# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2010


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Loeb, Stephen'
_publ_contact_author_email       loeb@uwindsor.ca

_publ_section_title              
;
Linking [2]rotaxane wheels to create
a new type of metal organic rotaxane framework
;
loop_
_publ_author_name
S.Loeb
D.Mercer
N.Vukotic

data_dm52
_database_code_depnum_ccdc_archive 'CCDC 795067'
#TrackingRef '- DM52.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H102 B2 F8 N6 O16'
_chemical_formula_weight         1769.46

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'
B B 0.0013 0.0007 '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'

_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                   12.403(3)
_cell_length_b                   13.676(3)
_cell_length_c                   14.347(4)
_cell_angle_alpha                101.628(4)
_cell_angle_beta                 101.186(4)
_cell_angle_gamma                106.532(4)
_cell_volume                     2201.8(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             930
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6498
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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_reflns_number            20669
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_sigmaI/netI    0.1455
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7715
_reflns_number_gt                4286
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL XP'
_computing_publication_material  'Bruker SHELXTL XCIF'

_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^)+(0.0288P)^2^+3.6748P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7715
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2129
_refine_ls_R_factor_gt           0.1312
_refine_ls_wR_factor_ref         0.2302
_refine_ls_wR_factor_gt          0.2013
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_restrained_S_all      1.204
_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
O1 O 0.2307(5) 1.2179(4) 0.4446(3) 0.0620(16) Uani 1 1 d . . .
O2 O 0.2687(4) 1.2576(3) 0.3078(3) 0.0424(12) Uani 1 1 d . . .
N1 N -0.0055(4) 1.0039(4) -0.3695(3) 0.0290(12) Uani 1 1 d . . .
C1 C 0.3038(6) 1.4357(6) 0.5442(5) 0.0469(19) Uani 1 1 d . . .
H1A H 0.2714 1.3864 0.5779 0.056 Uiso 1 1 calc R . .
C2 C 0.3426(7) 1.5437(6) 0.5902(6) 0.057(2) Uani 1 1 d . . .
C3 C 0.3314(8) 1.5827(7) 0.6929(6) 0.091(3) Uani 1 1 d . . .
H3A H 0.3617 1.6604 0.7138 0.136 Uiso 1 1 calc R . .
H3B H 0.3763 1.5552 0.7388 0.136 Uiso 1 1 calc R . .
H3C H 0.2491 1.5578 0.6929 0.136 Uiso 1 1 calc R . .
C4 C 0.3903(6) 1.6128(6) 0.5409(6) 0.058(2) Uani 1 1 d . . .
H4A H 0.4185 1.6866 0.5730 0.069 Uiso 1 1 calc R . .
C5 C 0.3996(6) 1.5794(6) 0.4449(7) 0.059(2) Uani 1 1 d . . .
C6 C 0.4517(8) 1.6563(6) 0.3915(6) 0.084(3) Uani 1 1 d . . .
H6A H 0.4514 1.6173 0.3260 0.126 Uiso 1 1 calc R . .
H6B H 0.5322 1.6987 0.4292 0.126 Uiso 1 1 calc R . .
H6C H 0.4058 1.7032 0.3841 0.126 Uiso 1 1 calc R . .
C7 C 0.3605(6) 1.4712(6) 0.3995(5) 0.0452(18) Uani 1 1 d . . .
H7A H 0.3667 1.4463 0.3347 0.054 Uiso 1 1 calc R . .
C8 C 0.3122(6) 1.3991(5) 0.4487(5) 0.0379(16) Uani 1 1 d . . .
C9 C 0.2657(6) 1.2829(5) 0.4019(5) 0.0394(17) Uani 1 1 d . . .
C10 C 0.2164(6) 1.1467(5) 0.2589(4) 0.0475(19) Uani 1 1 d . . .
H10A H 0.1462 1.1165 0.2806 0.057 Uiso 1 1 calc R . .
H10B H 0.2722 1.1098 0.2765 0.057 Uiso 1 1 calc R . .
C11 C 0.1827(6) 1.1296(5) 0.1479(5) 0.0374(17) Uani 1 1 d . . .
C12 C 0.1458(6) 1.2011(5) 0.1053(5) 0.0411(17) Uani 1 1 d . . .
H12A H 0.1442 1.2645 0.1460 0.049 Uiso 1 1 calc R . .
C13 C 0.1114(5) 1.1801(5) 0.0035(4) 0.0373(16) Uani 1 1 d . . .
H13A H 0.0870 1.2297 -0.0252 0.045 Uiso 1 1 calc R . .
C14 C 0.1123(5) 1.0878(5) -0.0568(4) 0.0319(15) Uani 1 1 d . . .
C15 C 0.1474(5) 1.0155(5) -0.0133(4) 0.0337(16) Uani 1 1 d . . .
H15A H 0.1463 0.9508 -0.0536 0.040 Uiso 1 1 calc R . .
C16 C 0.1838(5) 1.0377(5) 0.0891(4) 0.0364(16) Uani 1 1 d . . .
H16A H 0.2096 0.9890 0.1183 0.044 Uiso 1 1 calc R . .
C17 C 0.0721(5) 1.0619(5) -0.1669(4) 0.0282(14) Uani 1 1 d . . .
C18 C -0.0039(5) 1.1040(5) -0.2140(4) 0.0301(15) Uani 1 1 d . . .
H18A H -0.0306 1.1533 -0.1766 0.036 Uiso 1 1 calc R . .
C19 C -0.0411(5) 1.0744(5) -0.3157(4) 0.0334(16) Uani 1 1 d . . .
H19A H -0.0926 1.1044 -0.3481 0.040 Uiso 1 1 calc R . .
C20 C 0.0696(5) 0.9635(5) -0.3263(4) 0.0311(15) Uani 1 1 d . . .
H20A H 0.0947 0.9144 -0.3658 0.037 Uiso 1 1 calc R . .
C21 C 0.1112(5) 0.9917(5) -0.2256(4) 0.0325(15) Uani 1 1 d . . .
H21A H 0.1664 0.9637 -0.1956 0.039 Uiso 1 1 calc R . .
C22 C -0.0476(5) 0.9716(5) -0.4791(4) 0.0331(16) Uani 1 1 d . . .
H22A H -0.1185 0.9899 -0.5000 0.040 Uiso 1 1 calc R . .
H22B H -0.0679 0.8939 -0.5044 0.040 Uiso 1 1 calc R . .
O3 O 0.8451(5) 1.5495(4) -0.0581(4) 0.0636(16) Uani 1 1 d . . .
O4 O 0.5162(4) 1.6488(4) -0.0619(3) 0.0468(12) Uani 1 1 d . . .
O5 O 0.7251(4) 1.8040(3) 0.2994(3) 0.0368(11) Uani 1 1 d . . .
O6 O 0.7005(4) 2.0106(3) 0.3920(3) 0.0383(11) Uani 1 1 d . . .
O7 O 0.8873(4) 2.1881(3) 0.5058(3) 0.0373(11) Uani 1 1 d . . .
O8 O 0.8876(4) 1.7206(3) 0.3394(3) 0.0389(11) Uani 1 1 d . . .
N2 N 1.0454(7) 1.6523(7) -0.3072(6) 0.079(2) Uani 1 1 d . . .
N3 N 0.3439(6) 1.9288(6) -0.1072(5) 0.072(2) Uani 1 1 d . . .
C23 C 0.8181(5) 1.6839(5) 0.2436(5) 0.0349(16) Uani 1 1 d . . .
C24 C 0.8311(6) 1.6091(5) 0.1700(5) 0.0413(17) Uani 1 1 d . . .
H24A H 0.8906 1.5791 0.1845 0.050 Uiso 1 1 calc R . .
C25 C 0.7572(6) 1.5773(5) 0.0746(5) 0.0387(17) Uani 1 1 d . . .
C26 C 0.6718(6) 1.6228(5) 0.0526(5) 0.0379(17) Uani 1 1 d . . .
C27 C 0.6595(6) 1.6971(5) 0.1269(5) 0.0370(16) Uani 1 1 d . . .
H27A H 0.5994 1.7263 0.1122 0.044 Uiso 1 1 calc R . .
C28 C 0.7315(6) 1.7304(5) 0.2219(5) 0.0365(16) Uani 1 1 d . . .
C29 C 0.7755(7) 1.4963(6) -0.0024(5) 0.057(2) Uani 1 1 d . . .
H29A H 0.8155 1.4537 0.0295 0.069 Uiso 1 1 calc R . .
H29B H 0.6992 1.4479 -0.0469 0.069 Uiso 1 1 calc R . .
C30 C 0.8703(9) 1.4806(7) -0.1289(7) 0.085(3) Uani 1 1 d . . .
H30A H 0.7973 1.4252 -0.1719 0.102 Uiso 1 1 calc R . .
H30B H 0.9204 1.4455 -0.0965 0.102 Uiso 1 1 calc R . .
C31 C 0.9328(8) 1.5428(7) -0.1900(7) 0.060(2) Uani 1 1 d . . .
C32 C 1.0299(8) 1.6348(7) -0.1472(6) 0.066(2) Uani 1 1 d . . .
H32A H 1.0590 1.6621 -0.0775 0.080 Uiso 1 1 calc R . .
C33 C 1.0825(8) 1.6849(7) -0.2100(7) 0.073(3) Uani 1 1 d . . .
H33A H 1.1495 1.7467 -0.1811 0.087 Uiso 1 1 calc R . .
C34 C 0.9540(9) 1.5655(8) -0.3448(7) 0.073(3) Uani 1 1 d . . .
H34A H 0.9258 1.5407 -0.4147 0.088 Uiso 1 1 calc R . .
C35 C 0.8960(8) 1.5079(7) -0.2902(7) 0.070(2) Uani 1 1 d . . .
H35A H 0.8314 1.4448 -0.3221 0.084 Uiso 1 1 calc R . .
C36 C 0.5916(6) 1.5875(5) -0.0512(5) 0.0455(18) Uani 1 1 d . . .
H36A H 0.6393 1.5946 -0.0990 0.055 Uiso 1 1 calc R . .
H36B H 0.5439 1.5118 -0.0665 0.055 Uiso 1 1 calc R . .
C37 C 0.5699(6) 1.7436(6) -0.0861(5) 0.0499(19) Uani 1 1 d . . .
H37A H 0.5887 1.7258 -0.1500 0.060 Uiso 1 1 calc R . .
H37B H 0.6436 1.7861 -0.0348 0.060 Uiso 1 1 calc R . .
C38 C 0.4901(6) 1.8066(6) -0.0929(5) 0.0489(19) Uani 1 1 d . . .
C39 C 0.4193(7) 1.8106(7) -0.0311(5) 0.059(2) Uani 1 1 d . . .
H39A H 0.4173 1.7711 0.0163 0.070 Uiso 1 1 calc R . .
C40 C 0.3506(8) 1.8739(8) -0.0397(6) 0.077(3) Uani 1 1 d . . .
H40A H 0.3046 1.8789 0.0056 0.092 Uiso 1 1 calc R . .
C41 C 0.4142(8) 1.9233(6) -0.1649(6) 0.064(2) Uani 1 1 d . . .
H41A H 0.4140 1.9625 -0.2125 0.077 Uiso 1 1 calc R . .
C42 C 0.4873(7) 1.8649(6) -0.1607(5) 0.056(2) Uani 1 1 d . . .
H42A H 0.5360 1.8646 -0.2043 0.068 Uiso 1 1 calc R . .
C43 C 0.6254(6) 1.8370(5) 0.2799(5) 0.0401(17) Uani 1 1 d . . .
H43A H 0.5535 1.7740 0.2536 0.048 Uiso 1 1 calc R . .
H43B H 0.6307 1.8770 0.2297 0.048 Uiso 1 1 calc R . .
C44 C 0.6198(6) 1.9059(5) 0.3735(5) 0.0396(17) Uani 1 1 d . . .
H44A H 0.5397 1.9083 0.3669 0.048 Uiso 1 1 calc R . .
H44B H 0.6399 1.8763 0.4294 0.048 Uiso 1 1 calc R . .
C45 C 0.6891(6) 2.0823(5) 0.4721(5) 0.0459(19) Uani 1 1 d . . .
H45A H 0.7070 2.0600 0.5332 0.055 Uiso 1 1 calc R . .
H45B H 0.6080 2.0830 0.4594 0.055 Uiso 1 1 calc R . .
C46 C 0.7718(6) 2.1907(5) 0.4847(5) 0.0453(19) Uani 1 1 d . . .
H46A H 0.7544 2.2129 0.4235 0.054 Uiso 1 1 calc R . .
H46B H 0.7632 2.2424 0.5395 0.054 Uiso 1 1 calc R . .
C47 C 0.9738(6) 2.2885(5) 0.5259(4) 0.0400(17) Uani 1 1 d . . .
H47A H 0.9373 2.3373 0.5014 0.048 Uiso 1 1 calc R . .
H47B H 1.0327 2.2811 0.4898 0.048 Uiso 1 1 calc R . .
C48 C 0.9665(6) 1.6646(5) 0.3662(5) 0.0420(17) Uani 1 1 d . . .
H48A H 1.0248 1.6725 0.3274 0.050 Uiso 1 1 calc R . .
H48B H 0.9227 1.5882 0.3527 0.050 Uiso 1 1 calc R . .
B1 B 0.2673(8) 1.8152(8) 0.2177(8) 0.054(2) Uani 1 1 d . . .
F1 F 0.2078(5) 1.7699(4) 0.2774(4) 0.0965(18) Uani 1 1 d . . .
F2 F 0.3108(5) 1.9213(4) 0.2583(4) 0.1025(19) Uani 1 1 d . . .
F3 F 0.3504(4) 1.7728(4) 0.2037(4) 0.0967(18) Uani 1 1 d . . .
F4 F 0.1881(4) 1.7932(4) 0.1260(3) 0.0781(15) 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
O1 0.103(5) 0.039(3) 0.033(3) 0.009(2) 0.026(3) 0.002(3)
O2 0.056(3) 0.037(3) 0.023(2) 0.006(2) 0.007(2) 0.002(2)
N1 0.029(3) 0.034(3) 0.025(3) 0.013(2) 0.005(2) 0.010(3)
C1 0.037(4) 0.051(5) 0.040(4) 0.007(4) 0.007(3) 0.001(4)
C2 0.051(5) 0.043(5) 0.058(5) -0.005(4) 0.002(4) 0.008(4)
C3 0.093(8) 0.078(7) 0.064(6) -0.034(5) 0.022(5) 0.008(6)
C4 0.041(5) 0.036(5) 0.082(6) 0.004(4) -0.002(4) 0.011(4)
C5 0.042(5) 0.046(5) 0.083(6) 0.026(5) 0.001(4) 0.011(4)
C6 0.086(7) 0.056(6) 0.094(7) 0.043(5) 0.002(5) -0.001(5)
C7 0.038(4) 0.049(5) 0.044(4) 0.016(4) 0.003(3) 0.011(4)
C8 0.041(4) 0.042(4) 0.033(4) 0.010(3) 0.010(3) 0.017(3)
C9 0.052(5) 0.036(4) 0.027(4) 0.010(3) 0.007(3) 0.011(3)
C10 0.062(5) 0.046(5) 0.029(4) 0.012(3) 0.014(4) 0.007(4)
C11 0.042(4) 0.038(4) 0.030(4) 0.013(3) 0.009(3) 0.006(3)
C12 0.048(5) 0.031(4) 0.035(4) 0.003(3) 0.010(3) 0.004(3)
C13 0.042(4) 0.038(4) 0.029(4) 0.010(3) 0.003(3) 0.013(3)
C14 0.027(4) 0.034(4) 0.030(4) 0.010(3) 0.007(3) 0.004(3)
C15 0.042(4) 0.033(4) 0.027(4) 0.009(3) 0.008(3) 0.014(3)
C16 0.044(4) 0.037(4) 0.028(4) 0.015(3) 0.009(3) 0.010(3)
C17 0.032(4) 0.026(4) 0.033(4) 0.012(3) 0.016(3) 0.011(3)
C18 0.028(4) 0.031(4) 0.033(4) 0.009(3) 0.005(3) 0.015(3)
C19 0.033(4) 0.038(4) 0.038(4) 0.021(3) 0.009(3) 0.018(3)
C20 0.031(4) 0.041(4) 0.025(3) 0.014(3) 0.009(3) 0.015(3)
C21 0.026(4) 0.047(4) 0.032(4) 0.021(3) 0.008(3) 0.016(3)
C22 0.035(4) 0.040(4) 0.029(4) 0.017(3) 0.010(3) 0.015(3)
O3 0.101(5) 0.051(3) 0.057(3) 0.017(3) 0.045(3) 0.036(3)
O4 0.049(3) 0.045(3) 0.043(3) 0.015(2) 0.008(2) 0.011(3)
O5 0.040(3) 0.038(3) 0.032(3) 0.007(2) 0.005(2) 0.017(2)
O6 0.038(3) 0.041(3) 0.033(3) 0.006(2) 0.004(2) 0.015(2)
O7 0.037(3) 0.031(3) 0.042(3) 0.011(2) 0.009(2) 0.011(2)
O8 0.044(3) 0.042(3) 0.035(3) 0.013(2) 0.007(2) 0.021(2)
N2 0.087(6) 0.095(6) 0.058(5) 0.031(5) 0.019(4) 0.029(5)
N3 0.075(6) 0.086(6) 0.064(5) 0.018(4) 0.013(4) 0.045(5)
C23 0.033(4) 0.034(4) 0.037(4) 0.015(3) 0.008(3) 0.009(3)
C24 0.043(4) 0.036(4) 0.048(4) 0.012(3) 0.015(3) 0.016(3)
C25 0.043(4) 0.030(4) 0.043(4) 0.010(3) 0.017(3) 0.007(3)
C26 0.037(4) 0.037(4) 0.037(4) 0.013(3) 0.008(3) 0.007(3)
C27 0.037(4) 0.040(4) 0.035(4) 0.011(3) 0.011(3) 0.014(3)
C28 0.042(4) 0.030(4) 0.040(4) 0.015(3) 0.016(3) 0.008(3)
C29 0.072(6) 0.047(5) 0.056(5) 0.014(4) 0.024(4) 0.021(4)
C30 0.115(9) 0.069(7) 0.086(7) 0.016(6) 0.056(6) 0.038(6)
C31 0.068(6) 0.052(5) 0.069(6) 0.012(5) 0.032(5) 0.030(5)
C32 0.088(7) 0.068(6) 0.047(5) 0.014(5) 0.007(5) 0.042(6)
C33 0.078(7) 0.068(6) 0.070(6) 0.025(5) 0.018(5) 0.018(5)
C34 0.082(8) 0.090(8) 0.055(6) 0.027(6) 0.005(5) 0.045(6)
C35 0.061(6) 0.066(6) 0.080(7) 0.017(5) 0.001(5) 0.031(5)
C36 0.048(5) 0.042(4) 0.049(5) 0.015(4) 0.015(4) 0.015(4)
C37 0.046(5) 0.056(5) 0.047(5) 0.018(4) 0.010(4) 0.014(4)
C38 0.038(5) 0.063(5) 0.044(4) 0.014(4) 0.001(3) 0.020(4)
C39 0.056(5) 0.083(6) 0.050(5) 0.025(5) 0.019(4) 0.036(5)
C40 0.081(7) 0.099(8) 0.055(6) 0.018(5) 0.013(5) 0.044(6)
C41 0.080(7) 0.066(6) 0.066(6) 0.026(5) 0.025(5) 0.042(5)
C42 0.059(6) 0.058(5) 0.055(5) 0.023(4) 0.018(4) 0.017(4)
C43 0.034(4) 0.045(4) 0.040(4) 0.012(3) 0.006(3) 0.014(3)
C44 0.033(4) 0.039(4) 0.038(4) 0.003(3) 0.007(3) 0.005(3)
C45 0.043(5) 0.049(5) 0.043(4) -0.002(4) 0.013(4) 0.020(4)
C46 0.048(5) 0.046(5) 0.041(4) -0.001(4) 0.007(4) 0.027(4)
C47 0.052(5) 0.037(4) 0.034(4) 0.013(3) 0.010(3) 0.017(4)
C48 0.046(5) 0.036(4) 0.049(4) 0.017(3) 0.014(4) 0.017(3)
B1 0.038(6) 0.051(6) 0.078(7) 0.027(5) 0.013(5) 0.018(5)
F1 0.130(5) 0.102(4) 0.079(4) 0.037(3) 0.058(3) 0.042(4)
F2 0.124(5) 0.067(4) 0.095(4) 0.016(3) -0.008(3) 0.029(3)
F3 0.065(4) 0.121(5) 0.118(5) 0.035(4) 0.022(3) 0.053(3)
F4 0.077(4) 0.100(4) 0.067(3) 0.029(3) 0.010(3) 0.046(3)

_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
O1 C9 1.206(7) . ?
O2 C9 1.335(7) . ?
O2 C10 1.431(7) . ?
N1 C20 1.329(7) . ?
N1 C19 1.339(7) . ?
N1 C22 1.486(7) . ?
C1 C2 1.388(9) . ?
C1 C8 1.395(8) . ?
C2 C4 1.363(10) . ?
C2 C3 1.511(10) . ?
C4 C5 1.398(10) . ?
C5 C7 1.390(10) . ?
C5 C6 1.498(10) . ?
C7 C8 1.391(8) . ?
C8 C9 1.486(9) . ?
C10 C11 1.517(8) . ?
C11 C16 1.371(8) . ?
C11 C12 1.388(9) . ?
C12 C13 1.384(8) . ?
C13 C14 1.383(8) . ?
C14 C15 1.396(8) . ?
C14 C17 1.496(8) . ?
C15 C16 1.392(8) . ?
C17 C18 1.377(8) . ?
C17 C21 1.401(8) . ?
C18 C19 1.378(8) . ?
C20 C21 1.369(8) . ?
C22 C22 1.517(11) 2_574 ?
O3 C30 1.387(8) . ?
O3 C29 1.433(8) . ?
O4 C37 1.423(7) . ?
O4 C36 1.430(7) . ?
O5 C28 1.373(7) . ?
O5 C43 1.431(7) . ?
O6 C45 1.411(7) . ?
O6 C44 1.432(7) . ?
O7 C46 1.417(7) . ?
O7 C47 1.414(7) . ?
O8 C23 1.379(7) . ?
O8 C48 1.446(7) . ?
N2 C34 1.312(11) . ?
N2 C33 1.319(10) . ?
N3 C41 1.320(9) . ?
N3 C40 1.344(10) . ?
C23 C24 1.383(8) . ?
C23 C28 1.412(9) . ?
C24 C25 1.396(9) . ?
C25 C26 1.391(9) . ?
C25 C29 1.499(9) . ?
C26 C27 1.380(8) . ?
C26 C36 1.517(9) . ?
C27 C28 1.381(8) . ?
C30 C31 1.510(10) . ?
C31 C35 1.360(11) . ?
C31 C32 1.396(11) . ?
C32 C33 1.390(11) . ?
C34 C35 1.377(11) . ?
C37 C38 1.486(9) . ?
C38 C39 1.368(9) . ?
C38 C42 1.377(9) . ?
C39 C40 1.383(10) . ?
C41 C42 1.369(10) . ?
C43 C44 1.503(8) . ?
C45 C46 1.496(9) . ?
C47 C48 1.496(8) 2_796 ?
C48 C47 1.496(8) 2_796 ?
B1 F3 1.347(10) . ?
B1 F2 1.352(10) . ?
B1 F1 1.364(10) . ?
B1 F4 1.399(10) . ?

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
C9 O2 C10 113.9(5) . . ?
C20 N1 C19 120.8(5) . . ?
C20 N1 C22 118.9(5) . . ?
C19 N1 C22 120.3(5) . . ?
C2 C1 C8 120.4(7) . . ?
C4 C2 C1 118.8(7) . . ?
C4 C2 C3 121.2(8) . . ?
C1 C2 C3 120.0(8) . . ?
C2 C4 C5 122.6(7) . . ?
C7 C5 C4 118.1(7) . . ?
C7 C5 C6 119.8(8) . . ?
C4 C5 C6 122.1(8) . . ?
C5 C7 C8 120.2(7) . . ?
C7 C8 C1 119.8(6) . . ?
C7 C8 C9 122.1(6) . . ?
C1 C8 C9 118.0(6) . . ?
O1 C9 O2 123.4(6) . . ?
O1 C9 C8 123.8(6) . . ?
O2 C9 C8 112.8(6) . . ?
O2 C10 C11 110.0(5) . . ?
C16 C11 C12 120.0(6) . . ?
C16 C11 C10 117.9(6) . . ?
C12 C11 C10 122.0(6) . . ?
C11 C12 C13 120.0(6) . . ?
C14 C13 C12 120.8(6) . . ?
C13 C14 C15 118.8(6) . . ?
C13 C14 C17 121.7(6) . . ?
C15 C14 C17 119.4(6) . . ?
C16 C15 C14 120.3(6) . . ?
C11 C16 C15 120.2(6) . . ?
C18 C17 C21 117.8(5) . . ?
C18 C17 C14 122.3(5) . . ?
C21 C17 C14 119.9(5) . . ?
C19 C18 C17 119.7(6) . . ?
N1 C19 C18 120.9(6) . . ?
N1 C20 C21 120.8(6) . . ?
C20 C21 C17 119.9(6) . . ?
N1 C22 C22 109.1(6) . 2_574 ?
C30 O3 C29 113.1(6) . . ?
C37 O4 C36 111.9(5) . . ?
C28 O5 C43 114.8(5) . . ?
C45 O6 C44 111.6(5) . . ?
C46 O7 C47 113.6(5) . . ?
C23 O8 C48 116.3(5) . . ?
C34 N2 C33 116.3(8) . . ?
C41 N3 C40 114.8(8) . . ?
O8 C23 C24 124.3(6) . . ?
O8 C23 C28 115.7(6) . . ?
C24 C23 C28 120.0(6) . . ?
C23 C24 C25 120.3(6) . . ?
C26 C25 C24 120.0(6) . . ?
C26 C25 C29 121.8(7) . . ?
C24 C25 C29 118.2(7) . . ?
C27 C26 C25 119.0(6) . . ?
C27 C26 C36 121.4(6) . . ?
C25 C26 C36 119.6(6) . . ?
C28 C27 C26 122.3(7) . . ?
O5 C28 C27 125.8(6) . . ?
O5 C28 C23 115.9(6) . . ?
C27 C28 C23 118.3(6) . . ?
O3 C29 C25 109.1(6) . . ?
O3 C30 C31 108.9(7) . . ?
C35 C31 C32 118.0(8) . . ?
C35 C31 C30 119.7(9) . . ?
C32 C31 C30 122.2(8) . . ?
C33 C32 C31 117.7(8) . . ?
N2 C33 C32 124.2(9) . . ?
N2 C34 C35 124.7(9) . . ?
C31 C35 C34 119.0(9) . . ?
O4 C36 C26 111.6(6) . . ?
O4 C37 C38 110.0(6) . . ?
C39 C38 C42 117.8(7) . . ?
C39 C38 C37 121.5(7) . . ?
C42 C38 C37 120.7(7) . . ?
C38 C39 C40 118.0(8) . . ?
N3 C40 C39 125.1(8) . . ?
N3 C41 C42 124.4(8) . . ?
C41 C42 C38 119.7(7) . . ?
O5 C43 C44 109.7(5) . . ?
O6 C44 C43 109.0(5) . . ?
O6 C45 C46 109.0(5) . . ?
O7 C46 C45 108.6(5) . . ?
O7 C47 C48 112.4(5) . 2_796 ?
O8 C48 C47 107.5(5) . 2_796 ?
F3 B1 F2 112.9(8) . . ?
F3 B1 F1 110.3(7) . . ?
F2 B1 F1 108.4(8) . . ?
F3 B1 F4 108.2(8) . . ?
F2 B1 F4 108.9(7) . . ?
F1 B1 F4 108.0(7) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.058

# Attachment '- CCDC-795068.cif'

data_dm54
_database_code_depnum_ccdc_archive 'CCDC 795068'
#TrackingRef '- CCDC-795068.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C134 H149 B6 Cd2 F24 N19 O20'
_chemical_formula_weight         3091.40

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.3414(17)
_cell_length_b                   16.817(2)
_cell_length_c                   22.030(3)
_cell_angle_alpha                107.475(2)
_cell_angle_beta                 97.650(2)
_cell_angle_gamma                107.379(2)
_cell_volume                     3708.5(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1588
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6531
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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_reflns_number            34624
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         25.00
_reflns_number_total             13000
_reflns_number_gt                10259
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL XP'
_computing_publication_material  'Bruker SHELXTL XCIF'

_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.

Three MeCN solvent molecules were refined successfully with full site
occupancy factors. One MeCN solvent molecule was refined with a 0.5 site
occupancy factor. Two MeCN were refined as a 2/3:1/3 disorder. SAME was
used to restrain MeCN solvent molecules to a sensible geometry using the
full occupancy molecule with the best metric and thermal parameters.
;

_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^)+(0.1003P)^2^+12.9712P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13000
_refine_ls_number_parameters     964
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0887
_refine_ls_wR_factor_ref         0.2389
_refine_ls_wR_factor_gt          0.2249
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.139
_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 -0.82254(5) 0.19004(3) 0.36560(2) 0.04119(18) Uani 1 1 d . . .
O1W O -1.0130(5) 0.1811(3) 0.3979(2) 0.0514(12) Uani 1 1 d . . .
H1WA H -1.0164 0.2331 0.4119 0.077 Uiso 1 1 d R . .
H1WB H -1.0757 0.1476 0.3652 0.077 Uiso 1 1 d R . .
O1 O 0.7946(5) 1.0970(4) 0.2819(2) 0.0567(13) Uani 1 1 d . . .
O2 O 0.6051(4) 1.0036(3) 0.2151(2) 0.0418(11) Uani 1 1 d . . .
O3 O -0.9343(4) 0.0225(3) 0.3427(2) 0.0414(11) Uani 1 1 d . . .
O4 O -0.8099(4) 0.0898(3) 0.2615(2) 0.0393(10) Uani 1 1 d . . .
O5 O -1.0109(4) -0.3465(3) 0.1690(2) 0.0394(10) Uani 1 1 d . . .
O6 O -1.2240(4) -0.5237(3) 0.1108(2) 0.0398(10) Uani 1 1 d . . .
O7 O -1.2823(4) -0.6350(3) -0.0215(2) 0.0357(9) Uani 1 1 d . . .
O8 O -0.7969(4) -0.2825(3) 0.1383(2) 0.0356(9) Uani 1 1 d . . .
N1 N 0.9319(4) 0.5882(3) -0.0020(2) 0.0310(11) Uani 1 1 d . . .
N2 N -0.7584(5) 0.1466(4) 0.4485(3) 0.0397(13) Uani 1 1 d . . .
N3 N -0.9067(6) 0.2169(4) 0.2774(3) 0.0437(13) Uani 1 1 d . . .
N4 N -0.7632(7) 0.3424(5) 0.4355(3) 0.0621(18) Uani 1 1 d . . .
N5 N -0.6013(7) 0.2471(5) 0.3612(3) 0.0608(17) Uani 1 1 d . . .
C1 C 0.6641(7) 1.1284(5) 0.3853(3) 0.0436(16) Uani 1 1 d . . .
H1B H 0.7344 1.1787 0.3885 0.052 Uiso 1 1 calc R . .
C2 C 0.6060(7) 1.1307(5) 0.4377(3) 0.0483(17) Uani 1 1 d . . .
C3 C 0.6553(9) 1.2149(6) 0.4988(4) 0.067(2) Uani 1 1 d . . .
H3A H 0.6046 1.2064 0.5306 0.101 Uiso 1 1 calc R . .
H3B H 0.6484 1.2652 0.4868 0.101 Uiso 1 1 calc R . .
H3C H 0.7447 1.2273 0.5183 0.101 Uiso 1 1 calc R . .
C4 C 0.5077(7) 1.0558(5) 0.4320(3) 0.0474(17) Uani 1 1 d . . .
H4A H 0.4695 1.0565 0.4680 0.057 Uiso 1 1 calc R . .
C5 C 0.4615(6) 0.9793(5) 0.3765(3) 0.0434(16) Uani 1 1 d . . .
C6 C 0.3541(8) 0.8974(6) 0.3719(4) 0.058(2) Uani 1 1 d . . .
H6A H 0.3265 0.9085 0.4130 0.087 Uiso 1 1 calc R . .
H6B H 0.3835 0.8468 0.3643 0.087 Uiso 1 1 calc R . .
H6C H 0.2825 0.8835 0.3354 0.087 Uiso 1 1 calc R . .
C7 C 0.5189(6) 0.9780(5) 0.3238(3) 0.0406(15) Uani 1 1 d . . .
H7A H 0.4889 0.9261 0.2851 0.049 Uiso 1 1 calc R . .
C8 C 0.6188(6) 1.0520(5) 0.3284(3) 0.0418(15) Uani 1 1 d . . .
C9 C 0.6844(6) 1.0544(5) 0.2734(3) 0.0404(15) Uani 1 1 d . . .
C10 C 0.6569(7) 1.0083(5) 0.1582(3) 0.0419(15) Uani 1 1 d . . .
H10A H 0.7225 1.0682 0.1698 0.050 Uiso 1 1 calc R . .
H10B H 0.5878 0.9999 0.1216 0.050 Uiso 1 1 calc R . .
C11 C 0.7154(6) 0.9383(4) 0.1358(3) 0.0361(14) Uani 1 1 d . . .
C12 C 0.6797(6) 0.8596(5) 0.1492(3) 0.0410(15) Uani 1 1 d . . .
H12A H 0.6236 0.8520 0.1771 0.049 Uiso 1 1 calc R . .
C13 C 0.7250(6) 0.7927(4) 0.1222(3) 0.0399(15) Uani 1 1 d . . .
H13A H 0.6991 0.7393 0.1314 0.048 Uiso 1 1 calc R . .
C14 C 0.8085(5) 0.8030(4) 0.0816(3) 0.0335(13) Uani 1 1 d . . .
C15 C 0.8483(7) 0.8829(5) 0.0716(3) 0.0447(16) Uani 1 1 d . . .
H15A H 0.9091 0.8924 0.0462 0.054 Uiso 1 1 calc R . .
C16 C 0.8019(7) 0.9494(5) 0.0974(3) 0.0469(17) Uani 1 1 d . . .
H16A H 0.8293 1.0032 0.0888 0.056 Uiso 1 1 calc R . .
C17 C 0.8521(6) 0.7285(4) 0.0515(3) 0.0325(13) Uani 1 1 d . . .
C18 C 0.7759(6) 0.6408(4) 0.0375(3) 0.0405(15) Uani 1 1 d . . .
H18A H 0.6937 0.6281 0.0460 0.049 Uiso 1 1 calc R . .
C19 C 0.8171(6) 0.5717(4) 0.0114(3) 0.0384(14) Uani 1 1 d . . .
H19A H 0.7639 0.5120 0.0029 0.046 Uiso 1 1 calc R . .
C20 C 1.0088(6) 0.6728(4) 0.0106(3) 0.0330(13) Uani 1 1 d . . .
H20A H 1.0904 0.6838 0.0014 0.040 Uiso 1 1 calc R . .
C21 C 0.9704(5) 0.7434(4) 0.0366(3) 0.0313(13) Uani 1 1 d . . .
H21A H 1.0249 0.8026 0.0445 0.038 Uiso 1 1 calc R . .
C22 C 0.9757(6) 0.5129(4) -0.0277(3) 0.0348(13) Uani 1 1 d . . .
H22A H 1.0444 0.5304 -0.0497 0.042 Uiso 1 1 calc R . .
H22B H 0.9042 0.4611 -0.0604 0.042 Uiso 1 1 calc R . .
C23 C -0.8186(6) 0.0646(5) 0.4504(3) 0.0398(15) Uani 1 1 d . . .
C24 C -0.6714(7) 0.2081(5) 0.5003(3) 0.0485(17) Uani 1 1 d . . .
H24A H -0.6283 0.2646 0.4980 0.058 Uiso 1 1 calc R . .
C25 C -0.6391(8) 0.1940(6) 0.5594(3) 0.056(2) Uani 1 1 d . . .
H25A H -0.5773 0.2405 0.5962 0.067 Uiso 1 1 calc R . .
C26 C -0.6976(7) 0.1129(6) 0.5624(3) 0.0529(19) Uani 1 1 d . . .
H26A H -0.6754 0.1023 0.6016 0.064 Uiso 1 1 calc R . .
C27 C -0.7906(6) 0.0445(5) 0.5087(3) 0.0447(16) Uani 1 1 d . . .
C28 C -0.8544(8) -0.0406(6) 0.5083(4) 0.057(2) Uani 1 1 d . . .
H28A H -0.8352 -0.0546 0.5462 0.068 Uiso 1 1 calc R . .
C29 C -0.9430(8) -0.1035(6) 0.4546(4) 0.060(2) Uani 1 1 d . . .
H29A H -0.9857 -0.1608 0.4558 0.072 Uiso 1 1 calc R . .
C30 C -0.9738(7) -0.0857(5) 0.3962(4) 0.0505(18) Uani 1 1 d . . .
H30A H -1.0362 -0.1306 0.3587 0.061 Uiso 1 1 calc R . .
C31 C -0.9122(6) -0.0034(5) 0.3953(3) 0.0408(15) Uani 1 1 d . . .
C32 C -1.0133(6) -0.0445(5) 0.2802(3) 0.0424(16) Uani 1 1 d . . .
H32A H -1.0387 -0.0143 0.2512 0.051 Uiso 1 1 calc R . .
H32B H -1.0918 -0.0821 0.2874 0.051 Uiso 1 1 calc R . .
C33 C -0.9034(6) 0.1722(5) 0.2159(3) 0.0429(15) Uani 1 1 d . . .
C34 C -0.9584(8) 0.2800(5) 0.2864(4) 0.059(2) Uani 1 1 d . . .
H34A H -0.9623 0.3108 0.3295 0.071 Uiso 1 1 calc R . .
C35 C -1.0069(10) 0.3024(6) 0.2346(4) 0.072(3) Uani 1 1 d . . .
H35A H -1.0420 0.3482 0.2426 0.086 Uiso 1 1 calc R . .
C36 C -1.0031(10) 0.2582(6) 0.1730(4) 0.071(3) Uani 1 1 d . . .
H36A H -1.0367 0.2723 0.1374 0.085 Uiso 1 1 calc R . .
C37 C -0.9498(8) 0.1917(5) 0.1615(4) 0.0519(18) Uani 1 1 d . . .
C38 C -0.9404(8) 0.1434(6) 0.0984(4) 0.059(2) Uani 1 1 d . . .
H38A H -0.9707 0.1563 0.0615 0.071 Uiso 1 1 calc R . .
C39 C -0.8892(7) 0.0797(5) 0.0904(3) 0.0524(18) Uani 1 1 d . . .
H39A H -0.8841 0.0481 0.0477 0.063 Uiso 1 1 calc R . .
C40 C -0.8424(7) 0.0587(5) 0.1445(3) 0.0459(16) Uani 1 1 d . . .
H40A H -0.8064 0.0134 0.1381 0.055 Uiso 1 1 calc R . .
C41 C -0.8497(6) 0.1040(4) 0.2051(3) 0.0392(14) Uani 1 1 d . . .
C42 C -0.7436(6) 0.0283(4) 0.2591(3) 0.0389(14) Uani 1 1 d . . .
H42A H -0.6945 0.0424 0.3040 0.047 Uiso 1 1 calc R . .
H42B H -0.6818 0.0378 0.2318 0.047 Uiso 1 1 calc R . .
C43 C -0.8285(6) -0.0691(4) 0.2319(3) 0.0339(13) Uani 1 1 d . . .
C44 C -0.9454(6) -0.1041(4) 0.2460(3) 0.0360(14) Uani 1 1 d . . .
C45 C -1.0076(6) -0.1962(4) 0.2250(3) 0.0373(14) Uani 1 1 d . . .
H45A H -1.0872 -0.2191 0.2347 0.045 Uiso 1 1 calc R . .
C46 C -0.9561(6) -0.2551(4) 0.1905(3) 0.0351(14) Uani 1 1 d . . .
C47 C -0.8394(6) -0.2204(4) 0.1744(3) 0.0341(13) Uani 1 1 d . . .
C48 C -0.7779(6) -0.1300(4) 0.1955(3) 0.0346(13) Uani 1 1 d . . .
H48A H -0.6987 -0.1073 0.1853 0.042 Uiso 1 1 calc R . .
C49 C -1.1132(6) -0.3824(5) 0.1971(3) 0.0459(16) Uani 1 1 d . . .
H49A H -1.1883 -0.3684 0.1822 0.055 Uiso 1 1 calc R . .
H49B H -1.0858 -0.3550 0.2455 0.055 Uiso 1 1 calc R . .
C50 C -1.1477(7) -0.4806(5) 0.1763(3) 0.0445(16) Uani 1 1 d . . .
H50A H -1.0692 -0.4951 0.1792 0.053 Uiso 1 1 calc R . .
H50B H -1.1951 -0.5027 0.2061 0.053 Uiso 1 1 calc R . .
C51 C -1.2682(6) -0.6174(4) 0.0909(3) 0.0411(15) Uani 1 1 d . . .
H51A H -1.3151 -0.6364 0.1220 0.049 Uiso 1 1 calc R . .
H51B H -1.1948 -0.6378 0.0913 0.049 Uiso 1 1 calc R . .
C52 C -1.3548(6) -0.6595(4) 0.0228(3) 0.0410(15) Uani 1 1 d . . .
H52A H -1.3893 -0.7252 0.0099 0.049 Uiso 1 1 calc R . .
H52B H -1.4272 -0.6381 0.0216 0.049 Uiso 1 1 calc R . .
C53 C -1.3556(6) -0.6710(4) -0.0874(3) 0.0374(14) Uani 1 1 d . . .
H53A H -1.3358 -0.6243 -0.1070 0.045 Uiso 1 1 calc R . .
H53B H -1.4473 -0.6890 -0.0877 0.045 Uiso 1 1 calc R . .
C54 C -0.6701(6) -0.2496(4) 0.1283(3) 0.0363(14) Uani 1 1 d . . .
H54A H -0.6062 -0.2190 0.1710 0.044 Uiso 1 1 calc R . .
H54B H -0.6653 -0.2067 0.1054 0.044 Uiso 1 1 calc R . .
C55 C -0.7410(8) 0.4149(6) 0.4686(4) 0.061(2) Uani 1 1 d . . .
C56 C -0.7147(11) 0.5061(6) 0.5124(5) 0.087(3) Uani 1 1 d . . .
H56A H -0.6364 0.5462 0.5079 0.130 Uiso 1 1 calc R . .
H56B H -0.7042 0.5085 0.5579 0.130 Uiso 1 1 calc R . .
H56C H -0.7859 0.5248 0.5009 0.130 Uiso 1 1 calc R . .
C57 C -0.5047(10) 0.2705(6) 0.3490(5) 0.074(2) Uani 1 1 d . . .
C58 C -0.3780(10) 0.3005(8) 0.3330(7) 0.104(4) Uani 1 1 d . . .
H58A H -0.3903 0.2827 0.2853 0.155 Uiso 1 1 calc R . .
H58B H -0.3230 0.2728 0.3499 0.155 Uiso 1 1 calc R . .
H58C H -0.3380 0.3656 0.3534 0.155 Uiso 1 1 calc R . .
F1 F 0.5452(6) 0.7836(4) 0.2749(3) 0.0951(18) Uani 1 1 d . . .
F2 F 0.5767(6) 0.6797(4) 0.1956(2) 0.0908(18) Uani 1 1 d . . .
F3 F 0.7317(4) 0.7614(4) 0.2879(3) 0.0825(16) Uani 1 1 d . . .
F4 F 0.5515(5) 0.6604(3) 0.2911(2) 0.0702(13) Uani 1 1 d . . .
B1 B 0.6019(8) 0.7218(6) 0.2622(4) 0.050(2) Uani 1 1 d . . .
B2 B 0.2751(8) 0.8834(6) 0.0011(5) 0.049(2) Uani 1 1 d . . .
F5 F 0.1906(6) 0.9192(4) 0.0290(3) 0.106(2) Uani 1 1 d . . .
F6 F 0.3811(6) 0.8984(5) 0.0460(4) 0.116(3) Uani 1 1 d . . .
F7 F 0.3102(5) 0.9225(4) -0.0425(3) 0.0864(17) Uani 1 1 d . . .
F8 F 0.2112(5) 0.7935(3) -0.0294(3) 0.0730(14) Uani 1 1 d . . .
B3 B -1.0300(12) 0.4785(9) 0.6246(5) 0.074(3) Uani 1 1 d . . .
F9 F -0.9887(8) 0.4714(7) 0.6811(4) 0.137(3) Uani 1 1 d . . .
F10 F -1.1313(9) 0.5024(7) 0.6246(5) 0.169(4) Uani 1 1 d . . .
F11 F -1.0556(12) 0.4009(7) 0.5771(5) 0.197(5) Uani 1 1 d . . .
F12 F -0.9384(11) 0.5418(9) 0.6155(7) 0.211(5) Uani 1 1 d . . .
O2W O -1.0696(7) 0.3345(4) 0.4465(4) 0.093(2) Uani 1 1 d . . .
H2WA H -1.0087 0.3828 0.4533 0.140 Uiso 1 1 d R . .
H2WB H -1.1327 0.3291 0.4180 0.140 Uiso 1 1 d R . .
N1S N -1.1775(10) 0.5146(8) 0.8372(5) 0.099(3) Uani 1 1 d D . .
C1S C -1.2055(10) 0.4482(8) 0.7904(6) 0.084(3) Uani 1 1 d D . .
C2S C -1.2386(10) 0.3678(7) 0.7328(5) 0.086(3) Uani 1 1 d D . .
H1SA H -1.3074 0.3656 0.6995 0.130 Uiso 1 1 d R . .
H1SB H -1.2669 0.3150 0.7450 0.130 Uiso 1 1 d R . .
H1SC H -1.1637 0.3688 0.7149 0.130 Uiso 1 1 d R . .
N2S N 0.3400(14) 1.5158(9) 0.7024(8) 0.143(5) Uani 1 1 d D . .
C3S C 0.2773(14) 1.4419(11) 0.6668(7) 0.109(5) Uani 1 1 d D . .
C4S C 0.2009(13) 1.3543(9) 0.6226(6) 0.106(4) Uani 1 1 d D . .
H2SA H 0.2188 1.3461 0.5792 0.159 Uiso 1 1 d R . .
H2SB H 0.1107 1.3460 0.6191 0.159 Uiso 1 1 d R . .
H2SC H 0.2206 1.3104 0.6389 0.159 Uiso 1 1 d R . .
N3S N 0.4864(11) 1.5700(8) 0.4235(6) 0.128(4) Uani 1 1 d D . .
C5S C 0.4300(11) 1.5180(9) 0.3715(6) 0.098(4) Uani 1 1 d D . .
C6S C 0.3629(13) 1.4523(10) 0.3071(6) 0.123(5) Uani 1 1 d D . .
H3SA H 0.3487 1.3923 0.3080 0.185 Uiso 1 1 d R . .
H3SB H 0.4134 1.4620 0.2754 0.185 Uiso 1 1 d R . .
H3SC H 0.2807 1.4580 0.2941 0.185 Uiso 1 1 d R . .
N4S N -0.5647(16) 0.1309(11) 0.0660(7) 0.059(4) Uani 0.50 1 d PD . .
C7S C -0.5297(18) 0.1436(13) 0.1229(10) 0.140(17) Uani 0.50 1 d PD . .
C8S C -0.501(2) 0.1538(16) 0.1900(10) 0.094(8) Uani 0.50 1 d PD . .
H4SA H -0.5615 0.1760 0.2113 0.141 Uiso 0.50 1 d PR . .
H4SB H -0.4143 0.1967 0.2114 0.141 Uiso 0.50 1 d PR . .
H4SC H -0.5078 0.0962 0.1940 0.141 Uiso 0.50 1 d PR . .
N5S N 0.4755(14) 0.4731(11) 0.1463(7) 0.083(4) Uani 0.67 1 d PDU A -1
C9S C 0.4880(15) 0.4904(11) 0.0986(9) 0.111(7) Uani 0.67 1 d PDU A -1
C10S C 0.4968(12) 0.5113(10) 0.0417(7) 0.077(4) Uani 0.67 1 d PDU A -1
H5SA H 0.5229 0.4679 0.0112 0.116 Uiso 0.67 1 d PR A -1
H5SB H 0.5598 0.5714 0.0535 0.116 Uiso 0.67 1 d PR A -1
H5SC H 0.4134 0.5091 0.0208 0.116 Uiso 0.67 1 d PR A -1
N6S N 0.401(3) 0.379(2) 0.1225(16) 0.105(9) Uani 0.33 1 d PDU . -2
C11S C 0.376(4) 0.300(2) 0.106(3) 0.20(2) Uani 0.33 1 d PDU . -2
C12S C 0.410(4) 0.223(3) 0.108(4) 0.27(3) Uani 0.33 1 d PDU . -2
H6SA H 0.4306 0.1935 0.0673 0.408 Uiso 0.33 1 d PR . -2
H6SB H 0.3363 0.1815 0.1145 0.408 Uiso 0.33 1 d PR . -2
H6SC H 0.4831 0.2441 0.1450 0.408 Uiso 0.33 1 d PR . -2

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 0.0519(3) 0.0439(3) 0.0320(3) 0.0105(2) 0.0088(2) 0.0269(2)
O1W 0.057(3) 0.056(3) 0.047(3) 0.015(2) 0.017(2) 0.031(3)
O1 0.046(3) 0.070(4) 0.044(3) 0.012(3) 0.015(2) 0.015(3)
O2 0.044(2) 0.053(3) 0.036(2) 0.013(2) 0.015(2) 0.028(2)
O3 0.053(3) 0.050(3) 0.027(2) 0.010(2) 0.0111(19) 0.031(2)
O4 0.053(3) 0.040(2) 0.034(2) 0.0109(19) 0.012(2) 0.032(2)
O5 0.036(2) 0.040(3) 0.041(2) 0.009(2) 0.0173(19) 0.0149(19)
O6 0.042(2) 0.040(2) 0.037(2) 0.009(2) 0.015(2) 0.016(2)
O7 0.033(2) 0.041(2) 0.035(2) 0.0097(19) 0.0138(18) 0.0168(19)
O8 0.034(2) 0.037(2) 0.038(2) 0.0078(19) 0.0133(18) 0.0199(19)
N1 0.034(3) 0.034(3) 0.033(3) 0.012(2) 0.013(2) 0.020(2)
N2 0.046(3) 0.049(3) 0.031(3) 0.013(2) 0.010(2) 0.029(3)
N3 0.058(3) 0.049(3) 0.035(3) 0.016(3) 0.011(3) 0.033(3)
N4 0.070(4) 0.055(4) 0.048(4) 0.001(3) -0.002(3) 0.027(3)
N5 0.050(4) 0.068(5) 0.066(4) 0.024(4) 0.016(3) 0.022(3)
C1 0.047(4) 0.051(4) 0.041(4) 0.016(3) 0.016(3) 0.026(3)
C2 0.055(4) 0.060(5) 0.038(4) 0.013(3) 0.013(3) 0.034(4)
C3 0.071(5) 0.072(6) 0.051(5) 0.005(4) 0.025(4) 0.030(5)
C4 0.052(4) 0.062(5) 0.042(4) 0.023(4) 0.018(3) 0.034(4)
C5 0.042(4) 0.062(5) 0.046(4) 0.031(4) 0.015(3) 0.032(3)
C6 0.059(5) 0.076(6) 0.054(5) 0.034(4) 0.021(4) 0.030(4)
C7 0.043(4) 0.050(4) 0.040(4) 0.019(3) 0.011(3) 0.029(3)
C8 0.043(4) 0.052(4) 0.038(4) 0.015(3) 0.011(3) 0.029(3)
C9 0.045(4) 0.045(4) 0.037(4) 0.010(3) 0.011(3) 0.027(3)
C10 0.055(4) 0.050(4) 0.034(3) 0.017(3) 0.019(3) 0.032(3)
C11 0.040(3) 0.041(4) 0.032(3) 0.010(3) 0.008(3) 0.024(3)
C12 0.038(3) 0.051(4) 0.042(4) 0.016(3) 0.021(3) 0.022(3)
C13 0.037(3) 0.038(4) 0.050(4) 0.015(3) 0.018(3) 0.019(3)
C14 0.030(3) 0.042(4) 0.031(3) 0.009(3) 0.007(2) 0.021(3)
C15 0.063(4) 0.054(4) 0.043(4) 0.027(3) 0.034(3) 0.039(4)
C16 0.067(5) 0.052(4) 0.047(4) 0.029(3) 0.031(4) 0.039(4)
C17 0.034(3) 0.035(3) 0.033(3) 0.011(3) 0.009(2) 0.019(3)
C18 0.032(3) 0.049(4) 0.049(4) 0.016(3) 0.018(3) 0.024(3)
C19 0.033(3) 0.035(3) 0.052(4) 0.017(3) 0.016(3) 0.014(3)
C20 0.031(3) 0.040(4) 0.033(3) 0.014(3) 0.010(2) 0.018(3)
C21 0.034(3) 0.030(3) 0.035(3) 0.014(3) 0.012(3) 0.015(3)
C22 0.035(3) 0.038(3) 0.038(3) 0.012(3) 0.013(3) 0.022(3)
C23 0.043(3) 0.054(4) 0.034(3) 0.014(3) 0.017(3) 0.032(3)
C24 0.050(4) 0.052(4) 0.041(4) 0.010(3) 0.007(3) 0.024(3)
C25 0.059(5) 0.071(6) 0.033(4) 0.007(4) 0.004(3) 0.034(4)
C26 0.062(5) 0.082(6) 0.035(4) 0.026(4) 0.019(3) 0.046(4)
C27 0.044(4) 0.066(5) 0.037(4) 0.018(3) 0.018(3) 0.035(4)
C28 0.068(5) 0.075(6) 0.054(5) 0.034(4) 0.031(4) 0.045(5)
C29 0.073(5) 0.056(5) 0.067(5) 0.029(4) 0.039(5) 0.030(4)
C30 0.054(4) 0.056(5) 0.049(4) 0.017(4) 0.022(3) 0.028(4)
C31 0.043(3) 0.057(4) 0.037(4) 0.016(3) 0.022(3) 0.034(3)
C32 0.041(3) 0.047(4) 0.037(4) 0.004(3) 0.005(3) 0.025(3)
C33 0.047(4) 0.043(4) 0.039(4) 0.011(3) 0.009(3) 0.021(3)
C34 0.081(6) 0.063(5) 0.048(4) 0.015(4) 0.014(4) 0.050(4)
C35 0.105(7) 0.085(6) 0.053(5) 0.028(5) 0.018(5) 0.070(6)
C36 0.102(7) 0.086(6) 0.048(5) 0.030(5) 0.012(5) 0.063(6)
C37 0.069(5) 0.062(5) 0.041(4) 0.024(4) 0.018(4) 0.037(4)
C38 0.079(5) 0.076(6) 0.042(4) 0.028(4) 0.017(4) 0.048(5)
C39 0.066(5) 0.064(5) 0.033(4) 0.016(3) 0.018(3) 0.029(4)
C40 0.053(4) 0.051(4) 0.039(4) 0.013(3) 0.014(3) 0.027(3)
C41 0.040(3) 0.044(4) 0.042(4) 0.021(3) 0.010(3) 0.021(3)
C42 0.043(3) 0.042(4) 0.037(3) 0.011(3) 0.008(3) 0.026(3)
C43 0.039(3) 0.040(3) 0.026(3) 0.009(3) 0.008(2) 0.022(3)
C44 0.040(3) 0.045(4) 0.027(3) 0.008(3) 0.009(3) 0.026(3)
C45 0.032(3) 0.048(4) 0.030(3) 0.007(3) 0.007(3) 0.020(3)
C46 0.032(3) 0.039(4) 0.028(3) 0.003(3) 0.002(2) 0.017(3)
C47 0.035(3) 0.040(4) 0.030(3) 0.009(3) 0.008(3) 0.021(3)
C48 0.037(3) 0.043(4) 0.032(3) 0.012(3) 0.012(3) 0.024(3)
C49 0.041(4) 0.052(4) 0.038(4) 0.009(3) 0.017(3) 0.013(3)
C50 0.044(4) 0.051(4) 0.038(4) 0.013(3) 0.019(3) 0.016(3)
C51 0.046(4) 0.042(4) 0.041(4) 0.015(3) 0.022(3) 0.019(3)
C52 0.042(3) 0.036(4) 0.045(4) 0.011(3) 0.018(3) 0.014(3)
C53 0.036(3) 0.040(4) 0.039(3) 0.010(3) 0.014(3) 0.021(3)
C54 0.033(3) 0.038(3) 0.040(3) 0.011(3) 0.014(3) 0.016(3)
C55 0.061(5) 0.066(6) 0.052(5) 0.016(4) 0.012(4) 0.023(4)
C56 0.105(8) 0.058(6) 0.086(7) 0.004(5) 0.016(6) 0.038(6)
C57 0.074(6) 0.068(6) 0.078(6) 0.027(5) 0.008(5) 0.028(5)
C58 0.080(7) 0.102(9) 0.150(12) 0.055(8) 0.054(8) 0.040(6)
F1 0.102(4) 0.094(4) 0.110(5) 0.037(4) 0.024(4) 0.064(4)
F2 0.123(5) 0.083(4) 0.041(3) 0.019(3) 0.019(3) 0.006(3)
F3 0.052(3) 0.115(4) 0.075(3) 0.035(3) 0.018(2) 0.019(3)
F4 0.074(3) 0.080(3) 0.059(3) 0.036(3) 0.020(2) 0.019(3)
B1 0.050(5) 0.059(5) 0.041(4) 0.015(4) 0.010(4) 0.023(4)
B2 0.048(5) 0.049(5) 0.057(5) 0.021(4) 0.018(4) 0.022(4)
F5 0.109(5) 0.079(4) 0.127(5) 0.012(4) 0.071(4) 0.036(3)
F6 0.090(4) 0.116(5) 0.124(5) 0.072(5) -0.025(4) 0.004(4)
F7 0.097(4) 0.106(4) 0.107(4) 0.080(4) 0.053(3) 0.052(3)
F8 0.077(3) 0.058(3) 0.098(4) 0.034(3) 0.033(3) 0.033(3)
B3 0.092(8) 0.089(8) 0.054(6) 0.024(6) 0.020(6) 0.050(7)
F9 0.136(6) 0.215(9) 0.088(5) 0.065(5) 0.029(4) 0.089(6)
F10 0.139(7) 0.222(10) 0.171(8) 0.051(8) 0.029(6) 0.124(7)
F11 0.263(13) 0.156(8) 0.120(7) -0.035(6) -0.009(7) 0.115(9)
F12 0.171(9) 0.234(12) 0.292(15) 0.188(12) 0.092(10) 0.052(9)
O2W 0.095(5) 0.070(4) 0.114(6) 0.019(4) 0.042(4) 0.037(4)
N1S 0.105(7) 0.143(10) 0.081(7) 0.058(7) 0.023(6) 0.073(7)
C1S 0.067(6) 0.135(11) 0.095(8) 0.079(8) 0.035(6) 0.055(7)
C2S 0.068(6) 0.103(8) 0.096(8) 0.040(7) 0.014(6) 0.040(6)
N2S 0.143(12) 0.142(12) 0.197(16) 0.105(12) 0.079(11) 0.067(10)
C3S 0.117(12) 0.136(12) 0.143(14) 0.091(12) 0.074(11) 0.082(11)
C4S 0.133(11) 0.125(11) 0.105(9) 0.056(9) 0.049(8) 0.086(10)
N3S 0.098(8) 0.141(10) 0.112(9) 0.044(8) 0.015(7) 0.005(7)
C5S 0.073(7) 0.122(10) 0.095(9) 0.055(8) 0.012(6) 0.017(7)
C6S 0.101(9) 0.160(14) 0.104(10) 0.063(10) 0.008(8) 0.032(9)
N4S 0.072(10) 0.058(9) 0.055(8) 0.026(8) 0.028(8) 0.022(8)
C7S 0.045(13) 0.033(10) 0.31(5) 0.01(2) 0.06(3) 0.017(9)
C8S 0.071(13) 0.063(13) 0.16(2) 0.042(17) 0.040(17) 0.041(11)
N5S 0.090(9) 0.108(11) 0.079(9) 0.044(8) 0.047(8) 0.054(8)
C9S 0.053(9) 0.066(11) 0.17(2) -0.008(13) -0.002(12) 0.032(8)
C10S 0.040(6) 0.060(8) 0.121(13) 0.017(9) 0.017(8) 0.020(6)
N6S 0.078(17) 0.13(2) 0.15(2) 0.06(2) 0.054(17) 0.070(17)
C11S 0.14(3) 0.11(3) 0.29(4) 0.11(3) 0.04(3) -0.07(3)
C12S 0.16(3) 0.19(4) 0.35(5) 0.11(4) 0.06(4) -0.12(4)

_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 N2 2.271(5) . ?
Cd1 N3 2.276(5) . ?
Cd1 O1W 2.340(5) . ?
Cd1 N4 2.390(7) . ?
Cd1 N5 2.431(7) . ?
Cd1 O4 2.456(4) . ?
Cd1 O3 2.577(5) . ?
O1 C9 1.197(8) . ?
O2 C9 1.328(8) . ?
O2 C10 1.467(7) . ?
O3 C31 1.372(8) . ?
O3 C32 1.452(7) . ?
O4 C41 1.376(8) . ?
O4 C42 1.443(7) . ?
O5 C46 1.373(7) . ?
O5 C49 1.447(8) . ?
O6 C51 1.407(8) . ?
O6 C50 1.422(8) . ?
O7 C53 1.420(7) . ?
O7 C52 1.431(7) . ?
O8 C47 1.363(7) . ?
O8 C54 1.451(7) . ?
N1 C19 1.340(8) . ?
N1 C20 1.348(8) . ?
N1 C22 1.481(7) . ?
N2 C24 1.315(9) . ?
N2 C23 1.361(9) . ?
N3 C34 1.336(9) . ?
N3 C33 1.349(8) . ?
N4 C55 1.147(10) . ?
N5 C57 1.145(11) . ?
C1 C8 1.398(9) . ?
C1 C2 1.399(9) . ?
C2 C4 1.369(11) . ?
C2 C3 1.521(10) . ?
C4 C5 1.381(10) . ?
C5 C7 1.401(9) . ?
C5 C6 1.508(11) . ?
C7 C8 1.378(10) . ?
C8 C9 1.507(9) . ?
C10 C11 1.507(8) . ?
C11 C16 1.385(9) . ?
C11 C12 1.394(9) . ?
C12 C13 1.381(9) . ?
C13 C14 1.397(9) . ?
C14 C15 1.378(9) . ?
C14 C17 1.488(8) . ?
C15 C16 1.379(9) . ?
C17 C18 1.383(9) . ?
C17 C21 1.390(8) . ?
C18 C19 1.377(9) . ?
C20 C21 1.377(8) . ?
C22 C22 1.502(12) 2_765 ?
C23 C31 1.417(10) . ?
C23 C27 1.443(9) . ?
C24 C25 1.412(10) . ?
C25 C26 1.352(11) . ?
C26 C27 1.401(11) . ?
C27 C28 1.393(11) . ?
C28 C29 1.350(12) . ?
C29 C30 1.430(11) . ?
C30 C31 1.360(10) . ?
C32 C44 1.525(8) . ?
C33 C37 1.412(10) . ?
C33 C41 1.427(9) . ?
C34 C35 1.402(11) . ?
C35 C36 1.351(12) . ?
C36 C37 1.399(11) . ?
C37 C38 1.419(10) . ?
C38 C39 1.341(11) . ?
C39 C40 1.423(10) . ?
C40 C41 1.352(9) . ?
C42 C43 1.511(9) . ?
C43 C44 1.397(9) . ?
C43 C48 1.416(8) . ?
C44 C45 1.394(9) . ?
C45 C46 1.382(8) . ?
C46 C47 1.418(9) . ?
C47 C48 1.368(9) . ?
C49 C50 1.484(10) . ?
C51 C52 1.507(9) . ?
C53 C54 1.503(8) 2_345 ?
C54 C53 1.503(8) 2_345 ?
C55 C56 1.461(12) . ?
C57 C58 1.501(14) . ?
F1 B1 1.358(10) . ?
F2 B1 1.371(9) . ?
F3 B1 1.378(10) . ?
F4 B1 1.391(10) . ?
B2 F6 1.357(10) . ?
B2 F7 1.356(10) . ?
B2 F8 1.367(10) . ?
B2 F5 1.391(10) . ?
B3 F11 1.324(14) . ?
B3 F9 1.324(13) . ?
B3 F10 1.326(13) . ?
B3 F12 1.332(15) . ?
N1S C1S 1.192(12) . ?
C1S C2S 1.456(13) . ?
N2S C3S 1.185(14) . ?
C3S C4S 1.422(14) . ?
N3S C5S 1.166(12) . ?
C5S C6S 1.442(13) . ?
N4S C7S 1.196(16) . ?
N4S C12S 1.68(5) 1_455 ?
C7S C8S 1.418(16) . ?
C7S C12S 1.77(5) 1_455 ?
N5S C9S 1.187(15) . ?
C9S C10S 1.407(15) . ?
N6S C11S 1.205(17) . ?
C11S C12S 1.454(18) . ?
C12S N4S 1.68(5) 1_655 ?
C12S C7S 1.77(5) 1_655 ?

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
N2 Cd1 N3 172.9(2) . . ?
N2 Cd1 O1W 88.98(18) . . ?
N3 Cd1 O1W 87.77(19) . . ?
N2 Cd1 N4 93.8(2) . . ?
N3 Cd1 N4 91.9(2) . . ?
O1W Cd1 N4 81.4(2) . . ?
N2 Cd1 N5 88.5(2) . . ?
N3 Cd1 N5 96.6(2) . . ?
O1W Cd1 N5 161.0(2) . . ?
N4 Cd1 N5 80.0(2) . . ?
N2 Cd1 O4 109.33(16) . . ?
N3 Cd1 O4 67.59(17) . . ?
O1W Cd1 O4 123.69(16) . . ?
N4 Cd1 O4 144.9(2) . . ?
N5 Cd1 O4 74.8(2) . . ?
N2 Cd1 O3 66.42(17) . . ?
N3 Cd1 O3 106.67(18) . . ?
O1W Cd1 O3 75.77(16) . . ?
N4 Cd1 O3 149.7(2) . . ?
N5 Cd1 O3 120.12(19) . . ?
O4 Cd1 O3 65.43(14) . . ?
C9 O2 C10 115.7(5) . . ?
C31 O3 C32 119.0(5) . . ?
C31 O3 Cd1 115.1(4) . . ?
C32 O3 Cd1 125.9(4) . . ?
C41 O4 C42 119.4(5) . . ?
C41 O4 Cd1 117.6(4) . . ?
C42 O4 Cd1 122.2(3) . . ?
C46 O5 C49 116.6(5) . . ?
C51 O6 C50 112.6(5) . . ?
C53 O7 C52 112.7(5) . . ?
C47 O8 C54 116.7(5) . . ?
C19 N1 C20 120.4(5) . . ?
C19 N1 C22 119.1(5) . . ?
C20 N1 C22 120.5(5) . . ?
C24 N2 C23 119.3(6) . . ?
C24 N2 Cd1 117.4(5) . . ?
C23 N2 Cd1 122.6(4) . . ?
C34 N3 C33 118.5(6) . . ?
C34 N3 Cd1 119.6(5) . . ?
C33 N3 Cd1 121.9(4) . . ?
C55 N4 Cd1 176.6(7) . . ?
C57 N5 Cd1 169.3(7) . . ?
C8 C1 C2 120.0(7) . . ?
C4 C2 C1 118.2(7) . . ?
C4 C2 C3 122.6(7) . . ?
C1 C2 C3 119.1(7) . . ?
C2 C4 C5 123.0(7) . . ?
C4 C5 C7 118.5(7) . . ?
C4 C5 C6 121.9(6) . . ?
C7 C5 C6 119.6(7) . . ?
C8 C7 C5 119.8(7) . . ?
C7 C8 C1 120.5(6) . . ?
C7 C8 C9 122.2(6) . . ?
C1 C8 C9 117.3(6) . . ?
O1 C9 O2 124.7(6) . . ?
O1 C9 C8 123.6(6) . . ?
O2 C9 C8 111.7(6) . . ?
O2 C10 C11 111.8(5) . . ?
C16 C11 C12 118.4(6) . . ?
C16 C11 C10 119.3(6) . . ?
C12 C11 C10 122.2(6) . . ?
C13 C12 C11 120.7(6) . . ?
C12 C13 C14 120.5(6) . . ?
C15 C14 C13 118.2(5) . . ?
C15 C14 C17 122.6(5) . . ?
C13 C14 C17 119.2(6) . . ?
C14 C15 C16 121.5(6) . . ?
C15 C16 C11 120.5(6) . . ?
C18 C17 C21 117.1(5) . . ?
C18 C17 C14 120.8(5) . . ?
C21 C17 C14 122.0(5) . . ?
C19 C18 C17 121.2(6) . . ?
N1 C19 C18 120.3(6) . . ?
N1 C20 C21 120.8(5) . . ?
C20 C21 C17 120.3(6) . . ?
N1 C22 C22 109.9(6) . 2_765 ?
N2 C23 C31 120.8(6) . . ?
N2 C23 C27 121.2(6) . . ?
C31 C23 C27 118.0(7) . . ?
N2 C24 C25 123.0(7) . . ?
C26 C25 C24 118.8(7) . . ?
C25 C26 C27 121.0(7) . . ?
C28 C27 C26 124.2(7) . . ?
C28 C27 C23 119.1(7) . . ?
C26 C27 C23 116.7(7) . . ?
C29 C28 C27 121.0(7) . . ?
C28 C29 C30 121.4(8) . . ?
C31 C30 C29 118.7(7) . . ?
C30 C31 O3 124.4(6) . . ?
C30 C31 C23 121.8(7) . . ?
O3 C31 C23 113.8(6) . . ?
O3 C32 C44 112.6(5) . . ?
N3 C33 C37 122.1(6) . . ?
N3 C33 C41 119.5(6) . . ?
C37 C33 C41 118.4(6) . . ?
N3 C34 C35 122.4(7) . . ?
C36 C35 C34 119.2(7) . . ?
C35 C36 C37 120.2(7) . . ?
C36 C37 C33 117.6(7) . . ?
C36 C37 C38 123.5(7) . . ?
C33 C37 C38 119.0(7) . . ?
C39 C38 C37 120.7(7) . . ?
C38 C39 C40 121.4(7) . . ?
C41 C40 C39 119.1(6) . . ?
C40 C41 O4 125.3(6) . . ?
C40 C41 C33 121.4(6) . . ?
O4 C41 C33 113.3(6) . . ?
O4 C42 C43 114.7(5) . . ?
C44 C43 C48 117.8(6) . . ?
C44 C43 C42 125.3(5) . . ?
C48 C43 C42 116.5(5) . . ?
C45 C44 C43 120.1(5) . . ?
C45 C44 C32 117.7(6) . . ?
C43 C44 C32 122.0(6) . . ?
C46 C45 C44 121.6(6) . . ?
O5 C46 C45 124.9(6) . . ?
O5 C46 C47 116.2(5) . . ?
C45 C46 C47 118.8(6) . . ?
O8 C47 C48 125.0(5) . . ?
O8 C47 C46 115.5(5) . . ?
C48 C47 C46 119.5(5) . . ?
C47 C48 C43 122.1(6) . . ?
O5 C49 C50 109.3(5) . . ?
O6 C50 C49 110.6(6) . . ?
O6 C51 C52 110.3(5) . . ?
O7 C52 C51 108.2(5) . . ?
O7 C53 C54 112.2(5) . 2_345 ?
O8 C54 C53 107.3(5) . 2_345 ?
N4 C55 C56 178.1(10) . . ?
N5 C57 C58 179.5(11) . . ?
F1 B1 F2 109.0(7) . . ?
F1 B1 F3 110.9(7) . . ?
F2 B1 F3 109.6(7) . . ?
F1 B1 F4 108.0(7) . . ?
F2 B1 F4 110.0(7) . . ?
F3 B1 F4 109.3(7) . . ?
F6 B2 F7 108.8(7) . . ?
F6 B2 F8 109.4(7) . . ?
F7 B2 F8 111.4(7) . . ?
F6 B2 F5 112.9(8) . . ?
F7 B2 F5 107.3(7) . . ?
F8 B2 F5 107.0(6) . . ?
F11 B3 F9 108.2(11) . . ?
F11 B3 F10 111.3(11) . . ?
F9 B3 F10 111.4(10) . . ?
F11 B3 F12 109.6(12) . . ?
F9 B3 F12 108.8(11) . . ?
F10 B3 F12 107.5(12) . . ?
N1S C1S C2S 179.1(13) . . ?
N2S C3S C4S 178.2(16) . . ?
N3S C5S C6S 178.2(16) . . ?
C7S N4S C12S 74(3) . 1_455 ?
N4S C7S C8S 174(2) . . ?
N4S C7S C12S 66(3) . 1_455 ?
C8S C7S C12S 114(3) . 1_455 ?
N5S C9S C10S 177.2(17) . . ?
N6S C11S C12S 150(4) . . ?
C11S C12S N4S 148(6) . 1_655 ?
C11S C12S C7S 170(5) . 1_655 ?
N4S C12S C7S 40.4(11) 1_655 1_655 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.292
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.120

# Attachment '- CCDC-795069.cif'

data_dm72
_database_code_depnum_ccdc_archive 'CCDC 795069'
#TrackingRef '- CCDC-795069.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104 H134 B2 Cd2 Cl4 F8 N14 O36'
_chemical_formula_weight         2696.47

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'
B B 0.0013 0.0007 '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'
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           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   17.006(2)
_cell_length_b                   18.712(2)
_cell_length_c                   19.944(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.151(2)
_cell_angle_gamma                90.00
_cell_volume                     6204.2(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2780
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5013
_exptl_absorpt_correction_T_max  0.5633
_exptl_absorpt_process_details   sadabs
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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_reflns_number            38654
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         20.82
_reflns_number_total             6488
_reflns_number_gt                4890
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL XP'
_computing_publication_material  'Bruker SHELXTL XCIF'
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.006 0.354 1331 439 ' '
_platon_squeeze_details          
;
The unit cell contains 16 molecules of nitromethane which have been
treated as a diffuse contribution to the overall scattering without
specific atom positions by SQUEEZE/PLATON.

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.

The non-coordinating chloride anion is disordered over three positions
which were modelled as 45%, 45% and 10% occupancy and restrained with SIMU
to have comparable thermal parameters. There was also evidence of disorder
at the (H2O)2Cd(mu-Cl)2Cd(H2O)2 core, but this could not be modelled
satisfactorily. As a result, the final structure displays elongated
thermal parameters for these atoms.
;

_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^)+(0.2000P)^2^+0.0000P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6488
_refine_ls_number_parameters     640
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.1195
_refine_ls_wR_factor_ref         0.3638
_refine_ls_wR_factor_gt          0.3443
_refine_ls_goodness_of_fit_ref   1.537
_refine_ls_restrained_S_all      1.544
_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 0.01314(6) 0.06495(6) 0.07245(7) 0.1493(8) Uani 1 1 d . . .
Cl1 Cl 0.06881(14) -0.06648(15) 0.05348(19) 0.1159(13) Uani 1 1 d . . .
O1W O -0.0351(10) 0.1831(7) 0.0924(9) 0.253(8) Uani 1 1 d . . .
H1WA H -0.0755 0.1993 0.0528 0.379 Uiso 1 1 d R . .
H1WB H -0.0589 0.1814 0.1330 0.379 Uiso 1 1 d R . .
O2W O 0.0951(6) 0.0585(8) 0.1835(6) 0.200(6) Uani 1 1 d . . .
H2WA H 0.1510 0.0523 0.1792 0.300 Uiso 1 1 d R . .
H2WB H 0.0785 0.0172 0.2074 0.300 Uiso 1 1 d R . .
O3 O -0.3574(3) 0.0559(3) 0.1519(3) 0.0690(16) Uani 1 1 d . . .
O4 O -0.6023(3) 0.1267(3) 0.0552(3) 0.0651(15) Uani 1 1 d . . .
O5 O -0.6244(3) 0.0030(3) 0.3204(2) 0.0627(15) Uani 1 1 d . . .
O6 O -0.6924(4) 0.0552(3) 0.4324(3) 0.0766(17) Uani 1 1 d . . .
O7 O -0.6445(5) 0.1144(4) 0.5605(4) 0.118(3) Uani 1 1 d . . .
O8 O -0.5198(3) 0.0530(3) 0.6704(3) 0.0536(13) Uani 1 1 d . . .
N2 N -0.0956(5) 0.0195(5) 0.1088(6) 0.112(3) Uani 1 1 d . . .
N3 N -0.8807(6) 0.1207(6) 0.0355(6) 0.119(4) Uani 1 1 d . . .
C23 C -0.5055(5) -0.0038(4) 0.2793(4) 0.0494(19) Uani 1 1 d . . .
C24 C -0.4587(5) 0.0190(4) 0.2333(4) 0.053(2) Uani 1 1 d . . .
H24A H -0.4066 -0.0008 0.2365 0.064 Uiso 1 1 calc R . .
C25 C -0.4861(5) 0.0695(4) 0.1834(4) 0.056(2) Uani 1 1 d . . .
C26 C -0.5613(5) 0.0976(4) 0.1773(4) 0.059(2) Uani 1 1 d . . .
C27 C -0.6088(5) 0.0743(4) 0.2229(4) 0.053(2) Uani 1 1 d . . .
H27A H -0.6613 0.0936 0.2189 0.064 Uiso 1 1 calc R . .
C28 C -0.5819(5) 0.0254(4) 0.2722(4) 0.0509(19) Uani 1 1 d . . .
C29 C -0.4325(5) 0.0921(4) 0.1361(5) 0.065(2) Uani 1 1 d . . .
H29A H -0.4595 0.0816 0.0881 0.079 Uiso 1 1 calc R . .
H29B H -0.4233 0.1443 0.1402 0.079 Uiso 1 1 calc R . .
C30 C -0.3069(5) 0.0753(4) 0.1072(4) 0.065(2) Uani 1 1 d . . .
H30A H -0.2936 0.1268 0.1126 0.078 Uiso 1 1 calc R . .
H30B H -0.3350 0.0669 0.0591 0.078 Uiso 1 1 calc R . .
C31 C -0.2339(5) 0.0333(5) 0.1228(5) 0.072(2) Uani 1 1 d . . .
C32 C -0.1669(7) 0.0557(5) 0.0982(7) 0.105(4) Uani 1 1 d . . .
H32A H -0.1712 0.0988 0.0726 0.126 Uiso 1 1 calc R . .
C33 C -0.0922(6) -0.0395(7) 0.1455(7) 0.116(4) Uani 1 1 d . . .
H33A H -0.0425 -0.0645 0.1549 0.140 Uiso 1 1 calc R . .
C34 C -0.1534(7) -0.0676(5) 0.1711(7) 0.107(4) Uani 1 1 d . . .
H34A H -0.1478 -0.1116 0.1954 0.128 Uiso 1 1 calc R . .
C35 C -0.2249(6) -0.0287(5) 0.1598(5) 0.079(3) Uani 1 1 d . . .
H35A H -0.2685 -0.0458 0.1783 0.095 Uiso 1 1 calc R . .
C36 C -0.5948(5) 0.1529(4) 0.1238(4) 0.064(2) Uani 1 1 d . . .
H36A H -0.6483 0.1683 0.1304 0.077 Uiso 1 1 calc R . .
H36B H -0.5591 0.1952 0.1302 0.077 Uiso 1 1 calc R . .
C37 C -0.6682(5) 0.0791(4) 0.0383(4) 0.064(2) Uani 1 1 d . . .
H37A H -0.6676 0.0470 0.0779 0.077 Uiso 1 1 calc R . .
H37B H -0.6608 0.0491 -0.0008 0.077 Uiso 1 1 calc R . .
C38 C -0.7472(5) 0.1135(5) 0.0203(5) 0.068(2) Uani 1 1 d . . .
C39 C -0.8093(7) 0.0917(6) 0.0481(6) 0.097(3) Uani 1 1 d . . .
H39A H -0.8001 0.0526 0.0791 0.116 Uiso 1 1 calc R . .
C40 C -0.8958(7) 0.1752(6) -0.0086(8) 0.129(5) Uani 1 1 d . . .
H40A H -0.9479 0.1961 -0.0184 0.155 Uiso 1 1 calc R . .
C41 C -0.8362(6) 0.2020(6) -0.0404(7) 0.111(4) Uani 1 1 d . . .
H41A H -0.8467 0.2417 -0.0706 0.133 Uiso 1 1 calc R . .
C42 C -0.7606(6) 0.1689(5) -0.0266(5) 0.084(3) Uani 1 1 d . . .
H42A H -0.7195 0.1842 -0.0491 0.101 Uiso 1 1 calc R . .
C43 C -0.7057(5) 0.0328(6) 0.3139(5) 0.081(3) Uani 1 1 d . . .
H43A H -0.7046 0.0852 0.3074 0.097 Uiso 1 1 calc R . .
H43B H -0.7426 0.0117 0.2738 0.097 Uiso 1 1 calc R . .
C44 C -0.7340(6) 0.0162(5) 0.3769(5) 0.083(3) Uani 1 1 d . . .
H44A H -0.7921 0.0271 0.3698 0.099 Uiso 1 1 calc R . .
H44B H -0.7267 -0.0355 0.3869 0.099 Uiso 1 1 calc R . .
C45 C -0.7328(6) 0.1143(5) 0.4529(5) 0.078(3) Uani 1 1 d . . .
H45A H -0.7857 0.0987 0.4609 0.094 Uiso 1 1 calc R . .
H45B H -0.7424 0.1503 0.4157 0.094 Uiso 1 1 calc R . .
C46 C -0.6860(10) 0.1467(10) 0.5158(7) 0.179(9) Uani 1 1 d . . .
H46A H -0.6511 0.1832 0.5009 0.215 Uiso 1 1 calc R . .
H46B H -0.7250 0.1731 0.5370 0.215 Uiso 1 1 calc R . .
C47 C -0.6047(6) 0.1484(5) 0.6202(4) 0.072(2) Uani 1 1 d . . .
H47A H -0.6388 0.1871 0.6326 0.086 Uiso 1 1 calc R . .
H47B H -0.5539 0.1698 0.6131 0.086 Uiso 1 1 calc R . .
C48 C -0.5877(5) 0.0948(5) 0.6758(4) 0.066(2) Uani 1 1 d . . .
H48A H -0.5775 0.1193 0.7208 0.079 Uiso 1 1 calc R . .
H48B H -0.6351 0.0633 0.6731 0.079 Uiso 1 1 calc R . .
O1 O -0.4304(5) 0.3064(4) 0.0624(3) 0.0889(19) Uani 1 1 d . . .
O2 O -0.3011(4) 0.2717(3) 0.0850(3) 0.0798(18) Uani 1 1 d . . .
N1 N -0.4569(4) 0.0750(3) 0.4580(3) 0.0516(16) Uani 1 1 d . . .
C1 C -0.3261(6) 0.1940(5) -0.0347(5) 0.077(3) Uani 1 1 d . . .
H1A H -0.2738 0.2126 -0.0174 0.092 Uiso 1 1 calc R . .
C2 C -0.3394(7) 0.1416(5) -0.0893(5) 0.082(3) Uani 1 1 d . . .
C3 C -0.2724(6) 0.1172(6) -0.1233(5) 0.094(3) Uani 1 1 d . . .
H3A H -0.2929 0.0805 -0.1576 0.141 Uiso 1 1 calc R . .
H3B H -0.2284 0.0973 -0.0886 0.141 Uiso 1 1 calc R . .
H3C H -0.2526 0.1580 -0.1457 0.141 Uiso 1 1 calc R . .
C4 C -0.4150(7) 0.1166(5) -0.1091(5) 0.073(2) Uani 1 1 d . . .
H4A H -0.4252 0.0816 -0.1444 0.087 Uiso 1 1 calc R . .
C5 C -0.4783(6) 0.1390(5) -0.0814(5) 0.074(3) Uani 1 1 d . . .
C6 C -0.5615(7) 0.1102(6) -0.1038(6) 0.103(3) Uani 1 1 d . . .
H6A H -0.5973 0.1342 -0.0783 0.155 Uiso 1 1 calc R . .
H6B H -0.5613 0.0587 -0.0948 0.155 Uiso 1 1 calc R . .
H6C H -0.5805 0.1189 -0.1530 0.155 Uiso 1 1 calc R . .
C7 C -0.4643(7) 0.1922(5) -0.0314(5) 0.078(3) Uani 1 1 d . . .
H7A H -0.5073 0.2112 -0.0134 0.094 Uiso 1 1 calc R . .
C8 C -0.3889(6) 0.2161(5) -0.0090(4) 0.067(2) Uani 1 1 d . . .
C9 C -0.3759(8) 0.2717(5) 0.0503(5) 0.079(3) Uani 1 1 d . . .
C10 C -0.2899(6) 0.3154(5) 0.1499(5) 0.081(3) Uani 1 1 d . . .
H10A H -0.2325 0.3284 0.1654 0.097 Uiso 1 1 calc R . .
H10B H -0.3216 0.3601 0.1411 0.097 Uiso 1 1 calc R . .
C11 C -0.3172(6) 0.2729(4) 0.2045(4) 0.067(2) Uani 1 1 d . . .
C12 C -0.3882(6) 0.2910(4) 0.2240(4) 0.067(2) Uani 1 1 d . . .
H12A H -0.4178 0.3314 0.2036 0.080 Uiso 1 1 calc R . .
C13 C -0.4171(5) 0.2518(4) 0.2724(4) 0.065(2) Uani 1 1 d . . .
H13A H -0.4664 0.2646 0.2843 0.078 Uiso 1 1 calc R . .
C14 C -0.3736(5) 0.1936(4) 0.3035(4) 0.056(2) Uani 1 1 d . . .
C15 C -0.3031(5) 0.1757(5) 0.2849(4) 0.069(2) Uani 1 1 d . . .
H15A H -0.2723 0.1366 0.3065 0.083 Uiso 1 1 calc R . .
C16 C -0.2758(6) 0.2154(5) 0.2336(4) 0.072(2) Uani 1 1 d . . .
H16A H -0.2280 0.2013 0.2196 0.087 Uiso 1 1 calc R . .
C17 C -0.4035(5) 0.1520(4) 0.3566(3) 0.0500(19) Uani 1 1 d . . .
C18 C -0.4823(5) 0.1564(4) 0.3646(4) 0.0527(19) Uani 1 1 d . . .
H18A H -0.5195 0.1863 0.3352 0.063 Uiso 1 1 calc R . .
C19 C -0.5069(5) 0.1176(4) 0.4150(4) 0.058(2) Uani 1 1 d . . .
H19A H -0.5613 0.1211 0.4194 0.070 Uiso 1 1 calc R . .
C20 C -0.3801(6) 0.0682(4) 0.4501(4) 0.065(2) Uani 1 1 d . . .
H20A H -0.3451 0.0362 0.4791 0.078 Uiso 1 1 calc R . .
C21 C -0.3518(5) 0.1059(4) 0.4021(4) 0.066(2) Uani 1 1 d . . .
H21A H -0.2971 0.1013 0.3990 0.080 Uiso 1 1 calc R . .
C22 C -0.4847(5) 0.0367(4) 0.5132(4) 0.057(2) Uani 1 1 d . . .
H22A H -0.5284 0.0639 0.5274 0.068 Uiso 1 1 calc R . .
H22B H -0.4399 0.0315 0.5535 0.068 Uiso 1 1 calc R . .
B1 B 0.3045(10) 0.2410(7) -0.2221(7) 0.097(4) Uani 1 1 d . . .
F1 F 0.3124(9) 0.2658(5) -0.1594(6) 0.247(7) Uani 1 1 d . . .
F2 F 0.2588(5) 0.2871(4) -0.2688(5) 0.156(3) Uani 1 1 d . . .
F3 F 0.2785(5) 0.1732(4) -0.2295(6) 0.179(4) Uani 1 1 d . . .
F4 F 0.3786(4) 0.2425(3) -0.2363(3) 0.116(2) Uani 1 1 d . . .
Cl2A Cl -0.2049(14) -0.0043(11) 0.3473(13) 0.322(12) Uani 0.45 1 d P . .
Cl2B Cl -0.1134(11) 0.4252(10) 0.2460(11) 0.289(9) Uani 0.45 1 d PU . .
Cl2C Cl -0.090(3) 0.296(3) 0.311(3) 0.222(12) Uani 0.10 1 d PU . .

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 0.0828(9) 0.1428(11) 0.2479(16) 0.0948(9) 0.0927(9) 0.0198(6)
Cl1 0.0400(14) 0.113(2) 0.207(3) 0.108(2) 0.0540(16) 0.0263(12)
O1W 0.259(15) 0.223(14) 0.345(19) -0.026(13) 0.217(15) -0.094(12)
O2W 0.097(8) 0.326(18) 0.178(9) 0.060(10) 0.031(6) -0.029(8)
O3 0.067(4) 0.065(4) 0.084(4) 0.022(3) 0.036(3) 0.003(3)
O4 0.057(4) 0.067(4) 0.076(4) 0.006(3) 0.022(3) -0.006(3)
O5 0.059(4) 0.077(4) 0.060(3) -0.001(3) 0.031(3) 0.003(3)
O6 0.072(4) 0.079(4) 0.083(4) -0.019(3) 0.024(3) 0.022(3)
O7 0.149(7) 0.096(5) 0.089(5) -0.027(4) -0.019(5) 0.072(5)
O8 0.060(3) 0.048(3) 0.059(3) 0.002(3) 0.029(2) 0.009(3)
N2 0.070(6) 0.087(6) 0.197(10) 0.069(7) 0.068(6) 0.022(5)
N3 0.072(7) 0.126(8) 0.172(9) 0.069(7) 0.050(6) 0.018(6)
C23 0.061(5) 0.035(4) 0.059(5) -0.003(4) 0.027(4) -0.001(4)
C24 0.059(5) 0.042(4) 0.064(5) 0.003(4) 0.027(4) 0.005(4)
C25 0.065(6) 0.041(4) 0.068(5) -0.002(4) 0.031(4) 0.003(4)
C26 0.069(6) 0.037(4) 0.075(5) -0.005(4) 0.026(4) 0.010(4)
C27 0.049(5) 0.053(5) 0.062(5) -0.009(4) 0.022(4) -0.005(4)
C28 0.061(5) 0.047(5) 0.051(5) -0.011(4) 0.027(4) -0.001(4)
C29 0.052(5) 0.060(5) 0.093(6) 0.015(5) 0.035(4) 0.007(4)
C30 0.072(6) 0.059(5) 0.076(6) 0.012(4) 0.041(5) -0.001(4)
C31 0.055(6) 0.060(5) 0.110(7) 0.027(5) 0.042(5) 0.007(4)
C32 0.078(8) 0.077(7) 0.169(11) 0.064(7) 0.051(7) 0.021(6)
C33 0.065(7) 0.106(8) 0.199(13) 0.051(9) 0.074(8) 0.017(6)
C34 0.107(9) 0.073(7) 0.156(10) 0.045(7) 0.063(8) 0.015(6)
C35 0.070(6) 0.071(6) 0.113(7) 0.019(6) 0.058(5) 0.001(5)
C36 0.059(5) 0.053(5) 0.080(6) 0.005(5) 0.016(4) -0.004(4)
C37 0.074(7) 0.059(5) 0.067(5) -0.002(4) 0.029(4) 0.001(5)
C38 0.046(5) 0.075(6) 0.089(6) 0.022(5) 0.026(4) -0.006(4)
C39 0.068(7) 0.096(7) 0.136(9) 0.046(7) 0.042(6) 0.001(6)
C40 0.071(7) 0.095(8) 0.229(15) 0.067(10) 0.048(8) 0.015(6)
C41 0.069(7) 0.091(8) 0.177(11) 0.060(8) 0.036(7) -0.018(6)
C42 0.059(6) 0.078(6) 0.120(8) 0.020(6) 0.032(5) -0.002(5)
C43 0.048(6) 0.129(8) 0.072(6) 0.016(6) 0.028(4) 0.014(5)
C44 0.071(6) 0.083(7) 0.103(8) 0.004(6) 0.036(6) 0.012(5)
C45 0.077(6) 0.086(6) 0.080(6) 0.004(5) 0.036(5) 0.042(5)
C46 0.201(16) 0.229(18) 0.085(9) -0.088(11) -0.023(9) 0.135(14)
C47 0.088(7) 0.068(6) 0.063(5) -0.015(5) 0.024(5) 0.019(5)
C48 0.073(6) 0.062(5) 0.067(5) -0.001(4) 0.025(4) 0.006(5)
O1 0.110(6) 0.081(4) 0.080(4) 0.009(3) 0.032(4) 0.018(4)
O2 0.085(5) 0.069(4) 0.089(5) 0.013(3) 0.028(4) -0.020(3)
N1 0.058(5) 0.049(4) 0.054(4) -0.002(3) 0.026(3) 0.009(3)
C1 0.078(7) 0.075(6) 0.075(6) 0.029(5) 0.014(5) -0.001(5)
C2 0.106(9) 0.072(6) 0.068(6) 0.025(5) 0.017(6) 0.013(6)
C3 0.073(7) 0.121(9) 0.092(7) 0.013(6) 0.023(5) 0.022(6)
C4 0.088(8) 0.058(5) 0.072(6) 0.016(4) 0.020(6) 0.008(5)
C5 0.099(8) 0.065(6) 0.067(6) 0.004(5) 0.038(5) 0.011(5)
C6 0.105(9) 0.110(8) 0.105(8) -0.009(7) 0.043(7) -0.020(7)
C7 0.090(8) 0.072(6) 0.079(6) 0.021(5) 0.033(5) 0.009(5)
C8 0.082(7) 0.063(5) 0.064(5) 0.017(4) 0.038(5) 0.013(5)
C9 0.103(9) 0.054(6) 0.092(7) 0.020(5) 0.048(7) 0.007(6)
C10 0.095(7) 0.064(6) 0.087(7) 0.009(5) 0.025(5) -0.015(5)
C11 0.090(7) 0.049(5) 0.064(5) -0.008(4) 0.022(5) -0.022(5)
C12 0.089(7) 0.041(5) 0.071(5) 0.000(4) 0.017(5) -0.006(4)
C13 0.083(6) 0.057(5) 0.061(5) -0.002(4) 0.028(4) -0.006(5)
C14 0.069(6) 0.043(5) 0.058(5) -0.006(4) 0.015(4) -0.010(4)
C15 0.067(6) 0.062(5) 0.083(6) 0.006(5) 0.027(5) 0.005(4)
C16 0.076(6) 0.064(6) 0.086(6) 0.012(5) 0.039(5) -0.007(5)
C17 0.058(5) 0.043(4) 0.048(4) -0.008(4) 0.010(4) -0.005(4)
C18 0.058(5) 0.047(4) 0.057(5) 0.003(4) 0.022(4) 0.000(4)
C19 0.054(5) 0.055(5) 0.069(5) -0.011(4) 0.021(4) -0.003(4)
C20 0.077(7) 0.055(5) 0.068(6) 0.009(4) 0.024(5) 0.011(4)
C21 0.064(6) 0.058(5) 0.081(6) 0.002(5) 0.024(5) 0.018(4)
C22 0.071(5) 0.046(4) 0.060(5) -0.001(4) 0.027(4) 0.002(4)
B1 0.137(12) 0.073(9) 0.101(10) 0.013(7) 0.068(9) 0.020(8)
F1 0.45(2) 0.153(8) 0.214(10) 0.029(7) 0.235(12) 0.100(10)
F2 0.126(6) 0.119(6) 0.229(9) 0.037(6) 0.050(6) -0.008(5)
F3 0.141(7) 0.094(5) 0.288(11) 0.044(6) 0.016(7) -0.041(5)
F4 0.132(6) 0.102(4) 0.126(5) -0.011(4) 0.054(4) -0.024(4)
Cl2A 0.33(2) 0.29(2) 0.42(3) -0.075(19) 0.24(2) -0.067(17)
Cl2B 0.216(15) 0.311(19) 0.298(17) -0.052(15) -0.041(12) 0.057(13)
Cl2C 0.13(2) 0.23(2) 0.28(2) -0.15(2) -0.017(19) 0.104(18)

_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 N2 2.288(8) . ?
Cd1 N3 2.335(9) 1_655 ?
Cd1 O2W 2.358(12) . ?
Cd1 O1W 2.419(15) . ?
Cd1 Cl1 2.603(4) 3 ?
Cd1 Cl1 2.690(3) . ?
Cl1 Cd1 2.603(4) 3 ?
O3 C30 1.409(9) . ?
O3 C29 1.421(9) . ?
O4 C37 1.416(10) . ?
O4 C36 1.432(9) . ?
O5 C28 1.384(9) . ?
O5 C43 1.473(10) . ?
O6 C44 1.389(11) . ?
O6 C45 1.407(10) . ?
O7 C46 1.181(14) . ?
O7 C47 1.393(11) . ?
O8 C23 1.362(8) 3_456 ?
O8 C48 1.418(10) . ?
N2 C33 1.318(13) . ?
N2 C32 1.367(12) . ?
N3 C39 1.305(13) . ?
N3 C40 1.336(14) . ?
N3 Cd1 2.335(9) 1_455 ?
C23 O8 1.362(8) 3_456 ?
C23 C28 1.388(10) . ?
C23 C24 1.403(10) . ?
C24 C25 1.379(10) . ?
C25 C26 1.364(11) . ?
C25 C29 1.504(11) . ?
C26 C27 1.407(11) . ?
C26 C36 1.510(11) . ?
C27 C28 1.351(10) . ?
C30 C31 1.448(12) . ?
C31 C35 1.367(12) . ?
C31 C32 1.395(13) . ?
C33 C34 1.358(14) . ?
C34 C35 1.393(14) . ?
C37 C38 1.464(12) . ?
C38 C39 1.355(12) . ?
C38 C42 1.383(12) . ?
C40 C41 1.398(15) . ?
C41 C42 1.400(14) . ?
C43 C44 1.469(12) . ?
C45 C46 1.469(16) . ?
C47 C48 1.478(12) . ?
O1 C9 1.198(11) . ?
O2 C9 1.314(12) . ?
O2 C10 1.509(11) . ?
N1 C19 1.336(10) . ?
N1 C20 1.355(11) . ?
N1 C22 1.473(10) . ?
C1 C8 1.344(13) . ?
C1 C2 1.448(13) . ?
C2 C4 1.346(13) . ?
C2 C3 1.514(14) . ?
C4 C5 1.375(13) . ?
C5 C7 1.394(13) . ?
C5 C6 1.491(14) . ?
C7 C8 1.341(13) . ?
C8 C9 1.556(13) . ?
C10 C11 1.497(12) . ?
C11 C16 1.348(12) . ?
C11 C12 1.387(12) . ?
C12 C13 1.383(11) . ?
C13 C14 1.386(11) . ?
C14 C15 1.369(11) . ?
C14 C17 1.487(10) . ?
C15 C16 1.420(12) . ?
C17 C18 1.385(10) . ?
C17 C21 1.416(11) . ?
C18 C19 1.374(10) . ?
C20 C21 1.356(11) . ?
C22 C22 1.522(15) 3_456 ?
B1 F1 1.312(16) . ?
B1 F3 1.342(15) . ?
B1 F4 1.350(15) . ?
B1 F2 1.383(15) . ?

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
N2 Cd1 N3 175.3(3) . 1_655 ?
N2 Cd1 O2W 92.3(4) . . ?
N3 Cd1 O2W 88.6(4) 1_655 . ?
N2 Cd1 O1W 87.9(3) . . ?
N3 Cd1 O1W 87.4(4) 1_655 . ?
O2W Cd1 O1W 92.6(6) . . ?
N2 Cd1 Cl1 90.3(3) . 3 ?
N3 Cd1 Cl1 89.0(3) 1_655 3 ?
O2W Cd1 Cl1 175.6(3) . 3 ?
O1W Cd1 Cl1 91.0(5) . 3 ?
N2 Cd1 Cl1 92.1(2) . . ?
N3 Cd1 Cl1 92.6(3) 1_655 . ?
O2W Cd1 Cl1 85.9(4) . . ?
O1W Cd1 Cl1 178.6(5) . . ?
Cl1 Cd1 Cl1 90.41(8) 3 . ?
Cd1 Cl1 Cd1 89.59(8) 3 . ?
C30 O3 C29 112.1(6) . . ?
C37 O4 C36 110.4(6) . . ?
C28 O5 C43 116.3(6) . . ?
C44 O6 C45 116.5(7) . . ?
C46 O7 C47 121.1(9) . . ?
C23 O8 C48 117.0(6) 3_456 . ?
C33 N2 C32 115.7(8) . . ?
C33 N2 Cd1 123.0(6) . . ?
C32 N2 Cd1 121.1(6) . . ?
C39 N3 C40 119.2(9) . . ?
C39 N3 Cd1 120.2(7) . 1_455 ?
C40 N3 Cd1 119.6(7) . 1_455 ?
O8 C23 C28 119.1(6) 3_456 . ?
O8 C23 C24 123.6(7) 3_456 . ?
C28 C23 C24 117.4(7) . . ?
C25 C24 C23 121.9(7) . . ?
C26 C25 C24 119.8(7) . . ?
C26 C25 C29 121.0(7) . . ?
C24 C25 C29 119.2(7) . . ?
C25 C26 C27 118.6(7) . . ?
C25 C26 C36 122.3(7) . . ?
C27 C26 C36 119.1(7) . . ?
C28 C27 C26 121.8(7) . . ?
C27 C28 O5 124.3(7) . . ?
C27 C28 C23 120.6(7) . . ?
O5 C28 C23 115.0(7) . . ?
O3 C29 C25 111.2(7) . . ?
O3 C30 C31 109.5(7) . . ?
C35 C31 C32 116.0(8) . . ?
C35 C31 C30 124.8(7) . . ?
C32 C31 C30 119.2(8) . . ?
N2 C32 C31 124.0(8) . . ?
N2 C33 C34 125.9(10) . . ?
C33 C34 C35 116.6(9) . . ?
C31 C35 C34 121.7(8) . . ?
O4 C36 C26 112.7(6) . . ?
O4 C37 C38 114.9(7) . . ?
C39 C38 C42 118.0(9) . . ?
C39 C38 C37 121.4(8) . . ?
C42 C38 C37 120.6(7) . . ?
N3 C39 C38 124.7(10) . . ?
N3 C40 C41 121.0(10) . . ?
C40 C41 C42 118.4(10) . . ?
C38 C42 C41 118.6(8) . . ?
C44 C43 O5 108.4(7) . . ?
O6 C44 C43 111.5(8) . . ?
O6 C45 C46 111.2(8) . . ?
O7 C46 C45 124.4(14) . . ?
O7 C47 C48 108.3(8) . . ?
O8 C48 C47 110.6(7) . . ?
C9 O2 C10 112.7(8) . . ?
C19 N1 C20 118.7(7) . . ?
C19 N1 C22 120.7(7) . . ?
C20 N1 C22 120.7(7) . . ?
C8 C1 C2 119.0(9) . . ?
C4 C2 C1 116.4(9) . . ?
C4 C2 C3 121.8(10) . . ?
C1 C2 C3 121.8(10) . . ?
C2 C4 C5 123.8(10) . . ?
C4 C5 C7 118.3(10) . . ?
C4 C5 C6 122.9(9) . . ?
C7 C5 C6 118.7(9) . . ?
C8 C7 C5 119.0(9) . . ?
C7 C8 C1 123.4(9) . . ?
C7 C8 C9 116.7(9) . . ?
C1 C8 C9 119.9(10) . . ?
O1 C9 O2 126.7(10) . . ?
O1 C9 C8 121.6(11) . . ?
O2 C9 C8 111.6(9) . . ?
C11 C10 O2 109.5(7) . . ?
C16 C11 C12 118.7(8) . . ?
C16 C11 C10 121.6(9) . . ?
C12 C11 C10 119.7(8) . . ?
C13 C12 C11 121.7(8) . . ?
C12 C13 C14 119.7(8) . . ?
C15 C14 C13 119.0(8) . . ?
C15 C14 C17 121.0(7) . . ?
C13 C14 C17 120.0(8) . . ?
C14 C15 C16 120.4(8) . . ?
C11 C16 C15 120.5(9) . . ?
C18 C17 C21 116.5(7) . . ?
C18 C17 C14 122.4(7) . . ?
C21 C17 C14 121.1(7) . . ?
C19 C18 C17 120.3(7) . . ?
N1 C19 C18 122.3(8) . . ?
N1 C20 C21 121.8(8) . . ?
C20 C21 C17 120.4(8) . . ?
N1 C22 C22 108.7(7) . 3_456 ?
F1 B1 F3 113.9(12) . . ?
F1 B1 F4 106.3(14) . . ?
F3 B1 F4 107.3(10) . . ?
F1 B1 F2 110.6(11) . . ?
F3 B1 F2 113.0(13) . . ?
F4 B1 F2 105.2(10) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        20.82
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.912
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.151