# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

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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_932379

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H54 B2 F4 N8 O13 Zn3'
_chemical_formula_weight         1460.90

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'
Zn Zn 0.2839 1.4301 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'I4/m  '

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

_cell_length_a                   29.5937(8)
_cell_length_b                   29.5937(8)
_cell_length_c                   10.1680(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8905.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3580
_cell_measurement_theta_min      2.524
_cell_measurement_theta_max      27.817

_exptl_crystal_description       rod
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2984
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8963
_exptl_absorpt_correction_T_max  0.9037
_exptl_absorpt_process_details   SADABS;Bruker,2000

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17392
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4165
_reflns_number_gt                2863
_reflns_threshold_expression     >2sigma(I)

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

_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^)+(0.1618P)^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         4165
_refine_ls_number_parameters     334
_refine_ls_number_restraints     236
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0771
_refine_ls_wR_factor_ref         0.2415
_refine_ls_wR_factor_gt          0.2233
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.173
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001

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
Zn1 Zn 0.0000 0.0000 0.14489(6) 0.03808(17) Uani 1 4 d S . .
Zn2 Zn 0.17847(2) 0.17839(2) 0.5000 0.05947(19) Uani 1 2 d S . .
O1W O 0.0000 0.0000 0.3355(5) 0.102(2) Uani 1 4 d S . .
O1 O 0.19521(10) 0.19528(10) 0.2393(3) 0.1027(10) Uani 1 1 d U . .
O2 O 0.14979(9) 0.14970(9) 0.3502(2) 0.0720(8) Uani 1 1 d . . .
O3 O 0.04770(8) 0.04748(8) 0.1090(2) 0.0655(7) Uani 1 1 d . . .
C1 C 0.16296(19) 0.16312(19) 0.0000 0.0638(15) Uani 1 2 d S . .
H1A H 0.1850 0.1855 0.0000 0.077 Uiso 1 2 calc SR . .
C2 C 0.14704(12) 0.14699(12) 0.1166(3) 0.0551(9) Uani 1 1 d . . .
C3 C 0.11413(11) 0.11449(11) 0.1173(3) 0.0512(9) Uani 1 1 d . . .
H3A H 0.1028 0.1039 0.1969 0.061 Uiso 1 1 calc R . .
C4 C 0.09763(16) 0.09735(15) 0.0000 0.0494(12) Uani 1 2 d S . .
C5 C 0.06072(16) 0.06116(16) 0.0000 0.0517(13) Uani 1 2 d S . .
C6 C 0.16591(15) 0.16589(14) 0.2448(3) 0.0719(12) Uani 1 1 d . . .
N1 N 0.16859(18) 0.24615(17) 0.5000 0.0849(15) Uani 1 2 d SU . .
N2 N 0.16841(18) 0.75377(16) 0.5000 0.0829(15) Uani 1 2 d SU . .
N3 N 0.1761(4) 0.4598(3) 0.5702(12) 0.168(2) Uani 0.50 1 d PU . .
N4 N 0.1763(4) 0.5402(4) 0.5722(12) 0.168(3) Uani 0.50 1 d PU . .
C11 C 0.1346(3) 0.2630(3) 0.4461(10) 0.100(2) Uani 0.50 1 d PU . .
C12 C 0.1285(3) 0.3107(3) 0.4332(11) 0.115(3) Uani 0.50 1 d PU . .
C13 C 0.1608(3) 0.3384(3) 0.5000 0.126(2) Uani 1 2 d SU . .
C14 C 0.1960(4) 0.3201(3) 0.4406(11) 0.113(3) Uani 0.50 1 d PU . .
C15 C 0.2001(3) 0.2731(3) 0.4247(10) 0.096(2) Uani 0.50 1 d PU . .
C16 C 0.1899(5) 0.4154(4) 0.5961(15) 0.155(3) Uani 0.50 1 d PU . .
C17 C 0.1563(3) 0.3871(3) 0.5000 0.154(2) Uani 1 2 d SU . .
C18 C 0.1223(4) 0.4140(4) 0.5539(16) 0.166(2) Uani 0.50 1 d PU . .
C19 C 0.1344(4) 0.4607(3) 0.5000 0.172(2) Uani 1 2 d SU . .
C20 C 0.1040(6) 0.4996(5) 0.5944(18) 0.182(2) Uani 0.50 1 d PU . .
C21 C 0.1345(4) 0.5389(3) 0.5000 0.178(2) Uani 1 2 d SU . .
C22 C 0.1226(4) 0.5862(3) 0.5000 0.185(3) Uani 1 2 d SU . .
C23 C 0.1565(3) 0.6139(3) 0.5000 0.156(2) Uani 1 2 d SU . .
C24 C 0.1904(4) 0.5844(4) 0.4037(15) 0.149(3) Uani 0.50 1 d PU . .
C25 C 0.1344(3) 0.7365(3) 0.4480(10) 0.101(2) Uani 0.50 1 d PU . .
C26 C 0.1281(3) 0.6894(3) 0.4321(12) 0.119(3) Uani 0.50 1 d PU . .
C27 C 0.1608(3) 0.6614(3) 0.5000 0.130(2) Uani 1 2 d SU . .
C28 C 0.1957(4) 0.6791(3) 0.5598(11) 0.117(3) Uani 0.50 1 d PU . .
C29 C 0.2002(3) 0.7269(3) 0.5771(10) 0.099(2) Uani 0.50 1 d PU . .
C30 C 0.2361(5) 0.4058(5) 0.6618(17) 0.154(5) Uani 0.50 1 d PU . .
C31 C 0.2355(5) 0.5940(5) 0.3382(17) 0.153(5) Uani 0.50 1 d PU . .
C32 C 0.0653(5) 0.4997(5) 0.5000 0.201(3) Uani 1 2 d SU . .
C33 C 0.0779(6) 0.3996(5) 0.5997(17) 0.183(4) Uani 0.50 1 d PU . .
C34 C 0.0791(6) 0.6006(5) 0.3928(19) 0.209(6) Uani 0.50 1 d PU . .
F2 F 0.2452(3) 0.5007(3) 0.6298(12) 0.220(4) Uani 0.50 1 d PDU . .
B1 B 0.1967(5) 0.5000(7) 0.6427(15) 0.183(3) Uani 0.50 1 d PDU . .
F1 F 0.1900(5) 0.4998(4) 0.7847(13) 0.282(5) Uani 0.50 1 d PDU . .

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
Zn1 0.0469(2) 0.0469(2) 0.0204(3) 0.000 0.000 0.000
Zn2 0.0719(4) 0.0716(4) 0.0349(3) 0.000 0.000 -0.0210(3)
O1W 0.142(3) 0.142(3) 0.023(2) 0.000 0.000 0.000
O1 0.126(2) 0.129(2) 0.0521(16) -0.0092(15) -0.0089(15) -0.0752(18)
O2 0.0910(17) 0.0928(18) 0.0321(11) -0.0015(12) -0.0001(12) -0.0325(14)
O3 0.0672(14) 0.0682(14) 0.0611(14) 0.0054(12) 0.0029(12) -0.0297(12)
C1 0.072(3) 0.078(3) 0.042(3) 0.000 0.000 -0.027(3)
C2 0.066(2) 0.067(2) 0.0333(16) -0.0008(15) 0.0027(15) -0.0145(17)
C3 0.0582(19) 0.0593(19) 0.0363(15) 0.0020(14) 0.0036(14) -0.0111(16)
C4 0.054(3) 0.049(3) 0.046(2) 0.000 0.000 0.005(2)
C5 0.047(3) 0.050(3) 0.058(3) 0.000 0.000 -0.006(2)
C6 0.091(3) 0.084(3) 0.041(2) -0.0033(18) -0.0045(19) -0.026(2)
N1 0.085(3) 0.068(3) 0.101(3) 0.000 0.000 -0.012(2)
N2 0.080(3) 0.063(3) 0.105(3) 0.000 0.000 0.009(2)
N3 0.150(4) 0.092(4) 0.262(5) -0.004(4) -0.004(4) -0.011(4)
N4 0.156(4) 0.114(4) 0.235(5) 0.008(4) -0.005(4) 0.003(4)
C11 0.095(4) 0.073(3) 0.131(4) 0.004(3) -0.012(4) -0.005(3)
C12 0.103(4) 0.076(4) 0.168(5) 0.001(4) -0.016(4) -0.005(4)
C13 0.111(4) 0.071(3) 0.194(4) 0.000 0.000 -0.012(3)
C14 0.101(4) 0.077(4) 0.160(5) 0.017(4) -0.004(4) -0.018(4)
C15 0.097(4) 0.073(4) 0.118(4) 0.014(3) 0.005(4) -0.019(3)
C16 0.137(5) 0.080(4) 0.248(5) 0.007(5) -0.001(5) -0.013(4)
C17 0.131(4) 0.084(4) 0.247(5) 0.000 0.000 -0.012(4)
C18 0.147(4) 0.083(4) 0.267(5) -0.003(4) 0.005(4) -0.014(4)
C19 0.152(4) 0.098(4) 0.267(5) 0.000 0.000 -0.009(4)
C20 0.171(4) 0.128(4) 0.245(4) 0.000(4) -0.011(4) -0.002(4)
C21 0.160(4) 0.104(4) 0.271(5) 0.000 0.000 0.003(4)
C22 0.157(5) 0.096(4) 0.301(5) 0.000 0.000 0.007(4)
C23 0.125(4) 0.079(4) 0.265(5) 0.000 0.000 0.002(3)
C24 0.124(6) 0.069(5) 0.255(7) 0.006(5) 0.001(6) -0.001(5)
C25 0.085(4) 0.075(4) 0.143(5) -0.008(4) -0.017(4) 0.005(4)
C26 0.099(4) 0.075(4) 0.184(5) -0.004(4) -0.018(4) 0.009(4)
C27 0.110(4) 0.070(3) 0.211(4) 0.000 0.000 0.014(3)
C28 0.099(4) 0.074(4) 0.178(5) 0.015(4) 0.000(4) 0.017(4)
C29 0.093(4) 0.072(4) 0.133(5) 0.013(4) -0.008(4) 0.018(4)
C30 0.138(9) 0.119(8) 0.206(11) 0.042(8) -0.025(9) 0.017(7)
C31 0.126(8) 0.126(8) 0.207(11) 0.038(8) 0.034(8) -0.028(7)
C32 0.184(6) 0.169(5) 0.249(6) 0.000 0.000 -0.001(5)
C33 0.163(7) 0.094(6) 0.291(8) -0.002(6) 0.032(7) -0.015(6)
C34 0.173(10) 0.105(8) 0.348(14) 0.012(9) -0.078(10) 0.022(8)
F2 0.200(8) 0.147(6) 0.311(10) 0.001(7) 0.036(8) -0.001(7)
B1 0.173(5) 0.110(5) 0.268(5) 0.000(5) 0.005(5) -0.003(5)
F1 0.293(10) 0.193(9) 0.359(12) 0.004(10) -0.006(11) -0.001(8)

_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
Zn1 O1W 1.938(5) . ?
Zn1 O3 2.025(2) 2 ?
Zn1 O3 2.025(2) 4 ?
Zn1 O3 2.025(2) . ?
Zn1 O3 2.025(2) 3 ?
Zn1 Zn1 2.9464(12) 9 ?
Zn2 O2 1.939(2) . ?
Zn2 O2 1.939(2) 10_556 ?
Zn2 N1 2.026(5) . ?
Zn2 N2 2.027(5) 3_655 ?
O1 C6 1.229(5) . ?
O2 C6 1.268(4) . ?
O3 C5 1.241(3) . ?
C1 C2 1.362(4) 10 ?
C1 C2 1.362(4) . ?
C2 C3 1.369(5) . ?
C2 C6 1.524(5) . ?
C3 C4 1.385(4) . ?
C4 C3 1.385(4) 10 ?
C4 C5 1.530(7) . ?
C5 O3 1.241(3) 10 ?
N1 C11 1.249(10) 10_556 ?
N1 C11 1.249(10) . ?
N1 C15 1.446(10) 10_556 ?
N1 C15 1.446(10) . ?
N2 C25 1.246(10) 10_556 ?
N2 C25 1.246(10) . ?
N2 C29 1.460(10) 10_556 ?
N2 C29 1.460(10) . ?
N2 Zn2 2.027(5) 11_566 ?
N3 C16 1.400(15) . ?
N3 N3 1.43(3) 10_556 ?
N3 C19 1.424(14) . ?
N3 B1 1.53(2) . ?
N4 C24 1.396(15) 10_556 ?
N4 C21 1.438(15) . ?
N4 N4 1.47(2) 10_556 ?
N4 B1 1.52(2) . ?
C11 C11 1.10(2) 10_556 ?
C11 C12 1.428(13) . ?
C11 C12 1.878(14) 10_556 ?
C11 C15 1.972(14) . ?
C12 C12 1.36(2) 10_556 ?
C12 C13 1.431(12) . ?
C12 C11 1.878(14) 10_556 ?
C12 C14 2.018(14) . ?
C13 C14 1.320(12) . ?
C13 C14 1.320(12) 10_556 ?
C13 C12 1.431(12) 10_556 ?
C13 C17 1.447(12) . ?
C14 C14 1.21(2) 10_556 ?
C14 C15 1.404(13) . ?
C14 C15 1.955(13) 10_556 ?
C15 C15 1.53(2) 10_556 ?
C15 C14 1.955(13) 10_556 ?
C16 C30 1.550(19) . ?
C16 C17 1.626(15) . ?
C16 C16 1.95(3) 10_556 ?
C17 C18 1.395(15) 10_556 ?
C17 C18 1.395(15) . ?
C17 C16 1.626(15) 10_556 ?
C18 C18 1.10(3) 10_556 ?
C18 C33 1.46(2) . ?
C18 C19 1.528(14) . ?
C19 N3 1.424(14) 10_556 ?
C19 C18 1.528(14) 10_556 ?
C19 C20 1.750(19) 10_556 ?
C19 C20 1.750(19) . ?
C20 C32 1.492(19) . ?
C20 C21 1.758(19) . ?
C20 C20 1.92(4) 10_556 ?
C21 N4 1.438(15) 10_556 ?
C21 C22 1.444(14) . ?
C21 C20 1.758(19) 10_556 ?
C22 C23 1.294(14) . ?
C22 C34 1.741(19) . ?
C22 C34 1.741(19) 10_556 ?
C23 C27 1.410(11) . ?
C23 C24 1.652(15) 10_556 ?
C23 C24 1.652(15) . ?
C24 N4 1.396(15) 10_556 ?
C24 C31 1.517(18) . ?
C24 C24 1.96(3) 10_556 ?
C25 C25 1.06(2) 10_556 ?
C25 C26 1.416(13) . ?
C25 C26 1.861(14) 10_556 ?
C25 C29 1.983(14) 10_556 ?
C26 C26 1.38(2) 10_556 ?
C26 C27 1.450(12) . ?
C26 C25 1.861(14) 10_556 ?
C26 C28 2.027(14) 10_556 ?
C27 C28 1.310(13) . ?
C27 C28 1.310(13) 10_556 ?
C27 C26 1.450(12) 10_556 ?
C28 C28 1.22(2) 10_556 ?
C28 C29 1.430(13) . ?
C28 C29 1.988(14) 10_556 ?
C28 C26 2.027(14) 10_556 ?
C29 C29 1.57(2) 10_556 ?
C29 C25 1.983(14) 10_556 ?
C29 C28 1.988(14) 10_556 ?
C32 C20 1.492(19) 10_556 ?
C33 C33 2.03(4) 10_556 ?
F2 B1 1.439(15) . ?
B1 F1 1.458(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
O1W Zn1 O3 100.39(7) . 2 ?
O1W Zn1 O3 100.39(7) . 4 ?
O3 Zn1 O3 88.14(2) 2 4 ?
O1W Zn1 O3 100.39(7) . . ?
O3 Zn1 O3 159.22(14) 2 . ?
O3 Zn1 O3 88.14(2) 4 . ?
O1W Zn1 O3 100.39(7) . 3 ?
O3 Zn1 O3 88.14(2) 2 3 ?
O3 Zn1 O3 159.22(14) 4 3 ?
O3 Zn1 O3 88.14(2) . 3 ?
O1W Zn1 Zn1 180.0 . 9 ?
O3 Zn1 Zn1 79.61(7) 2 9 ?
O3 Zn1 Zn1 79.61(7) 4 9 ?
O3 Zn1 Zn1 79.61(7) . 9 ?
O3 Zn1 Zn1 79.61(7) 3 9 ?
O2 Zn2 O2 103.50(15) . 10_556 ?
O2 Zn2 N1 111.72(12) . . ?
O2 Zn2 N1 111.72(12) 10_556 . ?
O2 Zn2 N2 111.67(12) . 3_655 ?
O2 Zn2 N2 111.67(12) 10_556 3_655 ?
N1 Zn2 N2 106.7(2) . 3_655 ?
C6 O2 Zn2 109.5(2) . . ?
C5 O3 Zn1 127.1(3) . . ?
C2 C1 C2 121.0(5) 10 . ?
C1 C2 C3 119.8(3) . . ?
C1 C2 C6 119.3(3) . . ?
C3 C2 C6 120.9(3) . . ?
C2 C3 C4 120.2(3) . . ?
C3 C4 C3 118.9(4) . 10 ?
C3 C4 C5 120.5(2) . . ?
C3 C4 C5 120.5(2) 10 . ?
O3 C5 O3 126.5(4) 10 . ?
O3 C5 C4 116.7(2) 10 . ?
O3 C5 C4 116.7(2) . . ?
O1 C6 O2 124.8(3) . . ?
O1 C6 C2 118.6(3) . . ?
O2 C6 C2 116.5(3) . . ?
C11 N1 C11 52.0(10) 10_556 . ?
C11 N1 C15 93.7(6) 10_556 10_556 ?
C11 N1 C15 122.0(7) . 10_556 ?
C11 N1 C15 122.0(7) 10_556 . ?
C11 N1 C15 93.7(6) . . ?
C15 N1 C15 64.0(8) 10_556 . ?
C11 N1 Zn2 120.8(5) 10_556 . ?
C11 N1 Zn2 120.8(5) . . ?
C15 N1 Zn2 116.9(5) 10_556 . ?
C15 N1 Zn2 116.9(5) . . ?
C25 N2 C25 50.2(10) 10_556 . ?
C25 N2 C29 121.6(7) 10_556 10_556 ?
C25 N2 C29 93.9(6) . 10_556 ?
C25 N2 C29 93.9(6) 10_556 . ?
C25 N2 C29 121.6(7) . . ?
C29 N2 C29 64.9(9) 10_556 . ?
C25 N2 Zn2 121.6(5) 10_556 11_566 ?
C25 N2 Zn2 121.6(5) . 11_566 ?
C29 N2 Zn2 116.5(5) 10_556 11_566 ?
C29 N2 Zn2 116.5(5) . 11_566 ?
C16 N3 N3 100.8(8) . 10_556 ?
C16 N3 C19 111.4(10) . . ?
N3 N3 C19 59.9(6) 10_556 . ?
C16 N3 B1 121.5(12) . . ?
N3 N3 B1 118.8(8) 10_556 . ?
C19 N3 B1 125.0(10) . . ?
C24 N4 C21 111.9(10) 10_556 . ?
C24 N4 N4 100.1(8) 10_556 10_556 ?
C21 N4 N4 59.3(5) . 10_556 ?
C24 N4 B1 122.3(12) 10_556 . ?
C21 N4 B1 124.2(11) . . ?
N4 N4 B1 118.2(7) 10_556 . ?
C11 C11 N1 64.0(5) 10_556 . ?
C11 C11 C12 95.3(6) 10_556 . ?
N1 C11 C12 122.5(9) . . ?
C11 C11 C12 49.2(4) 10_556 10_556 ?
N1 C11 C12 95.2(7) . 10_556 ?
C12 C11 C12 46.1(8) . 10_556 ?
C11 C11 C15 96.4(4) 10_556 . ?
N1 C11 C15 47.0(5) . . ?
C12 C11 C15 88.0(7) . . ?
C12 C11 C15 93.0(6) 10_556 . ?
C12 C12 C11 84.7(6) 10_556 . ?
C12 C12 C13 61.7(5) 10_556 . ?
C11 C12 C13 115.9(9) . . ?
C12 C12 C11 49.2(4) 10_556 10_556 ?
C11 C12 C11 35.5(7) . 10_556 ?
C13 C12 C11 93.2(7) . 10_556 ?
C12 C12 C14 87.9(4) 10_556 . ?
C11 C12 C14 90.4(7) . . ?
C13 C12 C14 40.7(5) . . ?
C11 C12 C14 89.1(6) 10_556 . ?
C14 C13 C14 54.5(10) . 10_556 ?
C14 C13 C12 94.3(7) . . ?
C14 C13 C12 120.6(8) 10_556 . ?
C14 C13 C12 120.6(8) . 10_556 ?
C14 C13 C12 94.3(7) 10_556 10_556 ?
C12 C13 C12 56.7(9) . 10_556 ?
C14 C13 C17 118.9(8) . . ?
C14 C13 C17 118.9(8) 10_556 . ?
C12 C13 C17 120.5(7) . . ?
C12 C13 C17 120.5(7) 10_556 . ?
C14 C14 C13 62.8(5) 10_556 . ?
C14 C14 C15 96.6(6) 10_556 . ?
C13 C14 C15 121.8(9) . . ?
C14 C14 C15 45.5(4) 10_556 10_556 ?
C13 C14 C15 91.1(7) . 10_556 ?
C15 C14 C15 51.1(7) . 10_556 ?
C14 C14 C12 92.1(4) 10_556 . ?
C13 C14 C12 45.0(5) . . ?
C15 C14 C12 86.8(7) . . ?
C15 C14 C12 89.4(6) 10_556 . ?
C14 C15 N1 115.5(8) . . ?
C14 C15 C15 83.4(6) . 10_556 ?
N1 C15 C15 58.0(4) . 10_556 ?
C14 C15 C14 37.9(7) . 10_556 ?
N1 C15 C14 88.9(6) . 10_556 ?
C15 C15 C14 45.5(4) 10_556 10_556 ?
C14 C15 C11 93.0(7) . . ?
N1 C15 C11 39.2(4) . . ?
C15 C15 C11 83.6(4) 10_556 . ?
C14 C15 C11 88.3(6) 10_556 . ?
N3 C16 C30 120.7(11) . . ?
N3 C16 C17 101.1(10) . . ?
C30 C16 C17 134.8(11) . . ?
N3 C16 C16 79.2(8) . 10_556 ?
C30 C16 C16 115.6(9) . 10_556 ?
C17 C16 C16 53.1(5) . 10_556 ?
C18 C17 C18 46.3(14) 10_556 . ?
C18 C17 C13 129.5(9) 10_556 . ?
C18 C17 C13 129.5(9) . . ?
C18 C17 C16 112.4(9) 10_556 . ?
C18 C17 C16 84.8(8) . . ?
C13 C17 C16 117.1(7) . . ?
C18 C17 C16 84.8(8) 10_556 10_556 ?
C18 C17 C16 112.4(9) . 10_556 ?
C13 C17 C16 117.1(7) . 10_556 ?
C16 C17 C16 73.8(11) . 10_556 ?
C18 C18 C17 66.9(7) 10_556 . ?
C18 C18 C33 108.6(10) 10_556 . ?
C17 C18 C33 127.3(11) . . ?
C18 C18 C19 69.0(6) 10_556 . ?
C17 C18 C19 101.9(10) . . ?
C33 C18 C19 126.3(12) . . ?
N3 C19 N3 60.2(11) . 10_556 ?
N3 C19 C18 111.4(10) . 10_556 ?
N3 C19 C18 90.3(8) 10_556 10_556 ?
N3 C19 C18 90.3(8) . . ?
N3 C19 C18 111.4(10) 10_556 . ?
C18 C19 C18 42.1(12) 10_556 . ?
N3 C19 C20 137.2(10) . 10_556 ?
N3 C19 C20 100.6(8) 10_556 10_556 ?
C18 C19 C20 106.1(9) 10_556 10_556 ?
C18 C19 C20 132.1(11) . 10_556 ?
N3 C19 C20 100.6(8) . . ?
N3 C19 C20 137.2(10) 10_556 . ?
C18 C19 C20 132.1(11) 10_556 . ?
C18 C19 C20 106.1(9) . . ?
C20 C19 C20 66.5(12) 10_556 . ?
C32 C20 C19 92.4(11) . . ?
C32 C20 C21 92.4(11) . . ?
C19 C20 C21 82.6(9) . . ?
C32 C20 C20 50.0(8) . 10_556 ?
C19 C20 C20 56.7(6) . 10_556 ?
C21 C20 C20 56.9(6) . 10_556 ?
N4 C21 N4 61.4(11) . 10_556 ?
N4 C21 C22 100.5(9) . . ?
N4 C21 C22 100.5(9) 10_556 . ?
N4 C21 C20 137.7(10) . 10_556 ?
N4 C21 C20 100.5(8) 10_556 10_556 ?
C22 C21 C20 121.0(9) . 10_556 ?
N4 C21 C20 100.5(8) . . ?
N4 C21 C20 137.7(10) 10_556 . ?
C22 C21 C20 121.0(9) . . ?
C20 C21 C20 66.2(12) 10_556 . ?
C23 C22 C21 115.2(11) . . ?
C23 C22 C34 114.7(8) . . ?
C21 C22 C34 114.7(8) . . ?
C23 C22 C34 114.7(8) . 10_556 ?
C21 C22 C34 114.7(8) . 10_556 ?
C34 C22 C34 77.5(14) . 10_556 ?
C22 C23 C27 134.5(10) . . ?
C22 C23 C24 97.9(7) . 10_556 ?
C27 C23 C24 118.0(7) . 10_556 ?
C22 C23 C24 97.9(7) . . ?
C27 C23 C24 118.0(7) . . ?
C24 C23 C24 72.7(11) 10_556 . ?
N4 C24 C31 121.0(11) 10_556 . ?
N4 C24 C23 102.0(10) 10_556 . ?
C31 C24 C23 134.2(10) . . ?
N4 C24 C24 79.9(8) 10_556 10_556 ?
C31 C24 C24 116.1(9) . 10_556 ?
C23 C24 C24 53.7(5) . 10_556 ?
C25 C25 N2 64.9(5) 10_556 . ?
C25 C25 C26 96.5(7) 10_556 . ?
N2 C25 C26 124.0(9) . . ?
C25 C25 C26 49.1(5) 10_556 10_556 ?
N2 C25 C26 96.3(7) . 10_556 ?
C26 C25 C26 47.4(8) . 10_556 ?
C25 C25 C29 97.4(4) 10_556 10_556 ?
N2 C25 C29 47.3(5) . 10_556 ?
C26 C25 C29 88.5(7) . 10_556 ?
C26 C25 C29 94.3(6) 10_556 10_556 ?
C26 C26 C25 83.5(7) 10_556 . ?
C26 C26 C27 61.6(5) 10_556 . ?
C25 C26 C27 114.9(9) . . ?
C26 C26 C25 49.1(5) 10_556 10_556 ?
C25 C26 C25 34.4(7) . 10_556 ?
C27 C26 C25 92.8(7) . 10_556 ?
C26 C26 C28 87.7(5) 10_556 10_556 ?
C25 C26 C28 90.7(7) . 10_556 ?
C27 C26 C28 40.1(5) . 10_556 ?
C25 C26 C28 89.2(6) 10_556 10_556 ?
C28 C27 C28 55.3(10) . 10_556 ?
C28 C27 C23 118.1(8) . . ?
C28 C27 C23 118.1(8) 10_556 . ?
C28 C27 C26 94.4(7) . 10_556 ?
C28 C27 C26 121.2(8) 10_556 10_556 ?
C23 C27 C26 120.6(7) . 10_556 ?
C28 C27 C26 121.2(8) . . ?
C28 C27 C26 94.4(7) 10_556 . ?
C23 C27 C26 120.6(7) . . ?
C26 C27 C26 56.8(10) 10_556 . ?
C28 C28 C27 62.3(5) 10_556 . ?
C28 C28 C29 97.0(6) 10_556 . ?
C27 C28 C29 121.8(9) . . ?
C28 C28 C29 45.5(4) 10_556 10_556 ?
C27 C28 C29 90.7(7) . 10_556 ?
C29 C28 C29 51.5(8) . 10_556 ?
C28 C28 C26 92.3(5) 10_556 10_556 ?
C27 C28 C26 45.5(5) . 10_556 ?
C29 C28 C26 86.4(7) . 10_556 ?
C29 C28 C26 89.3(6) 10_556 10_556 ?
C28 C29 N2 114.4(8) . . ?
C28 C29 C29 83.0(6) . 10_556 ?
N2 C29 C29 57.5(4) . 10_556 ?
C28 C29 C25 92.1(7) . 10_556 ?
N2 C29 C25 38.8(4) . 10_556 ?
C29 C29 C25 82.6(4) 10_556 10_556 ?
C28 C29 C28 37.4(8) . 10_556 ?
N2 C29 C28 88.2(6) . 10_556 ?
C29 C29 C28 45.5(4) 10_556 10_556 ?
C25 C29 C28 87.0(6) 10_556 10_556 ?
C20 C32 C20 80.1(16) . 10_556 ?
C18 C33 C33 71.4(10) . 10_556 ?
F2 B1 F1 103.0(13) . . ?
F2 B1 N4 110.1(13) . . ?
F1 B1 N4 114.6(14) . . ?
F2 B1 N3 111.5(13) . . ?
F1 B1 N3 114.8(14) . . ?
N4 B1 N3 103.0(11) . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.000 0.488 1024 150 ' '
2 0.000 0.500 0.250 27 5 ' '
3 0.000 0.500 0.750 27 5 ' '
4 0.500 0.500 -0.012 1024 150 ' '
5 0.500 0.000 0.250 27 5 ' '
6 0.500 0.000 0.750 27 5 ' '
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.109
_database_code_depnum_ccdc_archive 'CCDC 932379'
#######################################################################
#
#                 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_932380

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H27 B Cd F2 N4 O4'
_chemical_formula_weight         692.79

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'P6/m '

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

_cell_length_a                   25.4125(8)
_cell_length_b                   25.4125(8)
_cell_length_c                   19.8941(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     11126.3(8)
_cell_formula_units_Z            6
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    6147
_cell_measurement_theta_min      2.245
_cell_measurement_theta_max      20.921

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2100
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9335
_exptl_absorpt_correction_T_max  0.9393
_exptl_absorpt_process_details   SADABS;Bruker,2000

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            63215
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.02
_diffrn_reflns_theta_max         25.03
_reflns_number_total             6777
_reflns_number_gt                4859
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.1178P)^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         6777
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1816
_refine_ls_wR_factor_gt          0.1704
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

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
B1 B 0.446(3) 0.5412(18) 1.0000 0.28(2) Uani 1 2 d S . .
C1 C 0.3038(3) 0.4730(3) 0.5000 0.0617(15) Uani 1 2 d S . .
C2 C 0.2436(3) 0.4704(3) 0.5000 0.0628(15) Uani 1 2 d S . .
C3 C 0.2372(3) 0.5212(3) 0.5000 0.0700(17) Uani 1 2 d S . .
H3 H 0.2715 0.5598 0.5000 0.084 Uiso 1 2 calc SR . .
C4 C 0.1791(3) 0.5150(3) 0.5000 0.0697(17) Uani 1 2 d S . .
H4 H 0.1752 0.5494 0.5000 0.084 Uiso 1 2 calc SR . .
C5 C 0.1280(2) 0.4583(3) 0.5000 0.0553(14) Uani 1 2 d S . .
C6 C 0.1326(3) 0.4069(3) 0.5000 0.086(2) Uani 1 2 d S . .
H6 H 0.0980 0.3686 0.5000 0.104 Uiso 1 2 calc SR . .
C7 C 0.1913(3) 0.4130(3) 0.5000 0.095(3) Uani 1 2 d S . .
H7 H 0.1950 0.3784 0.5000 0.114 Uiso 1 2 calc SR . .
C8 C 0.0662(3) 0.4516(3) 0.5000 0.0567(14) Uani 1 2 d S . .
C9 C 0.4295(4) 0.5277(3) 0.6504(3) 0.136(3) Uani 1 1 d . . .
H9 H 0.4417 0.5633 0.6265 0.163 Uiso 1 1 calc R . .
C10 C 0.4268(4) 0.5301(3) 0.7187(3) 0.136(3) Uani 1 1 d . . .
H10 H 0.4358 0.5665 0.7394 0.163 Uiso 1 1 calc R . .
C11 C 0.4114(3) 0.4813(3) 0.7557(3) 0.100(2) Uani 1 1 d . . .
C12 C 0.3961(4) 0.4284(3) 0.7219(3) 0.128(3) Uani 1 1 d . . .
H12 H 0.3828 0.3924 0.7454 0.154 Uiso 1 1 calc R . .
C13 C 0.4004(4) 0.4290(3) 0.6524(3) 0.128(3) Uani 1 1 d . . .
H13 H 0.3919 0.3934 0.6303 0.154 Uiso 1 1 calc R . .
C14 C 0.4103(4) 0.4816(4) 0.8310(3) 0.115(3) Uani 1 1 d . . .
C15 C 0.4326(8) 0.5272(6) 0.8722(4) 0.204(6) Uani 1 1 d . . .
C16 C 0.379(2) 0.449(2) 0.9384(13) 0.182(13) Uani 0.651(14) 1 d P . 1
C17 C 0.3737(13) 0.4342(10) 0.8719(7) 0.193(9) Uani 0.651(14) 1 d P . 1
C18 C 0.4913(10) 0.5868(9) 0.8528(8) 0.210(10) Uani 0.651(14) 1 d P . 1
H18A H 0.5257 0.5811 0.8577 0.315 Uiso 0.651(14) 1 calc PR . 1
H18B H 0.4961 0.6191 0.8818 0.315 Uiso 0.651(14) 1 calc PR . 1
H18C H 0.4885 0.5970 0.8070 0.315 Uiso 0.651(14) 1 calc PR . 1
C19 C 0.342(3) 0.418(3) 1.0000 0.29(2) Uani 0.651(14) 2 d SP . 1
C20 C 0.284(2) 0.354(2) 1.0000 0.29(2) Uani 0.651(14) 2 d SP . 1
H20A H 0.2962 0.3239 0.9990 0.432 Uiso 0.651(14) 2 calc SPR . 1
H20B H 0.2603 0.3502 0.9611 0.432 Uiso 0.326(7) 1 calc PR . 1
H20C H 0.2612 0.3495 1.0399 0.432 Uiso 0.326(7) 1 calc PR . 1
C21 C 0.3191(11) 0.3710(11) 0.8556(9) 0.283(14) Uani 0.651(14) 1 d P . 1
H21A H 0.3188 0.3415 0.8859 0.425 Uiso 0.651(14) 1 calc PR . 1
H21B H 0.3225 0.3602 0.8102 0.425 Uiso 0.651(14) 1 calc PR . 1
H21C H 0.2821 0.3721 0.8604 0.425 Uiso 0.651(14) 1 calc PR . 1
C16' C 0.411(4) 0.449(4) 0.937(2) 0.18(2) Uani 0.349(14) 1 d P . 2
C17' C 0.4214(13) 0.4379(12) 0.8717(9) 0.107(7) Uani 0.349(14) 1 d P . 2
C18' C 0.4126(19) 0.5780(15) 0.8531(13) 0.209(17) Uani 0.349(14) 1 d P . 2
H18D H 0.4270 0.5936 0.8088 0.314 Uiso 0.349(14) 1 calc PR . 2
H18E H 0.4302 0.6107 0.8850 0.314 Uiso 0.349(14) 1 calc PR . 2
H18F H 0.3692 0.5593 0.8543 0.314 Uiso 0.349(14) 1 calc PR . 2
C19' C 0.402(5) 0.421(5) 1.0000 0.29(5) Uani 0.349(14) 2 d SP . 2
C20' C 0.345(4) 0.343(5) 1.0000 0.29(4) Uani 0.349(14) 2 d SP . 2
H20D H 0.3554 0.3218 1.0320 0.430 Uiso 0.174(7) 1 calc PR . 2
H20E H 0.3422 0.3267 0.9560 0.430 Uiso 0.174(7) 1 calc PR . 2
H20F H 0.3068 0.3397 1.0120 0.430 Uiso 0.174(7) 1 calc PR . 2
C21' C 0.4271(16) 0.3845(13) 0.8504(10) 0.159(14) Uani 0.349(14) 1 d P . 2
H21D H 0.4681 0.3934 0.8570 0.239 Uiso 0.349(14) 1 calc PR . 2
H21E H 0.4166 0.3762 0.8037 0.239 Uiso 0.349(14) 1 calc PR . 2
H21F H 0.4001 0.3497 0.8767 0.239 Uiso 0.349(14) 1 calc PR . 2
Cd2 Cd 0.411814(19) 0.47355(2) 0.5000 0.04946(18) Uani 1 2 d S . .
F1 F 0.4438(11) 0.5947(10) 1.0000 0.302(9) Uani 1 2 d S . .
F2 F 0.5183(11) 0.5809(11) 1.0000 0.331(9) Uani 1 2 d S . .
N1 N 0.4161(2) 0.47856(19) 0.6164(2) 0.0796(13) Uani 1 1 d . . .
N2 N 0.4180(6) 0.5074(6) 0.9384(3) 0.182(4) Uani 1 1 d . . .
O1 O 0.3505(2) 0.5236(2) 0.5000 0.0805(13) Uani 1 2 d S . .
O2 O 0.3060(2) 0.4260(2) 0.5000 0.0848(14) Uani 1 2 d S . .
O3 O 0.0605(2) 0.4974(2) 0.5000 0.0766(13) Uani 1 2 d S . .
O4 O 0.02116(19) 0.3987(2) 0.5000 0.0797(13) Uani 1 2 d S . .

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
B1 0.35(5) 0.30(4) 0.077(12) 0.000 0.000 0.09(4)
C1 0.043(3) 0.083(5) 0.066(4) 0.000 0.000 0.037(4)
C2 0.058(4) 0.069(4) 0.071(4) 0.000 0.000 0.038(3)
C3 0.053(4) 0.076(4) 0.090(5) 0.000 0.000 0.040(3)
C4 0.053(4) 0.080(5) 0.085(4) 0.000 0.000 0.040(4)
C5 0.039(3) 0.061(4) 0.065(4) 0.000 0.000 0.025(3)
C6 0.061(4) 0.060(4) 0.143(7) 0.000 0.000 0.033(4)
C7 0.055(4) 0.068(5) 0.172(8) 0.000 0.000 0.038(4)
C8 0.053(4) 0.075(4) 0.045(3) 0.000 0.000 0.035(4)
C9 0.244(9) 0.109(5) 0.050(3) -0.007(3) 0.002(4) 0.085(5)
C10 0.244(9) 0.109(5) 0.050(3) -0.007(3) 0.002(4) 0.085(5)
C11 0.129(5) 0.154(6) 0.041(3) -0.008(3) -0.001(3) 0.089(5)
C12 0.229(9) 0.119(5) 0.049(3) 0.012(3) 0.008(4) 0.096(5)
C13 0.229(9) 0.119(5) 0.049(3) 0.011(3) 0.008(4) 0.096(5)
C14 0.156(6) 0.159(6) 0.041(3) 0.000(4) 0.003(4) 0.088(5)
C15 0.415(19) 0.164(9) 0.050(4) 0.007(5) -0.014(7) 0.157(11)
C16 0.34(5) 0.27(3) 0.038(8) 0.004(11) 0.012(15) 0.23(3)
C17 0.22(2) 0.227(19) 0.057(7) 0.000(9) -0.033(11) 0.059(19)
C18 0.28(3) 0.22(2) 0.114(11) -0.008(13) -0.042(14) 0.11(2)
C19 0.27(5) 0.30(5) 0.15(3) 0.000 0.000 0.04(5)
C20 0.28(4) 0.30(5) 0.16(3) 0.000 0.000 0.05(5)
C21 0.27(3) 0.30(3) 0.157(16) -0.008(17) -0.048(16) 0.05(2)
C16' 0.34(8) 0.26(4) 0.037(13) 0.004(15) 0.01(2) 0.23(5)
C17' 0.15(2) 0.152(18) 0.045(9) -0.008(10) -0.028(11) 0.092(17)
C18' 0.28(5) 0.22(4) 0.113(19) -0.01(2) -0.04(2) 0.12(3)
C19' 0.27(10) 0.30(10) 0.14(5) 0.000 0.000 0.04(9)
C20' 0.27(9) 0.33(11) 0.15(4) 0.000 0.000 0.06(8)
C21' 0.28(4) 0.18(2) 0.083(13) 0.013(14) 0.034(18) 0.16(3)
Cd2 0.0561(3) 0.0662(3) 0.0416(2) 0.000 0.000 0.0421(2)
F1 0.37(2) 0.36(2) 0.137(8) 0.000 0.000 0.157(19)
F2 0.37(2) 0.41(2) 0.126(8) 0.000 0.000 0.13(2)
N1 0.126(4) 0.077(3) 0.044(2) -0.005(2) -0.001(2) 0.057(3)
N2 0.346(14) 0.266(11) 0.037(3) 0.004(5) 0.012(5) 0.231(12)
O1 0.054(3) 0.106(4) 0.095(3) 0.000 0.000 0.050(3)
O2 0.066(3) 0.094(4) 0.121(4) 0.000 0.000 0.060(3)
O3 0.064(3) 0.089(3) 0.094(3) 0.000 0.000 0.050(3)
O4 0.045(2) 0.078(3) 0.102(3) 0.000 0.000 0.020(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 F1 1.39(5) . ?
B1 N2 1.46(2) . ?
B1 N2 1.46(2) 10_557 ?
B1 F2 1.59(5) . ?
C1 O2 1.225(8) . ?
C1 O1 1.239(8) . ?
C1 C2 1.497(8) . ?
C1 Cd2 2.739(6) . ?
C2 C3 1.382(8) . ?
C2 C7 1.397(10) . ?
C3 C4 1.401(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.369(9) . ?
C5 C8 1.492(8) . ?
C6 C7 1.419(9) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O3 1.244(7) . ?
C8 O4 1.255(7) . ?
C9 N1 1.307(7) . ?
C9 C10 1.362(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.324(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.373(8) . ?
C11 C14 1.498(8) . ?
C12 C13 1.386(8) . ?
C12 H12 0.9300 . ?
C13 N1 1.324(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.295(11) . ?
C14 C17 1.36(2) . ?
C14 C17' 1.51(2) . ?
C15 N2 1.393(10) . ?
C15 C18 1.55(2) . ?
C15 C18' 1.65(4) . ?
C16 N2 1.31(5) . ?
C16 C17 1.36(3) . ?
C16 C19 1.50(5) . ?
C17 C21 1.54(2) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C16 1.50(5) 10_557 ?
C19 C20 1.55(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C16' C17' 1.38(5) . ?
C16' C19' 1.40(7) . ?
C16' N2 1.41(7) . ?
C17' C21' 1.50(3) . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?
C19' C16' 1.40(7) 10_557 ?
C19' C20' 1.78(14) . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 0.9600 . ?
C21' H21D 0.9600 . ?
C21' H21E 0.9600 . ?
C21' H21F 0.9600 . ?
Cd2 O4 2.291(4) 9_556 ?
Cd2 O3 2.292(4) 3_665 ?
Cd2 N1 2.318(4) . ?
Cd2 N1 2.318(4) 10_556 ?
Cd2 O2 2.333(4) . ?
Cd2 O1 2.457(4) . ?
O3 Cd2 2.292(4) 8_566 ?
O4 Cd2 2.291(4) 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
F1 B1 N2 109(3) . . ?
F1 B1 N2 109(3) . 10_557 ?
N2 B1 N2 114(3) . 10_557 ?
F1 B1 F2 89(3) . . ?
N2 B1 F2 116(3) . . ?
N2 B1 F2 116(3) 10_557 . ?
O2 C1 O1 121.7(6) . . ?
O2 C1 C2 120.0(6) . . ?
O1 C1 C2 118.3(6) . . ?
O2 C1 Cd2 58.0(3) . . ?
O1 C1 Cd2 63.8(3) . . ?
C2 C1 Cd2 178.0(5) . . ?
C3 C2 C7 118.8(6) . . ?
C3 C2 C1 123.6(6) . . ?
C7 C2 C1 117.7(6) . . ?
C2 C3 C4 120.2(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 120.6(6) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 120.8(6) . . ?
C6 C5 C8 118.6(6) . . ?
C4 C5 C8 120.6(6) . . ?
C5 C6 C7 118.8(6) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C2 C7 C6 120.9(6) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
O3 C8 O4 122.0(6) . . ?
O3 C8 C5 120.2(6) . . ?
O4 C8 C5 117.8(6) . . ?
N1 C9 C10 124.5(6) . . ?
N1 C9 H9 117.8 . . ?
C10 C9 H9 117.8 . . ?
C11 C10 C9 120.6(6) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 116.8(5) . . ?
C10 C11 C14 123.3(6) . . ?
C12 C11 C14 120.0(6) . . ?
C11 C12 C13 119.7(6) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
N1 C13 C12 122.3(6) . . ?
N1 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C15 C14 C17 102.4(10) . . ?
C15 C14 C11 129.5(8) . . ?
C17 C14 C11 126.7(9) . . ?
C15 C14 C17' 99.2(10) . . ?
C17 C14 C17' 47.6(11) . . ?
C11 C14 C17' 121.3(9) . . ?
C14 C15 N2 110.9(10) . . ?
C14 C15 C18 119.5(11) . . ?
N2 C15 C18 122.6(12) . . ?
C14 C15 C18' 112.7(13) . . ?
N2 C15 C18' 111.8(15) . . ?
C18 C15 C18' 72.7(15) . . ?
N2 C16 C17 103(3) . . ?
N2 C16 C19 121(3) . . ?
C17 C16 C19 134(5) . . ?
C14 C17 C16 114(3) . . ?
C14 C17 C21 131.0(13) . . ?
C16 C17 C21 114(3) . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
C16 C19 C16 110(5) 10_557 . ?
C16 C19 C20 124(3) 10_557 . ?
C16 C19 C20 124(3) . . ?
C17' C16' C19' 138(7) . . ?
C17' C16' N2 107(4) . . ?
C19' C16' N2 114(6) . . ?
C16' C17' C21' 124(3) . . ?
C16' C17' C14 103(3) . . ?
C21' C17' C14 130.8(15) . . ?
C15 C18' H18D 109.5 . . ?
C15 C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C15 C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C16' C19' C16' 128(10) 10_557 . ?
C16' C19' C20' 113(5) 10_557 . ?
C16' C19' C20' 113(5) . . ?
C19' C20' H20D 109.5 . . ?
C19' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C19' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C17' C21' H21D 109.5 . . ?
C17' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C17' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
O4 Cd2 O3 126.52(16) 9_556 3_665 ?
O4 Cd2 N1 92.07(10) 9_556 . ?
O3 Cd2 N1 87.07(11) 3_665 . ?
O4 Cd2 N1 92.07(10) 9_556 10_556 ?
O3 Cd2 N1 87.07(11) 3_665 10_556 ?
N1 Cd2 N1 174.1(2) . 10_556 ?
O4 Cd2 O2 86.12(17) 9_556 . ?
O3 Cd2 O2 147.36(17) 3_665 . ?
N1 Cd2 O2 92.24(11) . . ?
N1 Cd2 O2 92.24(11) 10_556 . ?
O4 Cd2 O1 139.44(17) 9_556 . ?
O3 Cd2 O1 94.05(17) 3_665 . ?
N1 Cd2 O1 89.80(10) . . ?
N1 Cd2 O1 89.80(10) 10_556 . ?
O2 Cd2 O1 53.32(16) . . ?
O4 Cd2 C1 112.55(19) 9_556 . ?
O3 Cd2 C1 120.94(19) 3_665 . ?
N1 Cd2 C1 91.15(11) . . ?
N1 Cd2 C1 91.15(11) 10_556 . ?
O2 Cd2 C1 26.43(18) . . ?
O1 Cd2 C1 26.89(17) . . ?
C9 N1 C13 116.0(5) . . ?
C9 N1 Cd2 123.6(4) . . ?
C13 N1 Cd2 120.3(4) . . ?
C16 N2 C15 108.9(14) . . ?
C16 N2 C16' 35(4) . . ?
C15 N2 C16' 103(2) . . ?
C16 N2 B1 122.5(19) . . ?
C15 N2 B1 128.2(17) . . ?
C16' N2 B1 114(3) . . ?
C1 O1 Cd2 89.4(4) . . ?
C1 O2 Cd2 95.6(4) . . ?
C8 O3 Cd2 173.5(4) . 8_566 ?
C8 O4 Cd2 104.9(4) . 2 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 180.0 . . . . ?
O1 C1 C2 C3 0.0 . . . . ?
Cd2 C1 C2 C3 180.0 . . . . ?
O2 C1 C2 C7 0.0 . . . . ?
O1 C1 C2 C7 180.0 . . . . ?
Cd2 C1 C2 C7 0.0 . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 180.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 C8 180.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C8 C5 C6 C7 180.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 180.0 . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C6 C5 C8 O3 180.0 . . . . ?
C4 C5 C8 O3 0.0 . . . . ?
C6 C5 C8 O4 0.0 . . . . ?
C4 C5 C8 O4 180.0 . . . . ?
N1 C9 C10 C11 1.9(13) . . . . ?
C9 C10 C11 C12 -2.8(12) . . . . ?
C9 C10 C11 C14 177.2(7) . . . . ?
C10 C11 C12 C13 3.4(11) . . . . ?
C14 C11 C12 C13 -176.5(7) . . . . ?
C11 C12 C13 N1 -3.3(12) . . . . ?
C10 C11 C14 C15 -13.2(15) . . . . ?
C12 C11 C14 C15 166.7(11) . . . . ?
C10 C11 C14 C17 150.8(18) . . . . ?
C12 C11 C14 C17 -29.3(19) . . . . ?
C10 C11 C14 C17' -151.3(15) . . . . ?
C12 C11 C14 C17' 28.6(17) . . . . ?
C17 C14 C15 N2 9.3(18) . . . . ?
C11 C14 C15 N2 176.2(8) . . . . ?
C17' C14 C15 N2 -39.1(17) . . . . ?
C17 C14 C15 C18 160.8(19) . . . . ?
C11 C14 C15 C18 -32(2) . . . . ?
C17' C14 C15 C18 112.4(18) . . . . ?
C17 C14 C15 C18' -117(2) . . . . ?
C11 C14 C15 C18' 50(2) . . . . ?
C17' C14 C15 C18' -165(2) . . . . ?
C15 C14 C17 C16 -7(3) . . . . ?
C11 C14 C17 C16 -174.5(17) . . . . ?
C17' C14 C17 C16 84(2) . . . . ?
C15 C14 C17 C21 159(3) . . . . ?
C11 C14 C17 C21 -9(4) . . . . ?
C17' C14 C17 C21 -110(4) . . . . ?
N2 C16 C17 C14 2(3) . . . . ?
C19 C16 C17 C14 167(5) . . . . ?
N2 C16 C17 C21 -166(2) . . . . ?
C19 C16 C17 C21 -2(6) . . . . ?
N2 C16 C19 C16 -32(7) . . . 10_557 ?
C17 C16 C19 C16 165(2) . . . 10_557 ?
N2 C16 C19 C20 164(5) . . . . ?
C17 C16 C19 C20 2(10) . . . . ?
C19' C16' C17' C21' -1(14) . . . . ?
N2 C16' C17' C21' 171(3) . . . . ?
C19' C16' C17' C14 167(11) . . . . ?
N2 C16' C17' C14 -22(5) . . . . ?
C15 C14 C17' C16' 37(4) . . . . ?
C17 C14 C17' C16' -62(4) . . . . ?
C11 C14 C17' C16' -175(4) . . . . ?
C15 C14 C17' C21' -157(3) . . . . ?
C17 C14 C17' C21' 104(4) . . . . ?
C11 C14 C17' C21' -9(4) . . . . ?
C17' C16' C19' C16' 158(7) . . . 10_557 ?
N2 C16' C19' C16' -13(17) . . . 10_557 ?
C17' C16' C19' C20' -51(16) . . . . ?
N2 C16' C19' C20' 137(8) . . . . ?
O2 C1 Cd2 O4 0.0 . . . 9_556 ?
O1 C1 Cd2 O4 180.0 . . . 9_556 ?
C2 C1 Cd2 O4 0.0 . . . 9_556 ?
O2 C1 Cd2 O3 180.0 . . . 3_665 ?
O1 C1 Cd2 O3 0.0 . . . 3_665 ?
C2 C1 Cd2 O3 180.0 . . . 3_665 ?
O2 C1 Cd2 N1 -92.72(10) . . . . ?
O1 C1 Cd2 N1 87.28(10) . . . . ?
C2 C1 Cd2 N1 -92.72(10) . . . . ?
O2 C1 Cd2 N1 92.72(10) . . . 10_556 ?
O1 C1 Cd2 N1 -87.28(10) . . . 10_556 ?
C2 C1 Cd2 N1 92.72(10) . . . 10_556 ?
O1 C1 Cd2 O2 180.0 . . . . ?
C2 C1 Cd2 O2 0.0 . . . . ?
O2 C1 Cd2 O1 180.0 . . . . ?
C2 C1 Cd2 O1 180.0 . . . . ?
C10 C9 N1 C13 -1.5(12) . . . . ?
C10 C9 N1 Cd2 173.6(6) . . . . ?
C12 C13 N1 C9 2.2(11) . . . . ?
C12 C13 N1 Cd2 -173.1(6) . . . . ?
O4 Cd2 N1 C9 173.1(6) 9_556 . . . ?
O3 Cd2 N1 C9 46.6(6) 3_665 . . . ?
N1 Cd2 N1 C9 39(2) 10_556 . . . ?
O2 Cd2 N1 C9 -100.7(6) . . . . ?
O1 Cd2 N1 C9 -47.4(6) . . . . ?
C1 Cd2 N1 C9 -74.3(6) . . . . ?
O4 Cd2 N1 C13 -12.0(5) 9_556 . . . ?
O3 Cd2 N1 C13 -138.5(5) 3_665 . . . ?
N1 Cd2 N1 C13 -146.4(18) 10_556 . . . ?
O2 Cd2 N1 C13 74.2(5) . . . . ?
O1 Cd2 N1 C13 127.5(5) . . . . ?
C1 Cd2 N1 C13 100.6(5) . . . . ?
C17 C16 N2 C15 4(3) . . . . ?
C19 C16 N2 C15 -163(4) . . . . ?
C17 C16 N2 C16' -82(5) . . . . ?
C19 C16 N2 C16' 110(7) . . . . ?
C17 C16 N2 B1 -169(4) . . . . ?
C19 C16 N2 B1 24(6) . . . . ?
C14 C15 N2 C16 -9(2) . . . . ?
C18 C15 N2 C16 -160(2) . . . . ?
C18' C15 N2 C16 118(2) . . . . ?
C14 C15 N2 C16' 27(3) . . . . ?
C18 C15 N2 C16' -123(4) . . . . ?
C18' C15 N2 C16' 154(4) . . . . ?
C14 C15 N2 B1 163(4) . . . . ?
C18 C15 N2 B1 13(4) . . . . ?
C18' C15 N2 B1 -70(4) . . . . ?
C17' C16' N2 C16 104(7) . . . . ?
C19' C16' N2 C16 -82(8) . . . . ?
C17' C16' N2 C15 0(5) . . . . ?
C19' C16' N2 C15 174(7) . . . . ?
C17' C16' N2 B1 -143(4) . . . . ?
C19' C16' N2 B1 30(9) . . . . ?
F1 B1 N2 C16 -134(3) . . . . ?
N2 B1 N2 C16 -11(6) 10_557 . . . ?
F2 B1 N2 C16 128(3) . . . . ?
F1 B1 N2 C15 55(6) . . . . ?
N2 B1 N2 C15 178(2) 10_557 . . . ?
F2 B1 N2 C15 -43(6) . . . . ?
F1 B1 N2 C16' -173(4) . . . . ?
N2 B1 N2 C16' -50(6) 10_557 . . . ?
F2 B1 N2 C16' 89(5) . . . . ?
O2 C1 O1 Cd2 0.0 . . . . ?
C2 C1 O1 Cd2 180.0 . . . . ?
O4 Cd2 O1 C1 0.0 9_556 . . . ?
O3 Cd2 O1 C1 180.0 3_665 . . . ?
N1 Cd2 O1 C1 -92.95(11) . . . . ?
N1 Cd2 O1 C1 92.95(11) 10_556 . . . ?
O2 Cd2 O1 C1 0.0 . . . . ?
O1 C1 O2 Cd2 0.0 . . . . ?
C2 C1 O2 Cd2 180.0 . . . . ?
O4 Cd2 O2 C1 180.0 9_556 . . . ?
O3 Cd2 O2 C1 0.0 3_665 . . . ?
N1 Cd2 O2 C1 88.08(10) . . . . ?
N1 Cd2 O2 C1 -88.08(10) 10_556 . . . ?
O1 Cd2 O2 C1 0.0 . . . . ?
O4 C8 O3 Cd2 180.0 . . . 8_566 ?
C5 C8 O3 Cd2 0.0 . . . 8_566 ?
O3 C8 O4 Cd2 0.0 . . . 2 ?
C5 C8 O4 Cd2 180.0 . . . 2 ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.003 -0.002 -0.007 7284 1686 ' '
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.069


#===END

_database_code_depnum_ccdc_archive 'CCDC 932380'