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

#######################################################################
#
#                 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_final
#TrackingRef 'ncy1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H38 Cd F6 N2 O6'
_chemical_formula_weight         869.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   39.6711(9)
_cell_length_b                   5.34180(10)
_cell_length_c                   20.2500(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.292(2)
_cell_angle_gamma                90.00
_cell_volume                     4158.47(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1366
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      19.81

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1768
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.7708
_exptl_absorpt_correction_T_max  0.9708
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       phi
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15154
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         27.51
_reflns_number_total             4752
_reflns_number_gt                3461
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1540P)^2^+0.2698P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4752
_refine_ls_number_parameters     250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.2271
_refine_ls_wR_factor_gt          0.2065
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 1.0000 0.5000 0.0551(2) Uani 1 2 d S . .
C23 C 0.09091(13) 0.9872(7) 0.5295(3) 0.0480(10) Uani 1 1 d . . .
H18 H 0.1149 0.9818 0.5356 0.058 Uiso 1 1 calc R . .
N2 N 0.15865(10) 0.0658(7) 0.72390(18) 0.0467(8) Uani 1 1 d . . .
O6 O 0.04090(7) 1.2095(6) 0.46461(18) 0.0643(9) Uani 1 1 d . . .
C25 C 0.09955(10) 0.6368(8) 0.6149(2) 0.0443(9) Uani 1 1 d . . .
O5 O 0.04549(7) 0.8298(7) 0.57320(17) 0.0665(9) Uani 1 1 d . . .
C29 C 0.15035(9) 0.3766(8) 0.64460(19) 0.0410(8) Uani 1 1 d . . .
C30 C 0.13193(10) 0.5710(8) 0.6064(2) 0.0415(8) Uani 1 1 d . . .
H16 H 0.1413 0.6565 0.5751 0.050 Uiso 1 1 calc R . .
C36 C 0.18278(9) 0.2517(7) 0.64472(19) 0.0412(8) Uani 1 1 d . . .
F3 F 0.08433(15) 1.5149(6) 0.4243(3) 0.1085(19) Uani 1 1 d . . .
C32 C 0.17567(14) -0.0500(9) 0.8466(2) 0.0531(11) Uani 1 1 d . . .
H3A H 0.1718 -0.1786 0.8778 0.064 Uiso 1 1 calc R . .
H3B H 0.2000 -0.0583 0.8456 0.064 Uiso 1 1 calc R . .
F1 F 0.12774(8) 1.2828(7) 0.46184(19) 0.0921(11) Uani 1 1 d . . .
C24 C 0.07672(10) 0.8259(8) 0.5712(2) 0.0451(9) Uani 1 1 d . . .
C35 C 0.18663(12) 0.0604(8) 0.6939(2) 0.0452(9) Uani 1 1 d . . .
C28 C 0.13646(10) 0.2531(7) 0.69430(19) 0.0432(8) Uani 1 1 d . . .
C27 C 0.10443(11) 0.3221(8) 0.7043(2) 0.0504(10) Uani 1 1 d . . .
H13 H 0.0954 0.2425 0.7371 0.060 Uiso 1 1 calc R . .
C37 C 0.20753(10) 0.2797(9) 0.6072(2) 0.0506(10) Uani 1 1 d . . .
H9 H 0.2058 0.4085 0.5756 0.061 Uiso 1 1 calc R . .
O3 O -0.00164(8) 1.3424(6) 0.57290(16) 0.0798(11) Uani 1 1 d . . .
H1O1 H -0.0177 1.3368 0.5926 0.21(5) Uiso 1 1 d R . .
H2O1 H 0.0092 1.4819 0.5826 0.47(17) Uiso 1 1 d R . .
C38 C 0.23492(8) 0.1096(6) 0.61823(16) 0.0570(11) Uani 1 1 d R . .
H8 H 0.2513 0.1227 0.5926 0.068 Uiso 1 1 calc R . .
C22 C 0.07311(10) 1.1499(7) 0.4812(2) 0.0450(9) Uani 1 1 d . . .
C26 C 0.08624(13) 0.5103(7) 0.6649(3) 0.0508(11) Uani 1 1 d . . .
H14 H 0.0646 0.5564 0.6711 0.061 Uiso 1 1 calc R . .
C40 C 0.21449(12) -0.1086(9) 0.7051(2) 0.0557(11) Uani 1 1 d . . .
H6 H 0.2168 -0.2358 0.7373 0.067 Uiso 1 1 calc R . .
C31 C 0.15368(12) -0.1091(8) 0.7765(2) 0.0537(10) Uani 1 1 d . . .
H4A H 0.1592 -0.2770 0.7641 0.064 Uiso 1 1 calc R . .
H4B H 0.1294 -0.1071 0.7776 0.064 Uiso 1 1 calc R . .
F2 F 0.08910(11) 1.1712(8) 0.37687(17) 0.1051(13) Uani 1 1 d . . .
C39 C 0.23832(13) -0.0781(11) 0.6663(3) 0.0614(12) Uani 1 1 d . . .
H7 H 0.2572 -0.1868 0.6727 0.074 Uiso 1 1 calc R . .
C33 C 0.16903(14) 0.2007(9) 0.8745(2) 0.0632(12) Uani 1 1 d . . .
H2A H 0.1446 0.2124 0.8745 0.076 Uiso 1 1 calc R . .
H2B H 0.1739 0.3308 0.8447 0.076 Uiso 1 1 calc R . .
C21 C 0.09333(13) 1.2816(9) 0.4359(3) 0.0589(11) Uani 1 1 d . . .
C34 C 0.19097(19) 0.2467(13) 0.9464(3) 0.0918(19) Uani 1 1 d . . .
H1A H 0.1868 0.1162 0.9760 0.138 Uiso 1 1 calc R . .
H1B H 0.1849 0.4054 0.9624 0.138 Uiso 1 1 calc R . .
H1C H 0.2151 0.2474 0.9462 0.138 Uiso 1 1 calc R . .

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 0.0350(3) 0.0505(3) 0.0791(4) 0.0198(2) 0.0124(2) 0.00999(17)
C23 0.038(2) 0.047(2) 0.058(3) 0.0034(18) 0.0087(18) 0.0063(16)
N2 0.050(2) 0.0429(17) 0.0434(18) 0.0029(15) 0.0036(15) 0.0020(16)
O6 0.0463(17) 0.064(2) 0.084(2) 0.0302(18) 0.0184(15) 0.0151(15)
C25 0.039(2) 0.048(2) 0.041(2) -0.0021(17) 0.0009(15) 0.0015(17)
O5 0.0412(16) 0.083(2) 0.077(2) 0.0320(18) 0.0163(15) 0.0186(15)
C29 0.0348(19) 0.042(2) 0.043(2) -0.0047(16) 0.0037(15) 0.0005(16)
C30 0.038(2) 0.0439(19) 0.041(2) -0.0005(17) 0.0056(16) -0.0002(17)
C36 0.0376(18) 0.0397(19) 0.0409(19) -0.0037(16) -0.0009(14) 0.0020(15)
F3 0.120(4) 0.068(3) 0.165(5) 0.049(2) 0.089(4) 0.0232(18)
C32 0.060(3) 0.049(2) 0.050(2) 0.0120(19) 0.013(2) 0.004(2)
F1 0.0575(17) 0.119(3) 0.106(2) 0.024(2) 0.0327(16) -0.0106(18)
C24 0.039(2) 0.047(2) 0.047(2) 0.0022(17) 0.0064(16) 0.0087(17)
C35 0.044(2) 0.042(2) 0.043(2) -0.0075(17) -0.0014(17) 0.0007(17)
C28 0.042(2) 0.041(2) 0.0402(19) -0.0008(16) -0.0016(15) 0.0026(16)
C27 0.050(2) 0.054(2) 0.048(2) 0.0095(19) 0.0125(18) -0.0012(19)
C37 0.043(2) 0.056(3) 0.051(2) -0.0013(19) 0.0068(17) 0.0033(18)
O3 0.082(2) 0.068(2) 0.087(3) 0.007(2) 0.017(2) 0.021(2)
C38 0.044(2) 0.067(3) 0.061(3) -0.009(2) 0.014(2) 0.004(2)
C22 0.043(2) 0.036(2) 0.057(2) 0.0013(17) 0.0139(17) 0.0036(16)
C26 0.039(2) 0.057(3) 0.056(3) 0.0053(19) 0.0113(19) 0.0071(17)
C40 0.058(3) 0.040(2) 0.059(3) -0.010(2) -0.005(2) 0.010(2)
C31 0.061(3) 0.039(2) 0.058(3) 0.006(2) 0.009(2) -0.007(2)
F2 0.126(3) 0.135(4) 0.065(2) -0.023(2) 0.043(2) -0.034(3)
C39 0.050(3) 0.058(3) 0.070(3) -0.011(2) 0.003(2) 0.018(2)
C33 0.079(3) 0.056(3) 0.052(3) 0.002(2) 0.012(2) 0.003(2)
C21 0.063(3) 0.053(3) 0.066(3) 0.005(2) 0.027(2) 0.005(2)
C34 0.126(5) 0.085(4) 0.058(3) -0.006(3) 0.011(3) -0.006(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 O5 2.227(3) . ?
Cd1 O5 2.227(3) 5_576 ?
Cd1 O6 2.230(3) . ?
Cd1 O6 2.230(3) 5_576 ?
Cd1 O3 2.361(3) 5_576 ?
Cd1 O3 2.361(3) . ?
C23 C22 1.367(6) . ?
C23 C24 1.417(6) . ?
C23 H18 0.9300 . ?
N2 C28 1.370(5) . ?
N2 C35 1.391(6) . ?
N2 C31 1.466(6) . ?
O6 C22 1.279(5) . ?
C25 C30 1.383(5) . ?
C25 C26 1.424(6) . ?
C25 C24 1.492(5) . ?
O5 C24 1.250(4) . ?
C29 C30 1.390(6) . ?
C29 C28 1.423(6) . ?
C29 C36 1.449(5) . ?
C30 H16 0.9300 . ?
C36 C37 1.390(5) . ?
C36 C35 1.409(6) . ?
F3 C21 1.302(5) . ?
C32 C33 1.502(7) . ?
C32 C31 1.506(7) . ?
C32 H3A 0.9700 . ?
C32 H3B 0.9700 . ?
F1 C21 1.336(5) . ?
C35 C40 1.402(6) . ?
C28 C27 1.386(6) . ?
C27 C26 1.372(6) . ?
C27 H13 0.9300 . ?
C37 C38 1.392(5) . ?
C37 H9 0.9300 . ?
O3 H1O1 0.8318 . ?
O3 H2O1 0.8580 . ?
C38 C39 1.381(7) . ?
C38 H8 0.9300 . ?
C22 C21 1.530(6) . ?
C26 H14 0.9300 . ?
C40 C39 1.381(7) . ?
C40 H6 0.9300 . ?
C31 H4A 0.9700 . ?
C31 H4B 0.9700 . ?
F2 C21 1.307(6) . ?
C39 H7 0.9300 . ?
C33 C34 1.520(7) . ?
C33 H2A 0.9700 . ?
C33 H2B 0.9700 . ?
C34 H1A 0.9600 . ?
C34 H1B 0.9600 . ?
C34 H1C 0.9600 . ?

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
O5 Cd1 O5 180.00(11) . 5_576 ?
O5 Cd1 O6 83.37(11) . . ?
O5 Cd1 O6 96.63(11) 5_576 . ?
O5 Cd1 O6 96.63(11) . 5_576 ?
O5 Cd1 O6 83.37(11) 5_576 5_576 ?
O6 Cd1 O6 180.00(9) . 5_576 ?
O5 Cd1 O3 87.54(12) . 5_576 ?
O5 Cd1 O3 92.46(12) 5_576 5_576 ?
O6 Cd1 O3 93.06(13) . 5_576 ?
O6 Cd1 O3 86.94(13) 5_576 5_576 ?
O5 Cd1 O3 92.46(12) . . ?
O5 Cd1 O3 87.54(12) 5_576 . ?
O6 Cd1 O3 86.94(13) . . ?
O6 Cd1 O3 93.06(13) 5_576 . ?
O3 Cd1 O3 180.000(1) 5_576 . ?
C22 C23 C24 127.0(4) . . ?
C22 C23 H18 116.5 . . ?
C24 C23 H18 116.5 . . ?
C28 N2 C35 108.6(4) . . ?
C28 N2 C31 126.6(4) . . ?
C35 N2 C31 124.7(4) . . ?
C22 O6 Cd1 123.3(3) . . ?
C30 C25 C26 119.2(4) . . ?
C30 C25 C24 123.0(4) . . ?
C26 C25 C24 117.7(3) . . ?
C24 O5 Cd1 129.2(3) . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 C36 133.6(4) . . ?
C28 C29 C36 106.5(3) . . ?
C25 C30 C29 119.8(4) . . ?
C25 C30 H16 120.1 . . ?
C29 C30 H16 120.1 . . ?
C37 C36 C35 119.8(4) . . ?
C37 C36 C29 134.1(4) . . ?
C35 C36 C29 106.0(4) . . ?
C33 C32 C31 115.3(4) . . ?
C33 C32 H3A 108.4 . . ?
C31 C32 H3A 108.4 . . ?
C33 C32 H3B 108.4 . . ?
C31 C32 H3B 108.4 . . ?
H3A C32 H3B 107.5 . . ?
O5 C24 C23 123.5(4) . . ?
O5 C24 C25 117.0(4) . . ?
C23 C24 C25 119.5(3) . . ?
N2 C35 C40 128.7(4) . . ?
N2 C35 C36 109.6(4) . . ?
C40 C35 C36 121.7(4) . . ?
N2 C28 C27 130.1(4) . . ?
N2 C28 C29 109.2(3) . . ?
C27 C28 C29 120.7(4) . . ?
C26 C27 C28 118.6(4) . . ?
C26 C27 H13 120.7 . . ?
C28 C27 H13 120.7 . . ?
C36 C37 C38 118.1(4) . . ?
C36 C37 H9 120.9 . . ?
C38 C37 H9 120.9 . . ?
Cd1 O3 H1O1 114.5 . . ?
Cd1 O3 H2O1 136.7 . . ?
H1O1 O3 H2O1 108.6 . . ?
C39 C38 C37 121.6(4) . . ?
C39 C38 H8 119.2 . . ?
C37 C38 H8 119.2 . . ?
O6 C22 C23 130.7(4) . . ?
O6 C22 C21 111.5(4) . . ?
C23 C22 C21 117.8(4) . . ?
C27 C26 C25 121.8(4) . . ?
C27 C26 H14 119.1 . . ?
C25 C26 H14 119.1 . . ?
C39 C40 C35 117.1(5) . . ?
C39 C40 H6 121.5 . . ?
C35 C40 H6 121.5 . . ?
N2 C31 C32 113.6(4) . . ?
N2 C31 H4A 108.8 . . ?
C32 C31 H4A 108.8 . . ?
N2 C31 H4B 108.8 . . ?
C32 C31 H4B 108.8 . . ?
H4A C31 H4B 107.7 . . ?
C40 C39 C38 121.7(4) . . ?
C40 C39 H7 119.1 . . ?
C38 C39 H7 119.1 . . ?
C32 C33 C34 113.1(5) . . ?
C32 C33 H2A 109.0 . . ?
C34 C33 H2A 109.0 . . ?
C32 C33 H2B 109.0 . . ?
C34 C33 H2B 109.0 . . ?
H2A C33 H2B 107.8 . . ?
F3 C21 F2 107.4(5) . . ?
F3 C21 F1 105.9(5) . . ?
F2 C21 F1 104.4(4) . . ?
F3 C21 C22 112.8(4) . . ?
F2 C21 C22 111.9(4) . . ?
F1 C21 C22 113.8(4) . . ?
C33 C34 H1A 109.5 . . ?
C33 C34 H1B 109.5 . . ?
H1A C34 H1B 109.5 . . ?
C33 C34 H1C 109.5 . . ?
H1A C34 H1C 109.5 . . ?
H1B C34 H1C 109.5 . . ?

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
O5 Cd1 O6 C22 13.8(4) . . . . ?
O5 Cd1 O6 C22 -166.2(4) 5_576 . . . ?
O6 Cd1 O6 C22 -5.8(7) 5_576 . . . ?
O3 Cd1 O6 C22 -73.4(4) 5_576 . . . ?
O3 Cd1 O6 C22 106.6(4) . . . . ?
O5 Cd1 O5 C24 177.7(11) 5_576 . . . ?
O6 Cd1 O5 C24 -17.3(4) . . . . ?
O6 Cd1 O5 C24 162.7(4) 5_576 . . . ?
O3 Cd1 O5 C24 76.1(4) 5_576 . . . ?
O3 Cd1 O5 C24 -103.9(4) . . . . ?
C26 C25 C30 C29 2.6(6) . . . . ?
C24 C25 C30 C29 -173.9(4) . . . . ?
C28 C29 C30 C25 -2.6(6) . . . . ?
C36 C29 C30 C25 174.8(4) . . . . ?
C30 C29 C36 C37 0.4(8) . . . . ?
C28 C29 C36 C37 178.0(4) . . . . ?
C30 C29 C36 C35 -177.4(4) . . . . ?
C28 C29 C36 C35 0.2(4) . . . . ?
Cd1 O5 C24 C23 16.9(7) . . . . ?
Cd1 O5 C24 C25 -162.2(3) . . . . ?
C22 C23 C24 O5 -7.0(7) . . . . ?
C22 C23 C24 C25 172.0(4) . . . . ?
C30 C25 C24 O5 164.4(4) . . . . ?
C26 C25 C24 O5 -12.1(6) . . . . ?
C30 C25 C24 C23 -14.7(6) . . . . ?
C26 C25 C24 C23 168.8(4) . . . . ?
C28 N2 C35 C40 -175.9(4) . . . . ?
C31 N2 C35 C40 1.8(7) . . . . ?
C28 N2 C35 C36 1.1(5) . . . . ?
C31 N2 C35 C36 178.9(4) . . . . ?
C37 C36 C35 N2 -179.0(4) . . . . ?
C29 C36 C35 N2 -0.8(4) . . . . ?
C37 C36 C35 C40 -1.7(6) . . . . ?
C29 C36 C35 C40 176.5(4) . . . . ?
C35 N2 C28 C27 176.2(4) . . . . ?
C31 N2 C28 C27 -1.5(7) . . . . ?
C35 N2 C28 C29 -1.0(5) . . . . ?
C31 N2 C28 C29 -178.7(4) . . . . ?
C30 C29 C28 N2 178.5(4) . . . . ?
C36 C29 C28 N2 0.5(4) . . . . ?
C30 C29 C28 C27 1.0(6) . . . . ?
C36 C29 C28 C27 -177.0(4) . . . . ?
N2 C28 C27 C26 -176.3(4) . . . . ?
C29 C28 C27 C26 0.6(6) . . . . ?
C35 C36 C37 C38 2.2(6) . . . . ?
C29 C36 C37 C38 -175.3(4) . . . . ?
C36 C37 C38 C39 -1.9(6) . . . . ?
Cd1 O6 C22 C23 -12.0(7) . . . . ?
Cd1 O6 C22 C21 165.5(3) . . . . ?
C24 C23 C22 O6 5.0(8) . . . . ?
C24 C23 C22 C21 -172.4(4) . . . . ?
C28 C27 C26 C25 -0.6(7) . . . . ?
C30 C25 C26 C27 -1.0(7) . . . . ?
C24 C25 C26 C27 175.7(4) . . . . ?
N2 C35 C40 C39 177.4(4) . . . . ?
C36 C35 C40 C39 0.7(7) . . . . ?
C28 N2 C31 C32 -104.2(5) . . . . ?
C35 N2 C31 C32 78.5(6) . . . . ?
C33 C32 C31 N2 61.2(6) . . . . ?
C35 C40 C39 C38 -0.3(7) . . . . ?
C37 C38 C39 C40 0.9(7) . . . . ?
C31 C32 C33 C34 177.9(5) . . . . ?
O6 C22 C21 F3 41.8(6) . . . . ?
C23 C22 C21 F3 -140.3(5) . . . . ?
O6 C22 C21 F2 -79.4(5) . . . . ?
C23 C22 C21 F2 98.5(5) . . . . ?
O6 C22 C21 F1 162.5(4) . . . . ?
C23 C22 C21 F1 -19.6(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.782
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.152
_database_code_depnum_ccdc_archive 'CCDC 635449'
#######################################################################
#
#                 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_ncy2
#TrackingRef 'ncy2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H38 F6 N2 O6 Zn'
_chemical_formula_weight         822.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   39.0836(13)
_cell_length_b                   5.2684(2)
_cell_length_c                   20.2085(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.911(2)
_cell_angle_gamma                90.00
_cell_volume                     4039.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    1366
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      19.81

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1696
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8791
_exptl_absorpt_correction_T_max  0.9700
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(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
_diffrn_measurement_method       phi
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13298
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3527
_reflns_number_gt                1964
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3527
_refine_ls_number_parameters     248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1502
_refine_ls_R_factor_gt           0.0932
_refine_ls_wR_factor_ref         0.3292
_refine_ls_wR_factor_gt          0.2804
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.18055(16) 0.2516(13) 0.6445(3) 0.0461(16) Uani 1 1 d . . .
C2 C 0.20611(18) 0.2770(16) 0.6071(4) 0.059(2) Uani 1 1 d . . .
H2 H 0.2046 0.4092 0.5760 0.071 Uiso 1 1 calc R . .
C4 C 0.2374(2) -0.0769(16) 0.6673(4) 0.064(2) Uani 1 1 d . . .
H4 H 0.2568 -0.1842 0.6776 0.076 Uiso 1 1 calc R . .
C5 C 0.2129(2) -0.1069(15) 0.7050(4) 0.062(2) Uani 1 1 d . . .
H5 H 0.2152 -0.2350 0.7375 0.074 Uiso 1 1 calc R . .
C6 C 0.18421(18) 0.0598(14) 0.6936(4) 0.0533(19) Uani 1 1 d . . .
C7 C 0.14774(16) 0.3797(14) 0.6437(3) 0.0436(16) Uani 1 1 d . . .
C8 C 0.12921(17) 0.5714(14) 0.6053(4) 0.0494(17) Uani 1 1 d . . .
H8 H 0.1389 0.6559 0.5738 0.059 Uiso 1 1 calc R . .
C9 C 0.09559(16) 0.6419(14) 0.6130(3) 0.0499(17) Uani 1 1 d . . .
C10 C 0.08227(18) 0.5173(14) 0.6630(4) 0.0542(19) Uani 1 1 d . . .
H10 H 0.0604 0.5650 0.6692 0.065 Uiso 1 1 calc R . .
C11 C 0.10059(18) 0.3271(15) 0.7030(4) 0.058(2) Uani 1 1 d . . .
H11 H 0.0914 0.2487 0.7361 0.070 Uiso 1 1 calc R . .
C12 C 0.13352(16) 0.2536(13) 0.6929(3) 0.0485(17) Uani 1 1 d . . .
C13 C 0.1511(2) -0.1104(16) 0.7770(4) 0.065(2) Uani 1 1 d . . .
H13A H 0.1563 -0.2811 0.7644 0.078 Uiso 1 1 calc R . .
H13B H 0.1265 -0.1063 0.7791 0.078 Uiso 1 1 calc R . .
C14 C 0.1737(2) -0.0516(15) 0.8464(4) 0.061(2) Uani 1 1 d . . .
H14A H 0.1696 -0.1790 0.8782 0.073 Uiso 1 1 calc R . .
H14B H 0.1983 -0.0634 0.8447 0.073 Uiso 1 1 calc R . .
C15 C 0.1674(2) 0.2027(17) 0.8724(4) 0.075(2) Uani 1 1 d . . .
H15A H 0.1426 0.2187 0.8722 0.090 Uiso 1 1 calc R . .
H15B H 0.1729 0.3315 0.8423 0.090 Uiso 1 1 calc R . .
C16 C 0.1902(3) 0.250(2) 0.9464(4) 0.096(3) Uani 1 1 d . . .
H16A H 0.1835 0.1312 0.9771 0.144 Uiso 1 1 calc R . .
H16B H 0.1864 0.4198 0.9603 0.144 Uiso 1 1 calc R . .
H16C H 0.2147 0.2275 0.9473 0.144 Uiso 1 1 calc R . .
C17 C 0.07313(16) 0.8248(14) 0.5675(4) 0.0516(18) Uani 1 1 d . . .
C18 C 0.08744(17) 0.9893(13) 0.5251(4) 0.0492(17) Uani 1 1 d . . .
H18 H 0.1118 0.9899 0.5310 0.059 Uiso 1 1 calc R . .
C19 C 0.06834(16) 1.1450(14) 0.4767(4) 0.0506(17) Uani 1 1 d . . .
C20 C 0.0883(2) 1.2844(17) 0.4307(4) 0.063(2) Uani 1 1 d . . .
F1 F 0.12262(12) 1.2979(12) 0.4564(3) 0.0978(18) Uani 1 1 d . . .
F2 F 0.08420(15) 1.1680(13) 0.3712(3) 0.109(2) Uani 1 1 d . . .
F3 F 0.07669(18) 1.5167(10) 0.4172(4) 0.117(2) Uani 1 1 d . . .
N2 N 0.15601(15) 0.0669(11) 0.7237(3) 0.0511(15) Uani 1 1 d . . .
O1 O 0.04091(12) 0.8229(11) 0.5669(3) 0.0661(15) Uani 1 1 d . . .
O2 O 0.03521(12) 1.1925(11) 0.4595(3) 0.0709(16) Uani 1 1 d . . .
O3 O -0.00035(12) 1.3239(9) 0.5716(3) 0.0802(17) Uani 1 1 d . . .
H1O1 H -0.0164 1.3183 0.5913 0.120 Uiso 1 1 d R . .
H2O1 H 0.0105 1.4634 0.5813 0.120 Uiso 1 1 d R . .
C3 C 0.23621(12) 0.0911(9) 0.6169(3) 0.070(2) Uani 1 1 d R . .
H3 H 0.2526 0.0928 0.5903 0.085 Uiso 1 1 calc R . .
Zn1 Zn 0.0000 1.0000 0.5000 0.0638(6) 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
C1 0.047(4) 0.042(4) 0.045(4) -0.004(3) 0.002(3) 0.001(3)
C2 0.055(4) 0.063(5) 0.057(4) 0.004(4) 0.006(3) 0.005(4)
C4 0.058(5) 0.059(5) 0.069(5) -0.010(4) 0.005(4) 0.013(4)
C5 0.061(4) 0.044(4) 0.070(5) -0.004(4) -0.003(4) 0.012(4)
C6 0.053(4) 0.046(4) 0.051(4) -0.002(4) -0.007(3) 0.001(3)
C7 0.043(3) 0.043(4) 0.040(4) 0.001(3) 0.000(3) 0.003(3)
C8 0.048(4) 0.048(4) 0.049(4) 0.000(3) 0.006(3) -0.003(3)
C9 0.045(4) 0.050(5) 0.050(4) -0.001(4) 0.002(3) 0.000(3)
C10 0.041(3) 0.058(5) 0.060(4) -0.002(4) 0.005(3) 0.004(3)
C11 0.056(4) 0.063(5) 0.056(4) 0.005(4) 0.013(3) -0.007(4)
C12 0.048(4) 0.041(4) 0.049(4) -0.006(3) -0.003(3) 0.004(3)
C13 0.073(5) 0.049(5) 0.064(5) 0.011(4) 0.002(4) -0.011(4)
C14 0.067(5) 0.055(5) 0.058(5) 0.013(4) 0.010(4) 0.002(4)
C15 0.097(6) 0.063(6) 0.064(5) -0.005(5) 0.020(5) 0.001(5)
C16 0.139(9) 0.080(7) 0.059(5) -0.009(5) 0.007(6) -0.008(6)
C17 0.040(3) 0.048(4) 0.062(4) -0.005(4) 0.002(3) 0.005(3)
C18 0.042(3) 0.046(4) 0.058(4) -0.001(4) 0.008(3) -0.002(3)
C19 0.041(4) 0.045(4) 0.064(5) -0.003(4) 0.010(3) -0.002(3)
C20 0.062(5) 0.056(5) 0.076(6) 0.007(5) 0.025(4) 0.007(4)
F1 0.061(3) 0.126(5) 0.108(4) 0.029(4) 0.023(3) -0.014(3)
F2 0.124(5) 0.135(6) 0.076(4) -0.024(4) 0.039(3) -0.030(4)
F3 0.121(5) 0.068(4) 0.191(7) 0.054(4) 0.092(5) 0.022(3)
N2 0.053(3) 0.047(4) 0.049(3) 0.005(3) 0.003(3) -0.002(3)
O1 0.046(3) 0.072(4) 0.078(4) 0.024(3) 0.012(2) 0.007(2)
O2 0.053(3) 0.074(4) 0.084(4) 0.030(3) 0.013(3) 0.008(3)
O3 0.081(4) 0.065(4) 0.092(4) 0.007(3) 0.014(3) 0.002(3)
C3 0.051(4) 0.084(6) 0.070(6) -0.013(5) 0.004(4) -0.005(4)
Zn1 0.0411(7) 0.0602(10) 0.0873(11) 0.0271(7) 0.0098(6) 0.0070(5)

_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
C1 C2 1.397(9) . ?
C1 C6 1.398(10) . ?
C1 C7 1.446(9) . ?
C2 C3 1.507(8) . ?
C2 H2 0.9300 . ?
C4 C3 1.341(9) . ?
C4 C5 1.369(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.398(10) . ?
C5 H5 0.9300 . ?
C6 N2 1.382(9) . ?
C7 C8 1.370(10) . ?
C7 C12 1.416(9) . ?
C8 C9 1.410(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.406(10) . ?
C9 C17 1.468(9) . ?
C10 C11 1.376(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.405(9) . ?
C11 H11 0.9300 . ?
C12 N2 1.365(9) . ?
C13 N2 1.474(9) . ?
C13 C14 1.500(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.482(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.566(12) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 O1 1.257(7) . ?
C17 C18 1.425(10) . ?
C18 C19 1.354(9) . ?
C18 H18 0.9300 . ?
C19 O2 1.282(7) . ?
C19 C20 1.537(10) . ?
C20 F3 1.311(9) . ?
C20 F1 1.319(9) . ?
C20 F2 1.324(9) . ?
O1 Zn1 2.053(5) . ?
O2 Zn1 2.033(5) . ?
O3 Zn1 2.239(5) . ?
O3 H1O1 0.8209 . ?
O3 H2O1 0.8469 . ?
C3 H3 0.9300 . ?
Zn1 O2 2.033(5) 5_576 ?
Zn1 O1 2.053(5) 5_576 ?
Zn1 O3 2.239(5) 5_576 ?

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
C2 C1 C6 119.2(6) . . ?
C2 C1 C7 134.2(7) . . ?
C6 C1 C7 106.5(6) . . ?
C1 C2 C3 120.3(7) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C3 C4 C5 126.8(7) . . ?
C3 C4 H4 116.6 . . ?
C5 C4 H4 116.6 . . ?
C4 C5 C6 118.3(8) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
N2 C6 C1 109.6(6) . . ?
N2 C6 C5 129.5(7) . . ?
C1 C6 C5 120.9(7) . . ?
C8 C7 C12 120.1(6) . . ?
C8 C7 C1 134.1(6) . . ?
C12 C7 C1 105.7(6) . . ?
C7 C8 C9 120.8(6) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 118.2(6) . . ?
C10 C9 C17 119.2(6) . . ?
C8 C9 C17 122.5(6) . . ?
C11 C10 C9 122.2(6) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C10 C11 C12 118.8(7) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
N2 C12 C11 130.2(7) . . ?
N2 C12 C7 109.8(6) . . ?
C11 C12 C7 120.0(6) . . ?
N2 C13 C14 113.6(6) . . ?
N2 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
N2 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 C13 114.0(7) . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 C16 112.2(8) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 C18 122.5(6) . . ?
O1 C17 C9 116.6(6) . . ?
C18 C17 C9 120.9(6) . . ?
C19 C18 C17 125.1(6) . . ?
C19 C18 H18 117.5 . . ?
C17 C18 H18 117.5 . . ?
O2 C19 C18 131.3(7) . . ?
O2 C19 C20 111.6(6) . . ?
C18 C19 C20 117.0(6) . . ?
F3 C20 F1 107.4(7) . . ?
F3 C20 F2 106.4(8) . . ?
F1 C20 F2 105.8(6) . . ?
F3 C20 C19 111.8(6) . . ?
F1 C20 C19 113.8(7) . . ?
F2 C20 C19 111.1(7) . . ?
C12 N2 C6 108.3(6) . . ?
C12 N2 C13 127.3(6) . . ?
C6 N2 C13 124.3(6) . . ?
C17 O1 Zn1 128.5(5) . . ?
C19 O2 Zn1 122.0(5) . . ?
Zn1 O3 H1O1 114.2 . . ?
Zn1 O3 H2O1 137.0 . . ?
H1O1 O3 H2O1 108.4 . . ?
C4 C3 C2 114.3(6) . . ?
C4 C3 H3 122.9 . . ?
C2 C3 H3 122.9 . . ?
O2 Zn1 O2 180.00(17) . 5_576 ?
O2 Zn1 O1 90.19(19) . 5_576 ?
O2 Zn1 O1 89.81(19) 5_576 5_576 ?
O2 Zn1 O1 89.81(19) . . ?
O2 Zn1 O1 90.19(19) 5_576 . ?
O1 Zn1 O1 180.0(3) 5_576 . ?
O2 Zn1 O3 90.6(2) . 5_576 ?
O2 Zn1 O3 89.4(2) 5_576 5_576 ?
O1 Zn1 O3 92.6(2) 5_576 5_576 ?
O1 Zn1 O3 87.4(2) . 5_576 ?
O2 Zn1 O3 89.4(2) . . ?
O2 Zn1 O3 90.6(2) 5_576 . ?
O1 Zn1 O3 87.4(2) 5_576 . ?
O1 Zn1 O3 92.6(2) . . ?
O3 Zn1 O3 180.000(1) 5_576 . ?

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
C6 C1 C2 C3 3.2(10) . . . . ?
C7 C1 C2 C3 -174.1(7) . . . . ?
C3 C4 C5 C6 -3.4(12) . . . . ?
C2 C1 C6 N2 -179.3(6) . . . . ?
C7 C1 C6 N2 -1.3(8) . . . . ?
C2 C1 C6 C5 -0.5(10) . . . . ?
C7 C1 C6 C5 177.5(7) . . . . ?
C4 C5 C6 N2 178.8(7) . . . . ?
C4 C5 C6 C1 0.3(11) . . . . ?
C2 C1 C7 C8 1.2(14) . . . . ?
C6 C1 C7 C8 -176.4(8) . . . . ?
C2 C1 C7 C12 177.3(7) . . . . ?
C6 C1 C7 C12 -0.3(7) . . . . ?
C12 C7 C8 C9 -1.4(11) . . . . ?
C1 C7 C8 C9 174.3(7) . . . . ?
C7 C8 C9 C10 2.5(11) . . . . ?
C7 C8 C9 C17 -172.6(7) . . . . ?
C8 C9 C10 C11 -1.5(11) . . . . ?
C17 C9 C10 C11 173.9(7) . . . . ?
C9 C10 C11 C12 -0.7(11) . . . . ?
C10 C11 C12 N2 -177.4(7) . . . . ?
C10 C11 C12 C7 1.9(11) . . . . ?
C8 C7 C12 N2 178.6(6) . . . . ?
C1 C7 C12 N2 1.8(8) . . . . ?
C8 C7 C12 C11 -0.8(10) . . . . ?
C1 C7 C12 C11 -177.6(6) . . . . ?
N2 C13 C14 C15 60.4(9) . . . . ?
C13 C14 C15 C16 177.0(7) . . . . ?
C10 C9 C17 O1 -13.6(10) . . . . ?
C8 C9 C17 O1 161.5(7) . . . . ?
C10 C9 C17 C18 168.1(6) . . . . ?
C8 C9 C17 C18 -16.8(11) . . . . ?
O1 C17 C18 C19 -5.2(11) . . . . ?
C9 C17 C18 C19 172.9(7) . . . . ?
C17 C18 C19 O2 3.7(13) . . . . ?
C17 C18 C19 C20 -173.0(7) . . . . ?
O2 C19 C20 F3 40.9(10) . . . . ?
C18 C19 C20 F3 -141.8(8) . . . . ?
O2 C19 C20 F1 162.8(7) . . . . ?
C18 C19 C20 F1 -19.8(10) . . . . ?
O2 C19 C20 F2 -77.9(8) . . . . ?
C18 C19 C20 F2 99.4(8) . . . . ?
C11 C12 N2 C6 176.7(7) . . . . ?
C7 C12 N2 C6 -2.6(8) . . . . ?
C11 C12 N2 C13 0.1(12) . . . . ?
C7 C12 N2 C13 -179.3(6) . . . . ?
C1 C6 N2 C12 2.4(8) . . . . ?
C5 C6 N2 C12 -176.2(8) . . . . ?
C1 C6 N2 C13 179.2(6) . . . . ?
C5 C6 N2 C13 0.6(12) . . . . ?
C14 C13 N2 C12 -106.3(8) . . . . ?
C14 C13 N2 C6 77.5(9) . . . . ?
C18 C17 O1 Zn1 9.8(10) . . . . ?
C9 C17 O1 Zn1 -168.4(5) . . . . ?
C18 C19 O2 Zn1 -6.2(11) . . . . ?
C20 C19 O2 Zn1 170.6(5) . . . . ?
C5 C4 C3 C2 5.8(11) . . . . ?
C1 C2 C3 C4 -5.6(9) . . . . ?
C19 O2 Zn1 O2 49(72) . . . 5_576 ?
C19 O2 Zn1 O1 -173.0(6) . . . 5_576 ?
C19 O2 Zn1 O1 7.0(6) . . . . ?
C19 O2 Zn1 O3 -80.4(6) . . . 5_576 ?
C19 O2 Zn1 O3 99.6(6) . . . . ?
C17 O1 Zn1 O2 -9.5(6) . . . . ?
C17 O1 Zn1 O2 170.5(6) . . . 5_576 ?
C17 O1 Zn1 O1 -87(100) . . . 5_576 ?
C17 O1 Zn1 O3 81.1(6) . . . 5_576 ?
C17 O1 Zn1 O3 -98.9(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.210
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.133


_database_code_depnum_ccdc_archive 'CCDC 635450'