# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers
# This journal is © The Partner Organisations 2014

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#
#                 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
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  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.
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data_shelxl
#TrackingRef 'web_deposit_cif_file_0_Dr.PradeepChullikkattilParameswaran_1359807352.RAM1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H13 Cd N O4'
_chemical_formula_weight         455.72

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           ?
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   7.858(5)
_cell_length_b                   10.508(5)
_cell_length_c                   11.554(5)
_cell_angle_alpha                112.221(5)
_cell_angle_beta                 95.625(5)
_cell_angle_gamma                105.097(5)
_cell_volume                     831.8(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             452
_exptl_absorpt_coefficient_mu    1.341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7478
_exptl_absorpt_correction_T_max  0.8449
_exptl_absorpt_process_details   ?

_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            4423
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4423
_reflns_number_gt                4100
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.1020P)^2^+1.3519P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4423
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1371
_refine_ls_wR_factor_gt          0.1342
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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
Cd1 Cd 0.74245(6) 0.98332(4) 0.46336(3) 0.01454(15) Uani 1 1 d . . .
O1 O 0.6868(5) 0.7806(4) 0.2806(4) 0.0215(9) Uani 1 1 d . . .
O2 O 1.0237(5) 1.1317(4) 0.6273(4) 0.0218(9) Uani 1 1 d . . .
O3 O 0.5847(6) 1.0424(4) 0.6287(3) 0.0188(8) Uani 1 1 d . . .
O4 O 0.7176(5) 0.8776(4) 0.6065(4) 0.0213(8) Uani 1 1 d . . .
N1 N 0.8261(7) 1.1554(5) 0.3883(5) 0.0261(11) Uani 1 1 d . . .
C1 C 0.7911(9) 1.2794(7) 0.4302(6) 0.0337(15) Uani 1 1 d . . .
C2 C 0.7226(10) 1.3185(7) 0.5406(7) 0.0356(15) Uani 1 1 d . . .
H2 H 0.7017 1.2564 0.5835 0.043 Uiso 1 1 calc R . .
C3 C 0.6848(12) 1.4483(7) 0.5881(8) 0.0463(19) Uani 1 1 d . . .
H3 H 0.6389 1.4751 0.6637 0.056 Uiso 1 1 calc R . .
C4 C 0.7138(13) 1.5396(9) 0.5255(9) 0.055(2) Uani 1 1 d . . .
H4 H 0.6889 1.6288 0.5589 0.066 Uiso 1 1 calc R . .
C5 C 0.7782(12) 1.5006(8) 0.4158(8) 0.048(2) Uani 1 1 d . . .
H5 H 0.7967 1.5636 0.3738 0.058 Uiso 1 1 calc R . .
C6 C 0.8166(10) 1.3740(7) 0.3648(7) 0.0403(17) Uani 1 1 d . . .
C7 C 0.8822(11) 1.3287(8) 0.2534(8) 0.0465(19) Uani 1 1 d . . .
H7 H 0.8989 1.3864 0.2064 0.056 Uiso 1 1 calc R . .
C8 C 0.9223(10) 1.2038(8) 0.2115(8) 0.0418(18) Uani 1 1 d . . .
H8 H 0.9676 1.1734 0.1358 0.050 Uiso 1 1 calc R . .
C9 C 0.8959(9) 1.1199(8) 0.2818(7) 0.0328(15) Uani 1 1 d . . .
H9 H 0.9283 1.0338 0.2536 0.039 Uiso 1 1 calc R . .
C10 C 0.8460(8) 0.7772(5) 0.2829(5) 0.0157(11) Uani 1 1 d . . .
C11 C 0.8780(8) 0.6618(6) 0.1695(5) 0.0179(11) Uani 1 1 d . . .
C12 C 0.7274(8) 0.5515(7) 0.0762(6) 0.0251(13) Uani 1 1 d . . .
H12 H 0.6088 0.5508 0.0869 0.030 Uiso 1 1 calc R . .
C13 C 0.7498(8) 0.4465(7) -0.0286(6) 0.0262(14) Uani 1 1 d . . .
H13 H 0.6470 0.3732 -0.0904 0.031 Uiso 1 1 calc R . .
C14 C 0.9249(8) 0.4457(6) -0.0462(5) 0.0201(12) Uani 1 1 d . . .
C15 C 1.0482(8) 0.6629(6) 0.1550(5) 0.0182(11) Uani 1 1 d . . .
H15 H 1.1495 0.7367 0.2180 0.022 Uiso 1 1 calc R . .
C16 C 0.6344(7) 0.9568(6) 0.6669(5) 0.0163(11) Uani 1 1 d . . .
C17 C 0.5938(8) 0.9538(6) 0.7902(5) 0.0173(11) Uani 1 1 d . . .
C18 C 0.6336(8) 0.8518(6) 0.8301(5) 0.0215(12) Uani 1 1 d . . .
H18 H 0.6861 0.7846 0.7789 0.026 Uiso 1 1 calc R . .
C19 C 0.5968(8) 0.8493(6) 0.9424(5) 0.0221(12) Uani 1 1 d . . .
H19 H 0.6236 0.7798 0.9685 0.027 Uiso 1 1 calc R . .
C20 C 0.5189(7) 1.0507(6) 0.8629(5) 0.0178(11) Uani 1 1 d . . .
H20 H 0.4922 1.1186 0.8344 0.021 Uiso 1 1 calc R . .
C21 C 0.4803(7) 1.0518(6) 0.9799(5) 0.0172(11) Uani 1 1 d . . .

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 0.0196(2) 0.0148(2) 0.0116(2) 0.00493(18) 0.0077(2) 0.00862(16)
O1 0.020(2) 0.024(2) 0.0168(19) 0.0002(16) 0.0074(17) 0.0133(17)
O2 0.027(2) 0.021(2) 0.0118(18) -0.0011(16) 0.0044(18) 0.0102(18)
O3 0.022(2) 0.028(2) 0.0151(17) 0.0141(18) 0.0098(18) 0.0125(18)
O4 0.025(2) 0.023(2) 0.020(2) 0.0108(17) 0.0126(18) 0.0102(18)
N1 0.020(3) 0.020(3) 0.034(3) 0.014(2) -0.003(2) 0.001(2)
C1 0.028(4) 0.038(4) 0.026(3) 0.009(3) -0.004(3) 0.006(3)
C2 0.036(4) 0.029(3) 0.039(4) 0.014(3) 0.005(3) 0.007(3)
C3 0.058(5) 0.029(4) 0.049(5) 0.011(3) 0.009(4) 0.017(4)
C4 0.065(6) 0.035(4) 0.057(5) 0.009(4) 0.004(5) 0.023(4)
C5 0.057(5) 0.038(4) 0.050(5) 0.025(4) 0.001(4) 0.010(4)
C6 0.036(4) 0.031(4) 0.046(4) 0.021(3) -0.004(3) -0.003(3)
C7 0.042(4) 0.044(4) 0.053(5) 0.025(4) 0.002(4) 0.009(4)
C8 0.035(4) 0.051(4) 0.043(4) 0.032(4) 0.004(3) 0.002(4)
C9 0.024(3) 0.038(4) 0.036(4) 0.020(3) 0.002(3) 0.004(3)
C10 0.023(3) 0.015(3) 0.012(2) 0.005(2) 0.006(2) 0.010(2)
C11 0.020(3) 0.016(3) 0.015(3) 0.003(2) 0.002(2) 0.008(2)
C12 0.016(3) 0.026(3) 0.026(3) 0.001(3) 0.007(3) 0.010(3)
C13 0.013(3) 0.025(3) 0.023(3) -0.005(3) 0.000(3) 0.004(3)
C14 0.022(3) 0.017(3) 0.015(3) 0.000(2) 0.002(2) 0.008(2)
C15 0.016(3) 0.018(3) 0.013(3) -0.001(2) 0.000(2) 0.007(2)
C16 0.011(3) 0.024(3) 0.013(2) 0.010(2) 0.000(2) 0.003(2)
C17 0.016(3) 0.017(3) 0.018(3) 0.007(2) 0.006(2) 0.004(2)
C18 0.023(3) 0.027(3) 0.018(3) 0.011(2) 0.005(2) 0.012(3)
C19 0.028(3) 0.023(3) 0.020(3) 0.009(2) 0.007(3) 0.013(3)
C20 0.017(3) 0.024(3) 0.013(3) 0.008(2) 0.001(2) 0.005(2)
C21 0.017(3) 0.021(3) 0.015(3) 0.008(2) 0.005(2) 0.008(2)

_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 O1 2.262(4) . ?
Cd1 N1 2.266(5) . ?
Cd1 O4 2.313(4) . ?
Cd1 O3 2.354(4) . ?
Cd1 O2 2.460(4) . ?
Cd1 O2 2.551(4) 2_776 ?
Cd1 O3 2.588(4) 2_676 ?
Cd1 C16 2.664(5) . ?
Cd1 C10 2.745(5) . ?
O1 C10 1.259(7) . ?
O2 C10 1.253(7) 2_776 ?
O2 Cd1 2.551(4) 2_776 ?
O3 C16 1.268(6) . ?
O3 Cd1 2.588(4) 2_676 ?
O4 C16 1.241(7) . ?
N1 C1 1.320(8) . ?
N1 C9 1.358(9) . ?
C1 C2 1.393(10) . ?
C1 C6 1.448(10) . ?
C2 C3 1.388(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.363(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(12) . ?
C7 C8 1.349(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.400(9) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 O2 1.253(7) 2_776 ?
C10 C11 1.508(7) . ?
C11 C15 1.362(8) . ?
C11 C12 1.413(8) . ?
C12 C13 1.359(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.412(8) . ?
C13 H13 0.9500 . ?
C14 C14 1.402(11) 2_765 ?
C14 C15 1.421(8) 2_765 ?
C15 C14 1.421(8) 2_765 ?
C15 H15 0.9500 . ?
C16 C17 1.499(8) . ?
C17 C20 1.360(8) . ?
C17 C18 1.407(8) . ?
C18 C19 1.365(8) . ?
C18 H18 0.9500 . ?
C19 C21 1.408(8) 2_677 ?
C19 H19 0.9500 . ?
C20 C21 1.411(8) . ?
C20 H20 0.9500 . ?
C21 C19 1.408(8) 2_677 ?
C21 C21 1.424(10) 2_677 ?

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
O1 Cd1 N1 100.04(18) . . ?
O1 Cd1 O4 98.78(15) . . ?
N1 Cd1 O4 159.52(18) . . ?
O1 Cd1 O3 132.10(15) . . ?
N1 Cd1 O3 114.41(17) . . ?
O4 Cd1 O3 56.09(13) . . ?
O1 Cd1 O2 129.93(14) . . ?
N1 Cd1 O2 83.78(17) . . ?
O4 Cd1 O2 77.96(14) . . ?
O3 Cd1 O2 87.65(15) . . ?
O1 Cd1 O2 54.04(14) . 2_776 ?
N1 Cd1 O2 91.82(16) . 2_776 ?
O4 Cd1 O2 92.72(13) . 2_776 ?
O3 Cd1 O2 147.56(13) . 2_776 ?
O2 Cd1 O2 76.05(14) . 2_776 ?
O1 Cd1 O3 81.76(13) . 2_676 ?
N1 Cd1 O3 85.21(15) . 2_676 ?
O4 Cd1 O3 105.47(13) . 2_676 ?
O3 Cd1 O3 69.71(14) . 2_676 ?
O2 Cd1 O3 147.84(12) . 2_676 ?
O2 Cd1 O3 134.50(12) 2_776 2_676 ?
O1 Cd1 C16 118.83(17) . . ?
N1 Cd1 C16 139.35(19) . . ?
O4 Cd1 C16 27.76(15) . . ?
O3 Cd1 C16 28.42(15) . . ?
O2 Cd1 C16 80.25(15) . . ?
O2 Cd1 C16 119.69(14) 2_776 . ?
O3 Cd1 C16 88.82(14) 2_676 . ?
O1 Cd1 C10 26.99(16) . . ?
N1 Cd1 C10 96.16(18) . . ?
O4 Cd1 C10 96.95(15) . . ?
O3 Cd1 C10 148.66(15) . . ?
O2 Cd1 C10 103.08(15) . . ?
O2 Cd1 C10 27.06(15) 2_776 . ?
O3 Cd1 C10 108.10(14) 2_676 . ?
C16 Cd1 C10 123.77(16) . . ?
C10 O1 Cd1 98.4(3) . . ?
C10 O2 Cd1 170.4(3) 2_776 . ?
C10 O2 Cd1 85.1(3) 2_776 2_776 ?
Cd1 O2 Cd1 103.95(14) . 2_776 ?
C16 O3 Cd1 89.5(3) . . ?
C16 O3 Cd1 126.9(4) . 2_676 ?
Cd1 O3 Cd1 110.29(14) . 2_676 ?
C16 O4 Cd1 92.1(3) . . ?
C1 N1 C9 117.6(6) . . ?
C1 N1 Cd1 124.7(5) . . ?
C9 N1 Cd1 117.1(4) . . ?
N1 C1 C2 118.2(6) . . ?
N1 C1 C6 122.9(6) . . ?
C2 C1 C6 118.8(6) . . ?
C3 C2 C1 120.0(7) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.4(8) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.9(7) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 122.1(7) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C7 124.6(7) . . ?
C5 C6 C1 118.8(7) . . ?
C7 C6 C1 116.6(7) . . ?
C8 C7 C6 120.9(7) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 118.7(7) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
N1 C9 C8 123.3(7) . . ?
N1 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?
O2 C10 O1 122.4(5) 2_776 . ?
O2 C10 C11 120.1(5) 2_776 . ?
O1 C10 C11 117.4(5) . . ?
O2 C10 Cd1 67.8(3) 2_776 . ?
O1 C10 Cd1 54.6(3) . . ?
C11 C10 Cd1 171.1(4) . . ?
C15 C11 C12 119.8(5) . . ?
C15 C11 C10 121.4(5) . . ?
C12 C11 C10 118.8(5) . . ?
C13 C12 C11 120.9(6) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.4(6) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C14 C14 C13 119.1(6) 2_765 . ?
C14 C14 C15 119.4(7) 2_765 2_765 ?
C13 C14 C15 121.5(5) . 2_765 ?
C11 C15 C14 120.4(5) . 2_765 ?
C11 C15 H15 119.8 . . ?
C14 C15 H15 119.8 2_765 . ?
O4 C16 O3 122.0(5) . . ?
O4 C16 C17 119.4(5) . . ?
O3 C16 C17 118.6(5) . . ?
O4 C16 Cd1 60.2(3) . . ?
O3 C16 Cd1 62.1(3) . . ?
C17 C16 Cd1 173.6(4) . . ?
C20 C17 C18 120.5(5) . . ?
C20 C17 C16 119.4(5) . . ?
C18 C17 C16 120.1(5) . . ?
C19 C18 C17 120.1(5) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C21 120.9(5) . 2_677 ?
C18 C19 H19 119.5 . . ?
C21 C19 H19 119.5 2_677 . ?
C17 C20 C21 121.0(5) . . ?
C17 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C19 C21 C20 122.4(5) 2_677 . ?
C19 C21 C21 119.0(6) 2_677 2_677 ?
C20 C21 C21 118.6(6) . 2_677 ?

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 Cd1 O1 C10 83.8(3) . . . . ?
O4 Cd1 O1 C10 -88.1(3) . . . . ?
O3 Cd1 O1 C10 -139.7(3) . . . . ?
O2 Cd1 O1 C10 -6.5(4) . . . . ?
O2 Cd1 O1 C10 -1.1(3) 2_776 . . . ?
O3 Cd1 O1 C10 167.4(3) 2_676 . . . ?
C16 Cd1 O1 C10 -108.5(3) . . . . ?
O1 Cd1 O2 C10 165(2) . . . 2_776 ?
N1 Cd1 O2 C10 67(2) . . . 2_776 ?
O4 Cd1 O2 C10 -103(2) . . . 2_776 ?
O3 Cd1 O2 C10 -47(2) . . . 2_776 ?
O2 Cd1 O2 C10 161(2) 2_776 . . 2_776 ?
O3 Cd1 O2 C10 -3(2) 2_676 . . 2_776 ?
C16 Cd1 O2 C10 -75(2) . . . 2_776 ?
C10 Cd1 O2 C10 162(2) . . . 2_776 ?
O1 Cd1 O2 Cd1 4.5(2) . . . 2_776 ?
N1 Cd1 O2 Cd1 -93.44(18) . . . 2_776 ?
O4 Cd1 O2 Cd1 95.91(15) . . . 2_776 ?
O3 Cd1 O2 Cd1 151.70(16) . . . 2_776 ?
O2 Cd1 O2 Cd1 0.0 2_776 . . 2_776 ?
O3 Cd1 O2 Cd1 -164.11(17) 2_676 . . 2_776 ?
C16 Cd1 O2 Cd1 124.09(17) . . . 2_776 ?
C10 Cd1 O2 Cd1 1.47(18) . . . 2_776 ?
O1 Cd1 O3 C16 72.3(4) . . . . ?
N1 Cd1 O3 C16 -155.8(3) . . . . ?
O4 Cd1 O3 C16 3.3(3) . . . . ?
O2 Cd1 O3 C16 -73.7(3) . . . . ?
O2 Cd1 O3 C16 -14.7(5) 2_776 . . . ?
O3 Cd1 O3 C16 129.6(4) 2_676 . . . ?
C10 Cd1 O3 C16 37.9(5) . . . . ?
O1 Cd1 O3 Cd1 -57.3(2) . . . 2_676 ?
N1 Cd1 O3 Cd1 74.6(2) . . . 2_676 ?
O4 Cd1 O3 Cd1 -126.2(2) . . . 2_676 ?
O2 Cd1 O3 Cd1 156.70(17) . . . 2_676 ?
O2 Cd1 O3 Cd1 -144.24(19) 2_776 . . 2_676 ?
O3 Cd1 O3 Cd1 0.0 2_676 . . 2_676 ?
C16 Cd1 O3 Cd1 -129.6(4) . . . 2_676 ?
C10 Cd1 O3 Cd1 -91.7(3) . . . 2_676 ?
O1 Cd1 O4 C16 -138.9(3) . . . . ?
N1 Cd1 O4 C16 64.4(6) . . . . ?
O3 Cd1 O4 C16 -3.4(3) . . . . ?
O2 Cd1 O4 C16 91.9(3) . . . . ?
O2 Cd1 O4 C16 167.0(3) 2_776 . . . ?
O3 Cd1 O4 C16 -55.1(3) 2_676 . . . ?
C10 Cd1 O4 C16 -166.1(3) . . . . ?
O1 Cd1 N1 C1 145.4(5) . . . . ?
O4 Cd1 N1 C1 -58.1(7) . . . . ?
O3 Cd1 N1 C1 -0.5(5) . . . . ?
O2 Cd1 N1 C1 -85.1(5) . . . . ?
O2 Cd1 N1 C1 -160.8(5) 2_776 . . . ?
O3 Cd1 N1 C1 64.7(5) 2_676 . . . ?
C16 Cd1 N1 C1 -17.9(6) . . . . ?
C10 Cd1 N1 C1 172.4(5) . . . . ?
O1 Cd1 N1 C9 -25.5(5) . . . . ?
O4 Cd1 N1 C9 131.0(5) . . . . ?
O3 Cd1 N1 C9 -171.4(4) . . . . ?
O2 Cd1 N1 C9 104.0(5) . . . . ?
O2 Cd1 N1 C9 28.3(5) 2_776 . . . ?
O3 Cd1 N1 C9 -106.3(5) 2_676 . . . ?
C16 Cd1 N1 C9 171.2(4) . . . . ?
C10 Cd1 N1 C9 1.5(5) . . . . ?
C9 N1 C1 C2 -178.9(6) . . . . ?
Cd1 N1 C1 C2 10.2(9) . . . . ?
C9 N1 C1 C6 2.7(9) . . . . ?
Cd1 N1 C1 C6 -168.2(5) . . . . ?
N1 C1 C2 C3 179.7(7) . . . . ?
C6 C1 C2 C3 -1.8(10) . . . . ?
C1 C2 C3 C4 0.4(12) . . . . ?
C2 C3 C4 C5 0.7(13) . . . . ?
C3 C4 C5 C6 -0.3(14) . . . . ?
C4 C5 C6 C7 179.9(9) . . . . ?
C4 C5 C6 C1 -1.1(12) . . . . ?
N1 C1 C6 C5 -179.5(7) . . . . ?
C2 C1 C6 C5 2.1(10) . . . . ?
N1 C1 C6 C7 -0.4(10) . . . . ?
C2 C1 C6 C7 -178.8(7) . . . . ?
C5 C6 C7 C8 177.9(8) . . . . ?
C1 C6 C7 C8 -1.2(11) . . . . ?
C6 C7 C8 C9 0.3(11) . . . . ?
C1 N1 C9 C8 -3.7(9) . . . . ?
Cd1 N1 C9 C8 167.9(5) . . . . ?
C7 C8 C9 N1 2.2(11) . . . . ?
Cd1 O1 C10 O2 2.1(6) . . . 2_776 ?
Cd1 O1 C10 C11 -175.2(4) . . . . ?
O1 Cd1 C10 O2 -178.0(5) . . . 2_776 ?
N1 Cd1 C10 O2 81.9(3) . . . 2_776 ?
O4 Cd1 C10 O2 -82.3(3) . . . 2_776 ?
O3 Cd1 C10 O2 -110.6(4) . . . 2_776 ?
O2 Cd1 C10 O2 -3.1(4) . . . 2_776 ?
O3 Cd1 C10 O2 168.9(3) 2_676 . . 2_776 ?
C16 Cd1 C10 O2 -90.0(3) . . . 2_776 ?
N1 Cd1 C10 O1 -100.1(3) . . . . ?
O4 Cd1 C10 O1 95.7(3) . . . . ?
O3 Cd1 C10 O1 67.4(4) . . . . ?
O2 Cd1 C10 O1 174.9(3) . . . . ?
O2 Cd1 C10 O1 178.0(5) 2_776 . . . ?
O3 Cd1 C10 O1 -13.1(3) 2_676 . . . ?
C16 Cd1 C10 O1 88.0(4) . . . . ?
O1 Cd1 C10 C11 28(2) . . . . ?
N1 Cd1 C10 C11 -72(2) . . . . ?
O4 Cd1 C10 C11 124(2) . . . . ?
O3 Cd1 C10 C11 96(2) . . . . ?
O2 Cd1 C10 C11 -157(2) . . . . ?
O2 Cd1 C10 C11 -154(3) 2_776 . . . ?
O3 Cd1 C10 C11 15(3) 2_676 . . . ?
C16 Cd1 C10 C11 116(2) . . . . ?
O2 C10 C11 C15 -7.1(8) 2_776 . . . ?
O1 C10 C11 C15 170.3(5) . . . . ?
Cd1 C10 C11 C15 144(2) . . . . ?
O2 C10 C11 C12 173.5(5) 2_776 . . . ?
O1 C10 C11 C12 -9.1(8) . . . . ?
Cd1 C10 C11 C12 -35(3) . . . . ?
C15 C11 C12 C13 -0.4(10) . . . . ?
C10 C11 C12 C13 179.0(6) . . . . ?
C11 C12 C13 C14 0.1(11) . . . . ?
C12 C13 C14 C14 0.2(11) . . . 2_765 ?
C12 C13 C14 C15 -180.0(7) . . . 2_765 ?
C12 C11 C15 C14 0.4(9) . . . 2_765 ?
C10 C11 C15 C14 -179.0(5) . . . 2_765 ?
Cd1 O4 C16 O3 6.2(5) . . . . ?
Cd1 O4 C16 C17 -172.7(5) . . . . ?
Cd1 O3 C16 O4 -6.1(5) . . . . ?
Cd1 O3 C16 O4 109.2(5) 2_676 . . . ?
Cd1 O3 C16 C17 172.8(5) . . . . ?
Cd1 O3 C16 C17 -71.9(6) 2_676 . . . ?
Cd1 O3 C16 Cd1 115.3(3) 2_676 . . . ?
O1 Cd1 C16 O4 47.8(4) . . . . ?
N1 Cd1 C16 O4 -151.0(3) . . . . ?
O3 Cd1 C16 O4 174.0(5) . . . . ?
O2 Cd1 C16 O4 -82.7(3) . . . . ?
O2 Cd1 C16 O4 -15.0(4) 2_776 . . . ?
O3 Cd1 C16 O4 127.7(3) 2_676 . . . ?
C10 Cd1 C16 O4 16.6(4) . . . . ?
O1 Cd1 C16 O3 -126.2(3) . . . . ?
N1 Cd1 C16 O3 35.0(4) . . . . ?
O4 Cd1 C16 O3 -174.0(5) . . . . ?
O2 Cd1 C16 O3 103.3(3) . . . . ?
O2 Cd1 C16 O3 171.0(3) 2_776 . . . ?
O3 Cd1 C16 O3 -46.3(4) 2_676 . . . ?
C10 Cd1 C16 O3 -157.4(3) . . . . ?
O1 Cd1 C16 C17 136(3) . . . . ?
N1 Cd1 C16 C17 -63(4) . . . . ?
O4 Cd1 C16 C17 88(4) . . . . ?
O3 Cd1 C16 C17 -98(4) . . . . ?
O2 Cd1 C16 C17 6(4) . . . . ?
O2 Cd1 C16 C17 73(4) 2_776 . . . ?
O3 Cd1 C16 C17 -144(4) 2_676 . . . ?
C10 Cd1 C16 C17 105(4) . . . . ?
O4 C16 C17 C20 173.5(5) . . . . ?
O3 C16 C17 C20 -5.5(8) . . . . ?
Cd1 C16 C17 C20 89(4) . . . . ?
O4 C16 C17 C18 -6.3(8) . . . . ?
O3 C16 C17 C18 174.8(5) . . . . ?
Cd1 C16 C17 C18 -91(4) . . . . ?
C20 C17 C18 C19 0.1(9) . . . . ?
C16 C17 C18 C19 179.9(6) . . . . ?
C17 C18 C19 C21 -0.3(9) . . . 2_677 ?
C18 C17 C20 C21 0.3(8) . . . . ?
C16 C17 C20 C21 -179.4(5) . . . . ?
C17 C20 C21 C19 179.9(5) . . . 2_677 ?
C17 C20 C21 C21 -0.6(10) . . . 2_677 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.260
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.146


_database_code_depnum_ccdc_archive 'CCDC 923235'