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

#######################################################################
#
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#                                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
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data_compound1

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            cadmiumfurnaedicarboxylate
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H27 Cd3 N4 O20'
_chemical_formula_weight         1100.75

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.0130(4)
_cell_length_b                   18.6170(8)
_cell_length_c                   21.2365(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.844(2)
_cell_angle_gamma                90
_cell_volume                     3956.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       rodlike
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_F_000             2156
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.681
_shelx_estimated_absorpt_T_min   0.752
_shelx_estimated_absorpt_T_max   0.850
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35944
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.477
_diffrn_reflns_theta_max         28.418
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             9731
_reflns_number_gt                7673
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0762P)²+41.3041P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9731
_refine_ls_number_parameters     480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.1869
_refine_ls_wR_factor_gt          0.1740
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.91779(6) 0.39542(4) 0.22708(3) 0.03848(17) Uani 1 1 d . . . . .
Cd2 Cd 0.30488(5) 0.37400(3) 0.32806(2) 0.02474(14) Uani 1 1 d . . . . .
Cd3 Cd 0.31395(5) 0.32685(3) 0.14642(2) 0.02273(13) Uani 1 1 d . . . . .
O1 O 1.0566(5) 0.3756(3) 0.3122(3) 0.0361(13) Uani 1 1 d . . . . .
O10 O 0.1499(6) 0.3273(4) 0.3962(3) 0.0419(14) Uani 1 1 d . . . . .
O18 O 0.8034(5) 0.3523(3) 0.3593(2) 0.0281(11) Uani 1 1 d . . . . .
O8 O 0.4659(5) 0.3130(4) 0.3951(3) 0.0403(14) Uani 1 1 d . . . . .
O12 O 0.3083(6) 0.2866(3) 0.2527(3) 0.0331(12) Uani 1 1 d . . . . .
O15 O 0.4632(5) 0.3009(4) 0.0634(3) 0.0470(17) Uani 1 1 d . . . . .
O3 O 1.0615(5) 0.3447(3) 0.1601(2) 0.0330(12) Uani 1 1 d . . . . .
O20 O 0.8038(5) 0.3228(3) 0.1094(2) 0.0278(11) Uani 1 1 d . . . . .
O16 O 0.1449(5) 0.3073(3) 0.0714(3) 0.0363(13) Uani 1 1 d . . . . .
O17 O 0.3152(7) 0.4457(3) 0.1425(3) 0.0465(15) Uani 1 1 d . . . . .
O11 O 0.2866(8) 0.4541(3) 0.2455(3) 0.0513(17) Uani 1 1 d . . . . .
O19 O 0.2558(6) 0.5984(3) 0.2364(2) 0.0319(12) Uani 1 1 d . . . . .
O5 O 0.7001(6) 0.4163(4) 0.2268(3) 0.0425(14) Uani 1 1 d . . . . .
H5A H 0.6734 0.4156 0.2644 0.064 Uiso 1 1 d R U . . .
H5B H 0.6597 0.3839 0.2054 0.064 Uiso 1 1 d R U . . .
O4 O 0.9073(10) 0.4778(5) 0.1415(5) 0.077(3) Uani 1 1 d . . . . .
C17 C 0.8069(18) 0.4902(7) 0.1095(6) 0.079(4) Uani 1 1 d . . . . .
H17 H 0.7283 0.4674 0.1205 0.095 Uiso 1 1 calc R U . . .
N1 N 0.8011(18) 0.5337(8) 0.0603(7) 0.107(5) Uani 1 1 d . . . . .
O6 O 0.9148(15) 0.5056(5) 0.2838(8) 0.150(7) Uani 1 1 d . . . . .
C18 C 0.985(2) 0.5324(9) 0.3234(9) 0.099(6) Uani 1 1 d . . . . .
H18 H 1.0764 0.5328 0.3160 0.119 Uiso 1 1 calc R U . . .
N2 N 0.9475(17) 0.5619(9) 0.3772(10) 0.127(7) Uani 1 1 d . . . . .
C1 C 1.0476(7) 0.3439(4) 0.3633(4) 0.0297(15) Uani 1 1 d . . . . .
C2 C 0.9159(7) 0.3255(5) 0.3889(3) 0.0311(16) Uani 1 1 d . . . . .
C5 C 0.6986(7) 0.3235(4) 0.3907(3) 0.0270(15) Uani 1 1 d . . . . .
C6 C 0.5614(7) 0.3432(5) 0.3676(4) 0.0303(16) Uani 1 1 d . . . . .
C12 C 0.5610(7) 0.3128(4) 0.0983(4) 0.0295(15) Uani 1 1 d . . . . .
O14 O 0.5519(5) 0.3288(4) 0.1562(3) 0.0444(16) Uani 1 1 d . . . . .
C13 C 0.6963(7) 0.3043(5) 0.0720(4) 0.0311(16) Uani 1 1 d . . . . .
C14 C 0.7363(8) 0.2819(6) 0.0158(4) 0.043(2) Uani 1 1 d . . . . .
H14 H 0.6816 0.2676 -0.0181 0.051 Uiso 1 1 calc R U . . .
C15 C 0.8768(8) 0.2839(5) 0.0178(4) 0.038(2) Uani 1 1 d . . . . .
H15 H 0.9328 0.2696 -0.0140 0.046 Uiso 1 1 calc R U . . .
C16 C 0.9141(6) 0.3104(4) 0.0743(3) 0.0236(13) Uani 1 1 d . . . . .
C20 C 0.0477(7) 0.3226(4) 0.1045(4) 0.0273(14) Uani 1 1 d . . . . .
O13 O 0.2879(7) 0.2050(3) 0.1788(3) 0.0420(14) Uani 1 1 d . . . . .
C22 C 0.2876(7) 0.2220(4) 0.2352(3) 0.0263(14) Uani 1 1 d . . . . .
C11 C 0.2362(8) 0.6676(4) 0.2156(4) 0.0285(15) Uani 1 1 d . . . . .
C7 C 0.2937(8) 0.4794(4) 0.1920(4) 0.0319(16) Uani 1 1 d . . . . .
C8 C 0.2746(8) 0.5575(4) 0.1837(3) 0.0291(15) Uani 1 1 d . . . . .
C10 C 0.2421(11) 0.6704(5) 0.1528(4) 0.045(2) Uani 1 1 d . . . . .
H10 H 0.2309 0.7111 0.1279 0.054 Uiso 1 1 calc R U . . .
C9 C 0.2684(11) 0.6006(5) 0.1314(4) 0.044(2) Uani 1 1 d . . . . .
H9 H 0.2795 0.5864 0.0898 0.053 Uiso 1 1 calc R U . . .
O7 O 0.5456(6) 0.3866(4) 0.3249(3) 0.0431(15) Uani 1 1 d . . . . .
O9 O 0.3272(9) 0.4762(4) 0.3897(4) 0.064(2) Uani 1 1 d . . . . .
C19 C 0.3927(15) 0.5261(6) 0.3686(8) 0.080(4) Uani 1 1 d . . . . .
H19 H 0.4069 0.5236 0.3255 0.096 Uiso 1 1 calc R U . . .
N3 N 0.4441(15) 0.5806(7) 0.3961(9) 0.113(6) Uani 1 1 d . . . . .
C4 C 0.7444(8) 0.2837(5) 0.4394(4) 0.0370(18) Uani 1 1 d . . . . .
H4 H 0.6928 0.2594 0.4682 0.044 Uiso 1 1 calc R U . . .
C3 C 0.8836(8) 0.2852(5) 0.4389(4) 0.0357(18) Uani 1 1 d . . . . .
H3 H 0.9425 0.2629 0.4674 0.043 Uiso 1 1 calc R U . . .
O2 O 0.8746(9) 0.2715(5) 0.2441(4) 0.065(2) Uani 1 1 d . . . . .
C21 C 0.7761(14) 0.2444(7) 0.2551(5) 0.062(3) Uani 1 1 d . . . . .
H21 H 0.6996 0.2700 0.2431 0.075 Uiso 1 1 calc R U . . .
N4 N 0.7543(12) 0.1811(6) 0.2826(5) 0.072(3) Uani 1 1 d . . . . .
C23 C 0.6213(18) 0.1585(10) 0.3016(9) 0.103(5) Uiso 1 1 d . . . . .
H23A H 0.6090 0.1718 0.3447 0.155 Uiso 1 1 calc R U . . .
H23B H 0.6131 0.1074 0.2973 0.155 Uiso 1 1 calc R U . . .
H23C H 0.5545 0.1816 0.2752 0.155 Uiso 1 1 calc R U . . .
C28 C 0.868(2) 0.1382(10) 0.3087(9) 0.112(6) Uiso 1 1 d . . . . .
H28A H 0.9498 0.1636 0.3026 0.169 Uiso 1 1 calc R U . . .
H28B H 0.8706 0.0927 0.2875 0.169 Uiso 1 1 calc R U . . .
H28C H 0.8565 0.1305 0.3529 0.169 Uiso 1 1 calc R U . . .
C26 C 0.519(3) 0.6407(14) 0.3664(12) 0.143(8) Uiso 1 1 d . . . . .
H26A H 0.5973 0.6222 0.3476 0.214 Uiso 1 1 calc R U . . .
H26B H 0.5437 0.6755 0.3980 0.214 Uiso 1 1 calc R U . . .
H26C H 0.4624 0.6631 0.3346 0.214 Uiso 1 1 calc R U . . .
C27 C 1.039(3) 0.5977(13) 0.4194(12) 0.147(9) Uiso 1 1 d . . . . .
H27A H 1.1115 0.5659 0.4308 0.220 Uiso 1 1 calc R U . . .
H27B H 0.9942 0.6119 0.4566 0.220 Uiso 1 1 calc R U . . .
H27C H 1.0742 0.6395 0.3992 0.220 Uiso 1 1 calc R U . . .
C29 C 0.916(3) 0.5726(18) 0.0395(16) 0.209(14) Uiso 1 1 d . . . . .
H29A H 0.9831 0.5739 0.0728 0.313 Uiso 1 1 calc R U . . .
H29B H 0.8901 0.6208 0.0285 0.313 Uiso 1 1 calc R U . . .
H29C H 0.9510 0.5492 0.0033 0.313 Uiso 1 1 calc R U . . .
C30 C 0.406(4) 0.6031(19) 0.4525(18) 0.198(14) Uiso 1 1 d . . . . .
C31 C 0.686(3) 0.5509(14) 0.0260(12) 0.137(8) Uiso 1 1 d . . . . .
C33 C 0.812(5) 0.551(2) 0.392(2) 0.259(19) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O5 2.214(6) . ?
Cd1 O3 2.262(5) . ?
Cd1 O1 2.274(6) . ?
Cd1 O4 2.377(8) . ?
Cd1 O2 2.377(8) . ?
Cd1 O6 2.379(12) . ?
Cd2 O12 2.284(5) . ?
Cd2 O11 2.304(6) . ?
Cd2 O9 2.317(7) . ?
Cd2 O10 2.325(6) . ?
Cd2 O8 2.402(6) . ?
Cd2 O7 2.425(6) . ?
Cd2 O1 2.499(5) 1_455 ?
Cd2 C6 2.737(7) . ?
Cd3 O17 2.214(6) . ?
Cd3 O16 2.316(6) . ?
Cd3 O12 2.381(5) . ?
Cd3 O14 2.385(5) . ?
Cd3 O13 2.386(6) . ?
Cd3 O15 2.397(6) . ?
Cd3 O3 2.575(5) 1_455 ?
Cd3 C12 2.719(7) . ?
Cd3 C22 2.732(7) . ?
O1 C1 1.241(10) . ?
O1 Cd2 2.499(5) 1_655 ?
O10 C1 1.261(9) 1_455 ?
O18 C2 1.368(9) . ?
O18 C5 1.372(8) . ?
O8 C6 1.267(9) . ?
O12 C22 1.273(9) . ?
O15 C12 1.229(9) . ?
O3 C20 1.255(9) 1_655 ?
O3 Cd3 2.575(5) 1_655 ?
O20 C13 1.362(9) . ?
O20 C16 1.371(8) . ?
O16 C20 1.251(9) . ?
O17 C7 1.249(10) . ?
O11 C7 1.234(10) . ?
O19 C8 1.372(9) . ?
O19 C11 1.373(9) . ?
O5 H5A 0.8502 . ?
O5 H5B 0.8501 . ?
O4 C17 1.217(18) . ?
C17 N1 1.322(17) . ?
C17 H17 0.9300 . ?
N1 C31 1.38(3) . ?
N1 C29 1.44(3) . ?
O6 C18 1.189(18) . ?
C18 N2 1.33(2) . ?
C18 H18 0.9300 . ?
N2 C33 1.41(5) . ?
N2 C27 1.43(3) . ?
C1 O10 1.261(9) 1_655 ?
C1 C2 1.482(10) . ?
C2 C3 1.346(11) . ?
C5 C4 1.339(11) . ?
C5 C6 1.490(10) . ?
C6 O7 1.220(10) . ?
C12 O14 1.271(9) . ?
C12 C13 1.491(10) . ?
C13 C14 1.337(11) . ?
C14 C15 1.406(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.340(10) . ?
C15 H15 0.9300 . ?
C16 C20 1.482(10) 1_655 ?
C20 O3 1.255(9) 1_455 ?
C20 C16 1.482(10) 1_455 ?
O13 C22 1.240(9) . ?
C22 C11 1.480(10) 2_545 ?
C11 C10 1.338(11) . ?
C11 C22 1.480(10) 2 ?
C7 C8 1.476(10) . ?
C8 C9 1.370(11) . ?
C10 C9 1.404(12) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?
O9 C19 1.230(16) . ?
C19 N3 1.272(15) . ?
C19 H19 0.9300 . ?
N3 C30 1.34(4) . ?
N3 C26 1.50(3) . ?
C4 C3 1.395(11) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
O2 C21 1.139(14) . ?
C21 N4 1.337(15) . ?
C21 H21 0.9300 . ?
N4 C23 1.46(2) . ?
N4 C28 1.48(2) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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
O5 Cd1 O3 135.9(2) . . ?
O5 Cd1 O1 127.4(2) . . ?
O3 Cd1 O1 92.7(2) . . ?
O5 Cd1 O4 82.3(3) . . ?
O3 Cd1 O4 78.6(3) . . ?
O1 Cd1 O4 136.3(3) . . ?
O5 Cd1 O2 89.2(3) . . ?
O3 Cd1 O2 79.2(2) . . ?
O1 Cd1 O2 80.3(3) . . ?
O4 Cd1 O2 137.6(3) . . ?
O5 Cd1 O6 79.7(4) . . ?
O3 Cd1 O6 134.2(5) . . ?
O1 Cd1 O6 75.8(3) . . ?
O4 Cd1 O6 80.2(4) . . ?
O2 Cd1 O6 138.9(5) . . ?
O12 Cd2 O11 86.0(2) . . ?
O12 Cd2 O9 168.0(3) . . ?
O11 Cd2 O9 84.4(3) . . ?
O12 Cd2 O10 101.2(2) . . ?
O11 Cd2 O10 132.6(2) . . ?
O9 Cd2 O10 90.6(3) . . ?
O12 Cd2 O8 93.1(2) . . ?
O11 Cd2 O8 142.4(2) . . ?
O9 Cd2 O8 90.1(3) . . ?
O10 Cd2 O8 84.42(19) . . ?
O12 Cd2 O7 90.7(2) . . ?
O11 Cd2 O7 88.4(2) . . ?
O9 Cd2 O7 81.8(3) . . ?
O10 Cd2 O7 137.5(2) . . ?
O8 Cd2 O7 54.03(19) . . ?
O12 Cd2 O1 87.2(2) . 1_455 ?
O11 Cd2 O1 80.5(2) . 1_455 ?
O9 Cd2 O1 98.3(3) . 1_455 ?
O10 Cd2 O1 53.65(19) . 1_455 ?
O8 Cd2 O1 137.05(19) . 1_455 ?
O7 Cd2 O1 168.81(19) . 1_455 ?
O12 Cd2 C6 91.7(2) . . ?
O11 Cd2 C6 114.8(3) . . ?
O9 Cd2 C6 85.8(3) . . ?
O10 Cd2 C6 111.7(2) . . ?
O8 Cd2 C6 27.6(2) . . ?
O7 Cd2 C6 26.5(2) . . ?
O1 Cd2 C6 164.5(2) 1_455 . ?
O17 Cd3 O16 97.8(2) . . ?
O17 Cd3 O12 110.5(2) . . ?
O16 Cd3 O12 124.3(2) . . ?
O17 Cd3 O14 88.9(3) . . ?
O16 Cd3 O14 140.21(19) . . ?
O12 Cd3 O14 88.6(2) . . ?
O17 Cd3 O13 164.0(2) . . ?
O16 Cd3 O13 87.9(2) . . ?
O12 Cd3 O13 54.66(18) . . ?
O14 Cd3 O13 96.2(2) . . ?
O17 Cd3 O15 99.7(2) . . ?
O16 Cd3 O15 85.50(19) . . ?
O12 Cd3 O15 131.9(2) . . ?
O14 Cd3 O15 54.72(19) . . ?
O13 Cd3 O15 95.6(2) . . ?
O17 Cd3 O3 83.2(2) . 1_455 ?
O16 Cd3 O3 53.10(17) . 1_455 ?
O12 Cd3 O3 83.10(19) . 1_455 ?
O14 Cd3 O3 165.82(19) . 1_455 ?
O13 Cd3 O3 88.5(2) . 1_455 ?
O15 Cd3 O3 138.30(18) . 1_455 ?
O17 Cd3 C12 94.3(2) . . ?
O16 Cd3 C12 112.3(2) . . ?
O12 Cd3 C12 112.1(2) . . ?
O14 Cd3 C12 27.9(2) . . ?
O13 Cd3 C12 97.3(2) . . ?
O15 Cd3 C12 26.9(2) . . ?
O3 Cd3 C12 164.4(2) 1_455 . ?
O17 Cd3 C22 137.8(2) . . ?
O16 Cd3 C22 106.1(2) . . ?
O12 Cd3 C22 27.75(19) . . ?
O14 Cd3 C22 94.0(2) . . ?
O13 Cd3 C22 27.0(2) . . ?
O15 Cd3 C22 116.1(2) . . ?
O3 Cd3 C22 84.1(2) 1_455 . ?
C12 Cd3 C22 107.5(2) . . ?
C1 O1 Cd1 135.4(5) . . ?
C1 O1 Cd2 88.6(4) . 1_655 ?
Cd1 O1 Cd2 133.6(2) . 1_655 ?
C1 O10 Cd2 96.3(5) 1_455 . ?
C2 O18 C5 105.3(5) . . ?
C6 O8 Cd2 91.1(5) . . ?
C22 O12 Cd2 150.7(5) . . ?
C22 O12 Cd3 91.7(4) . . ?
Cd2 O12 Cd3 116.2(2) . . ?
C12 O15 Cd3 91.3(5) . . ?
C20 O3 Cd1 132.5(5) 1_655 . ?
C20 O3 Cd3 86.0(4) 1_655 1_655 ?
Cd1 O3 Cd3 140.5(2) . 1_655 ?
C13 O20 C16 106.0(5) . . ?
C20 O16 Cd3 98.2(5) . . ?
C7 O17 Cd3 117.9(5) . . ?
C7 O11 Cd2 160.3(6) . . ?
C8 O19 C11 106.3(6) . . ?
Cd1 O5 H5A 109.5 . . ?
Cd1 O5 H5B 109.2 . . ?
H5A O5 H5B 109.5 . . ?
C17 O4 Cd1 124.4(9) . . ?
O4 C17 N1 124.9(17) . . ?
O4 C17 H17 117.6 . . ?
N1 C17 H17 117.6 . . ?
C17 N1 C31 125(2) . . ?
C17 N1 C29 122(2) . . ?
C31 N1 C29 112(2) . . ?
C18 O6 Cd1 134.6(12) . . ?
O6 C18 N2 127(2) . . ?
O6 C18 H18 116.6 . . ?
N2 C18 H18 116.6 . . ?
C18 N2 C33 116(2) . . ?
C18 N2 C27 122(2) . . ?
C33 N2 C27 122(3) . . ?
O1 C1 O10 121.4(7) . 1_655 ?
O1 C1 C2 121.4(7) . . ?
O10 C1 C2 117.1(7) 1_655 . ?
C3 C2 O18 110.5(6) . . ?
C3 C2 C1 131.1(7) . . ?
O18 C2 C1 118.4(6) . . ?
C4 C5 O18 110.1(6) . . ?
C4 C5 C6 132.8(7) . . ?
O18 C5 C6 117.0(6) . . ?
O7 C6 O8 123.6(7) . . ?
O7 C6 C5 120.3(7) . . ?
O8 C6 C5 116.1(7) . . ?
O7 C6 Cd2 62.3(4) . . ?
O8 C6 Cd2 61.3(4) . . ?
C5 C6 Cd2 177.3(6) . . ?
O15 C12 O14 123.0(7) . . ?
O15 C12 C13 118.1(7) . . ?
O14 C12 C13 118.8(7) . . ?
O15 C12 Cd3 61.8(4) . . ?
O14 C12 Cd3 61.3(4) . . ?
C13 C12 Cd3 179.4(6) . . ?
C12 O14 Cd3 90.8(4) . . ?
C14 C13 O20 110.2(6) . . ?
C14 C13 C12 132.1(7) . . ?
O20 C13 C12 117.7(6) . . ?
C13 C14 C15 107.1(7) . . ?
C13 C14 H14 126.5 . . ?
C15 C14 H14 126.5 . . ?
C16 C15 C14 106.6(6) . . ?
C16 C15 H15 126.7 . . ?
C14 C15 H15 126.7 . . ?
C15 C16 O20 110.0(6) . . ?
C15 C16 C20 131.7(6) . 1_655 ?
O20 C16 C20 118.1(6) . 1_655 ?
O16 C20 O3 122.6(7) . 1_455 ?
O16 C20 C16 115.5(7) . 1_455 ?
O3 C20 C16 121.8(6) 1_455 1_455 ?
C22 O13 Cd3 92.3(5) . . ?
O13 C22 O12 121.2(7) . . ?
O13 C22 C11 120.8(7) . 2_545 ?
O12 C22 C11 118.0(6) . 2_545 ?
O13 C22 Cd3 60.8(4) . . ?
O12 C22 Cd3 60.6(4) . . ?
C11 C22 Cd3 175.8(5) 2_545 . ?
C10 C11 O19 110.2(7) . . ?
C10 C11 C22 133.6(7) . 2 ?
O19 C11 C22 116.2(6) . 2 ?
O11 C7 O17 126.9(8) . . ?
O11 C7 C8 118.4(7) . . ?
O17 C7 C8 114.7(7) . . ?
C9 C8 O19 109.4(7) . . ?
C9 C8 C7 132.6(7) . . ?
O19 C8 C7 118.0(6) . . ?
C11 C10 C9 107.6(8) . . ?
C11 C10 H10 126.2 . . ?
C9 C10 H10 126.2 . . ?
C8 C9 C10 106.4(7) . . ?
C8 C9 H9 126.8 . . ?
C10 C9 H9 126.8 . . ?
C6 O7 Cd2 91.2(5) . . ?
C19 O9 Cd2 117.2(9) . . ?
O9 C19 N3 130.3(18) . . ?
O9 C19 H19 114.9 . . ?
N3 C19 H19 114.9 . . ?
C19 N3 C30 123(2) . . ?
C19 N3 C26 127(2) . . ?
C30 N3 C26 108(2) . . ?
C5 C4 C3 107.5(7) . . ?
C5 C4 H4 126.3 . . ?
C3 C4 H4 126.3 . . ?
C2 C3 C4 106.5(7) . . ?
C2 C3 H3 126.8 . . ?
C4 C3 H3 126.8 . . ?
C21 O2 Cd1 128.6(10) . . ?
O2 C21 N4 129.4(14) . . ?
O2 C21 H21 115.3 . . ?
N4 C21 H21 115.3 . . ?
C21 N4 C23 122.4(13) . . ?
C21 N4 C28 120.3(13) . . ?
C23 N4 C28 115.9(13) . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_refine_diff_density_max         3.078
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.195

_shelxl_version_number           2014-3

_database_code_depnum_ccdc_archive 'CCDC 1007066'
#######################################################################
#
#                 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_compound2

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            cadmiumfurandicarboxylate
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H14 Cd1.50 N O11'
_chemical_formula_weight         540.86

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4327(2)
_cell_length_b                   10.1954(2)
_cell_length_c                   11.2452(2)
_cell_angle_alpha                63.9830(10)
_cell_angle_beta                 73.2120(10)
_cell_angle_gamma                83.2200(10)
_cell_volume                     930.40(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_F_000             530
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.788
_shelx_estimated_absorpt_T_min   0.716
_shelx_estimated_absorpt_T_max   0.775
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16146
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.152
_diffrn_reflns_theta_max         28.379
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             4517
_reflns_number_gt                4471
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0090P)²+20.4366P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4517
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1396
_refine_ls_wR_factor_gt          0.1395
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.0000 0.5000 0.021 Uani 1 2 d S . P . .
Cd2 Cd 0.0142 0.3412 0.1868 0.018 Uani 1 1 d . . . . .
O1 O 0.0163 -0.0048 0.2913 0.030 Uani 1 1 d . . . . .
O4 O 0.1291 0.1884 0.1033 0.035 Uani 1 1 d . . . . .
O6 O -0.0029 0.5577 0.2043 0.032 Uani 1 1 d . . . . .
O5 O -0.2153 0.2608 0.3053 0.038 Uani 1 1 d . . . . .
O2 O -0.2193 0.1085 0.5224 0.041 Uani 1 1 d . . . . .
O10 O 0.4884 0.2427 0.3644 0.013 Uani 1 1 d . . . . .
O9 O 0.0761 -0.1681 0.1463 0.027 Uani 1 1 d . . . . .
O3 O 0.1069 0.2317 0.3839 0.033 Uani 1 1 d . . . . .
C1 C 0.0895 0.0567 0.1702 0.023 Uani 1 1 d . . . . .
C12 C -0.0778 0.3698 -0.0851 0.030 Uani 1 1 d . . . . .
O7 O -0.1223 0.4182 0.0040 0.039 Uani 1 1 d . . . . .
C5 C -0.1245 0.2219 -0.0484 0.030 Uani 1 1 d . . . . .
C8 C 0.2425 0.2754 0.3317 0.029 Uani 1 1 d . . . . .
C9 C 0.3403 0.2192 0.4247 0.032 Uani 1 1 d . . . . .
O8 O 0.2907 0.3624 0.2110 0.039 Uani 1 1 d . . . . .
C6 C -0.2783 0.1827 0.4290 0.028 Uani 1 1 d . . . . .
C7 C -0.4431 0.1807 0.4665 0.031 Uani 1 1 d . . . . .
C11 C 0.3141 0.1440 0.5630 0.041 Uani 1 1 d . . . . .
H11 H 0.2225 0.1153 0.6267 0.049 Uiso 1 1 calc R U . . .
C15 C -0.5451 0.1181 0.5906 0.090 Uani 1 1 d . . . . .
H15 H -0.5260 0.0685 0.6761 0.107 Uiso 1 1 calc R U . . .
C2 C 0.1336 -0.0304 0.0882 0.028 Uani 1 1 d . . . . .
C4 C 0.2109 -0.1214 -0.0679 0.039 Uani 1 1 d . . . . .
H4 H 0.2592 -0.1322 -0.1478 0.046 Uiso 1 1 calc R U . . .
C3 C 0.2132 0.0038 -0.0440 0.036 Uani 1 1 d . . . . .
H3 H 0.2601 0.0924 -0.1067 0.043 Uiso 1 1 calc R U . . .
N1 N 0.4701 0.3554 0.7916 0.526 Uani 1 1 d . . . . .
H1A H 0.5574 0.3782 0.7293 0.632 Uiso 1 1 calc R U . . .
H1B H 0.4586 0.2590 0.8376 0.632 Uiso 1 1 calc R U . . .
C13 C 0.3537 0.4231 0.7385 0.308 Uani 1 1 d . . . . .
H13A H 0.3867 0.4661 0.6401 0.462 Uiso 1 1 calc R U . . .
H13B H 0.3162 0.4980 0.7691 0.462 Uiso 1 1 calc R U . . .
H13C H 0.2768 0.3528 0.7691 0.462 Uiso 1 1 calc R U . . .
O50 O 0.9274 0.4385 0.5113 0.384 Uani 1 1 d G . . . .
H50A H 0.8691 0.3673 0.5681 0.576 Uiso 1 1 d G U . . .
H50B H 0.9629 0.4708 0.5548 0.576 Uiso 1 1 d G U . . .
C14 C 0.4350 0.4517 0.9066 0.107 Uani 1 1 d . . . . .
H14A H 0.4496 0.5548 0.8515 0.161 Uiso 1 1 calc R U . . .
H14B H 0.5023 0.4166 0.9634 0.161 Uiso 1 1 calc R U . . .
H14C H 0.3350 0.4328 0.9634 0.161 Uiso 1 1 calc R U . . .


_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 2.2289 2_556 ?
Cd1 O2 2.2289 . ?
Cd1 O3 2.3234 . ?
Cd1 O3 2.3234 2_556 ?
Cd1 O1 2.3294 2_556 ?
Cd1 O1 2.3294 . ?
Cd2 O4 2.1858 . ?
Cd2 O5 2.2203 . ?
Cd2 O6 2.2841 . ?
Cd2 O3 2.3749 . ?
Cd2 O7 2.5239 2_565 ?
Cd2 O7 2.5246 . ?
Cd2 C12 2.7233 2_565 ?
O1 C1 1.2381 . ?
O4 C1 1.2565 . ?
O6 C12 1.2633 2_565 ?
O5 C6 1.2587 . ?
O2 C6 1.2363 . ?
O10 C7 1.3531 1_655 ?
O10 C9 1.3635 . ?
O9 C2 1.3645 . ?
O9 C5 1.3789 2 ?
O3 C8 1.2846 . ?
C1 C2 1.4910 . ?
C12 O7 1.2513 . ?
C12 O6 1.2632 2_565 ?
C12 C5 1.4638 . ?
C12 Cd2 2.7233 2_565 ?
O7 Cd2 2.5239 2_565 ?
C5 C4 1.3532 2 ?
C5 O9 1.3790 2 ?
C8 O8 1.2323 . ?
C8 C9 1.4763 . ?
C9 C11 1.3582 . ?
C6 C7 1.4881 . ?
C7 O10 1.3531 1_455 ?
C7 C15 1.3674 . ?
C11 C15 1.4186 1_655 ?
C15 C11 1.4186 1_455 ?
C2 C3 1.3625 . ?
C4 C5 1.3532 2 ?
C4 C3 1.4185 . ?
N1 C13 1.3699 . ?
N1 C14 1.8794 . ?

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 O2 180.0 2_556 . ?
O2 Cd1 O3 92.6 2_556 . ?
O2 Cd1 O3 87.4 . . ?
O2 Cd1 O3 87.4 2_556 2_556 ?
O2 Cd1 O3 92.6 . 2_556 ?
O3 Cd1 O3 180.0 . 2_556 ?
O2 Cd1 O1 97.3 2_556 2_556 ?
O2 Cd1 O1 82.7 . 2_556 ?
O3 Cd1 O1 90.0 . 2_556 ?
O3 Cd1 O1 90.0 2_556 2_556 ?
O2 Cd1 O1 82.7 2_556 . ?
O2 Cd1 O1 97.3 . . ?
O3 Cd1 O1 90.0 . . ?
O3 Cd1 O1 90.0 2_556 . ?
O1 Cd1 O1 180.0 2_556 . ?
O4 Cd2 O5 109.2 . . ?
O4 Cd2 O6 152.4 . . ?
O5 Cd2 O6 98.1 . . ?
O4 Cd2 O3 93.3 . . ?
O5 Cd2 O3 93.5 . . ?
O6 Cd2 O3 89.2 . . ?
O4 Cd2 O7 101.2 . 2_565 ?
O5 Cd2 O7 133.6 . 2_565 ?
O6 Cd2 O7 54.6 . 2_565 ?
O3 Cd2 O7 119.3 . 2_565 ?
O4 Cd2 O7 85.5 . . ?
O5 Cd2 O7 76.4 . . ?
O6 Cd2 O7 97.1 . . ?
O3 Cd2 O7 168.7 . . ?
O7 Cd2 O7 71.8 2_565 . ?
O4 Cd2 C12 126.6 . 2_565 ?
O5 Cd2 C12 119.4 . 2_565 ?
O6 Cd2 C12 27.5 . 2_565 ?
O3 Cd2 C12 103.9 . 2_565 ?
O7 Cd2 C12 27.3 2_565 2_565 ?
O7 Cd2 C12 85.7 . 2_565 ?
C1 O1 Cd1 137.7 . . ?
C1 O4 Cd2 117.1 . . ?
C12 O6 Cd2 96.0 2_565 . ?
C6 O5 Cd2 135.4 . . ?
C6 O2 Cd1 126.2 . . ?
C7 O10 C9 106.8 1_655 . ?
C2 O9 C5 106.7 . 2 ?
C8 O3 Cd1 132.1 . . ?
C8 O3 Cd2 101.1 . . ?
Cd1 O3 Cd2 103.5 . . ?
O1 C1 O4 127.9 . . ?
O1 C1 C2 118.3 . . ?
O4 C1 C2 113.8 . . ?
O7 C12 O6 123.5 . 2_565 ?
O7 C12 C5 117.5 . . ?
O6 C12 C5 119.0 2_565 . ?
O7 C12 Cd2 67.5 . 2_565 ?
O6 C12 Cd2 56.5 2_565 2_565 ?
C5 C12 Cd2 170.5 . 2_565 ?
C12 O7 Cd2 85.3 . 2_565 ?
C12 O7 Cd2 117.7 . . ?
Cd2 O7 Cd2 108.2 2_565 . ?
C4 C5 O9 110.1 2 2 ?
C4 C5 C12 132.1 2 . ?
O9 C5 C12 117.8 2 . ?
O8 C8 O3 122.9 . . ?
O8 C8 C9 120.3 . . ?
O3 C8 C9 116.8 . . ?
C11 C9 O10 110.5 . . ?
C11 C9 C8 133.0 . . ?
O10 C9 C8 116.4 . . ?
O2 C6 O5 127.5 . . ?
O2 C6 C7 116.6 . . ?
O5 C6 C7 115.9 . . ?
O10 C7 C15 110.2 1_455 . ?
O10 C7 C6 118.4 1_455 . ?
C15 C7 C6 131.3 . . ?
C9 C11 C15 106.1 . 1_655 ?
C7 C15 C11 106.3 . 1_455 ?
C3 C2 O9 109.7 . . ?
C3 C2 C1 132.4 . . ?
O9 C2 C1 117.6 . . ?
C5 C4 C3 106.4 2 . ?
C2 C3 C4 107.0 . . ?
C13 N1 C14 92.3 . . ?

_refine_diff_density_max         3.062
_refine_diff_density_min         -4.055
_refine_diff_density_rms         0.206

_shelxl_version_number           2014-3

_database_code_depnum_ccdc_archive 'CCDC 1007067'
