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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H27 Cd2 N4 O9'
_chemical_formula_weight         812.36

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   16.3552(6)
_cell_length_b                   16.0035(6)
_cell_length_c                   12.1024(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.3990(10)
_cell_angle_gamma                90.00
_cell_volume                     2949.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      27.28

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1612
_exptl_absorpt_coefficient_mu    1.504
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6610
_exptl_absorpt_correction_T_max  0.7529
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19039
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         27.28
_reflns_number_total             3316
_reflns_number_gt                2817
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker,2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Mercury 1.4.1'
_computing_publication_material  'PLATON (Spek, 2003)'

_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 > 2σ(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)+(0.0189P)²+13.5659P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3316
_refine_ls_number_parameters     207
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0682
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.028
_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 0.488087(14) 0.180599(13) 0.591787(18) 0.01330(7) Uani 1 1 d . . .
C12 C 0.3327(3) 0.3164(2) 0.2521(4) 0.0446(11) Uani 1 1 d . . .
H12 H 0.3016 0.3664 0.2341 0.054 Uiso 1 1 calc R . .
O1 O 0.42895(14) -0.07910(14) 0.49112(19) 0.0207(5) Uani 1 1 d . . .
O3 O 0.11605(14) 0.24859(14) 0.3565(2) 0.0215(5) Uani 1 1 d . . .
O2 O 0.40259(16) -0.08825(16) 0.3007(2) 0.0298(6) Uani 1 1 d . . .
O4 O 0.07618(16) 0.21291(16) 0.1649(2) 0.0280(6) Uani 1 1 d . . .
N1 N 0.42641(17) 0.22520(17) 0.4000(2) 0.0197(6) Uani 1 1 d . . .
N2 N 0.38504(17) 0.07038(17) 0.5633(2) 0.0204(6) Uani 1 1 d . . .
H2A H 0.4141 0.0214 0.5760 0.024 Uiso 1 1 calc R . .
H2B H 0.3600 0.0752 0.6180 0.024 Uiso 1 1 calc R . .
C14 C 0.2802(4) 0.2819(3) 0.0320(4) 0.0592(15) Uani 1 1 d . . .
H14A H 0.2479 0.3335 0.0267 0.071 Uiso 1 1 calc R . .
H14B H 0.3221 0.2912 -0.0066 0.071 Uiso 1 1 calc R . .
C3 C 0.3172(2) 0.0682(2) 0.4483(3) 0.0179(6) Uani 1 1 d . . .
C5 C 0.1904(2) 0.1365(2) 0.3047(3) 0.0180(6) Uani 1 1 d . . .
C10 C 0.3768(2) 0.1895(2) 0.1948(3) 0.0259(8) Uani 1 1 d . . .
H10 H 0.3765 0.1509 0.1372 0.031 Uiso 1 1 calc R . .
C6 C 0.1938(2) 0.0815(2) 0.2168(3) 0.0197(7) Uani 1 1 d . . .
H6 H 0.1534 0.0862 0.1396 0.024 Uiso 1 1 calc R . .
C8 C 0.1216(2) 0.2049(2) 0.2736(3) 0.0188(7) Uani 1 1 d . . .
C7 C 0.2575(2) 0.0202(2) 0.2453(3) 0.0192(7) Uani 1 1 d . . .
H7 H 0.2593 -0.0162 0.1864 0.023 Uiso 1 1 calc R . .
C2 C 0.3196(2) 0.01127(19) 0.3609(3) 0.0160(6) Uani 1 1 d . . .
C4 C 0.2519(2) 0.1292(2) 0.4200(3) 0.0188(7) Uani 1 1 d . . .
H4 H 0.2493 0.1655 0.4786 0.023 Uiso 1 1 calc R . .
C11 C 0.3306(3) 0.2626(2) 0.1620(3) 0.0349(9) Uani 1 1 d . . .
C13 C 0.3810(3) 0.2963(2) 0.3694(3) 0.0342(9) Uani 1 1 d . . .
H13 H 0.3819 0.3337 0.4287 0.041 Uiso 1 1 calc R . .
C9 C 0.4235(2) 0.1732(2) 0.3127(3) 0.0208(7) Uani 1 1 d . . .
H9 H 0.4547 0.1234 0.3325 0.025 Uiso 1 1 calc R . .
C1 C 0.3876(2) -0.05613(19) 0.3862(3) 0.0182(6) Uani 1 1 d . . .
O5 O 0.0000 -0.0114(8) 0.2500 0.209(6) Uani 1 2 d SD . .
C15 C 0.0439(9) 0.0393(8) 0.4340(12) 0.093(3) Uani 0.50 1 d PD . .
H15A H 0.0851 0.0356 0.5142 0.139 Uiso 0.50 1 calc PR . .
H15B H -0.0145 0.0313 0.4330 0.139 Uiso 0.50 1 calc PR . .
H15C H 0.0483 0.0935 0.4024 0.139 Uiso 0.50 1 calc PR . .
C16 C 0.0643(7) -0.0275(7) 0.3591(8) 0.093(3) Uani 0.50 1 d PD . .
H16A H 0.1227 -0.0207 0.3571 0.111 Uiso 0.50 1 calc PR . .
H16B H 0.0587 -0.0832 0.3871 0.111 Uiso 0.50 1 calc PR . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O4 2.198(2) 8_556 ?
Cd1 N1 2.282(3) . ?
Cd1 O3 2.314(2) 7_556 ?
Cd1 O2 2.319(2) 5_656 ?
Cd1 N2 2.376(3) . ?
Cd1 O1 2.546(2) 5_656 ?
C12 C11 1.380(6) . ?
C12 C13 1.387(5) . ?
O1 C1 1.256(4) . ?
O1 Cd1 2.546(2) 5_656 ?
O3 C8 1.253(4) . ?
O3 Cd1 2.314(2) 7_556 ?
O2 C1 1.257(4) . ?
O2 Cd1 2.319(2) 5_656 ?
O4 C8 1.260(4) . ?
O4 Cd1 2.198(2) 8_455 ?
N1 C9 1.332(4) . ?
N1 C13 1.335(4) . ?
N2 C3 1.429(4) . ?
C14 C14 1.435(9) 7 ?
C14 C11 1.519(5) . ?
C3 C4 1.396(4) . ?
C3 C2 1.407(4) . ?
C5 C4 1.396(4) . ?
C5 C6 1.397(4) . ?
C5 C8 1.515(4) . ?
C10 C11 1.370(5) . ?
C10 C9 1.376(4) . ?
C6 C7 1.380(4) . ?
C7 C2 1.405(4) . ?
C2 C1 1.499(4) . ?
O5 C16 1.379(9) 2 ?
O5 C16 1.379(9) . ?
C15 C16 1.516(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 N1 98.53(9) 8_556 . ?
O4 Cd1 O3 87.17(9) 8_556 7_556 ?
N1 Cd1 O3 91.50(9) . 7_556 ?
O4 Cd1 O2 90.60(10) 8_556 5_656 ?
N1 Cd1 O2 137.26(9) . 5_656 ?
O3 Cd1 O2 130.80(8) 7_556 5_656 ?
O4 Cd1 N2 163.71(9) 8_556 . ?
N1 Cd1 N2 93.31(9) . . ?
O3 Cd1 N2 81.35(9) 7_556 . ?
O2 Cd1 N2 88.23(9) 5_656 . ?
O4 Cd1 O1 106.73(9) 8_556 5_656 ?
N1 Cd1 O1 84.26(8) . 5_656 ?
O3 Cd1 O1 165.91(8) 7_556 5_656 ?
O2 Cd1 O1 53.25(7) 5_656 5_656 ?
N2 Cd1 O1 85.47(9) . 5_656 ?
C11 C12 C13 120.3(4) . . ?
C1 O1 Cd1 87.50(18) . 5_656 ?
C8 O3 Cd1 140.0(2) . 7_556 ?
C1 O2 Cd1 98.11(19) . 5_656 ?
C8 O4 Cd1 123.3(2) . 8_455 ?
C9 N1 C13 117.2(3) . . ?
C9 N1 Cd1 119.1(2) . . ?
C13 N1 Cd1 122.9(2) . . ?
C3 N2 Cd1 114.6(2) . . ?
C14 C14 C11 114.9(5) 7 . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 N2 118.4(3) . . ?
C2 C3 N2 121.6(3) . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 C8 120.5(3) . . ?
C6 C5 C8 119.9(3) . . ?
C11 C10 C9 120.0(3) . . ?
C7 C6 C5 119.6(3) . . ?
O3 C8 O4 126.3(3) . . ?
O3 C8 C5 118.0(3) . . ?
O4 C8 C5 115.8(3) . . ?
C6 C7 C2 121.8(3) . . ?
C7 C2 C3 118.4(3) . . ?
C7 C2 C1 119.3(3) . . ?
C3 C2 C1 122.3(3) . . ?
C3 C4 C5 120.8(3) . . ?
C10 C11 C12 116.9(3) . . ?
C10 C11 C14 120.5(4) . . ?
C12 C11 C14 122.6(4) . . ?
N1 C13 C12 122.2(3) . . ?
N1 C9 C10 123.4(3) . . ?
O1 C1 O2 121.1(3) . . ?
O1 C1 C2 120.2(3) . . ?
O2 C1 C2 118.7(3) . . ?
C16 O5 C16 158.5(15) 2 . ?
O5 C16 C15 100.6(9) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.28
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.101
_database_code_depnum_ccdc_archive 'CCDC 983320'
#######################################################################
#
#                 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-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H10 Cd N5 O9.50'
_chemical_formula_weight         560.71

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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Cmma

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

_cell_length_a                   6.7119(7)
_cell_length_b                   24.876(3)
_cell_length_c                   14.0647(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2348.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      25.000

_exptl_crystal_description       rectangular
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1108
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9077
_exptl_absorpt_correction_T_max  0.9251
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8378
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1121
_reflns_number_gt                948
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker,2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Mercury 1.4.1'
_computing_publication_material  'PLATON (Spek, 2003)'

_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 > 2σ(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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1121
_refine_ls_number_parameters     106
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0953
_refine_ls_wR_factor_ref         0.2410
_refine_ls_wR_factor_gt          0.2257
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0000 0.1646(5) 0.0187(9) 0.041(3) Uani 1 2 d S . .
H1 H 0.0000 0.1963 -0.0191 0.049 Uiso 1 2 calc SR . .
C2 C 0.0000 0.1159(6) -0.0263(9) 0.046(3) Uani 1 2 d S . .
H2 H 0.0000 0.1142 -0.0938 0.056 Uiso 1 2 calc SR . .
C3 C 0.0000 0.0703(5) 0.0255(10) 0.044(3) Uani 1 2 d S . .
C4 C 0.0000 0.0732(6) 0.1244(11) 0.064(4) Uani 1 2 d S . .
H4 H 0.0000 0.0416 0.1622 0.076 Uiso 1 2 calc SR . .
C5 C 0.0000 0.1247(6) 0.1667(9) 0.049(3) Uani 1 2 d S . .
H5 H 0.0000 0.1277 0.2340 0.059 Uiso 1 2 calc SR . .
C6 C 0.0000 0.2500 0.3836(12) 0.036(4) Uani 1 4 d S . .
C7 C 0.0000 0.2500 0.4904(11) 0.037(4) Uani 1 4 d S . .
C8 C 0.0000 0.2035(5) 0.5401(8) 0.047(3) Uani 1 2 d S . .
H8 H 0.0000 0.1704 0.5064 0.056 Uiso 1 2 calc SR . .
C9 C 0.0000 0.2025(5) 0.6391(9) 0.048(3) Uani 1 2 d S . .
C10 C 0.0000 0.2500 0.6904(9) 0.032(4) Uani 1 4 d S . .
C11 C 0.0000 0.2500 0.7988(9) 0.032(4) Uani 1 4 d S . .
Cd1 Cd 0.0000 0.2500 0.19228(7) 0.0307(6) Uani 1 4 d S . .
N1 N 0.0000 0.1698(4) 0.1131(7) 0.036(2) Uani 1 2 d S . .
N2 N 0.0000 0.0194(5) -0.0255(8) 0.058(3) Uani 1 2 d S . .
N3 N 0.0000 0.1511(13) 0.678(2) 0.073(8) Uani 0.50 2 d SPU . .
O1 O 0.0000 0.2943(4) 0.3411(6) 0.050(2) Uani 1 2 d S . .
O2 O 0.1606(13) 0.2500 0.8396(6) 0.045(2) Uani 1 2 d S . .
O3 O 0.0000 0.1449(8) 0.7607(13) 0.071(6) Uani 0.50 2 d SP . .
O4 O 0.113(11) 0.116(2) 0.636(4) 0.071(6) Uani 0.13 1 d P . .
O5 O 0.221(7) -0.055(3) 0.652(7) 0.74(5) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N1 1.334(16) . ?
C1 C2 1.368(19) . ?
C1 H1 0.9500 . ?
C2 C3 1.35(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.39(2) . ?
C3 N2 1.454(18) . ?
C4 C5 1.41(2) . ?
C4 H4 0.9500 . ?
C5 N1 1.352(17) . ?
C5 H5 0.9500 . ?
C6 O1 1.253(13) 2 ?
C6 O1 1.253(13) . ?
C6 C7 1.50(2) . ?
C6 Cd1 2.691(17) . ?
C7 C8 1.352(16) 2 ?
C7 C8 1.352(16) . ?
C8 C9 1.392(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(15) . ?
C9 N3 1.39(4) . ?
C10 C9 1.384(15) 2 ?
C10 C11 1.525(17) . ?
C11 O2 1.221(10) . ?
C11 O2 1.221(10) 2 ?
Cd1 N1 2.284(10) 2 ?
Cd1 N1 2.284(10) . ?
Cd1 O2 2.322(9) 14_456 ?
Cd1 O2 2.322(9) 13_556 ?
Cd1 O1 2.365(9) . ?
Cd1 O1 2.365(9) 2 ?
N2 N2 1.20(2) 9 ?
N3 O3 1.17(3) . ?
N3 O4 1.31(7) . ?
N3 O4 1.31(7) 11 ?
O2 Cd1 2.322(9) 13_556 ?
O4 O4 1.51(15) 11 ?

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
N1 C1 C2 123.1(13) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 119.8(13) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 119.7(13) . . ?
C2 C3 N2 117.8(11) . . ?
C4 C3 N2 122.5(13) . . ?
C3 C4 C5 117.9(13) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 121.2(12) . . ?
N1 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
O1 C6 O1 123.0(16) 2 . ?
O1 C6 C7 118.5(8) 2 . ?
O1 C6 C7 118.5(8) . . ?
O1 C6 Cd1 61.5(8) 2 . ?
O1 C6 Cd1 61.5(8) . . ?
C7 C6 Cd1 180.000(2) . . ?
C8 C7 C8 117.8(15) 2 . ?
C8 C7 C6 121.1(8) 2 . ?
C8 C7 C6 121.1(8) . . ?
C7 C8 C9 122.1(13) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C10 C9 C8 120.4(12) . . ?
C10 C9 N3 125.3(16) . . ?
C8 C9 N3 114.3(17) . . ?
C9 C10 C9 117.2(14) . 2 ?
C9 C10 C11 121.4(7) . . ?
C9 C10 C11 121.4(7) 2 . ?
O2 C11 O2 124.0(13) . 2 ?
O2 C11 C10 118.0(7) . . ?
O2 C11 C10 118.0(7) 2 . ?
N1 Cd1 N1 121.6(5) 2 . ?
N1 Cd1 O2 84.60(11) 2 14_456 ?
N1 Cd1 O2 84.60(11) . 14_456 ?
N1 Cd1 O2 84.60(11) 2 13_556 ?
N1 Cd1 O2 84.60(11) . 13_556 ?
O2 Cd1 O2 157.7(4) 14_456 13_556 ?
N1 Cd1 O1 91.4(3) 2 . ?
N1 Cd1 O1 146.9(3) . . ?
O2 Cd1 O1 99.84(18) 14_456 . ?
O2 Cd1 O1 99.84(18) 13_556 . ?
N1 Cd1 O1 146.9(3) 2 2 ?
N1 Cd1 O1 91.4(3) . 2 ?
O2 Cd1 O1 99.84(18) 14_456 2 ?
O2 Cd1 O1 99.84(18) 13_556 2 ?
O1 Cd1 O1 55.5(5) . 2 ?
N1 Cd1 C6 119.2(2) 2 . ?
N1 Cd1 C6 119.2(2) . . ?
O2 Cd1 C6 101.1(2) 14_456 . ?
O2 Cd1 C6 101.1(2) 13_556 . ?
O1 Cd1 C6 27.8(2) . . ?
O1 Cd1 C6 27.8(2) 2 . ?
C1 N1 C5 118.3(12) . . ?
C1 N1 Cd1 124.7(9) . . ?
C5 N1 Cd1 116.9(8) . . ?
N2 N2 C3 113.9(15) 9 . ?
O3 N3 O4 111(3) . . ?
O3 N3 O4 111(3) . 11 ?
O4 N3 O4 71(7) . 11 ?
O3 N3 C9 121(3) . . ?
O4 N3 C9 116(3) . . ?
O4 N3 C9 116(3) 11 . ?
C6 O1 Cd1 90.7(9) . . ?
C11 O2 Cd1 140.8(8) . 13_556 ?
N3 O4 O4 55(3) . 11 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.000(1) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 N2 180.0 . . . . ?
C2 C3 C4 C5 0.000(1) . . . . ?
N2 C3 C4 C5 180.000(1) . . . . ?
C3 C4 C5 N1 0.000(1) . . . . ?
O1 C6 C7 C8 180.000(3) 2 . . 2 ?
O1 C6 C7 C8 0.000(4) . . . 2 ?
Cd1 C6 C7 C8 0(100) . . . 2 ?
O1 C6 C7 C8 0.000(4) 2 . . . ?
O1 C6 C7 C8 180.000(3) . . . . ?
Cd1 C6 C7 C8 180(100) . . . . ?
C8 C7 C8 C9 0.000(4) 2 . . . ?
C6 C7 C8 C9 180.000(3) . . . . ?
C7 C8 C9 C10 0.000(4) . . . . ?
C7 C8 C9 N3 180.000(5) . . . . ?
C8 C9 C10 C9 0.000(3) . . . 2 ?
N3 C9 C10 C9 180.000(3) . . . 2 ?
C8 C9 C10 C11 180.000(3) . . . . ?
N3 C9 C10 C11 0.000(4) . . . . ?
C9 C10 C11 O2 90.000(4) . . . . ?
C9 C10 C11 O2 -90.000(4) 2 . . . ?
C9 C10 C11 O2 -90.000(4) . . . 2 ?
C9 C10 C11 O2 90.000(4) 2 . . 2 ?
O1 C6 Cd1 N1 180.000(2) 2 . . 2 ?
O1 C6 Cd1 N1 0.000(3) . . . 2 ?
C7 C6 Cd1 N1 0(100) . . . 2 ?
O1 C6 Cd1 N1 0.000(2) 2 . . . ?
O1 C6 Cd1 N1 180.000(3) . . . . ?
C7 C6 Cd1 N1 180(100) . . . . ?
O1 C6 Cd1 O2 90.000(2) 2 . . 14_456 ?
O1 C6 Cd1 O2 -90.000(3) . . . 14_456 ?
C7 C6 Cd1 O2 -90(100) . . . 14_456 ?
O1 C6 Cd1 O2 -90.000(2) 2 . . 13_556 ?
O1 C6 Cd1 O2 90.000(3) . . . 13_556 ?
C7 C6 Cd1 O2 90(100) . . . 13_556 ?
O1 C6 Cd1 O1 180.000(3) 2 . . . ?
C7 C6 Cd1 O1 0(100) . . . . ?
O1 C6 Cd1 O1 180.000(3) . . . 2 ?
C7 C6 Cd1 O1 180(100) . . . 2 ?
C2 C1 N1 C5 0.000(1) . . . . ?
C2 C1 N1 Cd1 180.0 . . . . ?
C4 C5 N1 C1 0.000(1) . . . . ?
C4 C5 N1 Cd1 180.0 . . . . ?
N1 Cd1 N1 C1 0.000(1) 2 . . . ?
O2 Cd1 N1 C1 80.25(18) 14_456 . . . ?
O2 Cd1 N1 C1 -80.25(18) 13_556 . . . ?
O1 Cd1 N1 C1 180.0 . . . . ?
O1 Cd1 N1 C1 180.0 2 . . . ?
C6 Cd1 N1 C1 180.0 . . . . ?
N1 Cd1 N1 C5 180.0 2 . . . ?
O2 Cd1 N1 C5 -99.75(18) 14_456 . . . ?
O2 Cd1 N1 C5 99.75(18) 13_556 . . . ?
O1 Cd1 N1 C5 0.000(1) . . . . ?
O1 Cd1 N1 C5 0.0 2 . . . ?
C6 Cd1 N1 C5 0.000(1) . . . . ?
C2 C3 N2 N2 180.0 . . . 9 ?
C4 C3 N2 N2 0.0 . . . 9 ?
C10 C9 N3 O3 0.000(8) . . . . ?
C8 C9 N3 O3 180.000(5) . . . . ?
C10 C9 N3 O4 -140(4) . . . . ?
C8 C9 N3 O4 40(4) . . . . ?
C10 C9 N3 O4 140(4) . . . 11 ?
C8 C9 N3 O4 -40(4) . . . 11 ?
O1 C6 O1 Cd1 0.000(3) 2 . . . ?
C7 C6 O1 Cd1 180.000(2) . . . . ?
N1 Cd1 O1 C6 180.000(2) 2 . . . ?
N1 Cd1 O1 C6 0.000(3) . . . . ?
O2 Cd1 O1 C6 95.23(11) 14_456 . . . ?
O2 Cd1 O1 C6 -95.23(11) 13_556 . . . ?
O1 Cd1 O1 C6 0.000(2) 2 . . . ?
O2 C11 O2 Cd1 180.000(3) 2 . . 13_556 ?
C10 C11 O2 Cd1 0.000(5) . . . 13_556 ?
O3 N3 O4 O4 106(3) . . . 11 ?
C9 N3 O4 O4 -110(3) . . . 11 ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         6.222
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.263
_database_code_depnum_ccdc_archive 'CCDC 983321'
