# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_27mayam

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H52 Cd F12 N20 O4 P2'
_chemical_formula_weight         1423.48

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   12.4067(9)
_cell_length_b                   12.7587(10)
_cell_length_c                   12.7752(10)
_cell_angle_alpha                119.5380(10)
_cell_angle_beta                 118.7600(9)
_cell_angle_gamma                90.3130(10)
_cell_volume                     1462.21(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7787
_cell_measurement_theta_min      1.9
_cell_measurement_theta_max      28.3

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             722
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.8875
_exptl_absorpt_correction_T_max  0.9104
_exptl_absorpt_process_details   '(North et al., 1968)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(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            9384
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         28.33
_reflns_number_total             7787
_reflns_number_gt                7145
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0000P)²+14.8138P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_number_reflns         7787
_refine_ls_number_parameters     761
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1893
_refine_ls_wR_factor_gt          0.1291
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_restrained_S_all      1.166
_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
Cd Cd 0.61924(5) 0.44671(5) 0.91089(5) 0.01935(17) Uani 1 1 d . . .
P2 P 1.0681(3) 0.3849(4) 0.8146(3) 0.0300(7) Uani 1 1 d . . .
P1 P 0.6546(3) 0.9601(3) 0.9998(3) 0.0265(6) Uani 1 1 d . . .
F1 F 0.6114(8) 0.8373(8) 0.9910(9) 0.045(2) Uani 1 1 d . . .
F7 F 1.1298(12) 0.4330(13) 0.9805(11) 0.079(3) Uani 1 1 d . . .
F3 F 0.6447(8) 0.8716(7) 0.8510(7) 0.0351(17) Uani 1 1 d . . .
F4 F 0.6972(11) 1.0821(8) 1.0068(10) 0.058(3) Uani 1 1 d . . .
F5 F 0.5067(9) 0.9513(10) 0.9124(10) 0.051(2) Uani 1 1 d . . .
N7C N 0.6574(8) 0.4684(8) 0.7707(9) 0.0159(17) Uiso 1 1 d . . .
O1D O 0.9723(8) 0.7911(8) 1.1805(9) 0.0248(19) Uani 1 1 d . . .
F11 F 0.9515(9) 0.4364(10) 0.8076(10) 0.060(3) Uani 1 1 d . . .
O1B O 0.5449(8) 0.4063(9) 1.2191(9) 0.0291(19) Uani 1 1 d . . .
N9A N 0.3070(10) 0.1039(9) 0.6911(10) 0.022(2) Uani 1 1 d . . .
O1A O 0.2766(8) 0.4886(8) 0.5747(9) 0.030(2) Uani 1 1 d . . .
F10 F 1.0075(11) 0.3393(12) 0.6531(10) 0.072(3) Uani 1 1 d . . .
N9B N 0.9665(8) 0.3655(8) 1.1433(9) 0.0177(17) Uani 1 1 d . . .
N1D N 0.8774(9) 0.8976(8) 1.3316(9) 0.0205(19) Uani 1 1 d . . .
H1D H 0.9572 0.9313 1.3674 0.025 Uiso 1 1 calc R . .
N7D N 0.5839(9) 0.6147(9) 1.0446(11) 0.024(2) Uani 1 1 d . . .
F2 F 0.8030(8) 0.9667(10) 1.0864(9) 0.059(3) Uani 1 1 d . . .
N6D N 0.8478(9) 0.7138(8) 1.1195(9) 0.0202(18) Uani 1 1 d . . .
N6A N 0.3459(9) 0.4433(9) 0.6586(10) 0.0250(14) Uani 1 1 d . . .
O1C O 0.6412(8) 0.0721(7) 0.6300(8) 0.0248(18) Uani 1 1 d . . .
N6B N 0.6027(9) 0.4130(9) 1.1485(10) 0.0250(14) Uani 1 1 d . . .
N7B N 0.7835(9) 0.4067(8) 1.0512(10) 0.0206(19) Uani 1 1 d . . .
F6 F 0.6664(11) 1.0457(10) 1.1474(9) 0.072(3) Uani 1 1 d . . .
N3D N 0.7052(9) 0.9278(8) 1.3691(9) 0.0202(18) Uani 1 1 d . . .
N9C N 0.6754(9) 0.5307(8) 0.6419(9) 0.0179(18) Uani 1 1 d . . .
N1A N 0.1532(9) 0.2663(8) 0.4800(9) 0.0204(19) Uani 1 1 d . . .
H1A H 0.1190 0.3009 0.4339 0.024 Uiso 1 1 calc R . .
N6C N 0.6475(9) 0.2031(9) 0.6938(10) 0.0214(19) Uani 1 1 d . . .
N1B N 0.7620(8) 0.3649(9) 1.3047(9) 0.0180(17) Uani 1 1 d . . .
H1B H 0.7174 0.3637 1.3391 0.022 Uiso 1 1 calc R . .
N3C N 0.6721(9) 0.3283(9) 0.4563(9) 0.0226(19) Uani 1 1 d . . .
N1C N 0.6598(9) 0.1692(8) 0.5001(9) 0.0194(18) Uani 1 1 d . . .
H1C H 0.6577 0.0918 0.4701 0.023 Uiso 1 1 calc R . .
C6C C 0.6550(9) 0.2427(9) 0.6225(10) 0.0151(19) Uani 1 1 d . . .
N3A N 0.1161(9) 0.0846(9) 0.4824(9) 0.0206(18) Uani 1 1 d . . .
C6B C 0.7115(9) 0.3892(9) 1.1991(10) 0.0130(18) Uiso 1 1 d . . .
C6A C 0.2799(10) 0.3316(10) 0.6038(10) 0.019(2) Uani 1 1 d . . .
C6D C 0.8075(10) 0.7774(9) 1.2017(10) 0.0152(18) Uiso 1 1 d . . .
C4B C 0.9102(10) 0.3633(10) 1.2116(11) 0.0162(14) Uani 1 1 d . . .
N9D N 0.5100(9) 0.7393(9) 1.1743(10) 0.025(2) Uani 1 1 d . . .
C5C C 0.6572(9) 0.3674(8) 0.6554(9) 0.0098(16) Uiso 1 1 d . . .
N7A N 0.4399(8) 0.2899(7) 0.7870(8) 0.0131(15) Uiso 1 1 d . . .
F12 F 0.9884(13) 0.2546(9) 0.7619(11) 0.101(5) Uani 1 1 d . . .
C11D C 0.4008(11) 0.9278(12) 1.1317(13) 0.030(3) Uani 1 1 d . . .
H11D H 0.4207 0.8734 1.0665 0.036 Uiso 1 1 calc R . .
C15C C 0.7919(12) 0.6720(11) 0.5050(13) 0.027(2) Uani 1 1 d . . .
H15C H 0.7166 0.6866 0.4542 0.032 Uiso 1 1 calc R . .
N3B N 0.9554(8) 0.3409(8) 1.3163(8) 0.0174(17) Uani 1 1 d . . .
C5A C 0.3251(11) 0.2617(9) 0.6666(10) 0.018(2) Uani 1 1 d . . .
C8C C 0.6698(9) 0.5646(10) 0.7589(10) 0.0170(19) Uani 1 1 d . . .
H8C H 0.6743 0.6459 0.8226 0.020 Uiso 1 1 calc R . .
C4C C 0.6677(10) 0.4057(10) 0.5789(11) 0.021(2) Uani 1 1 d . . .
C10B C 1.0660(11) 0.2004(11) 1.0658(12) 0.023(2) Uani 1 1 d . . .
C2D C 0.8220(10) 0.9628(10) 1.4031(11) 0.018(2) Uani 1 1 d . . .
H2D H 0.8750 1.0430 1.4876 0.022 Uiso 1 1 calc R . .
C11C C 0.9077(11) 0.6033(10) 0.6593(12) 0.024(2) Uani 1 1 d . . .
H11C H 0.9119 0.5732 0.7138 0.029 Uiso 1 1 calc R . .
C2B C 0.8755(10) 0.3431(10) 1.3571(11) 0.021(2) Uani 1 1 d . . .
H2B H 0.9002 0.3282 1.4285 0.025 Uiso 1 1 calc R . .
C10D C 0.3942(11) 0.8986(12) 1.2198(12) 0.027(2) Uani 1 1 d . . .
C9B C 1.0878(9) 0.3378(10) 1.1663(11) 0.018(2) Uani 1 1 d . . .
H9C H 1.1438 0.3626 1.2654 0.022 Uiso 1 1 calc R . .
H9D H 1.1319 0.3882 1.1528 0.022 Uiso 1 1 calc R . .
C2A C 0.0804(12) 0.1501(10) 0.4278(11) 0.018(2) Uani 1 1 d . . .
H2A H -0.0029 0.1153 0.3449 0.022 Uiso 1 1 calc R . .
F9 F 1.1471(12) 0.5132(17) 0.8692(15) 0.136(8) Uani 1 1 d . . .
C4D C 0.6362(11) 0.8053(9) 1.2433(11) 0.019(2) Uani 1 1 d . . .
C10A C 0.2762(10) -0.1268(10) 0.5598(11) 0.020(2) Uani 1 1 d . . .
C5B C 0.7953(10) 0.3902(10) 1.1532(11) 0.018(2) Uani 1 1 d . . .
C8D C 0.4829(11) 0.6261(10) 1.0549(11) 0.021(2) Uiso 1 1 d . . .
H8D H 0.4021 0.5637 0.9879 0.025 Uiso 1 1 calc R . .
C15B C 1.0025(10) 0.1088(11) 1.0649(12) 0.025(2) Uani 1 1 d . . .
H15B H 0.9732 0.1323 1.1255 0.030 Uiso 1 1 calc R . .
C9D C 0.4224(12) 0.7831(10) 1.2188(13) 0.025(2) Uani 1 1 d . . .
H9H H 0.4594 0.8028 1.3153 0.030 Uiso 1 1 calc R . .
H9G H 0.3411 0.7144 1.1541 0.030 Uiso 1 1 calc R . .
C9A C 0.2627(10) -0.0158(10) 0.6697(12) 0.022(2) Uani 1 1 d . . .
H9A H 0.1724 -0.0330 0.6382 0.026 Uiso 1 1 calc R . .
H9B H 0.3125 -0.0070 0.7615 0.026 Uiso 1 1 calc R . .
C11A C 0.1710(12) -0.2249(12) 0.4333(13) 0.025(3) Uani 1 1 d . . .
H11A H 0.0886 -0.2241 0.4138 0.030 Uiso 1 1 calc R . .
C9C C 0.6800(11) 0.6132(10) 0.5947(12) 0.024(2) Uani 1 1 d . . .
H9F H 0.6808 0.6959 0.6609 0.029 Uiso 1 1 calc R . .
H9E H 0.6016 0.5779 0.4998 0.029 Uiso 1 1 calc R . .
C13B C 1.0224(13) -0.0554(12) 0.8767(14) 0.039(3) Uani 1 1 d . . .
H13B H 1.0076 -0.1409 0.8129 0.046 Uiso 1 1 calc R . .
C10C C 0.7970(11) 0.6308(9) 0.5868(11) 0.022(2) Uani 1 1 d . . .
C15A C 0.4004(11) -0.1303(10) 0.5910(12) 0.025(2) Uani 1 1 d . . .
H15A H 0.4730 -0.0646 0.6787 0.030 Uiso 1 1 calc R . .
C12B C 1.0832(13) 0.0366(12) 0.8782(14) 0.033(3) Uani 1 1 d . . .
H12B H 1.1107 0.0125 0.8159 0.039 Uiso 1 1 calc R . .
C11B C 1.1037(11) 0.1618(11) 0.9687(13) 0.028(2) Uani 1 1 d . . .
H11B H 1.1429 0.2220 0.9662 0.033 Uiso 1 1 calc R . .
C8B C 0.8864(9) 0.3909(10) 1.0470(11) 0.0165(19) Uani 1 1 d . . .
H8B H 0.9021 0.3965 0.9854 0.020 Uiso 1 1 calc R . .
C4A C 0.2414(10) 0.1457(9) 0.6034(11) 0.0162(14) Uani 1 1 d . . .
F8 F 1.1868(11) 0.3391(13) 0.8294(10) 0.079(3) Uani 1 1 d . . .
C5D C 0.6816(9) 0.7278(9) 1.1637(10) 0.0136(18) Uiso 1 1 d . . .
C16D C 1.0056(11) 0.7337(12) 1.0764(12) 0.029(3) Uani 1 1 d . . .
H16A H 1.0892 0.7848 1.1158 0.043 Uiso 1 1 calc R . .
H16B H 0.9419 0.7275 0.9901 0.043 Uiso 1 1 calc R . .
H16C H 1.0080 0.6502 1.0535 0.043 Uiso 1 1 calc R . .
C8A C 0.4256(9) 0.1919(9) 0.7992(11) 0.0154(19) Uani 1 1 d . . .
H8A H 0.4891 0.1860 0.8725 0.018 Uiso 1 1 calc R . .
C16C C 0.7302(13) 0.0586(12) 0.7418(13) 0.032(3) Uani 1 1 d . . .
H16D H 0.7270 -0.0287 0.7009 0.048 Uiso 1 1 calc R . .
H16E H 0.7074 0.0848 0.8109 0.048 Uiso 1 1 calc R . .
H16F H 0.8163 0.1106 0.7891 0.048 Uiso 1 1 calc R . .
C15D C 0.3580(11) 0.9758(12) 1.3104(12) 0.030(3) Uani 1 1 d . . .
H15D H 0.3503 0.9547 1.3671 0.036 Uiso 1 1 calc R . .
C14A C 0.4154(12) -0.2301(12) 0.4929(13) 0.028(2) Uani 1 1 d . . .
H14A H 0.4979 -0.2308 0.5127 0.034 Uiso 1 1 calc R . .
C2C C 0.6676(10) 0.2149(9) 0.4265(11) 0.019(2) Uani 1 1 d . . .
H2C H 0.6699 0.1587 0.3465 0.022 Uiso 1 1 calc R . .
C12D C 0.3782(13) 1.0370(13) 1.1392(14) 0.037(3) Uani 1 1 d . . .
H12D H 0.3855 1.0573 1.0818 0.044 Uiso 1 1 calc R . .
C14C C 0.8960(12) 0.6931(12) 0.4947(12) 0.029(3) Uani 1 1 d . . .
H14C H 0.8917 0.7242 0.4410 0.035 Uiso 1 1 calc R . .
C13C C 1.0065(11) 0.6663(11) 0.5671(12) 0.026(2) Uani 1 1 d . . .
H13C H 1.0768 0.6781 0.5609 0.031 Uiso 1 1 calc R . .
C12C C 1.0109(12) 0.6220(11) 0.6480(13) 0.028(2) Uani 1 1 d . . .
H12C H 1.0848 0.6044 0.6960 0.033 Uiso 1 1 calc R . .
C12A C 0.1844(12) -0.3270(11) 0.3318(12) 0.030(3) Uani 1 1 d . . .
H12A H 0.1113 -0.3919 0.2438 0.036 Uiso 1 1 calc R . .
C13D C 0.3446(13) 1.1157(14) 1.2336(15) 0.041(3) Uani 1 1 d . . .
H13D H 0.3299 1.1893 1.2398 0.049 Uiso 1 1 calc R . .
C16A C 0.3447(14) 0.6162(16) 0.6484(18) 0.051(3) Uani 1 1 d . . .
H16G H 0.2979 0.6484 0.5916 0.076 Uiso 1 1 calc R . .
H16H H 0.4290 0.6231 0.6643 0.076 Uiso 1 1 calc R . .
H16I H 0.3537 0.6648 0.7399 0.076 Uiso 1 1 calc R . .
C13A C 0.3059(13) -0.3312(12) 0.3627(14) 0.032(3) Uani 1 1 d . . .
H13A H 0.3157 -0.4007 0.2976 0.039 Uiso 1 1 calc R . .
C14B C 0.9842(12) -0.0191(11) 0.9706(13) 0.031(3) Uani 1 1 d . . .
H14B H 0.9452 -0.0807 0.9716 0.037 Uiso 1 1 calc R . .
C14D C 0.3328(14) 1.0849(14) 1.3190(15) 0.040(3) Uani 1 1 d . . .
H14D H 0.3085 1.1364 1.3807 0.048 Uiso 1 1 calc R . .
C16B C 0.4160(14) 0.3905(17) 1.1430(18) 0.051(3) Uani 1 1 d . . .
H16J H 0.3792 0.3864 1.1925 0.076 Uiso 1 1 calc R . .
H16K H 0.3737 0.3131 1.0481 0.076 Uiso 1 1 calc R . .
H16L H 0.4041 0.4610 1.1346 0.076 Uiso 1 1 calc 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
Cd N7C 2.193(8) . ?
Cd N7D 2.196(10) . ?
Cd N7A 2.214(8) . ?
Cd N7B 2.242(10) . ?
P2 F9 1.524(13) . ?
P2 F8 1.548(11) . ?
P2 F12 1.560(10) . ?
P2 F11 1.573(10) . ?
P2 F10 1.575(9) . ?
P2 F7 1.614(9) . ?
P1 F6 1.572(9) . ?
P1 F4 1.587(8) . ?
P1 F1 1.587(7) . ?
P1 F5 1.591(9) . ?
P1 F3 1.600(7) . ?
P1 F2 1.602(10) . ?
N7C C8C 1.326(13) . ?
N7C C5C 1.399(12) . ?
O1D N6D 1.426(11) . ?
O1D C16D 1.430(14) . ?
O1B C16B 1.360(17) . ?
O1B N6B 1.426(12) . ?
N9A C8A 1.353(13) . ?
N9A C4A 1.384(14) . ?
N9A C9A 1.465(13) . ?
O1A N6A 1.396(12) . ?
O1A C16A 1.400(17) . ?
N9B C8B 1.352(13) . ?
N9B C4B 1.363(13) . ?
N9B C9B 1.469(13) . ?
N1D C2D 1.364(13) . ?
N1D C6D 1.396(12) . ?
N7D C8D 1.324(13) . ?
N7D C5D 1.381(13) . ?
N6D C6D 1.296(13) . ?
N6A C6A 1.282(14) . ?
O1C C16C 1.420(14) . ?
O1C N6C 1.434(12) . ?
N6B C6B 1.300(13) . ?
N7B C8B 1.315(13) . ?
N7B C5B 1.361(12) . ?
N3D C2D 1.298(13) . ?
N3D C4D 1.394(12) . ?
N9C C4C 1.363(14) . ?
N9C C8C 1.373(13) . ?
N9C C9C 1.461(13) . ?
N1A C2A 1.375(13) . ?
N1A C6A 1.400(13) . ?
N6C C6C 1.276(12) . ?
N1B C2B 1.338(13) . ?
N1B C6B 1.383(12) . ?
N3C C2C 1.295(14) . ?
N3C C4C 1.409(14) . ?
N1C C2C 1.364(13) . ?
N1C C6C 1.405(12) . ?
C6C C5C 1.428(13) . ?
N3A C2A 1.289(14) . ?
N3A C4A 1.379(13) . ?
C6B C5B 1.420(13) . ?
C6A C5A 1.426(13) . ?
C6D C5D 1.426(13) . ?
C4B N3B 1.358(13) . ?
C4B C5B 1.393(15) . ?
N9D C8D 1.361(14) . ?
N9D C4D 1.365(13) . ?
N9D C9D 1.451(14) . ?
C5C C4C 1.343(13) . ?
N7A C8A 1.354(12) . ?
N7A C5A 1.366(13) . ?
C11D C10D 1.384(16) . ?
C11D C12D 1.389(19) . ?
C15C C10C 1.360(15) . ?
C15C C14C 1.397(16) . ?
N3B C2B 1.318(13) . ?
C5A C4A 1.385(13) . ?
C10B C11B 1.398(16) . ?
C10B C15B 1.398(15) . ?
C10B C9B 1.495(15) . ?
C11C C12C 1.387(15) . ?
C11C C10C 1.404(16) . ?
C10D C15D 1.375(16) . ?
C10D C9D 1.512(17) . ?
C4D C5D 1.377(14) . ?
C10A C11A 1.357(15) . ?
C10A C15A 1.400(16) . ?
C10A C9A 1.508(16) . ?
C15B C14B 1.400(16) . ?
C11A C12A 1.397(18) . ?
C9C C10C 1.525(15) . ?
C13B C14B 1.372(18) . ?
C13B C12B 1.378(18) . ?
C15A C14A 1.371(16) . ?
C12B C11B 1.357(17) . ?
C15D C14D 1.391(19) . ?
C14A C13A 1.402(18) . ?
C12D C13D 1.390(19) . ?
C14C C13C 1.397(18) . ?
C13C C12C 1.383(15) . ?
C12A C13A 1.371(18) . ?
C13D C14D 1.39(2) . ?

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
N7C Cd N7D 111.7(3) . . ?
N7C Cd N7A 112.7(3) . . ?
N7D Cd N7A 103.6(3) . . ?
N7C Cd N7B 110.7(3) . . ?
N7D Cd N7B 110.4(3) . . ?
N7A Cd N7B 107.5(3) . . ?
F9 P2 F8 88.2(9) . . ?
F9 P2 F12 178.9(7) . . ?
F8 P2 F12 91.8(8) . . ?
F9 P2 F11 90.5(9) . . ?
F8 P2 F11 177.3(6) . . ?
F12 P2 F11 89.5(7) . . ?
F9 P2 F10 90.7(7) . . ?
F8 P2 F10 93.8(5) . . ?
F12 P2 F10 90.4(6) . . ?
F11 P2 F10 88.5(5) . . ?
F9 P2 F7 89.0(8) . . ?
F8 P2 F7 86.6(5) . . ?
F12 P2 F7 89.9(7) . . ?
F11 P2 F7 91.0(5) . . ?
F10 P2 F7 179.4(7) . . ?
F6 P1 F4 90.9(5) . . ?
F6 P1 F1 89.6(5) . . ?
F4 P1 F1 179.4(5) . . ?
F6 P1 F5 90.8(6) . . ?
F4 P1 F5 90.1(6) . . ?
F1 P1 F5 89.7(5) . . ?
F6 P1 F3 178.8(6) . . ?
F4 P1 F3 89.8(4) . . ?
F1 P1 F3 89.6(5) . . ?
F5 P1 F3 90.2(4) . . ?
F6 P1 F2 89.7(6) . . ?
F4 P1 F2 90.6(6) . . ?
F1 P1 F2 89.6(5) . . ?
F5 P1 F2 179.1(6) . . ?
F3 P1 F2 89.3(5) . . ?
C8C N7C C5C 104.1(8) . . ?
C8C N7C Cd 132.2(7) . . ?
C5C N7C Cd 123.3(6) . . ?
N6D O1D C16D 108.4(8) . . ?
C16B O1B N6B 110.9(10) . . ?
C8A N9A C4A 107.2(8) . . ?
C8A N9A C9A 124.9(9) . . ?
C4A N9A C9A 127.8(9) . . ?
N6A O1A C16A 108.7(9) . . ?
C8B N9B C4B 107.1(9) . . ?
C8B N9B C9B 127.4(8) . . ?
C4B N9B C9B 125.5(9) . . ?
C2D N1D C6D 121.5(9) . . ?
C8D N7D C5D 104.6(9) . . ?
C8D N7D Cd 130.8(8) . . ?
C5D N7D Cd 123.0(7) . . ?
C6D N6D O1D 108.1(8) . . ?
C6A N6A O1A 110.9(9) . . ?
C16C O1C N6C 108.3(8) . . ?
C6B N6B O1B 107.6(8) . . ?
C8B N7B C5B 106.7(9) . . ?
C8B N7B Cd 125.9(6) . . ?
C5B N7B Cd 127.4(7) . . ?
C2D N3D C4D 110.5(9) . . ?
C4C N9C C8C 105.5(8) . . ?
C4C N9C C9C 129.2(9) . . ?
C8C N9C C9C 125.2(9) . . ?
C2A N1A C6A 123.8(9) . . ?
C6C N6C O1C 110.9(9) . . ?
C2B N1B C6B 124.5(9) . . ?
C2C N3C C4C 112.2(9) . . ?
C2C N1C C6C 123.0(9) . . ?
N6C C6C N1C 124.7(10) . . ?
N6C C6C C5C 124.3(9) . . ?
N1C C6C C5C 110.9(8) . . ?
C2A N3A C4A 111.1(9) . . ?
N6B C6B N1B 125.5(9) . . ?
N6B C6B C5B 122.4(9) . . ?
N1B C6B C5B 112.1(9) . . ?
N6A C6A N1A 124.5(10) . . ?
N6A C6A C5A 123.6(10) . . ?
N1A C6A C5A 111.9(9) . . ?
N6D C6D N1D 125.8(9) . . ?
N6D C6D C5D 121.2(9) . . ?
N1D C6D C5D 113.1(9) . . ?
N3B C4B N9B 127.9(10) . . ?
N3B C4B C5B 125.9(9) . . ?
N9B C4B C5B 106.1(9) . . ?
C8D N9D C4D 106.3(9) . . ?
C8D N9D C9D 127.3(9) . . ?
C4D N9D C9D 126.4(9) . . ?
C4C C5C N7C 109.8(8) . . ?
C4C C5C C6C 122.2(9) . . ?
N7C C5C C6C 127.8(8) . . ?
C8A N7A C5A 105.4(8) . . ?
C8A N7A Cd 127.9(6) . . ?
C5A N7A Cd 125.9(6) . . ?
C10D C11D C12D 120.9(12) . . ?
C10C C15C C14C 122.2(11) . . ?
C2B N3B C4B 112.5(9) . . ?
N7A C5A C4A 110.2(8) . . ?
N7A C5A C6A 131.4(9) . . ?
C4A C5A C6A 118.4(10) . . ?
N7C C8C N9C 112.4(9) . . ?
C5C C4C N9C 108.2(9) . . ?
C5C C4C N3C 124.8(10) . . ?
N9C C4C N3C 127.0(9) . . ?
C11B C10B C15B 119.5(11) . . ?
C11B C10B C9B 121.1(10) . . ?
C15B C10B C9B 119.4(10) . . ?
N3D C2D N1D 128.6(10) . . ?
C12C C11C C10C 118.6(10) . . ?
N3B C2B N1B 125.6(9) . . ?
C15D C10D C11D 119.2(12) . . ?
C15D C10D C9D 118.1(10) . . ?
C11D C10D C9D 122.7(11) . . ?
N9B C9B C10B 112.7(8) . . ?
N3A C2A N1A 126.4(10) . . ?
N9D C4D C5D 106.6(9) . . ?
N9D C4D N3D 126.6(10) . . ?
C5D C4D N3D 126.7(10) . . ?
C11A C10A C15A 119.3(11) . . ?
C11A C10A C9A 121.4(11) . . ?
C15A C10A C9A 119.2(9) . . ?
N7B C5B C4B 108.6(9) . . ?
N7B C5B C6B 132.0(10) . . ?
C4B C5B C6B 119.3(9) . . ?
N7D C8D N9D 112.7(10) . . ?
C10B C15B C14B 118.4(11) . . ?
N9D C9D C10D 114.4(9) . . ?
N9A C9A C10A 112.7(9) . . ?
C10A C11A C12A 121.1(12) . . ?
N9C C9C C10C 114.3(9) . . ?
C14B C13B C12B 119.1(12) . . ?
C15C C10C C11C 119.6(11) . . ?
C15C C10C C9C 118.7(10) . . ?
C11C C10C C9C 121.6(9) . . ?
C14A C15A C10A 120.4(11) . . ?
C11B C12B C13B 121.4(11) . . ?
C12B C11B C10B 120.3(11) . . ?
N7B C8B N9B 111.6(8) . . ?
N3A C4A N9A 125.8(9) . . ?
N3A C4A C5A 128.3(10) . . ?
N9A C4A C5A 105.9(9) . . ?
C4D C5D N7D 109.8(9) . . ?
C4D C5D C6D 119.1(9) . . ?
N7D C5D C6D 130.6(9) . . ?
N9A C8A N7A 111.3(8) . . ?
C10D C15D C14D 121.3(12) . . ?
C15A C14A C13A 119.8(12) . . ?
N3C C2C N1C 126.8(9) . . ?
C11D C12D C13D 119.2(13) . . ?
C13C C14C C15C 118.3(10) . . ?
C12C C13C C14C 119.5(11) . . ?
C13C C12C C11C 121.6(11) . . ?
C13A C12A C11A 119.6(11) . . ?
C12D C13D C14D 120.4(13) . . ?
C12A C13A C14A 119.7(12) . . ?
C13B C14B C15B 121.4(11) . . ?
C15D C14D C13D 118.9(12) . . ?

_diffrn_measured_fraction_theta_max 0.912
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.912
_refine_diff_density_max         2.130
_refine_diff_density_min         -3.315
_refine_diff_density_rms         0.233
_database_code_depnum_ccdc_archive 'CCDC 946756'
#######################################################################
#
#                 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_5febdm

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13.50 H16 Cd0.25 N5.50 O3.50'
_chemical_formula_weight         339.42

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           Triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   10.1946(14)
_cell_length_b                   11.9620(17)
_cell_length_c                   12.8764(18)
_cell_angle_alpha                91.286(2)
_cell_angle_beta                 90.548(2)
_cell_angle_gamma                109.725(3)
_cell_volume                     1477.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6968
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      28.4

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             702
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.9025
_exptl_absorpt_correction_T_max  0.9225
_exptl_absorpt_process_details   '(North et al., 1968)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(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            9773
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         28.38
_reflns_number_total             6968
_reflns_number_gt                6225
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0000P)²+12.8548P] 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         6968
_refine_ls_number_parameters     424
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1652
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_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 0.0000 0.0000 0.0000 0.01588(12) Uani 1 2 d S . .
O1W O -0.0285(3) 0.0493(3) -0.1646(2) 0.0167(6) Uani 1 1 d D . .
O2 O -0.1785(4) -0.1885(3) -0.3676(2) 0.0224(7) Uani 1 1 d . . .
O6 O 0.7285(4) 0.5665(3) 0.5278(3) 0.0265(7) Uani 1 1 d . . .
H6 H 0.6895 0.5865 0.4792 0.040 Uiso 1 1 calc R . .
O1 O 0.2150(3) -0.2599(3) 0.2204(2) 0.0220(7) Uani 1 1 d . . .
O3 O 0.6028(4) 0.6295(3) 0.3590(3) 0.0253(7) Uani 1 1 d . . .
O5 O 0.5802(3) 0.7395(3) 0.2336(2) 0.0201(6) Uani 1 1 d . . .
N1 N 0.3888(4) -0.2190(3) 0.0736(3) 0.0183(7) Uani 1 1 d . . .
H1 H 0.3950 -0.2587 0.1272 0.022 Uiso 1 1 calc R . .
N7' N -0.1583(4) -0.2010(3) -0.0191(3) 0.0181(7) Uani 1 1 d . . .
C2 C 0.4883(4) -0.2024(4) 0.0005(3) 0.0174(8) Uani 1 1 d . . .
H2 H 0.5568 -0.2361 0.0121 0.021 Uiso 1 1 calc R . .
N9 N 0.3688(4) -0.0341(3) -0.1734(3) 0.0154(7) Uani 1 1 d . . .
N9' N -0.2659(4) -0.3809(3) 0.0417(3) 0.0143(7) Uani 1 1 d . . .
N1' N -0.2795(4) -0.3733(3) -0.2653(3) 0.0181(7) Uani 1 1 d . . .
H1' H -0.2832 -0.3725 -0.3320 0.022 Uiso 1 1 calc R . .
N3' N -0.3419(4) -0.4964(3) -0.1195(3) 0.0162(7) Uani 1 1 d . . .
N6' N -0.1610(4) -0.1658(3) -0.2577(3) 0.0173(7) Uani 1 1 d . . .
N7 N 0.1947(4) -0.0522(3) -0.0624(3) 0.0154(7) Uani 1 1 d . . .
N10 N 0.6491(4) 0.7235(3) 0.3099(3) 0.0203(7) Uani 1 1 d . . .
N6 N 0.1827(4) -0.1954(3) 0.1372(3) 0.0185(7) Uani 1 1 d . . .
N3 N 0.4961(4) -0.1438(3) -0.0838(3) 0.0177(7) Uani 1 1 d . . .
O4 O 0.7638(4) 0.7995(4) 0.3346(3) 0.0394(10) Uani 1 1 d . . .
C16 C 0.0880(5) -0.3268(5) 0.2669(4) 0.0281(10) Uani 1 1 d . . .
H16A H 0.0381 -0.2749 0.2873 0.042 Uiso 1 1 calc R . .
H16B H 0.1075 -0.3651 0.3269 0.042 Uiso 1 1 calc R . .
H16C H 0.0324 -0.3859 0.2178 0.042 Uiso 1 1 calc R . .
C4' C -0.2800(4) -0.3910(4) -0.0650(3) 0.0152(8) Uani 1 1 d . . .
C5' C -0.2168(4) -0.2806(4) -0.1015(3) 0.0139(7) Uani 1 1 d . . .
C10' C -0.2400(4) -0.5434(4) 0.1512(3) 0.0165(8) Uani 1 1 d . . .
C11' C -0.2519(5) -0.5804(4) 0.2525(3) 0.0202(9) Uani 1 1 d . . .
H11' H -0.3102 -0.5583 0.2975 0.024 Uiso 1 1 calc R . .
C10 C 0.4312(5) -0.0794(4) -0.3530(3) 0.0192(8) Uani 1 1 d . . .
C8 C 0.2514(4) -0.0077(4) -0.1523(3) 0.0161(8) Uani 1 1 d . . .
H8 H 0.2151 0.0363 -0.1955 0.019 Uiso 1 1 calc R . .
C2' C -0.3361(5) -0.4796(4) -0.2193(3) 0.0178(8) Uani 1 1 d . . .
H2' H -0.3740 -0.5461 -0.2628 0.021 Uiso 1 1 calc R . .
C9 C 0.4635(5) 0.0072(4) -0.2610(3) 0.0184(8) Uani 1 1 d . . .
H9A H 0.5584 0.0210 -0.2371 0.022 Uiso 1 1 calc R . .
H9B H 0.4581 0.0824 -0.2835 0.022 Uiso 1 1 calc R . .
C5 C 0.2827(4) -0.1108(4) -0.0247(3) 0.0144(8) Uani 1 1 d . . .
C4 C 0.3886(4) -0.0997(4) -0.0922(3) 0.0156(8) Uani 1 1 d . . .
C14 C 0.3138(5) -0.1507(5) -0.5178(4) 0.0257(10) Uani 1 1 d . . .
H14 H 0.2510 -0.1471 -0.5694 0.031 Uiso 1 1 calc R . .
C15 C 0.3384(5) -0.0746(4) -0.4311(4) 0.0225(9) Uani 1 1 d . . .
H15 H 0.2922 -0.0197 -0.4253 0.027 Uiso 1 1 calc R . .
C6 C 0.2772(4) -0.1766(4) 0.0682(3) 0.0160(8) Uani 1 1 d . . .
C12 C 0.4764(5) -0.2374(4) -0.4504(4) 0.0255(10) Uani 1 1 d . . .
H12 H 0.5230 -0.2918 -0.4570 0.031 Uiso 1 1 calc R . .
C8' C -0.1926(4) -0.2661(4) 0.0645(3) 0.0160(8) Uani 1 1 d . . .
H8' H -0.1688 -0.2358 0.1319 0.019 Uiso 1 1 calc R . .
C9' C -0.3331(4) -0.4771(3) 0.1133(3) 0.0150(8) Uani 1 1 d . . .
H9D H -0.4143 -0.5333 0.0786 0.018 Uiso 1 1 calc R . .
H9C H -0.3654 -0.4435 0.1731 0.018 Uiso 1 1 calc R . .
C11 C 0.5005(5) -0.1612(4) -0.3636(4) 0.0225(9) Uani 1 1 d . . .
H11 H 0.5634 -0.1651 -0.3122 0.027 Uiso 1 1 calc R . .
C13 C 0.3827(5) -0.2315(4) -0.5269(4) 0.0277(10) Uani 1 1 d . . .
H13 H 0.3662 -0.2824 -0.5849 0.033 Uiso 1 1 calc R . .
C6' C -0.2162(4) -0.2665(4) -0.2123(3) 0.0159(8) Uani 1 1 d . . .
C12' C -0.1765(5) -0.6507(4) 0.2874(4) 0.0229(9) Uani 1 1 d . . .
H12' H -0.1855 -0.6767 0.3554 0.027 Uiso 1 1 calc R . .
C13' C -0.0883(5) -0.6815(4) 0.2205(4) 0.0223(9) Uani 1 1 d . . .
H13' H -0.0374 -0.7278 0.2437 0.027 Uiso 1 1 calc R . .
C16' C -0.1115(7) -0.0816(5) -0.4178(4) 0.0418(15) Uani 1 1 d . . .
H16D H -0.1512 -0.0229 -0.3960 0.063 Uiso 1 1 calc R . .
H16E H -0.1236 -0.0946 -0.4917 0.063 Uiso 1 1 calc R . .
H16F H -0.0139 -0.0541 -0.4002 0.063 Uiso 1 1 calc R . .
C15' C -0.1513(4) -0.5747(4) 0.0835(3) 0.0179(8) Uani 1 1 d . . .
H15' H -0.1430 -0.5494 0.0154 0.021 Uiso 1 1 calc R . .
C14' C -0.0754(5) -0.6437(4) 0.1188(4) 0.0220(9) Uani 1 1 d . . .
H14' H -0.0158 -0.6646 0.0742 0.026 Uiso 1 1 calc R . .
C17 C 0.8725(6) 0.5912(6) 0.5047(4) 0.0386(13) Uani 1 1 d . . .
H17A H 0.9121 0.6716 0.4826 0.058 Uiso 1 1 calc R . .
H17B H 0.8806 0.5379 0.4503 0.058 Uiso 1 1 calc R . .
H17C H 0.9215 0.5808 0.5657 0.058 Uiso 1 1 calc R . .
H1W H -0.077(6) -0.014(4) -0.194(5) 0.045(19) Uiso 1 1 d D . .
H2W H -0.079(8) 0.091(7) -0.165(7) 0.08(3) Uiso 1 1 d 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 O1W 2.255(3) 2 ?
Cd1 O1W 2.255(3) . ?
Cd1 N7' 2.407(4) . ?
Cd1 N7' 2.407(4) 2 ?
Cd1 N7 2.412(4) . ?
Cd1 N7 2.412(4) 2 ?
O2 C16' 1.406(6) . ?
O2 N6' 1.434(4) . ?
O6 C17 1.433(7) . ?
O1 C16 1.419(6) . ?
O1 N6 1.434(5) . ?
O3 N10 1.251(5) . ?
O5 N10 1.257(5) . ?
N1 C2 1.358(5) . ?
N1 C6 1.395(5) . ?
N7' C8' 1.322(6) . ?
N7' C5' 1.396(5) . ?
C2 N3 1.294(6) . ?
N9 C8 1.365(5) . ?
N9 C4 1.373(5) . ?
N9 C9 1.475(5) . ?
N9' C8' 1.348(5) . ?
N9' C4' 1.378(5) . ?
N9' C9' 1.474(5) . ?
N1' C2' 1.358(5) . ?
N1' C6' 1.383(5) . ?
N3' C2' 1.304(6) . ?
N3' C4' 1.378(5) . ?
N6' C6' 1.299(5) . ?
N7 C8 1.338(5) . ?
N7 C5 1.402(5) . ?
N10 O4 1.248(5) . ?
N6 C6 1.283(5) . ?
N3 C4 1.372(5) . ?
C4' C5' 1.356(6) . ?
C5' C6' 1.440(6) . ?
C10' C11' 1.380(6) . ?
C10' C15' 1.394(6) . ?
C10' C9' 1.512(6) . ?
C11' C12' 1.396(6) . ?
C10 C11 1.392(6) . ?
C10 C15 1.390(6) . ?
C10 C9 1.514(6) . ?
C5 C4 1.366(6) . ?
C5 C6 1.438(6) . ?
C14 C13 1.377(7) . ?
C14 C15 1.391(6) . ?
C12 C13 1.385(7) . ?
C12 C11 1.392(6) . ?
C12' C13' 1.382(7) . ?
C13' C14' 1.388(7) . ?
C15' C14' 1.388(6) . ?

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
O1W Cd1 O1W 180.0 2 . ?
O1W Cd1 N7' 84.84(12) 2 . ?
O1W Cd1 N7' 95.16(12) . . ?
O1W Cd1 N7' 95.16(12) 2 2 ?
O1W Cd1 N7' 84.84(12) . 2 ?
N7' Cd1 N7' 180.0(2) . 2 ?
O1W Cd1 N7 93.37(11) 2 . ?
O1W Cd1 N7 86.63(11) . . ?
N7' Cd1 N7 92.84(12) . . ?
N7' Cd1 N7 87.16(12) 2 . ?
O1W Cd1 N7 86.63(11) 2 2 ?
O1W Cd1 N7 93.37(11) . 2 ?
N7' Cd1 N7 87.16(12) . 2 ?
N7' Cd1 N7 92.84(12) 2 2 ?
N7 Cd1 N7 180.0(2) . 2 ?
C16' O2 N6' 108.3(3) . . ?
C16 O1 N6 107.9(3) . . ?
C2 N1 C6 124.9(4) . . ?
C8' N7' C5' 104.3(4) . . ?
C8' N7' Cd1 118.8(3) . . ?
C5' N7' Cd1 136.3(3) . . ?
N3 C2 N1 125.8(4) . . ?
C8 N9 C4 106.6(3) . . ?
C8 N9 C9 127.3(4) . . ?
C4 N9 C9 125.9(3) . . ?
C8' N9' C4' 106.5(3) . . ?
C8' N9' C9' 128.6(4) . . ?
C4' N9' C9' 124.7(3) . . ?
C2' N1' C6' 124.5(4) . . ?
C2' N3' C4' 110.8(4) . . ?
C6' N6' O2 107.7(3) . . ?
C8 N7 C5 104.1(3) . . ?
C8 N7 Cd1 118.3(3) . . ?
C5 N7 Cd1 137.2(3) . . ?
O4 N10 O3 120.6(4) . . ?
O4 N10 O5 120.1(4) . . ?
O3 N10 O5 119.2(4) . . ?
C6 N6 O1 109.3(3) . . ?
C2 N3 C4 111.4(4) . . ?
C5' C4' N3' 129.1(4) . . ?
C5' C4' N9' 106.6(4) . . ?
N3' C4' N9' 124.3(4) . . ?
C4' C5' N7' 109.9(4) . . ?
C4' C5' C6' 117.8(4) . . ?
N7' C5' C6' 132.3(4) . . ?
C11' C10' C15' 120.3(4) . . ?
C11' C10' C9' 118.5(4) . . ?
C15' C10' C9' 121.0(4) . . ?
C10' C11' C12' 120.1(4) . . ?
C11 C10 C15 118.7(4) . . ?
C11 C10 C9 120.2(4) . . ?
C15 C10 C9 121.0(4) . . ?
N7 C8 N9 112.3(4) . . ?
N3' C2' N1' 125.7(4) . . ?
N9 C9 C10 113.6(4) . . ?
C4 C5 N7 110.0(4) . . ?
C4 C5 C6 118.9(4) . . ?
N7 C5 C6 131.1(4) . . ?
C5 C4 N9 106.9(4) . . ?
C5 C4 N3 128.2(4) . . ?
N9 C4 N3 124.9(4) . . ?
C13 C14 C15 119.8(5) . . ?
C14 C15 C10 120.8(4) . . ?
N6 C6 N1 123.9(4) . . ?
N6 C6 C5 125.3(4) . . ?
N1 C6 C5 110.8(4) . . ?
C13 C12 C11 119.6(4) . . ?
N7' C8' N9' 112.8(4) . . ?
N9' C9' C10' 114.4(3) . . ?
C10 C11 C12 120.6(4) . . ?
C14 C13 C12 120.5(4) . . ?
N6' C6' N1' 123.7(4) . . ?
N6' C6' C5' 124.3(4) . . ?
N1' C6' C5' 112.0(4) . . ?
C13' C12' C11' 119.6(4) . . ?
C12' C13' C14' 120.4(4) . . ?
C14' C15' C10' 119.5(4) . . ?
C15' C14' C13' 120.1(4) . . ?

_diffrn_measured_fraction_theta_max 0.942
_diffrn_reflns_theta_full        28.38
_diffrn_measured_fraction_theta_full 0.942
_refine_diff_density_max         1.902
_refine_diff_density_min         -3.108
_refine_diff_density_rms         0.209
_database_code_depnum_ccdc_archive 'CCDC 946757'
#######################################################################
#
#                 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_15apram

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H13 Cd0.50 Cl1.50 N5 O2.50'
_chemical_formula_weight         388.66

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'
Cl Cl 0.1484 0.1585 '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           Triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   10.1883(6)
_cell_length_b                   10.9694(7)
_cell_length_c                   15.1248(9)
_cell_angle_alpha                70.4550(10)
_cell_angle_beta                 75.2480(10)
_cell_angle_gamma                89.5710(10)
_cell_volume                     1534.82(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5278
_cell_measurement_theta_min      4.1
_cell_measurement_theta_max      25.0

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             782
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.7979
_exptl_absorpt_correction_T_max  0.8366
_exptl_absorpt_process_details   '(North et al., 1968)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(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            7936
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.09
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5278
_reflns_number_gt                4483
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.1013P)²+4.5694P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5278
_refine_ls_number_parameters     401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1727
_refine_ls_wR_factor_gt          0.1575
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.88326(4) 0.51667(4) 0.61598(3) 0.01962(18) Uani 1 1 d . . .
Cl1 Cl 0.91749(15) 0.42273(15) 0.78549(10) 0.0253(3) Uani 1 1 d . . .
Cl2 Cl 0.66677(14) 0.62736(14) 0.65368(11) 0.0246(3) Uani 1 1 d . . .
N7 N 0.7403(5) 0.3250(4) 0.6475(3) 0.0190(10) Uiso 1 1 d . . .
N1' N 1.1325(5) 1.0061(5) 0.3642(4) 0.0234(11) Uani 1 1 d . . .
H1' H 1.1233 1.0501 0.3076 0.028 Uiso 1 1 calc R . .
O1 O 0.6228(4) 0.4854(4) 0.3655(3) 0.0299(10) Uani 1 1 d . . .
N3' N 1.2462(5) 1.0061(5) 0.4819(4) 0.0241(11) Uani 1 1 d . . .
N9' N 1.1802(5) 0.8097(5) 0.6234(4) 0.0227(11) Uani 1 1 d . . .
N9 N 0.6207(5) 0.1374(5) 0.7467(4) 0.0219(11) Uani 1 1 d . . .
O1' O 0.9792(4) 0.9328(4) 0.2825(3) 0.0267(10) Uani 1 1 d . . .
Cl3 Cl 0.9112(4) 0.5795(4) 0.4467(3) 0.1119(11) Uani 1 1 d . . .
N6' N 0.9744(5) 0.8413(5) 0.3771(3) 0.0215(11) Uani 1 1 d . . .
N1 N 0.5100(5) 0.2881(5) 0.5026(4) 0.0215(11) Uani 1 1 d . . .
H1 H 0.4834 0.3215 0.4506 0.026 Uiso 1 1 calc R . .
C11 C 0.4299(6) 0.0336(6) 0.8940(4) 0.0207(12) Uani 1 1 d . . .
C6' C 1.0558(6) 0.8873(6) 0.4136(4) 0.0231(13) Uani 1 1 d . . .
N3 N 0.4704(5) 0.1110(5) 0.6514(4) 0.0239(11) Uani 1 1 d . . .
N6 N 0.6787(5) 0.4625(5) 0.4459(4) 0.0251(11) Uani 1 1 d . . .
C8 C 0.7214(6) 0.2288(5) 0.7317(4) 0.0202(12) Uani 1 1 d . . .
H8 H 0.7717 0.2240 0.7760 0.024 Uiso 1 1 calc R . .
C2' C 1.2214(6) 1.0584(6) 0.3986(5) 0.0256(13) Uani 1 1 d . . .
H2' H 1.2679 1.1383 0.3585 0.031 Uiso 1 1 calc R . .
C6 C 0.6161(5) 0.3552(6) 0.5142(4) 0.0200(12) Uani 1 1 d . . .
C5' C 1.0816(6) 0.8233(6) 0.5063(4) 0.0201(12) Uani 1 1 d . . .
C2 C 0.4456(6) 0.1732(6) 0.5680(4) 0.0250(13) Uani 1 1 d . . .
H2 H 0.3778 0.1354 0.5520 0.030 Uiso 1 1 calc R . .
C4' C 1.1727(6) 0.8887(6) 0.5326(4) 0.0208(12) Uani 1 1 d . . .
C9 C 0.6876(6) 0.5976(6) 0.2887(5) 0.0292(14) Uani 1 1 d . . .
H9A H 0.6486 0.6111 0.2351 0.044 Uiso 1 1 calc R . .
H9B H 0.7831 0.5874 0.2684 0.044 Uiso 1 1 calc R . .
H9C H 0.6756 0.6710 0.3101 0.044 Uiso 1 1 calc R . .
C15' C 1.0888(7) 0.6698(7) 0.9440(5) 0.0326(15) Uani 1 1 d . . .
H15' H 1.0105 0.6751 0.9898 0.039 Uiso 1 1 calc R . .
C4 C 0.5715(6) 0.1785(6) 0.6657(4) 0.0223(13) Uani 1 1 d . . .
C16' C 1.1169(6) 0.7554(6) 0.8508(5) 0.0261(13) Uani 1 1 d . . .
H16' H 1.0577 0.8185 0.8334 0.031 Uiso 1 1 calc R . .
C10 C 0.5689(6) 0.0216(6) 0.8328(4) 0.0253(13) Uani 1 1 d . . .
H10A H 0.6328 0.0055 0.8725 0.030 Uiso 1 1 calc R . .
H10B H 0.5637 -0.0525 0.8121 0.030 Uiso 1 1 calc R . .
C10' C 1.2652(6) 0.8429(6) 0.6793(4) 0.0260(14) Uani 1 1 d . . .
H10C H 1.2494 0.9296 0.6807 0.031 Uiso 1 1 calc R . .
H10D H 1.3606 0.8429 0.6469 0.031 Uiso 1 1 calc R . .
C8' C 1.0952(6) 0.7020(6) 0.6481(4) 0.0215(12) Uani 1 1 d . . .
H8' H 1.0817 0.6329 0.7064 0.026 Uiso 1 1 calc R . .
C16 C 0.3363(6) -0.0750(6) 0.9420(4) 0.0274(14) Uani 1 1 d . . .
H16 H 0.3578 -0.1541 0.9344 0.033 Uiso 1 1 calc R . .
C13' C 1.2891(9) 0.5671(7) 0.9034(6) 0.0456(19) Uani 1 1 d . . .
H13' H 1.3473 0.5032 0.9212 0.055 Uiso 1 1 calc R . .
C9' C 0.8971(6) 0.8777(6) 0.2393(5) 0.0256(13) Uani 1 1 d . . .
H9'1 H 0.8997 0.9375 0.1757 0.038 Uiso 1 1 calc R . .
H9'2 H 0.8049 0.8603 0.2793 0.038 Uiso 1 1 calc R . .
H9'3 H 0.9318 0.7981 0.2338 0.038 Uiso 1 1 calc R . .
N7' N 1.0331(5) 0.7062(5) 0.5793(3) 0.0192(10) Uani 1 1 d . . .
C5 C 0.6459(5) 0.2934(5) 0.6049(4) 0.0174(11) Uani 1 1 d . . .
C11' C 1.2341(6) 0.7484(6) 0.7818(5) 0.0262(14) Uani 1 1 d . . .
C15 C 0.2102(7) -0.0649(7) 1.0016(5) 0.0318(15) Uani 1 1 d . . .
H15 H 0.1488 -0.1380 1.0351 0.038 Uiso 1 1 calc R . .
C13 C 0.2696(7) 0.1614(7) 0.9644(5) 0.0317(15) Uani 1 1 d . . .
H13 H 0.2475 0.2404 0.9718 0.038 Uiso 1 1 calc R . .
C12 C 0.3966(6) 0.1508(6) 0.9066(5) 0.0296(14) Uani 1 1 d . . .
H12 H 0.4597 0.2229 0.8761 0.036 Uiso 1 1 calc R . .
C14 C 0.1763(7) 0.0527(7) 1.0110(5) 0.0362(16) Uani 1 1 d . . .
H14 H 0.0907 0.0595 1.0487 0.043 Uiso 1 1 calc R . .
C12' C 1.3197(7) 0.6520(7) 0.8090(5) 0.0358(16) Uani 1 1 d . . .
H12' H 1.3975 0.6448 0.7635 0.043 Uiso 1 1 calc R . .
C14' C 1.1763(8) 0.5746(7) 0.9710(5) 0.0391(17) Uani 1 1 d . . .
H14' H 1.1574 0.5169 1.0347 0.047 Uiso 1 1 calc R . .
O2W O 1.1838(5) 1.2393(6) 0.1946(4) 0.0511(14) Uani 1 1 d . . .
O3W O 1.5971(5) 0.4333(7) 0.8720(4) 0.0578(16) Uani 1 1 d . . .
O1W O 1.4283(7) 0.3281(7) 1.0690(5) 0.076(2) Uani 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 Cl3 2.359(4) . ?
Cd1 N7 2.407(5) . ?
Cd1 N7' 2.409(5) . ?
Cd1 Cl3 2.453(4) 2_766 ?
Cd1 Cl1 2.5375(14) . ?
Cd1 Cl2 2.5391(15) . ?
N7 C8 1.323(7) . ?
N7 C5 1.390(7) . ?
N1' C2' 1.367(8) . ?
N1' C6' 1.391(7) . ?
O1 C9 1.402(7) . ?
O1 N6 1.419(6) . ?
N3' C2' 1.287(8) . ?
N3' C4' 1.367(7) . ?
N9' C8' 1.356(7) . ?
N9' C4' 1.377(8) . ?
N9' C10' 1.477(7) . ?
N9 C8 1.361(7) . ?
N9 C4 1.376(8) . ?
N9 C10 1.463(7) . ?
O1' C9' 1.429(7) . ?
O1' N6' 1.435(6) . ?
Cl3 Cd1 2.453(4) 2_766 ?
N6' C6' 1.295(7) . ?
N1 C2 1.358(8) . ?
N1 C6 1.392(7) . ?
C11 C12 1.388(9) . ?
C11 C16 1.394(8) . ?
C11 C10 1.514(8) . ?
C6' C5' 1.432(8) . ?
N3 C2 1.305(8) . ?
N3 C4 1.373(7) . ?
N6 C6 1.311(8) . ?
C6 C5 1.421(8) . ?
C5' N7' 1.378(7) . ?
C5' C4' 1.388(8) . ?
C15' C16' 1.365(9) . ?
C15' C14' 1.392(10) . ?
C4 C5 1.376(8) . ?
C16' C11' 1.393(9) . ?
C10' C11' 1.502(9) . ?
C8' N7' 1.337(7) . ?
C16 C15 1.397(9) . ?
C13' C14' 1.352(11) . ?
C13' C12' 1.376(10) . ?
C11' C12' 1.388(9) . ?
C15 C14 1.377(10) . ?
C13 C12 1.393(9) . ?
C13 C14 1.391(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
Cl3 Cd1 N7 92.04(15) . . ?
Cl3 Cd1 N7' 86.43(15) . . ?
N7 Cd1 N7' 177.64(15) . . ?
Cl3 Cd1 Cl3 74.40(16) . 2_766 ?
N7 Cd1 Cl3 91.97(14) . 2_766 ?
N7' Cd1 Cl3 85.90(15) . 2_766 ?
Cl3 Cd1 Cl1 163.66(11) . . ?
N7 Cd1 Cl1 89.89(11) . . ?
N7' Cd1 Cl1 91.08(12) . . ?
Cl3 Cd1 Cl1 89.32(10) 2_766 . ?
Cl3 Cd1 Cl2 96.62(11) . . ?
N7 Cd1 Cl2 87.49(11) . . ?
N7' Cd1 Cl2 94.46(12) . . ?
Cl3 Cd1 Cl2 170.98(10) 2_766 . ?
Cl1 Cd1 Cl2 99.68(5) . . ?
C8 N7 C5 104.6(5) . . ?
C8 N7 Cd1 119.4(4) . . ?
C5 N7 Cd1 134.9(4) . . ?
C2' N1' C6' 125.1(5) . . ?
C9 O1 N6 110.8(4) . . ?
C2' N3' C4' 111.2(5) . . ?
C8' N9' C4' 106.5(5) . . ?
C8' N9' C10' 129.2(5) . . ?
C4' N9' C10' 124.3(5) . . ?
C8 N9 C4 106.2(5) . . ?
C8 N9 C10 127.7(5) . . ?
C4 N9 C10 126.0(5) . . ?
C9' O1' N6' 108.3(4) . . ?
Cd1 Cl3 Cd1 105.60(16) . 2_766 ?
C6' N6' O1' 108.4(4) . . ?
C2 N1 C6 124.2(5) . . ?
C12 C11 C16 119.3(6) . . ?
C12 C11 C10 120.6(5) . . ?
C16 C11 C10 120.0(6) . . ?
N6' C6' N1' 122.6(5) . . ?
N6' C6' C5' 125.5(5) . . ?
N1' C6' C5' 111.9(5) . . ?
C2 N3 C4 110.6(5) . . ?
C6 N6 O1 107.9(4) . . ?
N7 C8 N9 112.9(5) . . ?
N3' C2' N1' 125.4(6) . . ?
N6 C6 N1 121.3(5) . . ?
N6 C6 C5 126.3(5) . . ?
N1 C6 C5 112.4(5) . . ?
N7' C5' C4' 109.8(5) . . ?
N7' C5' C6' 133.4(5) . . ?
C4' C5' C6' 116.8(5) . . ?
N3 C2 N1 125.9(5) . . ?
N3' C4' N9' 124.2(5) . . ?
N3' C4' C5' 129.6(5) . . ?
N9' C4' C5' 106.3(5) . . ?
C16' C15' C14' 120.6(6) . . ?
N3 C4 C5 129.1(5) . . ?
N3 C4 N9 124.3(5) . . ?
C5 C4 N9 106.5(5) . . ?
C15' C16' C11' 120.1(6) . . ?
N9 C10 C11 113.1(5) . . ?
N9' C10' C11' 111.7(5) . . ?
N7' C8' N9' 112.6(5) . . ?
C11 C16 C15 119.9(6) . . ?
C14' C13' C12' 121.5(7) . . ?
C8' N7' C5' 104.8(5) . . ?
C8' N7' Cd1 114.8(4) . . ?
C5' N7' Cd1 140.3(4) . . ?
C4 C5 N7 109.8(5) . . ?
C4 C5 C6 117.6(5) . . ?
N7 C5 C6 132.6(5) . . ?
C12' C11' C16' 118.9(6) . . ?
C12' C11' C10' 121.0(6) . . ?
C16' C11' C10' 120.1(6) . . ?
C14 C15 C16 120.3(6) . . ?
C12 C13 C14 119.5(6) . . ?
C11 C12 C13 120.7(6) . . ?
C15 C14 C13 120.2(6) . . ?
C13' C12' C11' 119.8(7) . . ?
C13' C14' C15' 119.1(6) . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         1.267
_refine_diff_density_min         -1.705
_refine_diff_density_rms         0.164
_database_code_depnum_ccdc_archive 'CCDC 946758'
#######################################################################
#
#                 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_complex4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H38 Cd N10 O8'
_chemical_formula_weight         791.11

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           Triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   9.8188(12)
_cell_length_b                   11.2793(13)
_cell_length_c                   16.186(2)
_cell_angle_alpha                109.391(3)
_cell_angle_beta                 92.323(2)
_cell_angle_gamma                97.053(2)
_cell_volume                     1671.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5755
_cell_measurement_theta_min      4.1
_cell_measurement_theta_max      25.0

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             812
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.8577
_exptl_absorpt_correction_T_max  0.8754
_exptl_absorpt_process_details   '(North et al., 1968)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(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            8746
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.09
_diffrn_reflns_theta_max         25.03
_reflns_number_total             5755
_reflns_number_gt                5089
_reflns_threshold_expression     >2sigma(I)

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

_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           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0564P)²+3.9624P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5755
_refine_ls_number_parameters     459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1288
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_restrained_S_all      1.188
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.32566(3) 0.26720(3) 0.661599(19) 0.015 Uani 1 1 d . . .
O3 O 0.3760(3) 0.1376(3) 0.76150(19) 0.019 Uani 1 1 d . . .
O2 O 0.3753(3) 0.0596(3) 0.61749(19) 0.017 Uani 1 1 d . . .
O4 O 0.3878(3) 0.4339(3) 0.79362(19) 0.020 Uani 1 1 d . . .
C2' C -0.2959(5) 0.0370(4) 0.5985(3) 0.020 Uani 1 1 d . . .
H2' H -0.3848 -0.0052 0.5788 0.024 Uiso 1 1 calc R . .
O1 O 0.4564(3) 0.3474(3) 0.36123(19) 0.019 Uani 1 1 d . . .
O6 O 0.2621(4) 0.0576(4) 0.8900(2) 0.031 Uani 1 1 d . . .
H6 H 0.3010 0.0912 0.8578 0.047 Uiso 1 1 calc R . .
O5 O 0.2845(3) 0.4876(3) 0.6915(2) 0.020 Uani 1 1 d . . .
O1' O -0.1087(3) 0.1406(3) 0.4221(2) 0.025 Uani 1 1 d . . .
C12' C -0.3911(5) 0.3175(4) 0.9254(3) 0.023 Uani 1 1 d . . .
H12' H -0.4834 0.3129 0.9076 0.027 Uiso 1 1 calc R . .
O1W O 0.2592(3) 0.2239(3) 0.5194(2) 0.024 Uani 1 1 d . . .
C21 C 0.3615(6) 0.0188(5) 0.9381(4) 0.036 Uani 1 1 d . . .
H21A H 0.4246 0.0917 0.9735 0.054 Uiso 1 1 calc R . .
H21B H 0.4111 -0.0403 0.8979 0.054 Uiso 1 1 calc R . .
H21C H 0.3158 -0.0212 0.9754 0.054 Uiso 1 1 calc R . .
N9 N 0.7760(4) 0.3975(3) 0.6817(2) 0.014 Uani 1 1 d . . .
N1 N 0.6927(3) 0.4247(3) 0.4478(2) 0.014 Uani 1 1 d . . .
H1 H 0.6766 0.4296 0.3964 0.017 Uiso 1 1 calc R . .
N1' N -0.2225(3) 0.0757(3) 0.5404(2) 0.014 Uani 1 1 d . . .
H1' H -0.2632 0.0623 0.4894 0.017 Uiso 1 1 calc R . .
N9' N -0.0441(4) 0.1444(3) 0.7780(2) 0.016 Uani 1 1 d . . .
N3 N 0.8654(3) 0.4661(3) 0.5637(2) 0.015 Uani 1 1 d . . .
N6 N 0.4611(4) 0.3300(3) 0.4450(2) 0.015 Uani 1 1 d . . .
C10' C -0.1784(4) 0.2288(4) 0.9067(3) 0.018 Uani 1 1 d . . .
N7' N 0.0962(3) 0.2048(3) 0.6902(2) 0.012 Uani 1 1 d . . .
N7 N 0.5551(3) 0.3265(3) 0.6285(2) 0.014 Uani 1 1 d . . .
C14' C -0.1880(5) 0.4297(4) 1.0211(3) 0.023 Uani 1 1 d . . .
H14' H -0.1447 0.4995 1.0676 0.028 Uiso 1 1 calc R . .
C17 C 0.3848(4) 0.0467(4) 0.6925(3) 0.016 Uani 1 1 d . . .
N6' N -0.0200(4) 0.1719(4) 0.5007(2) 0.019 Uani 1 1 d . . .
C19 C 0.3507(4) 0.5171(4) 0.7655(3) 0.018 Uani 1 1 d . . .
C18 C 0.4089(5) -0.0801(4) 0.6977(3) 0.021 Uani 1 1 d . . .
H18A H 0.3759 -0.1458 0.6429 0.032 Uiso 1 1 calc R . .
H18B H 0.3605 -0.0957 0.7443 0.032 Uiso 1 1 calc R . .
H18C H 0.5057 -0.0795 0.7093 0.032 Uiso 1 1 calc R . .
C8 C 0.6487(4) 0.3467(4) 0.6949(3) 0.016 Uani 1 1 d . . .
H8 H 0.6295 0.3280 0.7454 0.019 Uiso 1 1 calc R . .
N3' N -0.2532(4) 0.0537(3) 0.6792(2) 0.018 Uani 1 1 d . . .
C16' C -0.0320(5) 0.1798(5) 0.3597(3) 0.026 Uani 1 1 d . . .
H16A H -0.0045 0.2701 0.3825 0.039 Uiso 1 1 calc R . .
H16B H -0.0886 0.1574 0.3055 0.039 Uiso 1 1 calc R . .
H16C H 0.0483 0.1380 0.3494 0.039 Uiso 1 1 calc R . .
C5' C -0.0321(4) 0.1520(4) 0.6448(3) 0.014 Uani 1 1 d . . .
C5 C 0.6263(4) 0.3684(4) 0.5689(3) 0.015 Uani 1 1 d . . .
C13 C 0.8975(5) 0.8264(4) 0.9173(3) 0.024 Uani 1 1 d . . .
H13 H 0.8968 0.9093 0.9546 0.028 Uiso 1 1 calc R . .
C13' C -0.3266(5) 0.4208(4) 0.9964(3) 0.021 Uani 1 1 d . . .
H13' H -0.3768 0.4838 1.0270 0.025 Uiso 1 1 calc R . .
C11 C 0.7969(4) 0.6067(4) 0.8655(3) 0.019 Uani 1 1 d . . .
H11 H 0.7292 0.5425 0.8673 0.022 Uiso 1 1 calc R . .
C4 C 0.7620(4) 0.4131(4) 0.6012(3) 0.013 Uani 1 1 d . . .
C9 C 0.8975(4) 0.4424(4) 0.7455(3) 0.016 Uani 1 1 d . . .
H9A H 0.9799 0.4375 0.7142 0.019 Uiso 1 1 calc R . .
H9B H 0.8991 0.3874 0.7804 0.019 Uiso 1 1 calc R . .
C15 C 0.9981(4) 0.6759(4) 0.8024(3) 0.020 Uani 1 1 d . . .
H15 H 1.0650 0.6582 0.7628 0.024 Uiso 1 1 calc R . .
C16 C 0.3258(4) 0.2864(4) 0.3157(3) 0.016 Uani 1 1 d . . .
H16D H 0.3150 0.1980 0.3093 0.025 Uiso 1 1 calc R . .
H16E H 0.3204 0.2950 0.2587 0.025 Uiso 1 1 calc R . .
H16F H 0.2541 0.3252 0.3485 0.025 Uiso 1 1 calc R . .
C4' C -0.1190(4) 0.1140(4) 0.6990(3) 0.016 Uani 1 1 d . . .
C10 C 0.8981(4) 0.5781(4) 0.8060(3) 0.017 Uani 1 1 d . . .
C6 C 0.5846(4) 0.3730(4) 0.4843(3) 0.015 Uani 1 1 d . . .
C11' C -0.3171(5) 0.2217(5) 0.8816(3) 0.021 Uani 1 1 d . . .
H11' H -0.3607 0.1521 0.8351 0.025 Uiso 1 1 calc R . .
C15' C -0.1142(4) 0.3349(4) 0.9768(3) 0.019 Uani 1 1 d . . .
H15' H -0.0210 0.3414 0.9936 0.023 Uiso 1 1 calc R . .
C12 C 0.7972(5) 0.7288(4) 0.9210(3) 0.022 Uani 1 1 d . . .
H12 H 0.7309 0.7468 0.9611 0.026 Uiso 1 1 calc R . .
C6' C -0.0855(4) 0.1357(4) 0.5571(3) 0.015 Uani 1 1 d . . .
C20 C 0.3856(5) 0.6554(4) 0.8199(3) 0.023 Uani 1 1 d . . .
H20A H 0.4045 0.7041 0.7819 0.034 Uiso 1 1 calc R . .
H20B H 0.4652 0.6675 0.8597 0.034 Uiso 1 1 calc R . .
H20C H 0.3092 0.6831 0.8526 0.034 Uiso 1 1 calc R . .
C2 C 0.8209(4) 0.4677(4) 0.4880(3) 0.016 Uani 1 1 d . . .
H2 H 0.8841 0.5022 0.4580 0.019 Uiso 1 1 calc R . .
C8' C 0.0829(4) 0.1979(4) 0.7695(3) 0.016 Uani 1 1 d . . .
H8' H 0.1535 0.2268 0.8146 0.020 Uiso 1 1 calc R . .
C9' C -0.0955(5) 0.1261(4) 0.8584(3) 0.019 Uani 1 1 d . . .
H9C H -0.0178 0.1260 0.8974 0.023 Uiso 1 1 calc R . .
H9D H -0.1526 0.0439 0.8423 0.023 Uiso 1 1 calc R . .
C14 C 0.9968(5) 0.8004(4) 0.8590(3) 0.024 Uani 1 1 d . . .
H14 H 1.0632 0.8656 0.8571 0.028 Uiso 1 1 calc R . .
H1W H 0.2832 0.2658 0.4846 0.078 Uiso 1 1 d R . .
H2W H 0.1968 0.1647 0.4912 2.000 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 O1W 2.240(3) . ?
Cd1 O4 2.328(3) . ?
Cd1 O2 2.330(3) . ?
Cd1 N7' 2.387(3) . ?
Cd1 N7 2.403(3) . ?
Cd1 O5 2.457(3) . ?
Cd1 O3 2.585(3) . ?
Cd1 C19 2.736(4) . ?
O3 C17 1.255(5) . ?
O2 C17 1.271(5) . ?
O4 C19 1.255(5) . ?
C2' N3' 1.300(6) . ?
C2' N1' 1.359(6) . ?
O1 C16 1.425(5) . ?
O1 N6 1.433(4) . ?
O6 C21 1.421(6) . ?
O5 C19 1.259(5) . ?
O1' N6' 1.428(5) . ?
O1' C16' 1.434(5) . ?
C12' C11' 1.386(6) . ?
C12' C13' 1.396(6) . ?
N9 C8 1.365(5) . ?
N9 C4 1.375(5) . ?
N9 C9 1.466(5) . ?
N1 C2 1.349(5) . ?
N1 C6 1.395(5) . ?
N1' C6' 1.401(5) . ?
N9' C8' 1.350(6) . ?
N9' C4' 1.367(6) . ?
N9' C9' 1.482(5) . ?
N3 C2 1.290(6) . ?
N3 C4 1.378(5) . ?
N6 C6 1.303(6) . ?
C10' C11' 1.391(6) . ?
C10' C15' 1.405(6) . ?
C10' C9' 1.516(6) . ?
N7' C8' 1.322(6) . ?
N7' C5' 1.390(5) . ?
N7 C8 1.326(5) . ?
N7 C5 1.384(5) . ?
C14' C15' 1.381(7) . ?
C14' C13' 1.385(7) . ?
C17 C18 1.507(6) . ?
N6' C6' 1.282(6) . ?
C19 C20 1.503(6) . ?
N3' C4' 1.379(5) . ?
C5' C4' 1.379(6) . ?
C5' C6' 1.438(6) . ?
C5 C4 1.381(6) . ?
C5 C6 1.433(6) . ?
C13 C14 1.374(7) . ?
C13 C12 1.403(7) . ?
C11 C12 1.371(6) . ?
C11 C10 1.403(6) . ?
C9 C10 1.518(6) . ?
C15 C14 1.401(7) . ?
C15 C10 1.401(6) . ?

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
O1W Cd1 O4 142.76(12) . . ?
O1W Cd1 O2 85.26(12) . . ?
O4 Cd1 O2 129.99(11) . . ?
O1W Cd1 N7' 91.13(11) . . ?
O4 Cd1 N7' 97.66(11) . . ?
O2 Cd1 N7' 92.76(11) . . ?
O1W Cd1 N7 87.37(11) . . ?
O4 Cd1 N7 83.91(11) . . ?
O2 Cd1 N7 86.50(11) . . ?
N7' Cd1 N7 178.38(11) . . ?
O1W Cd1 O5 89.35(11) . . ?
O4 Cd1 O5 54.43(10) . . ?
O2 Cd1 O5 173.03(10) . . ?
N7' Cd1 O5 91.76(11) . . ?
N7 Cd1 O5 88.84(11) . . ?
O1W Cd1 O3 136.30(11) . . ?
O4 Cd1 O3 80.93(10) . . ?
O2 Cd1 O3 52.89(10) . . ?
N7' Cd1 O3 80.25(11) . . ?
N7 Cd1 O3 100.41(11) . . ?
O5 Cd1 O3 133.31(10) . . ?
O1W Cd1 C19 115.87(13) . . ?
O4 Cd1 C19 27.19(12) . . ?
O2 Cd1 C19 156.15(12) . . ?
N7' Cd1 C19 97.48(12) . . ?
N7 Cd1 C19 83.74(12) . . ?
O5 Cd1 C19 27.40(12) . . ?
O3 Cd1 C19 107.74(11) . . ?
C17 O3 Cd1 87.1(3) . . ?
C17 O2 Cd1 98.6(3) . . ?
C19 O4 Cd1 94.8(3) . . ?
N3' C2' N1' 125.9(4) . . ?
C16 O1 N6 107.6(3) . . ?
C19 O5 Cd1 88.7(3) . . ?
N6' O1' C16' 107.8(3) . . ?
C11' C12' C13' 119.8(4) . . ?
C8 N9 C4 105.9(3) . . ?
C8 N9 C9 126.7(4) . . ?
C4 N9 C9 126.8(4) . . ?
C2 N1 C6 124.0(4) . . ?
C2' N1' C6' 125.0(4) . . ?
C8' N9' C4' 107.0(4) . . ?
C8' N9' C9' 127.0(4) . . ?
C4' N9' C9' 126.0(4) . . ?
C2 N3 C4 110.6(4) . . ?
C6 N6 O1 108.9(3) . . ?
C11' C10' C15' 118.9(4) . . ?
C11' C10' C9' 121.2(4) . . ?
C15' C10' C9' 119.9(4) . . ?
C8' N7' C5' 104.5(3) . . ?
C8' N7' Cd1 115.2(3) . . ?
C5' N7' Cd1 139.4(3) . . ?
C8 N7 C5 104.1(3) . . ?
C8 N7 Cd1 112.8(3) . . ?
C5 N7 Cd1 142.0(3) . . ?
C15' C14' C13' 120.0(4) . . ?
O3 C17 O2 121.3(4) . . ?
O3 C17 C18 120.0(4) . . ?
O2 C17 C18 118.8(4) . . ?
C6' N6' O1' 109.0(3) . . ?
O4 C19 O5 121.3(4) . . ?
O4 C19 C20 120.3(4) . . ?
O5 C19 C20 118.4(4) . . ?
O4 C19 Cd1 58.0(2) . . ?
O5 C19 Cd1 63.9(2) . . ?
C20 C19 Cd1 171.9(3) . . ?
N7 C8 N9 113.3(4) . . ?
C2' N3' C4' 111.0(4) . . ?
C4' C5' N7' 109.7(4) . . ?
C4' C5' C6' 118.4(4) . . ?
N7' C5' C6' 131.9(4) . . ?
C4 C5 N7 110.3(4) . . ?
C4 C5 C6 117.5(4) . . ?
N7 C5 C6 132.2(4) . . ?
C14 C13 C12 120.4(4) . . ?
C14' C13' C12' 120.1(4) . . ?
C12 C11 C10 120.4(4) . . ?
N9 C4 N3 125.1(4) . . ?
N9 C4 C5 106.3(4) . . ?
N3 C4 C5 128.6(4) . . ?
N9 C9 C10 112.0(3) . . ?
C14 C15 C10 119.6(4) . . ?
N9' C4' C5' 106.1(4) . . ?
N9' C4' N3' 125.4(4) . . ?
C5' C4' N3' 128.5(4) . . ?
C15 C10 C11 119.5(4) . . ?
C15 C10 C9 120.6(4) . . ?
C11 C10 C9 119.9(4) . . ?
N6 C6 N1 124.0(4) . . ?
N6 C6 C5 123.8(4) . . ?
N1 C6 C5 112.1(4) . . ?
C12' C11' C10' 120.6(4) . . ?
C14' C15' C10' 120.6(4) . . ?
C11 C12 C13 120.0(4) . . ?
N6' C6' N1' 123.2(4) . . ?
N6' C6' C5' 125.8(4) . . ?
N1' C6' C5' 111.0(4) . . ?
N3 C2 N1 127.1(4) . . ?
N7' C8' N9' 112.8(4) . . ?
N9' C9' C10' 112.3(4) . . ?
C13 C14 C15 120.1(4) . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.180
_database_code_depnum_ccdc_archive 'CCDC 946759'
