -160.80(13) . . . 4_565 ?
O5 Cd3 O12 Cd1 106.21(18) 2_746 . . 4_565 ?
Cd3 Cd3 O12 Cd1 -173.43(4) 3_657 . . 4_565 ?
O13 Cd3 O12 Cd2 -46.0(5) 3_657 . . . ?
O7 Cd3 O12 Cd2 165.58(15) 2_646 . . . ?
O13 Cd3 O12 Cd2 88.48(13) . . . . ?
O5 Cd3 O12 Cd2 -4.50(15) 2_746 . . . ?
Cd3 Cd3 O12 Cd2 75.9(2) 3_657 . . . ?
O8 Cd2 O12 Cd3 -172.51(17) . . . . ?
O10 Cd2 O12 Cd3 103.40(17) 4_565 . . . ?
O11 Cd2 O12 Cd3 -79.53(16) . . . . ?
O5 Cd2 O12 Cd3 4.52(15) 2_746 . . . ?
O4 Cd2 O12 Cd3 36.1(2) 2_746 . . . ?
O6 Cd2 O12 Cd3 154.47(16) . . . . ?
O9 Cd2 O12 Cd3 -76.9(2) . . . . ?
O8 Cd2 O12 Cd1 69.41(16) . . . 4_565 ?
O10 Cd2 O12 Cd1 -14.68(15) 4_565 . . 4_565 ?
O11 Cd2 O12 Cd1 162.39(16) . . . 4_565 ?
O5 Cd2 O12 Cd1 -113.56(16) 2_746 . . 4_565 ?
O4 Cd2 O12 Cd1 -81.95(18) 2_746 . . 4_565 ?
O6 Cd2 O12 Cd1 36.4(3) . . . 4_565 ?
O9 Cd2 O12 Cd1 164.98(17) . . . 4_565 ?

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
O14 H2W O2 0.84 1.86 2.692(5) 173.3 3_767
O14 H1W O8 0.83 1.89 2.705(5) 170.1 3_667
O12 H12 O2 0.78 2.37 3.090(5) 153.1 1_455
O13 H13 O1 1.07 2.56 3.221(5) 119.0 1_455
O13 H13 O7 1.07 2.34 2.939(5) 113.8 2_646

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.069
_refine_diff_density_min         -1.848
_refine_diff_density_rms         0.143
