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


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                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. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
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#  except for the purpose of generating routine backup copies 
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#  data retrieval see:
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data_cdzno
_database_code_depnum_ccdc_archive 'CCDC 921755'
#TrackingRef 'cdzno.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H38 Cd3 F12 O16'
_chemical_formula_weight         1195.78
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'
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           Triclinic
_symmetry_space_group_name_H-M   P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   9.5553(4)
_cell_length_b                   9.6390(5)
_cell_length_c                   12.4046(6)
_cell_angle_alpha                69.4820(10)
_cell_angle_beta                 70.6980(10)
_cell_angle_gamma                87.2930(10)
_cell_volume                     1006.83(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7666
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      28.32
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             586
_exptl_absorpt_coefficient_mu    1.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5037
_exptl_absorpt_correction_T_max  0.7285
_exptl_absorpt_process_details   'SADABS v2009/1, Sheldrick, G.M., (2009)'
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13937
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         28.33
_reflns_number_total             5001
_reflns_number_gt                4489
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SIR-2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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^)+(0.0341P)^2^+1.2565P] 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         5001
_refine_ls_number_parameters     268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0704
_refine_ls_wR_factor_gt          0.0682
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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 0.194424(19) 0.55482(2) 0.347057(16) 0.02262(6) Uani 1 1 d . . .
Cd2 Cd 0.5000 0.5000 0.5000 0.02304(7) Uani 1 2 d S . .
O11 O 0.2923(2) 0.3376(2) 0.3518(2) 0.0378(5) Uani 1 1 d . . .
O12 O 0.4752(2) 0.3152(2) 0.4317(2) 0.0385(5) Uani 1 1 d . . .
F11 F 0.3406(3) 0.0244(2) 0.4340(2) 0.0653(7) Uani 1 1 d . . .
C11 C 0.3990(3) 0.2802(3) 0.3810(2) 0.0250(5) Uani 1 1 d . . .
F12 F 0.5727(3) 0.0993(3) 0.3493(2) 0.0611(6) Uani 1 1 d . . .
C12 C 0.4374(4) 0.1378(4) 0.3511(3) 0.0380(7) Uani 1 1 d . . .
F13 F 0.4279(3) 0.1522(3) 0.2426(2) 0.0582(6) Uani 1 1 d . . .
O21 O 0.4186(2) 0.6865(3) 0.22018(19) 0.0398(5) Uani 1 1 d . . .
O22 O 0.5969(2) 0.6611(2) 0.30628(18) 0.0357(5) Uani 1 1 d . . .
C21 C 0.5424(3) 0.7114(3) 0.2238(2) 0.0259(5) Uani 1 1 d . . .
C22 C 0.6456(3) 0.8276(4) 0.1056(3) 0.0386(7) Uani 1 1 d . . .
F21 F 0.7869(2) 0.8034(4) 0.0844(2) 0.0821(9) Uani 1 1 d . . .
F22 F 0.6291(5) 0.9592(3) 0.1076(3) 0.1324(18) Uani 1 1 d . . .
F23 F 0.6220(3) 0.8273(4) 0.0066(2) 0.0868(10) Uani 1 1 d . . .
O31 O 0.2676(2) 0.5675(2) 0.50198(16) 0.0266(4) Uani 1 1 d . . .
O32 O 0.0273(2) 0.5821(3) 0.56922(19) 0.0363(5) Uani 1 1 d . . .
C31 C 0.1501(3) 0.5819(3) 0.5834(2) 0.0246(5) Uani 1 1 d . . .
C32 C 0.1637(3) 0.6036(4) 0.6935(3) 0.0381(7) Uani 1 1 d . . .
H32A H 0.2680 0.6004 0.6893 0.057 Uiso 1 1 calc R . .
H32B H 0.1031 0.5243 0.7676 0.057 Uiso 1 1 calc R . .
H32C H 0.1288 0.7001 0.6957 0.057 Uiso 1 1 calc R . .
O41 O 0.0916(2) 0.7792(2) 0.29939(18) 0.0294(4) Uani 1 1 d . . .
C41 C 0.1669(4) 0.9080(4) 0.2963(4) 0.0536(9) Uani 1 1 d . . .
H41A H 0.2552 0.9446 0.2214 0.064 Uiso 1 1 calc R . .
H41B H 0.1995 0.8830 0.3684 0.064 Uiso 1 1 calc R . .
C42 C 0.0563(6) 1.0226(6) 0.2976(7) 0.0895(19) Uani 1 1 d . . .
H42A H 0.0265 1.0403 0.3758 0.107 Uiso 1 1 calc R . .
H42B H 0.0991 1.1176 0.2298 0.107 Uiso 1 1 calc R . .
C43 C -0.0727(5) 0.9635(5) 0.2827(6) 0.0892(19) Uani 1 1 d . . .
H43A H -0.0664 1.0018 0.1959 0.107 Uiso 1 1 calc R . .
H43B H -0.1666 0.9916 0.3318 0.107 Uiso 1 1 calc R . .
C44 C -0.0656(3) 0.7998(4) 0.3270(3) 0.0449(8) Uani 1 1 d . . .
H44A H -0.1194 0.7553 0.4160 0.054 Uiso 1 1 calc R . .
H44B H -0.1092 0.7543 0.2840 0.054 Uiso 1 1 calc R . .
O51 O 0.1849(2) 0.5739(2) 0.15308(17) 0.0312(4) Uani 1 1 d . . .
C51 C 0.2702(5) 0.4818(5) 0.0907(3) 0.0591(11) Uani 1 1 d . . .
H51A H 0.2294 0.3770 0.1339 0.071 Uiso 1 1 calc R . .
H51B H 0.3751 0.4879 0.0867 0.071 Uiso 1 1 calc R . .
C52 C 0.2605(7) 0.5380(6) -0.0346(4) 0.0770(16) Uani 1 1 d . . .
H52A H 0.2013 0.4651 -0.0451 0.092 Uiso 1 1 calc R . .
H52B H 0.3610 0.5556 -0.0968 0.092 Uiso 1 1 calc R . .
C53 C 0.1863(5) 0.6803(5) -0.0476(3) 0.0597(11) Uani 1 1 d . . .
H53A H 0.2438 0.7607 -0.1239 0.072 Uiso 1 1 calc R . .
H53B H 0.0842 0.6682 -0.0480 0.072 Uiso 1 1 calc R . .
C54 C 0.1837(6) 0.7131(4) 0.0613(3) 0.0659(13) Uani 1 1 d . . .
H54A H 0.2719 0.7792 0.0415 0.079 Uiso 1 1 calc R . .
H54B H 0.0930 0.7626 0.0899 0.079 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 0.01808(9) 0.03211(11) 0.02080(9) -0.01008(7) -0.00982(7) 0.00271(7)
Cd2 0.02101(12) 0.02993(14) 0.02256(13) -0.01081(10) -0.01126(10) 0.00238(9)
O11 0.0387(11) 0.0434(12) 0.0471(13) -0.0254(10) -0.0256(10) 0.0151(9)
O12 0.0368(11) 0.0424(12) 0.0567(14) -0.0312(11) -0.0278(10) 0.0102(9)
F11 0.093(2) 0.0325(11) 0.0775(17) -0.0140(11) -0.0413(15) -0.0095(12)
C11 0.0247(12) 0.0270(12) 0.0241(12) -0.0102(10) -0.0080(10) 0.0010(10)
F12 0.0613(14) 0.0653(14) 0.0910(17) -0.0528(13) -0.0464(13) 0.0387(11)
C12 0.0469(17) 0.0364(16) 0.0442(17) -0.0213(14) -0.0258(14) 0.0109(13)
F13 0.0815(16) 0.0647(14) 0.0590(13) -0.0438(12) -0.0418(12) 0.0275(12)
O21 0.0246(10) 0.0608(14) 0.0280(10) -0.0074(10) -0.0086(8) -0.0083(9)
O22 0.0285(10) 0.0441(12) 0.0298(10) -0.0045(9) -0.0124(8) -0.0004(9)
C21 0.0226(12) 0.0267(12) 0.0254(12) -0.0074(10) -0.0061(10) 0.0002(10)
C22 0.0326(15) 0.0394(16) 0.0319(15) -0.0004(12) -0.0084(12) -0.0030(12)
F21 0.0285(11) 0.119(2) 0.0562(14) 0.0086(14) -0.0012(10) -0.0091(12)
F22 0.171(4) 0.0308(13) 0.109(3) -0.0098(15) 0.049(2) -0.0228(18)
F23 0.0688(16) 0.132(3) 0.0317(11) 0.0073(13) -0.0154(11) -0.0330(16)
O31 0.0234(9) 0.0392(10) 0.0223(9) -0.0151(8) -0.0099(7) 0.0050(7)
O32 0.0231(9) 0.0490(12) 0.0328(10) -0.0053(9) -0.0131(8) -0.0046(8)
C31 0.0232(12) 0.0274(12) 0.0238(12) -0.0084(10) -0.0092(10) 0.0002(9)
C32 0.0297(14) 0.064(2) 0.0323(15) -0.0300(15) -0.0113(12) 0.0079(13)
O41 0.0256(9) 0.0318(10) 0.0322(10) -0.0116(8) -0.0111(8) 0.0024(7)
C41 0.052(2) 0.0332(17) 0.082(3) -0.0198(18) -0.030(2) 0.0008(15)
C42 0.076(3) 0.059(3) 0.161(6) -0.068(4) -0.046(4) 0.026(2)
C43 0.055(3) 0.049(2) 0.140(5) -0.014(3) -0.025(3) 0.019(2)
C44 0.0273(15) 0.0450(18) 0.053(2) -0.0071(15) -0.0136(14) 0.0063(13)
O51 0.0361(10) 0.0372(11) 0.0228(9) -0.0105(8) -0.0131(8) 0.0036(8)
C51 0.085(3) 0.068(3) 0.0388(18) -0.0308(18) -0.031(2) 0.036(2)
C52 0.116(4) 0.090(3) 0.038(2) -0.034(2) -0.036(2) 0.053(3)
C53 0.087(3) 0.066(3) 0.0326(17) -0.0184(17) -0.0305(19) 0.022(2)
C54 0.126(4) 0.046(2) 0.0357(18) -0.0132(16) -0.043(2) 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
Cd1 O11 2.242(2) . y
Cd1 O32 2.271(2) 2_566 y
Cd1 O31 2.2926(17) . y
Cd1 O41 2.2975(19) . y
Cd1 O21 2.303(2) . y
Cd1 O51 2.3799(18) . y
Cd1 O32 2.788(2) . y
Cd1 Cd2 3.9010(2) . y
Cd1 Cd1 4.1904(4) 2_566 y
Cd2 O22 2.257(2) . y
Cd2 O22 2.257(2) 2_666 y
Cd2 O12 2.276(2) . y
Cd2 O12 2.276(2) 2_666 y
Cd2 O31 2.2793(18) 2_666 y
Cd2 O31 2.2794(18) . y
O11 C11 1.236(3) . ?
O12 C11 1.230(3) . ?
F11 C12 1.337(4) . ?
C11 C12 1.541(4) . ?
F12 C12 1.323(4) . ?
C12 F13 1.338(4) . ?
O21 C21 1.236(3) . ?
O22 C21 1.239(3) . ?
C21 C22 1.541(4) . ?
C22 F22 1.278(4) . ?
C22 F21 1.314(4) . ?
C22 F23 1.321(4) . ?
O31 C31 1.278(3) . ?
O32 C31 1.242(3) . ?
O32 Cd1 2.2715(19) 2_566 ?
C31 C32 1.498(4) . ?
O41 C44 1.446(4) . ?
O41 C41 1.447(4) . ?
C41 C42 1.493(6) . ?
C42 C43 1.472(7) . ?
C43 C44 1.484(6) . ?
O51 C54 1.426(4) . ?
O51 C51 1.431(4) . ?
C51 C52 1.490(5) . ?
C52 C53 1.497(6) . ?
C53 C54 1.484(5) . ?
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
O11 Cd1 O32 84.54(8) . 2_566 ?
O11 Cd1 O31 93.94(7) . . ?
O32 Cd1 O31 108.50(7) 2_566 . ?
O11 Cd1 O41 166.64(7) . . ?
O32 Cd1 O41 94.43(7) 2_566 . ?
O31 Cd1 O41 99.00(7) . . ?
O11 Cd1 O21 91.85(9) . . ?
O32 Cd1 O21 166.26(8) 2_566 . ?
O31 Cd1 O21 84.94(7) . . ?
O41 Cd1 O21 86.02(8) . . ?
O11 Cd1 O51 85.38(7) . . ?
O32 Cd1 O51 87.11(7) 2_566 . ?
O31 Cd1 O51 164.26(7) . . ?
O41 Cd1 O51 81.27(7) . . ?
O21 Cd1 O51 79.37(7) . . ?
O22 Cd2 O22 179.999(1) . 2_666 ?
O22 Cd2 O12 90.84(8) . . ?
O22 Cd2 O12 89.16(8) 2_666 . ?
O22 Cd2 O12 89.16(8) . 2_666 ?
O22 Cd2 O12 90.84(8) 2_666 2_666 ?
O12 Cd2 O12 180.00(10) . 2_666 ?
O22 Cd2 O31 89.96(7) . 2_666 ?
O22 Cd2 O31 90.04(7) 2_666 2_666 ?
O12 Cd2 O31 89.33(7) . 2_666 ?
O12 Cd2 O31 90.67(7) 2_666 2_666 ?
O22 Cd2 O31 90.04(7) . . ?
O22 Cd2 O31 89.96(7) 2_666 . ?
O12 Cd2 O31 90.67(7) . . ?
O12 Cd2 O31 89.33(7) 2_666 . ?
O31 Cd2 O31 179.998(1) 2_666 . ?
C11 O11 Cd1 132.24(18) . . ?
C11 O12 Cd2 139.15(19) . . ?
O12 C11 O11 131.1(3) . . ?
O12 C11 C12 115.9(2) . . ?
O11 C11 C12 112.9(2) . . ?
F12 C12 F11 107.9(3) . . ?
F12 C12 F13 107.4(3) . . ?
F11 C12 F13 106.4(3) . . ?
F12 C12 C11 113.1(2) . . ?
F11 C12 C11 110.1(3) . . ?
F13 C12 C11 111.7(2) . . ?
C21 O21 Cd1 139.55(19) . . ?
C21 O22 Cd2 131.37(18) . . ?
O21 C21 O22 131.3(3) . . ?
O21 C21 C22 114.1(2) . . ?
O22 C21 C22 114.5(2) . . ?
F22 C22 F21 108.3(3) . . ?
F22 C22 F23 107.0(3) . . ?
F21 C22 F23 103.5(3) . . ?
F22 C22 C21 111.5(3) . . ?
F21 C22 C21 113.1(3) . . ?
F23 C22 C21 112.9(3) . . ?
C31 O31 Cd2 134.42(16) . . ?
C31 O31 Cd1 106.46(15) . . ?
Cd2 O31 Cd1 117.13(8) . . ?
C31 O32 Cd1 140.45(18) . 2_566 ?
O32 C31 O31 120.1(2) . . ?
O32 C31 C32 120.8(2) . . ?
O31 C31 C32 119.1(2) . . ?
C44 O41 C41 109.0(2) . . ?
C44 O41 Cd1 125.77(18) . . ?
C41 O41 Cd1 118.80(18) . . ?
O41 C41 C42 106.0(3) . . ?
C43 C42 C41 106.3(4) . . ?
C42 C43 C44 105.1(4) . . ?
O41 C44 C43 104.4(3) . . ?
C54 O51 C51 106.5(3) . . ?
C54 O51 Cd1 122.4(2) . . ?
C51 O51 Cd1 120.12(18) . . ?
O51 C51 C52 106.7(3) . . ?
C51 C52 C53 106.3(3) . . ?
C54 C53 C52 104.0(3) . . ?
O51 C54 C53 106.5(3) . . ?
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.090
_iucr_refine_instructions_details 
;
TITL ZnCdO in P-1
REM Zn/OAc Cd/OAc THA THF
REM solved SIR-2004
CELL 0.71073 9.5553 9.6390 12.4046 69.482 70.698 87.293
ZERR 1.00 0.0004 0.0005 0.0006 0.001 0.001 0.001
LATT 1
SFAC C H O F CD
UNIT 28 38 16 12 3
TEMP -123
SIZE 0.20 0.21 0.47
L.S. 8
acta
WGHT 0.034100 1.256500
FVAR 0.17168
CD1 5 0.194424 0.554821 0.347057 11.00000 0.01808 0.03211 =
0.02080 -0.01008 -0.00982 0.00271
CD2 5 0.500000 0.500000 0.500000 10.50000 0.02101 0.02993 =
0.02256 -0.01081 -0.01126 0.00238
O11 3 0.292298 0.337635 0.351766 11.00000 0.03865 0.04336 =
0.04710 -0.02540 -0.02556 0.01512
O12 3 0.475177 0.315197 0.431664 11.00000 0.03676 0.04240 =
0.05668 -0.03123 -0.02778 0.01025
F11 4 0.340637 0.024381 0.433969 11.00000 0.09293 0.03255 =
0.07746 -0.01402 -0.04134 -0.00953
C11 1 0.398997 0.280186 0.380997 11.00000 0.02473 0.02698 =
0.02412 -0.01022 -0.00805 0.00098
F12 4 0.572712 0.099296 0.349256 11.00000 0.06130 0.06527 =
0.09101 -0.05277 -0.04643 0.03867
C12 1 0.437424 0.137829 0.351106 11.00000 0.04690 0.03643 =
0.04422 -0.02132 -0.02579 0.01088
F13 4 0.427945 0.152200 0.242560 11.00000 0.08154 0.06470 =
0.05903 -0.04379 -0.04182 0.02753
O21 3 0.418583 0.686531 0.220177 11.00000 0.02460 0.06077 =
0.02802 -0.00742 -0.00864 -0.00833
O22 3 0.596924 0.661068 0.306277 11.00000 0.02845 0.04406 =
0.02982 -0.00448 -0.01242 -0.00037
C21 1 0.542369 0.711411 0.223801 11.00000 0.02259 0.02671 =
0.02540 -0.00743 -0.00611 0.00024
C22 1 0.645599 0.827608 0.105590 11.00000 0.03263 0.03936 =
0.03193 -0.00038 -0.00838 -0.00296
F21 4 0.786945 0.803426 0.084356 11.00000 0.02850 0.11900 =
0.05621 0.00860 -0.00123 -0.00912
F22 4 0.629132 0.959169 0.107556 11.00000 0.17113 0.03075 =
0.10911 -0.00983 0.04928 -0.02277
F23 4 0.621992 0.827349 0.006576 11.00000 0.06880 0.13206 =
0.03169 0.00733 -0.01545 -0.03304
O31 3 0.267552 0.567458 0.501981 11.00000 0.02341 0.03922 =
0.02229 -0.01511 -0.00993 0.00498
O32 3 0.027340 0.582119 0.569216 11.00000 0.02311 0.04903 =
0.03277 -0.00531 -0.01311 -0.00464
C31 1 0.150116 0.581909 0.583430 11.00000 0.02324 0.02740 =
0.02383 -0.00843 -0.00921 0.00018
C32 1 0.163673 0.603551 0.693531 11.00000 0.02970 0.06363 =
0.03226 -0.03003 -0.01131 0.00785
AFIX 33
H32A 2 0.267965 0.600350 0.689289 11.00000 -1.50000
H32B 2 0.103073 0.524347 0.767578 11.00000 -1.50000
H32C 2 0.128847 0.700113 0.695742 11.00000 -1.50000
AFIX 0
O41 3 0.091572 0.779158 0.299387 11.00000 0.02557 0.03185 =
0.03215 -0.01162 -0.01112 0.00239
C41 1 0.166872 0.907969 0.296318 11.00000 0.05178 0.03323 =
0.08174 -0.01975 -0.03007 0.00080
AFIX 23
H41A 2 0.255212 0.944638 0.221425 11.00000 -1.20000
H41B 2 0.199455 0.883028 0.368382 11.00000 -1.20000
AFIX 0
C42 1 0.056278 1.022605 0.297556 11.00000 0.07621 0.05851 =
0.16132 -0.06791 -0.04618 0.02560
AFIX 23
H42A 2 0.026499 1.040265 0.375776 11.00000 -1.20000
H42B 2 0.099113 1.117559 0.229826 11.00000 -1.20000
AFIX 0
C43 1 -0.072738 0.963516 0.282741 11.00000 0.05455 0.04861 =
0.14004 -0.01415 -0.02461 0.01902
AFIX 23
H43A 2 -0.066386 1.001828 0.195918 11.00000 -1.20000
H43B 2 -0.166630 0.991634 0.331769 11.00000 -1.20000
AFIX 0
C44 1 -0.065603 0.799833 0.327042 11.00000 0.02734 0.04495 =
0.05339 -0.00711 -0.01362 0.00632
AFIX 23
H44A 2 -0.119427 0.755325 0.416003 11.00000 -1.20000
H44B 2 -0.109244 0.754261 0.284035 11.00000 -1.20000
AFIX 0
O51 3 0.184906 0.573937 0.153083 11.00000 0.03608 0.03721 =
0.02276 -0.01049 -0.01306 0.00358
C51 1 0.270217 0.481826 0.090701 11.00000 0.08547 0.06796 =
0.03880 -0.03080 -0.03084 0.03556
AFIX 23
H51A 2 0.229412 0.376976 0.133938 11.00000 -1.20000
H51B 2 0.375058 0.487890 0.086702 11.00000 -1.20000
AFIX 0
C52 1 0.260484 0.537962 -0.034630 11.00000 0.11574 0.08998 =
0.03848 -0.03429 -0.03629 0.05273
AFIX 23
H52A 2 0.201337 0.465076 -0.045118 11.00000 -1.20000
H52B 2 0.361031 0.555565 -0.096767 11.00000 -1.20000
AFIX 0
C53 1 0.186320 0.680335 -0.047590 11.00000 0.08746 0.06633 =
0.03257 -0.01841 -0.03053 0.02227
AFIX 23
H53A 2 0.243767 0.760720 -0.123889 11.00000 -1.20000
H53B 2 0.084205 0.668208 -0.047986 11.00000 -1.20000
AFIX 0
C54 1 0.183703 0.713125 0.061325 11.00000 0.12602 0.04562 =
0.03573 -0.01320 -0.04260 0.02043
AFIX 23
H54A 2 0.271860 0.779244 0.041494 11.00000 -1.20000
H54B 2 0.093029 0.762605 0.089875 11.00000 -1.20000
HKLF 4
REM ZnCdO in P-1
REM R1 = 0.0266 for 4489 Fo > 4sig(Fo) and 0.0304 for all 5001 data
REM 268 parameters refined using 0 restraints
END
;