# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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_import1

_audit_creation_date             2012-07-31T18:01:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H33 Li1 Si3 Zn1'
_chemical_formula_sum            'C12 H33 Li Si3 Zn'
_chemical_formula_weight         333.96
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.60860(10)
_cell_length_b                   19.8732(4)
_cell_length_c                   15.9308(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.070(2)
_cell_angle_gamma                90
_cell_volume                     2066.10(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7687
_cell_measurement_theta_min      3.5803
_cell_measurement_theta_max      73.0388
_cell_measurement_wavelength     1.5418

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plates
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
        (compiled Nov 25 2010,17:55:46)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.70216
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 16.0268
_diffrn_orient_matrix_ub_11      0.0556519
_diffrn_orient_matrix_ub_12      0.0081545
_diffrn_orient_matrix_ub_13      0.0971144
_diffrn_orient_matrix_ub_21      -0.0621965
_diffrn_orient_matrix_ub_22      -0.0736317
_diffrn_orient_matrix_ub_23      0.0122177
_diffrn_orient_matrix_ub_31      0.2207418
_diffrn_orient_matrix_ub_32      -0.0227802
_diffrn_orient_matrix_ub_33      -0.0044827
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_number            19027
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.58
_diffrn_reflns_theta_max         73.19
_diffrn_reflns_theta_full        70
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.994
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_reflns_number_total             4119
_reflns_number_gt                3464
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
        (compiled Nov 25 2010,17:55:46)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
        (compiled Nov 25 2010,17:55:46)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
        (compiled Nov 25 2010,17:55:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0473P)²+0.1166P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4119
_refine_ls_number_parameters     187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0781
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_restrained_S_all      1.02
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.058

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 1.09336(3) 0.198059(11) 0.082976(14) 0.02176(8) Uani 1 1 d . . .
Li1 Li 0.7196(5) 0.19047(17) 0.0593(2) 0.0333(7) Uani 1 1 d . . .
Si1 Si 1.11896(8) 0.09202(3) 0.23639(3) 0.03008(12) Uani 1 1 d . . .
Si2 Si 1.06778(8) 0.35879(2) 0.07504(3) 0.02978(13) Uani 1 1 d . . .
Si3 Si 0.36406(8) 0.14730(3) -0.05133(3) 0.02758(12) Uani 1 1 d . . .
C1 C 0.9475(3) 0.12500(10) 0.14261(14) 0.0325(4) Uani 1 1 d . . .
C2 C 0.9779(4) 0.03809(14) 0.30470(16) 0.0552(7) Uani 1 1 d . . .
H2A H 0.8676 0.0643 0.3234 0.083 Uiso 1 1 calc R . .
H2B H 1.0731 0.0227 0.3545 0.083 Uiso 1 1 calc R . .
H2C H 0.9194 -0.0009 0.2719 0.083 Uiso 1 1 calc R . .
C3 C 1.2380(6) 0.16344(15) 0.30207(19) 0.0759(10) Uani 1 1 d . . .
H3A H 1.321 0.1903 0.2687 0.114 Uiso 1 1 calc R . .
H3B H 1.3254 0.1459 0.3528 0.114 Uiso 1 1 calc R . .
H3C H 1.1302 0.1917 0.3193 0.114 Uiso 1 1 calc R . .
C4 C 1.3248(4) 0.03840(13) 0.20325(18) 0.0586(7) Uani 1 1 d . . .
H4A H 1.2624 0.0021 0.1663 0.088 Uiso 1 1 calc R . .
H4B H 1.4084 0.0191 0.2537 0.088 Uiso 1 1 calc R . .
H4C H 1.4115 0.0659 0.1723 0.088 Uiso 1 1 calc R . .
C5 C 0.9134(3) 0.28119(9) 0.05151(16) 0.0318(4) Uani 1 1 d . . .
C6 C 1.2322(5) 0.35022(13) 0.18126(16) 0.0574(7) Uani 1 1 d . . .
H6A H 1.1461 0.3394 0.2242 0.086 Uiso 1 1 calc R . .
H6B H 1.3045 0.3927 0.1962 0.086 Uiso 1 1 calc R . .
H6C H 1.3321 0.3141 0.1791 0.086 Uiso 1 1 calc R . .
C7 C 1.2376(4) 0.37442(11) -0.00593(16) 0.0434(5) Uani 1 1 d . . .
H7A H 1.3342 0.337 -0.0057 0.065 Uiso 1 1 calc R . .
H7B H 1.3137 0.4164 0.0076 0.065 Uiso 1 1 calc R . .
H7C H 1.1541 0.3781 -0.0623 0.065 Uiso 1 1 calc R . .
C8 C 0.8992(4) 0.43423(11) 0.07688(19) 0.0540(6) Uani 1 1 d . . .
H8A H 0.8091 0.4384 0.022 0.081 Uiso 1 1 calc R . .
H8B H 0.9842 0.4747 0.0873 0.081 Uiso 1 1 calc R . .
H8C H 0.8159 0.4291 0.1222 0.081 Uiso 1 1 calc R . .
C9 C 0.3787(3) 0.18822(9) 0.05380(12) 0.0240(3) Uani 1 1 d . . .
C10 C 0.2155(4) 0.20048(13) -0.13591(15) 0.0487(6) Uani 1 1 d . . .
H10A H 0.0766 0.2073 -0.1232 0.073 Uiso 1 1 calc R . .
H10B H 0.2084 0.1779 -0.191 0.073 Uiso 1 1 calc R . .
H10C H 0.2835 0.2441 -0.1379 0.073 Uiso 1 1 calc R . .
C11 C 0.6255(3) 0.13407(11) -0.08282(13) 0.0357(4) Uani 1 1 d . . .
H11A H 0.6931 0.1777 -0.0859 0.054 Uiso 1 1 calc R . .
H11B H 0.6101 0.112 -0.1385 0.054 Uiso 1 1 calc R . .
H11C H 0.7087 0.1057 -0.0404 0.054 Uiso 1 1 calc R . .
C12 C 0.2441(4) 0.06210(11) -0.05007(17) 0.0478(6) Uani 1 1 d . . .
H12A H 0.3206 0.0351 -0.0042 0.072 Uiso 1 1 calc R . .
H12B H 0.2472 0.0397 -0.1047 0.072 Uiso 1 1 calc R . .
H12C H 0.1018 0.0668 -0.0407 0.072 Uiso 1 1 calc R . .
H1A H 0.830(5) 0.1383(15) 0.1654(19) 0.069(9) Uiso 1 1 d . . .
H1B H 0.904(4) 0.0841(14) 0.1127(18) 0.061(8) Uiso 1 1 d . . .
H5A H 0.858(4) 0.2841(13) 0.001(2) 0.055(8) Uiso 1 1 d . . .
H5B H 0.806(5) 0.2857(14) 0.0866(19) 0.062(9) Uiso 1 1 d . . .
H9A H 0.427(3) 0.2320(12) 0.0566(14) 0.037(6) Uiso 1 1 d . . .
H9B H 0.442(3) 0.1623(11) 0.0990(15) 0.033(6) Uiso 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C9 2.0214(18) 1_655 ?
Zn1 C5 2.0512(19) . ?
Zn1 C1 2.0564(19) . ?
Zn1 Li1 2.444(3) . ?
Li1 Si3 2.838(3) . ?
Li1 H1A 2.02(3) . ?
Li1 H5A 2.33(3) . ?
Li1 H5B 2.00(3) . ?
Li1 H9A 2.10(2) . ?
Li1 H9B 2.11(2) . ?
Si1 C1 1.847(2) . ?
Si1 C3 1.862(3) . ?
Si1 C4 1.868(2) . ?
Si1 C2 1.877(2) . ?
Si2 C5 1.855(2) . ?
Si2 C7 1.864(2) . ?
Si2 C6 1.869(2) . ?
Si2 C8 1.871(2) . ?
Si3 C9 1.8506(19) . ?
Si3 C10 1.865(2) . ?
Si3 C12 1.871(2) . ?
Si3 C11 1.892(2) . ?
C1 H1A 0.95(3) . ?
C1 H1B 0.96(3) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 H5A 0.84(3) . ?
C5 H5B 0.97(3) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 Zn1 2.0214(17) 1_455 ?
C9 H9A 0.93(2) . ?
C9 H9B 0.93(2) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 Zn1 C5 123.21(8) 1_655 . ?
C9 Zn1 C1 124.07(8) 1_655 . ?
C5 Zn1 C1 112.68(8) . . ?
C9 Zn1 Li1 156.24(10) 1_655 . ?
C5 Zn1 Li1 58.59(10) . . ?
C1 Zn1 Li1 59.46(10) . . ?
Zn1 Li1 Si3 146.32(15) . . ?
Zn1 Li1 H1A 71.3(9) . . ?
Si3 Li1 H1A 121.3(9) . . ?
Zn1 Li1 H5A 64.0(7) . . ?
Si3 Li1 H5A 109.4(7) . . ?
H1A Li1 H5A 129.2(11) . . ?
Zn1 Li1 H5B 70.2(9) . . ?
Si3 Li1 H5B 126.9(8) . . ?
H1A Li1 H5B 104.5(12) . . ?
H5A Li1 H5B 38.5(10) . . ?
Zn1 Li1 H9A 152.3(7) . . ?
Si3 Li1 H9A 55.7(6) . . ?
H1A Li1 H9A 115.4(11) . . ?
H5A Li1 H9A 95.5(10) . . ?
H5B Li1 H9A 82.1(11) . . ?
Zn1 Li1 H9B 151.2(7) . . ?
Si3 Li1 H9B 55.4(6) . . ?
H1A Li1 H9B 80.1(11) . . ?
H5A Li1 H9B 138.3(9) . . ?
H5B Li1 H9B 114.6(11) . . ?
H9A Li1 H9B 42.9(8) . . ?
C1 Si1 C3 109.56(12) . . ?
C1 Si1 C4 110.79(11) . . ?
C3 Si1 C4 109.37(16) . . ?
C1 Si1 C2 111.97(10) . . ?
C3 Si1 C2 108.29(15) . . ?
C4 Si1 C2 106.77(11) . . ?
C5 Si2 C7 111.76(11) . . ?
C5 Si2 C6 109.27(11) . . ?
C7 Si2 C6 108.31(13) . . ?
C5 Si2 C8 111.07(10) . . ?
C7 Si2 C8 107.60(11) . . ?
C6 Si2 C8 108.76(13) . . ?
C9 Si3 C10 110.56(10) . . ?
C9 Si3 C12 110.47(10) . . ?
C10 Si3 C12 110.18(12) . . ?
C9 Si3 C11 112.42(8) . . ?
C10 Si3 C11 106.60(11) . . ?
C12 Si3 C11 106.46(10) . . ?
C9 Si3 Li1 52.07(9) . . ?
C10 Si3 Li1 124.54(11) . . ?
C12 Si3 Li1 125.28(11) . . ?
C11 Si3 Li1 60.36(10) . . ?
Si1 C1 Zn1 110.59(9) . . ?
Si1 C1 H1A 103.0(18) . . ?
Zn1 C1 H1A 116.9(18) . . ?
Si1 C1 H1B 101.5(16) . . ?
Zn1 C1 H1B 119.6(17) . . ?
H1A C1 H1B 103(2) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 Zn1 109.94(10) . . ?
Si2 C5 H5A 106.2(18) . . ?
Zn1 C5 H5A 116.1(19) . . ?
Si2 C5 H5B 103.6(16) . . ?
Zn1 C5 H5B 112.4(17) . . ?
H5A C5 H5B 108(2) . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 Zn1 109.45(8) . 1_455 ?
Si3 C9 H9A 115.2(14) . . ?
Zn1 C9 H9A 103.1(14) 1_455 . ?
Si3 C9 H9B 114.2(14) . . ?
Zn1 C9 H9B 101.4(14) 1_455 . ?
H9A C9 H9B 111.9(19) . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
C9 Zn1 Li1 Si3 4.6(4) 1_655 . . . ?
C5 Zn1 Li1 Si3 106.5(3) . . . . ?
C1 Zn1 Li1 Si3 -101.3(3) . . . . ?
Zn1 Li1 Si3 C9 178.7(3) . . . . ?
Zn1 Li1 Si3 C10 -91.1(3) . . . . ?
Zn1 Li1 Si3 C12 89.1(3) . . . . ?
Zn1 Li1 Si3 C11 -0.7(2) . . . . ?
C3 Si1 C1 Zn1 48.58(18) . . . . ?
C4 Si1 C1 Zn1 -72.17(15) . . . . ?
C2 Si1 C1 Zn1 168.75(12) . . . . ?
C9 Zn1 C1 Si1 47.79(15) 1_655 . . . ?
C5 Zn1 C1 Si1 -134.56(11) . . . . ?
Li1 Zn1 C1 Si1 -160.10(18) . . . . ?
C7 Si2 C5 Zn1 75.93(14) . . . . ?
C6 Si2 C5 Zn1 -43.93(16) . . . . ?
C8 Si2 C5 Zn1 -163.91(12) . . . . ?
C9 Zn1 C5 Si2 -44.25(16) 1_655 . . . ?
C1 Zn1 C5 Si2 138.08(11) . . . . ?
Li1 Zn1 C5 Si2 163.86(18) . . . . ?
C10 Si3 C9 Zn1 62.37(13) . . . 1_455 ?
C12 Si3 C9 Zn1 -59.86(12) . . . 1_455 ?
C11 Si3 C9 Zn1 -178.62(9) . . . 1_455 ?
Li1 Si3 C9 Zn1 -179.24(15) . . . 1_455 ?
_database_code_depnum_ccdc_archive 'CCDC 996623'
#######################################################################
#
#                 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_naznr3

_audit_creation_date             2012-08-06T15:18:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 H33 Na1 Si3 Zn1'
_chemical_formula_sum            'C12 H33 Na1 Si3 Zn1'
_chemical_formula_weight         350.01
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.9657(2)
_cell_length_b                   24.5335(4)
_cell_length_c                   16.5399(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.708(2)
_cell_angle_gamma                90
_cell_volume                     4043.59(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    16168
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      30.11
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.15
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
        (compiled Aug 27 2010,11:50:40)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.91126
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 16.0727
_diffrn_orient_matrix_ub_11      -0.0673997
_diffrn_orient_matrix_ub_12      0.0093045
_diffrn_orient_matrix_ub_13      0.00008
_diffrn_orient_matrix_ub_21      -0.002899
_diffrn_orient_matrix_ub_22      -0.0047263
_diffrn_orient_matrix_ub_23      0.0422709
_diffrn_orient_matrix_ub_31      0.022727
_diffrn_orient_matrix_ub_32      0.026946
_diffrn_orient_matrix_ub_33      0.0073536
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_number            43450
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.9
_diffrn_reflns_theta_max         30.18
_diffrn_reflns_theta_full        27
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.919
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_reflns_number_total             11018
_reflns_number_gt                8753
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
        (compiled Aug 27 2010,11:50:40)
;
_computing_cell_refinement       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
        (compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
        (compiled Aug 27 2010,11:50:40)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0283P)²+1.6426P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11018
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0803
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.075

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.06139(2) 0.820761(8) 0.690040(14) 0.01733(6) Uani 1 1 d . . .
Zn2 Zn 0.07992(2) 0.557409(8) 0.699227(14) 0.01680(6) Uani 1 1 d . . .
Na1 Na 0.12201(9) 0.93700(3) 0.68048(5) 0.02670(19) Uani 1 1 d . . .
Na2 Na -0.09218(9) 0.64380(3) 0.63504(6) 0.0277(2) Uani 1 1 d . . .
Si1 Si 0.23055(6) 0.80759(2) 0.85879(4) 0.02106(12) Uani 1 1 d . . .
Si2 Si -0.21423(6) 0.75893(2) 0.69948(4) 0.01940(12) Uani 1 1 d . . .
Si3 Si 0.22595(6) 0.84167(2) 0.52802(4) 0.02316(13) Uani 1 1 d . . .
Si4 Si 0.27141(6) 0.56448(2) 0.85545(4) 0.02140(12) Uani 1 1 d . . .
Si5 Si -0.16826(6) 0.48546(2) 0.76265(4) 0.02305(13) Uani 1 1 d . . .
Si6 Si 0.29023(7) 0.57067(2) 0.55291(4) 0.02823(14) Uani 1 1 d . . .
C1 C 0.1442(2) 0.85644(8) 0.79110(13) 0.0220(4) Uani 1 1 d . . .
C2 C 0.3672(3) 0.77389(10) 0.80096(17) 0.0407(6) Uani 1 1 d . . .
H2A H 0.3276 0.7509 0.7584 0.061 Uiso 1 1 calc R . .
H2B H 0.4214 0.7513 0.8377 0.061 Uiso 1 1 calc R . .
H2C H 0.4241 0.8018 0.7764 0.061 Uiso 1 1 calc R . .
C3 C 0.1138(3) 0.75542(10) 0.89938(16) 0.0421(7) Uani 1 1 d . . .
H3A H 0.0421 0.7735 0.9293 0.063 Uiso 1 1 calc R . .
H3B H 0.1631 0.7308 0.9357 0.063 Uiso 1 1 calc R . .
H3C H 0.0745 0.7345 0.8545 0.063 Uiso 1 1 calc R . .
C4 C 0.3124(3) 0.84043(10) 0.95003(15) 0.0398(6) Uani 1 1 d . . .
H4A H 0.3787 0.8673 0.9323 0.06 Uiso 1 1 calc R . .
H4B H 0.3571 0.8124 0.9829 0.06 Uiso 1 1 calc R . .
H4C H 0.2439 0.8587 0.9823 0.06 Uiso 1 1 calc R . .
C5 C -0.0350(2) 0.74694(8) 0.68020(14) 0.0200(4) Uani 1 1 d . . .
C6 C -0.2827(2) 0.81199(9) 0.62921(15) 0.0321(5) Uani 1 1 d . . .
H6A H -0.2364 0.8467 0.6391 0.048 Uiso 1 1 calc R . .
H6B H -0.379 0.8166 0.6385 0.048 Uiso 1 1 calc R . .
H6C H -0.2686 0.8006 0.5732 0.048 Uiso 1 1 calc R . .
C7 C -0.3268(2) 0.69767(9) 0.68451(17) 0.0293(5) Uani 1 1 d . . .
C8 C -0.2336(2) 0.78205(9) 0.80599(14) 0.0311(5) Uani 1 1 d . . .
H8A H -0.1998 0.7538 0.8428 0.047 Uiso 1 1 calc R . .
H8B H -0.3286 0.7888 0.8166 0.047 Uiso 1 1 calc R . .
H8C H -0.1824 0.8157 0.8145 0.047 Uiso 1 1 calc R . .
C9 C 0.0650(2) 0.85674(8) 0.57662(13) 0.0214(4) Uani 1 1 d . . .
C10 C 0.2717(3) 0.76819(9) 0.54253(16) 0.0410(6) Uani 1 1 d . . .
H10A H 0.2754 0.7598 0.6004 0.062 Uiso 1 1 calc R . .
H10B H 0.3597 0.7613 0.5188 0.062 Uiso 1 1 calc R . .
H10C H 0.2041 0.7451 0.516 0.062 Uiso 1 1 calc R . .
C11 C 0.3608(2) 0.88429(10) 0.57754(15) 0.0333(5) Uani 1 1 d . . .
H11A H 0.3415 0.923 0.5685 0.05 Uiso 1 1 calc R . .
H11B H 0.4479 0.8752 0.5542 0.05 Uiso 1 1 calc R . .
H11C H 0.3633 0.8769 0.6358 0.05 Uiso 1 1 calc R . .
C12 C 0.2287(3) 0.85696(10) 0.41720(14) 0.0367(6) Uani 1 1 d . . .
H12A H 0.1649 0.8331 0.3888 0.055 Uiso 1 1 calc R . .
H12B H 0.3192 0.8506 0.3966 0.055 Uiso 1 1 calc R . .
H12C H 0.2036 0.8951 0.4082 0.055 Uiso 1 1 calc R . .
C13 C 0.2134(2) 0.51839(8) 0.77439(12) 0.0183(4) Uani 1 1 d . . .
C14 C 0.3767(3) 0.52976(10) 0.93538(17) 0.0356(6) Uani 1 1 d . . .
C15 C 0.1261(3) 0.59454(11) 0.91004(17) 0.0487(7) Uani 1 1 d . . .
H15A H 0.0687 0.6145 0.8716 0.073 Uiso 1 1 calc R . .
H15B H 0.1592 0.6196 0.9519 0.073 Uiso 1 1 calc R . .
H15C H 0.0742 0.5653 0.9352 0.073 Uiso 1 1 calc R . .
C16 C 0.3746(3) 0.62122(11) 0.81527(18) 0.0533(8) Uani 1 1 d . . .
H16A H 0.4565 0.6064 0.7915 0.08 Uiso 1 1 calc R . .
H16B H 0.3986 0.6462 0.8594 0.08 Uiso 1 1 calc R . .
H16C H 0.3231 0.641 0.7738 0.08 Uiso 1 1 calc R . .
C17 C -0.1245(2) 0.55151(8) 0.71627(14) 0.0216(4) Uani 1 1 d . . .
C18 C -0.1259(2) 0.48412(9) 0.87254(14) 0.0326(5) Uani 1 1 d . . .
H18A H -0.029 0.489 0.8801 0.049 Uiso 1 1 calc R . .
H18B H -0.153 0.449 0.8955 0.049 Uiso 1 1 calc R . .
H18C H -0.1736 0.5136 0.8999 0.049 Uiso 1 1 calc R . .
C19 C -0.0800(2) 0.42843(8) 0.70999(16) 0.0318(5) Uani 1 1 d . . .
H19A H -0.0966 0.4311 0.6516 0.048 Uiso 1 1 calc R . .
H19B H -0.1138 0.3934 0.7298 0.048 Uiso 1 1 calc R . .
H19C H 0.0167 0.4309 0.721 0.048 Uiso 1 1 calc R . .
C20 C -0.3538(2) 0.46976(10) 0.7576(2) 0.0371(6) Uani 1 1 d . . .
C21 C 0.1498(2) 0.60353(9) 0.60522(15) 0.0267(5) Uani 1 1 d . . .
C22 C 0.3415(3) 0.60864(12) 0.46005(16) 0.0467(7) Uani 1 1 d . . .
H22A H 0.2623 0.6154 0.4257 0.07 Uiso 1 1 calc R . .
H22B H 0.4067 0.5869 0.4301 0.07 Uiso 1 1 calc R . .
H22C H 0.3822 0.6435 0.4757 0.07 Uiso 1 1 calc R . .
C23 C 0.4478(3) 0.56789(15) 0.61542(19) 0.0659(10) Uani 1 1 d . . .
H23A H 0.4794 0.605 0.6263 0.099 Uiso 1 1 calc R . .
H23B H 0.5168 0.5478 0.586 0.099 Uiso 1 1 calc R . .
H23C H 0.4298 0.5494 0.6667 0.099 Uiso 1 1 calc R . .
C24 C 0.2362(4) 0.50051(12) 0.5232(2) 0.0781(13) Uani 1 1 d . . .
H24A H 0.2186 0.479 0.5719 0.117 Uiso 1 1 calc R . .
H24B H 0.3075 0.483 0.4922 0.117 Uiso 1 1 calc R . .
H24C H 0.1544 0.5027 0.4899 0.117 Uiso 1 1 calc R . .
H1A H 0.214(3) 0.8829(10) 0.7776(14) 0.035(7) Uiso 1 1 d . . .
H1B H 0.075(2) 0.8731(9) 0.8198(14) 0.028(6) Uiso 1 1 d . . .
H5A H -0.021(2) 0.7385(8) 0.6243(14) 0.020(6) Uiso 1 1 d . . .
H5B H 0.008(2) 0.7224(9) 0.7139(14) 0.030(6) Uiso 1 1 d . . .
H7A H -0.411(3) 0.7067(11) 0.6970(16) 0.047(8) Uiso 1 1 d . . .
H7B H -0.330(3) 0.6862(9) 0.6288(17) 0.037(7) Uiso 1 1 d . . .
H7C H -0.308(2) 0.6662(10) 0.7207(15) 0.034(7) Uiso 1 1 d . . .
H9A H 0.046(2) 0.8937(10) 0.5674(15) 0.037(7) Uiso 1 1 d . . .
H9B H -0.003(2) 0.8362(9) 0.5506(14) 0.029(6) Uiso 1 1 d . . .
H13A H 0.172(2) 0.4875(9) 0.7967(13) 0.021(6) Uiso 1 1 d . . .
H13B H 0.281(2) 0.5074(9) 0.7391(14) 0.027(6) Uiso 1 1 d . . .
H14A H 0.394(3) 0.5548(11) 0.9760(18) 0.052(8) Uiso 1 1 d . . .
H14B H 0.330(3) 0.4985(12) 0.9598(18) 0.061(9) Uiso 1 1 d . . .
H14C H 0.465(3) 0.5174(11) 0.9125(17) 0.051(8) Uiso 1 1 d . . .
H17A H -0.155(2) 0.5781(9) 0.7524(14) 0.029(6) Uiso 1 1 d . . .
H17B H -0.171(3) 0.5539(9) 0.6689(15) 0.031(7) Uiso 1 1 d . . .
H20A H -0.369(3) 0.4366(12) 0.7848(17) 0.056(9) Uiso 1 1 d . . .
H20B H -0.400(3) 0.4973(11) 0.7864(16) 0.042(8) Uiso 1 1 d . . .
H20C H -0.382(3) 0.4682(11) 0.7014(18) 0.052(9) Uiso 1 1 d . . .
H21A H 0.179(3) 0.6373(11) 0.6264(15) 0.039(7) Uiso 1 1 d . . .
H21B H 0.091(3) 0.6094(11) 0.5683(17) 0.050(9) Uiso 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C1 2.051(2) . ?
Zn1 C5 2.0556(19) . ?
Zn1 C9 2.074(2) . ?
Zn1 Na1 2.9196(8) . ?
Zn2 C13 2.047(2) . ?
Zn2 C21 2.052(2) . ?
Zn2 C17 2.065(2) . ?
Zn2 Na2 2.9183(8) . ?
Na1 C9 2.670(2) . ?
Na1 C13 2.684(2) 2_556 ?
Na1 C1 2.700(2) . ?
Na1 C14 2.975(3) 2_556 ?
Na1 C20 2.984(3) 2_456 ?
Na1 Si4 3.3584(9) 2_556 ?
Na1 H1A 2.27(2) . ?
Na1 H9A 2.27(2) . ?
Na2 C17 2.655(2) . ?
Na2 C21 2.658(2) . ?
Na2 C5 2.697(2) . ?
Na2 C7 2.816(3) . ?
Na2 Si2 3.2597(9) . ?
Na2 H5A 2.44(2) . ?
Na2 H5B 2.53(2) . ?
Na2 H7B 2.59(3) . ?
Na2 H7C 2.64(2) . ?
Na2 H17A 2.61(2) . ?
Na2 H17B 2.41(2) . ?
Na2 H21B 2.30(3) . ?
Si1 C1 1.846(2) . ?
Si1 C3 1.861(2) . ?
Si1 C2 1.866(3) . ?
Si1 C4 1.887(2) . ?
Si2 C5 1.842(2) . ?
Si2 C8 1.863(2) . ?
Si2 C6 1.868(2) . ?
Si2 C7 1.890(2) . ?
Si3 C9 1.841(2) . ?
Si3 C12 1.872(2) . ?
Si3 C10 1.874(2) . ?
Si3 C11 1.882(2) . ?
Si4 C13 1.841(2) . ?
Si4 C16 1.859(3) . ?
Si4 C15 1.868(3) . ?
Si4 C14 1.881(2) . ?
Si4 Na1 3.3584(9) 2_546 ?
Si5 C17 1.847(2) . ?
Si5 C18 1.861(2) . ?
Si5 C19 1.873(2) . ?
Si5 C20 1.890(3) . ?
Si6 C21 1.841(2) . ?
Si6 C24 1.867(3) . ?
Si6 C23 1.871(3) . ?
Si6 C22 1.873(2) . ?
C1 H1A 0.98(2) . ?
C1 H1B 0.94(2) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 H5A 0.96(2) . ?
C5 H5B 0.92(2) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.90(3) . ?
C7 H7B 0.96(3) . ?
C7 H7C 0.99(2) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.94(2) . ?
C9 H9B 0.94(2) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 Na1 2.684(2) 2_546 ?
C13 H13A 0.94(2) . ?
C13 H13B 0.94(2) . ?
C14 Na1 2.975(3) 2_546 ?
C14 H14A 0.93(3) . ?
C14 H14B 0.99(3) . ?
C14 H14C 1.01(3) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.94(2) . ?
C17 H17B 0.91(3) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 Na1 2.984(3) 2_446 ?
C20 H20A 0.94(3) . ?
C20 H20B 0.95(3) . ?
C20 H20C 0.97(3) . ?
C21 H21A 0.95(3) . ?
C21 H21B 0.86(3) . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?

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
C1 Zn1 C5 128.57(9) . . ?
C1 Zn1 C9 122.97(8) . . ?
C5 Zn1 C9 108.46(9) . . ?
C1 Zn1 Na1 62.99(6) . . ?
C5 Zn1 Na1 162.37(6) . . ?
C9 Zn1 Na1 61.93(6) . . ?
C13 Zn2 C21 119.60(9) . . ?
C13 Zn2 C17 121.28(9) . . ?
C21 Zn2 C17 119.12(9) . . ?
C13 Zn2 Na2 159.25(6) . . ?
C21 Zn2 Na2 61.78(6) . . ?
C17 Zn2 Na2 61.59(6) . . ?
C9 Na1 C13 148.46(8) . 2_556 ?
C9 Na1 C1 84.91(7) . . ?
C13 Na1 C1 108.14(7) 2_556 . ?
C9 Na1 Zn1 43.27(5) . . ?
C13 Na1 Zn1 146.90(5) 2_556 . ?
C1 Na1 Zn1 42.59(5) . . ?
C9 Na1 C14 98.76(7) . 2_556 ?
C13 Na1 C14 66.58(7) 2_556 2_556 ?
C1 Na1 C14 174.39(8) . 2_556 ?
Zn1 Na1 C14 141.68(6) . 2_556 ?
C9 Na1 C20 103.59(8) . 2_456 ?
C13 Na1 C20 104.53(7) 2_556 2_456 ?
C1 Na1 C20 91.77(8) . 2_456 ?
Zn1 Na1 C20 93.31(6) . 2_456 ?
C14 Na1 C20 91.50(9) 2_556 2_456 ?
C9 Na1 Si4 129.67(5) . 2_556 ?
C13 Na1 Si4 33.16(5) 2_556 2_556 ?
C1 Na1 Si4 141.08(5) . 2_556 ?
Zn1 Na1 Si4 170.16(4) . 2_556 ?
C14 Na1 Si4 33.88(5) 2_556 2_556 ?
C20 Na1 Si4 95.54(6) 2_456 2_556 ?
C9 Na1 H1A 96.1(6) . . ?
C13 Na1 H1A 89.9(6) 2_556 . ?
C1 Na1 H1A 20.5(6) . . ?
Zn1 Na1 H1A 58.2(6) . . ?
C14 Na1 H1A 154.0(7) 2_556 . ?
C20 Na1 H1A 105.7(6) 2_456 . ?
Si4 Na1 H1A 123.0(6) 2_556 . ?
C9 Na1 H9A 19.8(6) . . ?
C13 Na1 H9A 140.6(6) 2_556 . ?
C1 Na1 H9A 103.8(6) . . ?
Zn1 Na1 H9A 61.4(6) . . ?
C14 Na1 H9A 80.3(6) 2_556 . ?
C20 Na1 H9A 96.8(6) 2_456 . ?
Si4 Na1 H9A 113.1(6) 2_556 . ?
H1A Na1 H9A 115.9(9) . . ?
C17 Na2 C21 83.85(7) . . ?
C17 Na2 C5 133.36(8) . . ?
C21 Na2 C5 102.19(8) . . ?
C17 Na2 C7 98.44(7) . . ?
C21 Na2 C7 170.71(9) . . ?
C5 Na2 C7 69.67(7) . . ?
C17 Na2 Zn2 43.18(5) . . ?
C21 Na2 Zn2 42.86(5) . . ?
C5 Na2 Zn2 117.36(6) . . ?
C7 Na2 Zn2 136.18(7) . . ?
C17 Na2 Si2 121.70(6) . . ?
C21 Na2 Si2 136.54(6) . . ?
C5 Na2 Si2 34.40(5) . . ?
C7 Na2 Si2 35.30(5) . . ?
Zn2 Na2 Si2 136.92(3) . . ?
C17 Na2 H5A 152.6(5) . . ?
C21 Na2 H5A 94.4(5) . . ?
C5 Na2 H5A 20.7(5) . . ?
C7 Na2 H5A 79.4(5) . . ?
Zn2 Na2 H5A 123.3(5) . . ?
Si2 Na2 H5A 46.1(5) . . ?
C17 Na2 H5B 116.1(5) . . ?
C21 Na2 H5B 91.4(6) . . ?
C5 Na2 H5B 20.0(5) . . ?
C7 Na2 H5B 79.5(5) . . ?
Zn2 Na2 H5B 98.0(6) . . ?
Si2 Na2 H5B 47.0(5) . . ?
H5A Na2 H5B 36.5(7) . . ?
C17 Na2 H7B 104.2(5) . . ?
C21 Na2 H7B 166.9(6) . . ?
C5 Na2 H7B 79.9(5) . . ?
C7 Na2 H7B 20.0(6) . . ?
Zn2 Na2 H7B 147.1(6) . . ?
Si2 Na2 H7B 47.2(6) . . ?
H5A Na2 H7B 83.1(7) . . ?
H5B Na2 H7B 94.1(8) . . ?
C17 Na2 H7C 78.5(5) . . ?
C21 Na2 H7C 157.1(6) . . ?
C5 Na2 H7C 80.1(5) . . ?
C7 Na2 H7C 20.7(5) . . ?
Zn2 Na2 H7C 115.7(6) . . ?
Si2 Na2 H7C 48.4(5) . . ?
H5A Na2 H7C 94.5(7) . . ?
H5B Na2 H7C 83.4(8) . . ?
H7B Na2 H7C 35.8(8) . . ?
C17 Na2 H17A 20.5(5) . . ?
C21 Na2 H17A 97.8(5) . . ?
C5 Na2 H17A 115.2(5) . . ?
C7 Na2 H17A 82.2(5) . . ?
Zn2 Na2 H17A 55.0(5) . . ?
Si2 Na2 H17A 101.4(5) . . ?
H5A Na2 H17A 135.8(7) . . ?
H5B Na2 H17A 100.7(7) . . ?
H7B Na2 H17A 92.8(8) . . ?
H7C Na2 H17A 61.6(8) . . ?
C17 Na2 H17B 19.9(6) . . ?
C21 Na2 H17B 90.1(6) . . ?
C5 Na2 H17B 149.6(6) . . ?
C7 Na2 H17B 95.0(6) . . ?
Zn2 Na2 H17B 56.1(6) . . ?
Si2 Na2 H17B 126.4(6) . . ?
H5A Na2 H17B 170.3(8) . . ?
H5B Na2 H17B 135.0(8) . . ?
H7B Na2 H17B 94.3(8) . . ?
H7C Na2 H17B 78.2(8) . . ?
H17A Na2 H17B 34.8(7) . . ?
C17 Na2 H21B 91.8(7) . . ?
C21 Na2 H21B 18.1(7) . . ?
C5 Na2 H21B 108.1(7) . . ?
C7 Na2 H21B 167.5(7) . . ?
Zn2 Na2 H21B 56.2(7) . . ?
Si2 Na2 H21B 140.8(7) . . ?
H5A Na2 H21B 94.8(9) . . ?
H5B Na2 H21B 102.5(9) . . ?
H7B Na2 H21B 149.0(10) . . ?
H7C Na2 H21B 170.2(9) . . ?
H17A Na2 H21B 109.3(9) . . ?
H17B Na2 H21B 92.2(9) . . ?
C1 Si1 C3 112.12(11) . . ?
C1 Si1 C2 108.32(11) . . ?
C3 Si1 C2 110.10(13) . . ?
C1 Si1 C4 113.67(10) . . ?
C3 Si1 C4 105.74(12) . . ?
C2 Si1 C4 106.75(13) . . ?
C5 Si2 C8 108.92(10) . . ?
C5 Si2 C6 110.55(11) . . ?
C8 Si2 C6 109.56(11) . . ?
C5 Si2 C7 115.19(10) . . ?
C8 Si2 C7 107.33(11) . . ?
C6 Si2 C7 105.12(12) . . ?
C5 Si2 Na2 55.83(6) . . ?
C8 Si2 Na2 128.05(8) . . ?
C6 Si2 Na2 122.36(8) . . ?
C7 Si2 Na2 59.43(8) . . ?
C9 Si3 C12 114.27(11) . . ?
C9 Si3 C10 110.45(11) . . ?
C12 Si3 C10 108.16(12) . . ?
C9 Si3 C11 108.66(10) . . ?
C12 Si3 C11 107.20(11) . . ?
C10 Si3 C11 107.88(12) . . ?
C13 Si4 C16 111.69(12) . . ?
C13 Si4 C15 110.88(11) . . ?
C16 Si4 C15 108.23(15) . . ?
C13 Si4 C14 113.63(10) . . ?
C16 Si4 C14 106.50(13) . . ?
C15 Si4 C14 105.54(14) . . ?
C13 Si4 Na1 52.87(6) . 2_546 ?
C16 Si4 Na1 117.17(11) . 2_546 ?
C15 Si4 Na1 134.59(10) . 2_546 ?
C14 Si4 Na1 61.83(8) . 2_546 ?
C17 Si5 C18 111.68(11) . . ?
C17 Si5 C19 110.33(11) . . ?
C18 Si5 C19 109.80(11) . . ?
C17 Si5 C20 113.35(11) . . ?
C18 Si5 C20 104.44(13) . . ?
C19 Si5 C20 106.99(12) . . ?
C21 Si6 C24 108.01(14) . . ?
C21 Si6 C23 113.22(14) . . ?
C24 Si6 C23 110.43(18) . . ?
C21 Si6 C22 112.60(12) . . ?
C24 Si6 C22 108.85(14) . . ?
C23 Si6 C22 103.65(13) . . ?
Si1 C1 Zn1 113.39(10) . . ?
Si1 C1 Na1 156.92(12) . . ?
Zn1 C1 Na1 74.42(7) . . ?
Si1 C1 H1A 104.0(14) . . ?
Zn1 C1 H1A 112.2(14) . . ?
Na1 C1 H1A 54.1(14) . . ?
Si1 C1 H1B 108.5(14) . . ?
Zn1 C1 H1B 107.8(14) . . ?
Na1 C1 H1B 88.2(14) . . ?
H1A C1 H1B 110.9(19) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 Zn1 107.39(9) . . ?
Si2 C5 Na2 89.76(8) . . ?
Zn1 C5 Na2 160.97(10) . . ?
Si2 C5 H5A 110.6(14) . . ?
Zn1 C5 H5A 101.2(12) . . ?
Na2 C5 H5A 64.1(12) . . ?
Si2 C5 H5B 116.6(15) . . ?
Zn1 C5 H5B 108.2(15) . . ?
Na2 C5 H5B 69.6(14) . . ?
H5A C5 H5B 111.6(19) . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 Na2 85.27(9) . . ?
Si2 C7 H7A 109.3(18) . . ?
Na2 C7 H7A 165.4(18) . . ?
Si2 C7 H7B 111.8(15) . . ?
Na2 C7 H7B 66.8(16) . . ?
H7A C7 H7B 106(2) . . ?
Si2 C7 H7C 115.5(14) . . ?
Na2 C7 H7C 69.9(14) . . ?
H7A C7 H7C 103(2) . . ?
H7B C7 H7C 111(2) . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 Zn1 109.53(10) . . ?
Si3 C9 Na1 104.43(9) . . ?
Zn1 C9 Na1 74.80(7) . . ?
Si3 C9 H9A 107.2(16) . . ?
Zn1 C9 H9A 123.6(15) . . ?
Na1 C9 H9A 55.4(15) . . ?
Si3 C9 H9B 108.5(15) . . ?
Zn1 C9 H9B 99.6(14) . . ?
Na1 C9 H9B 146.5(15) . . ?
H9A C9 H9B 108(2) . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si4 C13 Zn2 110.53(9) . . ?
Si4 C13 Na1 93.97(8) . 2_546 ?
Zn2 C13 Na1 155.10(10) . 2_546 ?
Si4 C13 H13A 110.2(13) . . ?
Zn2 C13 H13A 109.1(14) . . ?
Na1 C13 H13A 64.1(13) 2_546 . ?
Si4 C13 H13B 114.0(14) . . ?
Zn2 C13 H13B 103.0(14) . . ?
Na1 C13 H13B 61.1(14) 2_546 . ?
H13A C13 H13B 109.8(18) . . ?
Si4 C14 Na1 84.29(9) . 2_546 ?
Si4 C14 H14A 108.0(17) . . ?
Na1 C14 H14A 166.6(18) 2_546 . ?
Si4 C14 H14B 112.0(18) . . ?
Na1 C14 H14B 71.0(17) 2_546 . ?
H14A C14 H14B 108(2) . . ?
Si4 C14 H14C 110.7(16) . . ?
Na1 C14 H14C 61.1(16) 2_546 . ?
H14A C14 H14C 108(2) . . ?
H14B C14 H14C 110(2) . . ?
Si4 C15 H15A 109.5 . . ?
Si4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si4 C16 H16A 109.5 . . ?
Si4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si5 C17 Zn2 110.88(10) . . ?
Si5 C17 Na2 171.55(12) . . ?
Zn2 C17 Na2 75.22(6) . . ?
Si5 C17 H17A 105.3(14) . . ?
Zn2 C17 H17A 111.6(15) . . ?
Na2 C17 H17A 76.8(14) . . ?
Si5 C17 H17B 107.2(15) . . ?
Zn2 C17 H17B 111.8(16) . . ?
Na2 C17 H17B 64.6(14) . . ?
H17A C17 H17B 110(2) . . ?
Si5 C18 H18A 109.5 . . ?
Si5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si5 C19 H19A 109.5 . . ?
Si5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si5 C20 Na1 156.90(16) . 2_446 ?
Si5 C20 H20A 108.3(18) . . ?
Na1 C20 H20A 57.2(18) 2_446 . ?
Si5 C20 H20B 108.2(16) . . ?
Na1 C20 H20B 65.1(16) 2_446 . ?
H20A C20 H20B 107(2) . . ?
Si5 C20 H20C 109.0(18) . . ?
Na1 C20 H20C 93.7(17) 2_446 . ?
H20A C20 H20C 112(2) . . ?
H20B C20 H20C 112(2) . . ?
Si6 C21 Zn2 112.45(11) . . ?
Si6 C21 Na2 161.28(14) . . ?
Zn2 C21 Na2 75.36(7) . . ?
Si6 C21 H21A 108.9(16) . . ?
Zn2 C21 H21A 108.0(15) . . ?
Na2 C21 H21A 83.3(16) . . ?
Si6 C21 H21B 105.1(19) . . ?
Zn2 C21 H21B 113.3(19) . . ?
Na2 C21 H21B 56.6(19) . . ?
H21A C21 H21B 109(2) . . ?
Si6 C22 H22A 109.5 . . ?
Si6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si6 C23 H23A 109.5 . . ?
Si6 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si6 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si6 C24 H24A 109.5 . . ?
Si6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
C1 Zn1 Na1 C9 164.61(10) . . . . ?
C5 Zn1 Na1 C9 -60.4(2) . . . . ?
C1 Zn1 Na1 C13 34.28(12) . . . 2_556 ?
C5 Zn1 Na1 C13 169.2(2) . . . 2_556 ?
C9 Zn1 Na1 C13 -130.34(13) . . . 2_556 ?
C5 Zn1 Na1 C1 135.0(2) . . . . ?
C9 Zn1 Na1 C1 -164.61(10) . . . . ?
C1 Zn1 Na1 C14 174.37(14) . . . 2_556 ?
C5 Zn1 Na1 C14 -50.7(2) . . . 2_556 ?
C9 Zn1 Na1 C14 9.75(13) . . . 2_556 ?
C1 Zn1 Na1 C20 -89.01(10) . . . 2_456 ?
C5 Zn1 Na1 C20 46.0(2) . . . 2_456 ?
C9 Zn1 Na1 C20 106.37(10) . . . 2_456 ?
C1 Zn1 Na1 Si4 117.0(2) . . . 2_556 ?
C5 Zn1 Na1 Si4 -108.0(3) . . . 2_556 ?
C9 Zn1 Na1 Si4 -47.6(2) . . . 2_556 ?
C13 Zn2 Na2 C17 -103.79(19) . . . . ?
C21 Zn2 Na2 C17 156.66(12) . . . . ?
C13 Zn2 Na2 C21 99.5(2) . . . . ?
C17 Zn2 Na2 C21 -156.66(12) . . . . ?
C13 Zn2 Na2 C5 21.55(19) . . . . ?
C21 Zn2 Na2 C5 -78.00(11) . . . . ?
C17 Zn2 Na2 C5 125.34(10) . . . . ?
C13 Zn2 Na2 C7 -67.0(2) . . . . ?
C21 Zn2 Na2 C7 -166.52(12) . . . . ?
C17 Zn2 Na2 C7 36.82(11) . . . . ?
C13 Zn2 Na2 Si2 -14.67(19) . . . . ?
C21 Zn2 Na2 Si2 -114.21(10) . . . . ?
C17 Zn2 Na2 Si2 89.13(9) . . . . ?
C17 Na2 Si2 C5 121.76(11) . . . . ?
C21 Na2 Si2 C5 3.80(12) . . . . ?
C7 Na2 Si2 C5 176.75(14) . . . . ?
Zn2 Na2 Si2 C5 68.23(10) . . . . ?
C17 Na2 Si2 C8 33.69(12) . . . . ?
C21 Na2 Si2 C8 -84.27(13) . . . . ?
C5 Na2 Si2 C8 -88.07(13) . . . . ?
C7 Na2 Si2 C8 88.68(14) . . . . ?
Zn2 Na2 Si2 C8 -19.84(11) . . . . ?
C17 Na2 Si2 C6 -144.09(11) . . . . ?
C21 Na2 Si2 C6 97.94(13) . . . . ?
C5 Na2 Si2 C6 94.14(13) . . . . ?
C7 Na2 Si2 C6 -89.11(14) . . . . ?
Zn2 Na2 Si2 C6 162.37(10) . . . . ?
C17 Na2 Si2 C7 -54.99(12) . . . . ?
C21 Na2 Si2 C7 -172.95(14) . . . . ?
C5 Na2 Si2 C7 -176.75(14) . . . . ?
Zn2 Na2 Si2 C7 -108.52(11) . . . . ?
C3 Si1 C1 Zn1 -62.23(16) . . . . ?
C2 Si1 C1 Zn1 59.46(15) . . . . ?
C4 Si1 C1 Zn1 177.92(12) . . . . ?
C3 Si1 C1 Na1 -167.8(3) . . . . ?
C2 Si1 C1 Na1 -46.1(3) . . . . ?
C4 Si1 C1 Na1 72.3(3) . . . . ?
C5 Zn1 C1 Si1 38.99(17) . . . . ?
C9 Zn1 C1 Si1 -140.71(11) . . . . ?
Na1 Zn1 C1 Si1 -156.92(14) . . . . ?
C5 Zn1 C1 Na1 -164.09(8) . . . . ?
C9 Zn1 C1 Na1 16.20(10) . . . . ?
C9 Na1 C1 Si1 102.9(3) . . . . ?
C13 Na1 C1 Si1 -47.7(3) 2_556 . . . ?
Zn1 Na1 C1 Si1 113.4(3) . . . . ?
C14 Na1 C1 Si1 -28.1(10) 2_556 . . . ?
C20 Na1 C1 Si1 -153.6(3) 2_456 . . . ?
Si4 Na1 C1 Si1 -52.6(3) 2_556 . . . ?
C9 Na1 C1 Zn1 -10.52(7) . . . . ?
C13 Na1 C1 Zn1 -161.12(7) 2_556 . . . ?
C14 Na1 C1 Zn1 -141.5(8) 2_556 . . . ?
C20 Na1 C1 Zn1 92.97(8) 2_456 . . . ?
Si4 Na1 C1 Zn1 -165.98(6) 2_556 . . . ?
C8 Si2 C5 Zn1 -64.66(13) . . . . ?
C6 Si2 C5 Zn1 55.77(13) . . . . ?
C7 Si2 C5 Zn1 174.73(11) . . . . ?
Na2 Si2 C5 Zn1 171.64(14) . . . . ?
C8 Si2 C5 Na2 123.70(9) . . . . ?
C6 Si2 C5 Na2 -115.87(9) . . . . ?
C7 Si2 C5 Na2 3.09(13) . . . . ?
C1 Zn1 C5 Si2 88.90(13) . . . . ?
C9 Zn1 C5 Si2 -91.36(12) . . . . ?
Na1 Zn1 C5 Si2 -37.4(3) . . . . ?
C1 Zn1 C5 Na2 -117.6(3) . . . . ?
C9 Zn1 C5 Na2 62.1(4) . . . . ?
Na1 Zn1 C5 Na2 116.1(3) . . . . ?
C17 Na2 C5 Si2 -84.27(12) . . . . ?
C21 Na2 C5 Si2 -177.33(8) . . . . ?
C7 Na2 C5 Si2 -2.00(8) . . . . ?
Zn2 Na2 C5 Si2 -134.43(7) . . . . ?
C17 Na2 C5 Zn1 120.9(3) . . . . ?
C21 Na2 C5 Zn1 27.9(4) . . . . ?
C7 Na2 C5 Zn1 -156.8(4) . . . . ?
Zn2 Na2 C5 Zn1 70.8(3) . . . . ?
Si2 Na2 C5 Zn1 -154.8(4) . . . . ?
C5 Si2 C7 Na2 -2.97(13) . . . . ?
C8 Si2 C7 Na2 -124.44(9) . . . . ?
C6 Si2 C7 Na2 118.97(10) . . . . ?
C17 Na2 C7 Si2 135.22(10) . . . . ?
C21 Na2 C7 Si2 31.5(5) . . . . ?
C5 Na2 C7 Si2 1.96(8) . . . . ?
Zn2 Na2 C7 Si2 110.72(9) . . . . ?
C12 Si3 C9 Zn1 166.22(10) . . . . ?
C10 Si3 C9 Zn1 44.01(15) . . . . ?
C11 Si3 C9 Zn1 -74.14(12) . . . . ?
C12 Si3 C9 Na1 -115.09(11) . . . . ?
C10 Si3 C9 Na1 122.71(11) . . . . ?
C11 Si3 C9 Na1 4.56(12) . . . . ?
C1 Zn1 C9 Si3 83.87(13) . . . . ?
C5 Zn1 C9 Si3 -95.89(11) . . . . ?
Na1 Zn1 C9 Si3 100.24(11) . . . . ?
C1 Zn1 C9 Na1 -16.36(10) . . . . ?
C5 Zn1 C9 Na1 163.88(7) . . . . ?
C13 Na1 C9 Si3 20.56(18) 2_556 . . . ?
C1 Na1 C9 Si3 -96.33(10) . . . . ?
Zn1 Na1 C9 Si3 -106.72(11) . . . . ?
C14 Na1 C9 Si3 79.38(10) 2_556 . . . ?
C20 Na1 C9 Si3 173.07(10) 2_456 . . . ?
Si4 Na1 C9 Si3 63.85(11) 2_556 . . . ?
C13 Na1 C9 Zn1 127.28(12) 2_556 . . . ?
C1 Na1 C9 Zn1 10.39(7) . . . . ?
C14 Na1 C9 Zn1 -173.90(8) 2_556 . . . ?
C20 Na1 C9 Zn1 -80.21(8) 2_456 . . . ?
Si4 Na1 C9 Zn1 170.57(5) 2_556 . . . ?
C16 Si4 C13 Zn2 -67.11(16) . . . . ?
C15 Si4 C13 Zn2 53.70(15) . . . . ?
C14 Si4 C13 Zn2 172.38(12) . . . . ?
Na1 Si4 C13 Zn2 -175.48(14) 2_546 . . . ?
C16 Si4 C13 Na1 108.37(13) . . . 2_546 ?
C15 Si4 C13 Na1 -130.82(12) . . . 2_546 ?
C14 Si4 C13 Na1 -12.14(14) . . . 2_546 ?
C21 Zn2 C13 Si4 85.32(13) . . . . ?
C17 Zn2 C13 Si4 -94.49(12) . . . . ?
Na2 Zn2 C13 Si4 -2.6(3) . . . . ?
C21 Zn2 C13 Na1 -83.9(3) . . . 2_546 ?
C17 Zn2 C13 Na1 96.3(2) . . . 2_546 ?
Na2 Zn2 C13 Na1 -171.88(11) . . . 2_546 ?
C13 Si4 C14 Na1 10.97(13) . . . 2_546 ?
C16 Si4 C14 Na1 -112.43(12) . . . 2_546 ?
C15 Si4 C14 Na1 132.67(10) . . . 2_546 ?
C18 Si5 C17 Zn2 76.06(14) . . . . ?
C19 Si5 C17 Zn2 -46.35(15) . . . . ?
C20 Si5 C17 Zn2 -166.30(13) . . . . ?
C18 Si5 C17 Na2 -148.7(8) . . . . ?
C19 Si5 C17 Na2 88.9(8) . . . . ?
C20 Si5 C17 Na2 -31.0(9) . . . . ?
C13 Zn2 C17 Si5 -29.88(15) . . . . ?
C21 Zn2 C17 Si5 150.31(11) . . . . ?
Na2 Zn2 C17 Si5 173.86(14) . . . . ?
C13 Zn2 C17 Na2 156.26(7) . . . . ?
C21 Zn2 C17 Na2 -23.55(11) . . . . ?
C21 Na2 C17 Si5 -121.4(8) . . . . ?
C5 Na2 C17 Si5 137.6(8) . . . . ?
C7 Na2 C17 Si5 67.7(8) . . . . ?
Zn2 Na2 C17 Si5 -137.2(9) . . . . ?
Si2 Na2 C17 Si5 96.2(8) . . . . ?
C21 Na2 C17 Zn2 15.73(8) . . . . ?
C5 Na2 C17 Zn2 -85.25(10) . . . . ?
C7 Na2 C17 Zn2 -155.20(8) . . . . ?
Si2 Na2 C17 Zn2 -126.61(5) . . . . ?
C17 Si5 C20 Na1 -129.9(3) . . . 2_446 ?
C18 Si5 C20 Na1 -8.1(4) . . . 2_446 ?
C19 Si5 C20 Na1 108.2(3) . . . 2_446 ?
C24 Si6 C21 Zn2 53.22(19) . . . . ?
C23 Si6 C21 Zn2 -69.39(18) . . . . ?
C22 Si6 C21 Zn2 173.44(13) . . . . ?
C24 Si6 C21 Na2 -58.3(4) . . . . ?
C23 Si6 C21 Na2 179.1(3) . . . . ?
C22 Si6 C21 Na2 61.9(4) . . . . ?
C13 Zn2 C21 Si6 41.67(17) . . . . ?
C17 Zn2 C21 Si6 -138.51(12) . . . . ?
Na2 Zn2 C21 Si6 -162.02(17) . . . . ?
C13 Zn2 C21 Na2 -156.31(7) . . . . ?
C17 Zn2 C21 Na2 23.51(11) . . . . ?
C17 Na2 C21 Si6 101.5(4) . . . . ?
C5 Na2 C21 Si6 -125.4(4) . . . . ?
C7 Na2 C21 Si6 -153.7(4) . . . . ?
Zn2 Na2 C21 Si6 117.3(4) . . . . ?
Si2 Na2 C21 Si6 -127.6(3) . . . . ?
C17 Na2 C21 Zn2 -15.82(8) . . . . ?
C5 Na2 C21 Zn2 117.28(8) . . . . ?
C7 Na2 C21 Zn2 89.0(5) . . . . ?
Si2 Na2 C21 Zn2 115.08(7) . . . . ?
_database_code_depnum_ccdc_archive 'CCDC 996624'
#######################################################################
#
#                 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_kznr3

_audit_creation_date             2012-08-15T14:58:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 H33 K1 Si3 Zn1'
_chemical_formula_sum            'C12 H33 K1 Si3 Zn1'
_chemical_formula_weight         366.12
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.0083(11)
_cell_length_b                   18.6159(10)
_cell_length_c                   11.2426(10)
_cell_angle_alpha                90
_cell_angle_beta                 115.011(11)
_cell_angle_gamma                90
_cell_volume                     2087.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5665
_cell_measurement_theta_min      2.9583
_cell_measurement_theta_max      29.8507
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
        (compiled Aug 27 2010,11:50:40)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.67258
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 16.0727
_diffrn_orient_matrix_ub_11      0.0254465
_diffrn_orient_matrix_ub_12      0.0100112
_diffrn_orient_matrix_ub_13      0.067073
_diffrn_orient_matrix_ub_21      0.0659243
_diffrn_orient_matrix_ub_22      -0.0080935
_diffrn_orient_matrix_ub_23      0.0079158
_diffrn_orient_matrix_ub_31      0.0078326
_diffrn_orient_matrix_ub_32      0.0358581
_diffrn_orient_matrix_ub_33      -0.0169884
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_number            21930
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         29.92
_diffrn_reflns_theta_full        27
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.912
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_reflns_number_total             5515
_reflns_number_gt                3182
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
        (compiled Aug 27 2010,11:50:40)
;
_computing_cell_refinement       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
        (compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
        (compiled Aug 27 2010,11:50:40)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0575P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5515
_refine_ls_number_parameters     196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.1062
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.244
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.099

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.41869(4) 0.37489(2) 0.85429(4) 0.02403(13) Uani 1 1 d . . .
K1 K 0.42916(9) 0.62388(4) 0.69125(8) 0.0349(2) Uani 1 1 d . . .
Si1 Si 0.29013(10) 0.43985(5) 0.56019(9) 0.0253(2) Uani 1 1 d . . .
Si2 Si 0.19017(10) 0.37782(5) 0.96901(9) 0.0282(2) Uani 1 1 d . . .
Si3 Si 0.70004(10) 0.30377(5) 0.93616(9) 0.0243(2) Uani 1 1 d . . .
C1 C 0.3875(4) 0.46177(16) 0.7337(3) 0.0256(8) Uani 1 1 d . . .
H1A H 0.3397 0.4994 0.7596 0.031 Uiso 1 1 calc R . .
H1B H 0.4753 0.4817 0.7456 0.031 Uiso 1 1 calc R . .
C2 C 0.3989(6) 0.3891(3) 0.4995(5) 0.0518(13) Uani 1 1 d . . .
C3 C 0.2271(5) 0.5193(2) 0.4475(4) 0.0499(12) Uani 1 1 d . . .
H3A H 0.1792 0.552 0.4812 0.075 Uiso 1 1 calc R . .
H3B H 0.1661 0.5028 0.3596 0.075 Uiso 1 1 calc R . .
H3C H 0.3031 0.5446 0.4429 0.075 Uiso 1 1 calc R . .
C4 C 0.1389(5) 0.3866(2) 0.5347(5) 0.0526(12) Uani 1 1 d . . .
H4A H 0.1657 0.3423 0.5863 0.079 Uiso 1 1 calc R . .
H4B H 0.0905 0.3747 0.4415 0.079 Uiso 1 1 calc R . .
H4C H 0.0805 0.4148 0.5629 0.079 Uiso 1 1 calc R . .
C5 C 0.3699(4) 0.37762(18) 1.0104(3) 0.0294(8) Uani 1 1 d . . .
H5A H 0.411 0.3354 1.0668 0.035 Uiso 1 1 calc R . .
H5B H 0.4104 0.4212 1.0628 0.035 Uiso 1 1 calc R . .
C6 C 0.1069(4) 0.3005(2) 0.8567(4) 0.0414(10) Uani 1 1 d . . .
H6A H 0.1161 0.3065 0.7743 0.062 Uiso 1 1 calc R . .
H6B H 0.0116 0.2993 0.8383 0.062 Uiso 1 1 calc R . .
H6C H 0.1495 0.2555 0.8988 0.062 Uiso 1 1 calc R . .
C7 C 0.1535(4) 0.3694(2) 1.1184(4) 0.0439(10) Uani 1 1 d . . .
H7A H 0.1957 0.3257 1.167 0.066 Uiso 1 1 calc R . .
H7B H 0.0563 0.3668 1.0905 0.066 Uiso 1 1 calc R . .
H7C H 0.1893 0.4114 1.1752 0.066 Uiso 1 1 calc R . .
C8 C 0.1125(4) 0.46400(19) 0.8849(4) 0.0386(9) Uani 1 1 d . . .
H8A H 0.1552 0.5045 0.9433 0.058 Uiso 1 1 calc R . .
H8B H 0.0164 0.4636 0.8632 0.058 Uiso 1 1 calc R . .
H8C H 0.1252 0.4689 0.8041 0.058 Uiso 1 1 calc R . .
C9 C 0.5214(3) 0.28425(17) 0.8453(3) 0.0269(8) Uani 1 1 d . . .
H9A H 0.4957 0.2429 0.8851 0.032 Uiso 1 1 calc R . .
H9B H 0.5007 0.2724 0.7528 0.032 Uiso 1 1 calc R . .
C10 C 0.7517(4) 0.36997(19) 0.8414(4) 0.0369(9) Uani 1 1 d . . .
H10A H 0.7385 0.349 0.7569 0.055 Uiso 1 1 calc R . .
H10B H 0.8465 0.3821 0.8914 0.055 Uiso 1 1 calc R . .
H10C H 0.6972 0.4135 0.8264 0.055 Uiso 1 1 calc R . .
C11 C 0.8201(4) 0.2260(2) 0.9749(4) 0.0345(9) Uani 1 1 d . . .
C12 C 0.7308(5) 0.3411(2) 1.1010(4) 0.0353(10) Uani 1 1 d . . .
H2A H 0.348(5) 0.372(2) 0.421(5) 0.068(16) Uiso 1 1 d . . .
H2B H 0.414(4) 0.345(2) 0.537(4) 0.038(12) Uiso 1 1 d . . .
H2C H 0.475(6) 0.421(3) 0.509(6) 0.12(3) Uiso 1 1 d . . .
H11A H 0.914(4) 0.241(2) 1.029(4) 0.046(12) Uiso 1 1 d . . .
H11B H 0.829(4) 0.1989(19) 0.904(4) 0.036(11) Uiso 1 1 d . . .
H11C H 0.805(4) 0.192(2) 1.029(4) 0.053(13) Uiso 1 1 d . . .
H12A H 0.688(4) 0.389(2) 1.091(4) 0.048(12) Uiso 1 1 d . . .
H12B H 0.705(3) 0.3103(18) 1.143(3) 0.023(10) Uiso 1 1 d . . .
H12C H 0.825(4) 0.3515(18) 1.152(4) 0.033(11) Uiso 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C5 2.042(3) . ?
Zn1 C1 2.044(3) . ?
Zn1 C9 2.057(3) . ?
K1 C9 3.093(3) 2_656 ?
K1 C5 3.141(4) 3_667 ?
K1 C11 3.209(5) 2_656 ?
K1 C2 3.417(5) 3_666 ?
K1 C12 3.530(4) 3_667 ?
K1 Si3 3.6833(12) 2_656 ?
K1 Si1 3.7872(12) . ?
Si1 C1 1.831(3) . ?
Si1 C4 1.853(4) . ?
Si1 C2 1.866(5) . ?
Si1 C3 1.879(4) . ?
Si2 C5 1.831(4) . ?
Si2 C8 1.875(4) . ?
Si2 C6 1.878(4) . ?
Si2 C7 1.893(4) . ?
Si3 C9 1.829(4) . ?
Si3 C10 1.868(3) . ?
Si3 C12 1.871(4) . ?
Si3 C11 1.882(4) . ?
Si3 K1 3.6833(12) 2_646 ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 K1 3.417(5) 3_666 ?
C2 H2A 0.88(5) . ?
C2 H2B 0.90(4) . ?
C2 H2C 1.00(6) . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 K1 3.141(4) 3_667 ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 K1 3.093(3) 2_646 ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 K1 3.209(5) 2_646 ?
C11 H11A 0.99(4) . ?
C11 H11B 0.98(4) . ?
C11 H11C 0.94(4) . ?
C12 K1 3.530(4) 3_667 ?
C12 H12A 0.99(4) . ?
C12 H12B 0.86(3) . ?
C12 H12C 0.97(4) . ?

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
C5 Zn1 C1 121.26(13) . . ?
C5 Zn1 C9 114.37(13) . . ?
C1 Zn1 C9 123.92(13) . . ?
C9 K1 C5 93.80(9) 2_656 3_667 ?
C9 K1 C11 60.39(10) 2_656 2_656 ?
C5 K1 C11 132.02(10) 3_667 2_656 ?
C9 K1 C2 79.04(12) 2_656 3_666 ?
C5 K1 C2 110.04(12) 3_667 3_666 ?
C11 K1 C2 103.94(12) 2_656 3_666 ?
C9 K1 C12 94.27(9) 2_656 3_667 ?
C5 K1 C12 67.56(10) 3_667 3_667 ?
C11 K1 C12 74.50(11) 2_656 3_667 ?
C2 K1 C12 172.85(13) 3_666 3_667 ?
C9 K1 Si3 29.71(7) 2_656 2_656 ?
C5 K1 Si3 113.90(7) 3_667 2_656 ?
C11 K1 Si3 30.73(7) 2_656 2_656 ?
C2 K1 Si3 92.62(10) 3_666 2_656 ?
C12 K1 Si3 82.57(8) 3_667 2_656 ?
C9 K1 Si1 152.42(7) 2_656 . ?
C5 K1 Si1 113.18(7) 3_667 . ?
C11 K1 Si1 101.78(8) 2_656 . ?
C2 K1 Si1 86.08(11) 3_666 . ?
C12 K1 Si1 101.06(8) 3_667 . ?
Si3 K1 Si1 130.17(3) 2_656 . ?
C1 Si1 C4 111.52(18) . . ?
C1 Si1 C2 109.0(2) . . ?
C4 Si1 C2 110.3(3) . . ?
C1 Si1 C3 115.21(16) . . ?
C4 Si1 C3 105.4(2) . . ?
C2 Si1 C3 105.2(2) . . ?
C1 Si1 K1 54.95(10) . . ?
C4 Si1 K1 137.13(14) . . ?
C2 Si1 K1 112.6(2) . . ?
C3 Si1 K1 61.55(13) . . ?
C5 Si2 C8 110.08(17) . . ?
C5 Si2 C6 109.70(17) . . ?
C8 Si2 C6 109.1(2) . . ?
C5 Si2 C7 112.78(18) . . ?
C8 Si2 C7 107.18(18) . . ?
C6 Si2 C7 107.88(18) . . ?
C9 Si3 C10 109.10(17) . . ?
C9 Si3 C12 109.22(19) . . ?
C10 Si3 C12 110.38(19) . . ?
C9 Si3 C11 117.42(18) . . ?
C10 Si3 C11 106.62(19) . . ?
C12 Si3 C11 103.9(2) . . ?
C9 Si3 K1 56.96(10) . 2_646 ?
C10 Si3 K1 122.60(13) . 2_646 ?
C12 Si3 K1 126.97(14) . 2_646 ?
C11 Si3 K1 60.59(14) . 2_646 ?
Si1 C1 Zn1 112.88(16) . . ?
Si1 C1 H1A 109 . . ?
Zn1 C1 H1A 109 . . ?
Si1 C1 H1B 109 . . ?
Zn1 C1 H1B 109 . . ?
H1A C1 H1B 107.8 . . ?
Si1 C2 K1 151.3(3) . 3_666 ?
Si1 C2 H2A 108(3) . . ?
K1 C2 H2A 68(3) 3_666 . ?
Si1 C2 H2B 108(2) . . ?
K1 C2 H2B 101(2) 3_666 . ?
H2A C2 H2B 94(4) . . ?
Si1 C2 H2C 108(3) . . ?
K1 C2 H2C 56(3) 3_666 . ?
H2A C2 H2C 118(5) . . ?
H2B C2 H2C 121(5) . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 Zn1 115.47(18) . . ?
Si2 C5 K1 117.96(14) . 3_667 ?
Zn1 C5 K1 126.54(15) . 3_667 ?
Si2 C5 H5A 108.4 . . ?
Zn1 C5 H5A 108.4 . . ?
K1 C5 H5A 52 3_667 . ?
Si2 C5 H5B 108.4 . . ?
Zn1 C5 H5B 108.4 . . ?
K1 C5 H5B 55.7 3_667 . ?
H5A C5 H5B 107.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 Zn1 107.04(16) . . ?
Si3 C9 K1 93.33(12) . 2_646 ?
Zn1 C9 K1 158.33(16) . 2_646 ?
Si3 C9 H9A 110.3 . . ?
Zn1 C9 H9A 110.3 . . ?
K1 C9 H9A 53.8 2_646 . ?
Si3 C9 H9B 110.3 . . ?
Zn1 C9 H9B 110.3 . . ?
K1 C9 H9B 67.7 2_646 . ?
H9A C9 H9B 108.6 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 K1 88.68(16) . 2_646 ?
Si3 C11 H11A 112(2) . . ?
K1 C11 H11A 160(2) 2_646 . ?
Si3 C11 H11B 121(2) . . ?
K1 C11 H11B 65(2) 2_646 . ?
H11A C11 H11B 102(3) . . ?
Si3 C11 H11C 112(2) . . ?
K1 C11 H11C 69(3) 2_646 . ?
H11A C11 H11C 103(3) . . ?
H11B C11 H11C 106(3) . . ?
Si3 C12 K1 142.3(2) . 3_667 ?
Si3 C12 H12A 110(2) . . ?
K1 C12 H12A 64(2) 3_667 . ?
Si3 C12 H12B 109(2) . . ?
K1 C12 H12B 53(2) 3_667 . ?
H12A C12 H12B 114(3) . . ?
Si3 C12 H12C 111(2) . . ?
K1 C12 H12C 106(2) 3_667 . ?
H12A C12 H12C 103(3) . . ?
H12B C12 H12C 109(3) . . ?

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
C9 K1 Si1 C1 177.7(2) 2_656 . . . ?
C5 K1 Si1 C1 10.41(15) 3_667 . . . ?
C11 K1 Si1 C1 -136.01(16) 2_656 . . . ?
C2 K1 Si1 C1 120.55(16) 3_666 . . . ?
C12 K1 Si1 C1 -59.75(15) 3_667 . . . ?
Si3 K1 Si1 C1 -149.32(14) 2_656 . . . ?
C9 K1 Si1 C4 -97.9(3) 2_656 . . . ?
C5 K1 Si1 C4 94.8(2) 3_667 . . . ?
C11 K1 Si1 C4 -51.6(2) 2_656 . . . ?
C2 K1 Si1 C4 -155.0(2) 3_666 . . . ?
C12 K1 Si1 C4 24.7(2) 3_667 . . . ?
Si3 K1 Si1 C4 -64.9(2) 2_656 . . . ?
C9 K1 Si1 C2 79.7(2) 2_656 . . . ?
C5 K1 Si1 C2 -87.6(2) 3_667 . . . ?
C11 K1 Si1 C2 126.0(2) 2_656 . . . ?
C2 K1 Si1 C2 22.6(3) 3_666 . . . ?
C12 K1 Si1 C2 -157.7(2) 3_667 . . . ?
Si3 K1 Si1 C2 112.70(19) 2_656 . . . ?
C9 K1 Si1 C3 -15.9(2) 2_656 . . . ?
C5 K1 Si1 C3 176.78(18) 3_667 . . . ?
C11 K1 Si1 C3 30.36(18) 2_656 . . . ?
C2 K1 Si1 C3 -73.08(19) 3_666 . . . ?
C12 K1 Si1 C3 106.62(18) 3_667 . . . ?
Si3 K1 Si1 C3 17.04(17) 2_656 . . . ?
C4 Si1 C1 Zn1 47.8(2) . . . . ?
C2 Si1 C1 Zn1 -74.1(3) . . . . ?
C3 Si1 C1 Zn1 167.89(19) . . . . ?
K1 Si1 C1 Zn1 -178.9(2) . . . . ?
C5 Zn1 C1 Si1 -126.78(18) . . . . ?
C9 Zn1 C1 Si1 61.4(2) . . . . ?
C1 Si1 C2 K1 -111.9(5) . . . 3_666 ?
C4 Si1 C2 K1 125.4(6) . . . 3_666 ?
C3 Si1 C2 K1 12.2(6) . . . 3_666 ?
K1 Si1 C2 K1 -52.8(6) . . . 3_666 ?
C8 Si2 C5 Zn1 -67.1(2) . . . . ?
C6 Si2 C5 Zn1 53.0(2) . . . . ?
C7 Si2 C5 Zn1 173.28(18) . . . . ?
C8 Si2 C5 K1 114.98(17) . . . 3_667 ?
C6 Si2 C5 K1 -124.94(17) . . . 3_667 ?
C7 Si2 C5 K1 -4.7(2) . . . 3_667 ?
C1 Zn1 C5 Si2 70.8(2) . . . . ?
C9 Zn1 C5 Si2 -116.66(18) . . . . ?
C1 Zn1 C5 K1 -111.45(18) . . . 3_667 ?
C9 Zn1 C5 K1 61.1(2) . . . 3_667 ?
C10 Si3 C9 Zn1 -70.42(19) . . . . ?
C12 Si3 C9 Zn1 50.3(2) . . . . ?
C11 Si3 C9 Zn1 168.21(17) . . . . ?
K1 Si3 C9 Zn1 172.51(19) 2_646 . . . ?
C10 Si3 C9 K1 117.07(14) . . . 2_646 ?
C12 Si3 C9 K1 -122.21(16) . . . 2_646 ?
C11 Si3 C9 K1 -4.3(2) . . . 2_646 ?
C5 Zn1 C9 Si3 -90.33(18) . . . . ?
C1 Zn1 C9 Si3 81.98(19) . . . . ?
C5 Zn1 C9 K1 69.0(4) . . . 2_646 ?
C1 Zn1 C9 K1 -118.7(4) . . . 2_646 ?
C9 Si3 C11 K1 4.14(19) . . . 2_646 ?
C10 Si3 C11 K1 -118.51(15) . . . 2_646 ?
C12 Si3 C11 K1 124.85(16) . . . 2_646 ?
C9 Si3 C12 K1 6.1(4) . . . 3_667 ?
C10 Si3 C12 K1 126.0(3) . . . 3_667 ?
C11 Si3 C12 K1 -120.0(3) . . . 3_667 ?
K1 Si3 C12 K1 -56.5(4) 2_646 . . 3_667 ?
_database_code_depnum_ccdc_archive 'CCDC 996625'
#######################################################################
#
#                 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_helena3

_audit_creation_date             2014-04-02T10:09:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C21 H56 Li1 N3 Si3 Zn1'
_chemical_formula_sum            'C21 H56 Li N3 Si3 Zn'
_chemical_formula_weight         507.27
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.1037(4)
_cell_length_b                   10.6433(2)
_cell_length_c                   18.4366(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.390(2)
_cell_angle_gamma                90
_cell_volume                     3159.04(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9294
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      30.14
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.98715
_exptl_absorpt_correction_T_max  1.00000

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 16.0727
_diffrn_orient_matrix_UB_11      0.0405664000
_diffrn_orient_matrix_UB_12      0.0069316000
_diffrn_orient_matrix_UB_13      0.0153526000
_diffrn_orient_matrix_UB_21      0.0164458000
_diffrn_orient_matrix_UB_22      0.0029963000
_diffrn_orient_matrix_UB_23      -0.0352932000
_diffrn_orient_matrix_UB_31      -0.0049967000
_diffrn_orient_matrix_UB_32      0.0662099000
_diffrn_orient_matrix_UB_33      -0.0000068000
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_number            31044
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         29
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_reflns_number_total             8256
_reflns_number_gt                6171
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0338P)²+0.2950P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8256
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.0849
_refine_ls_wR_factor_gt          0.0767
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.063

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.251050(13) 0.017293(18) 0.088621(11) 0.01967(7) Uani 1 1 d . . .
Li1 Li 0.2511(2) -0.2492(3) 0.04207(17) 0.0236(7) Uani 1 1 d . . .
Si1 Si 0.39889(4) 0.17357(5) 0.16742(3) 0.02367(12) Uani 1 1 d . . .
Si2 Si 0.24179(3) 0.08110(5) -0.08228(3) 0.02292(12) Uani 1 1 d . . .
Si3 Si 0.10284(4) -0.01693(5) 0.19875(3) 0.02638(13) Uani 1 1 d . . .
N1 N 0.35613(10) -0.32195(13) 0.10101(8) 0.0214(3) Uani 1 1 d . . .
N2 N 0.29487(10) -0.37280(14) -0.04437(8) 0.0232(3) Uani 1 1 d . . .
N3 N 0.13798(10) -0.35908(14) 0.03507(9) 0.0267(4) Uani 1 1 d . . .
C1 C 0.29877(14) 0.18758(17) 0.11893(11) 0.0253(4) Uani 1 1 d . . .
C2 C 0.44323(15) 0.32315(18) 0.20636(12) 0.0390(6) Uani 1 1 d . . .
H2A H 0.4567 0.3806 0.1668 0.059 Uiso 1 1 calc R . .
H2B H 0.4938 0.3041 0.235 0.059 Uiso 1 1 calc R . .
H2C H 0.4023 0.3627 0.2376 0.059 Uiso 1 1 calc R . .
C3 C 0.38963(13) 0.06485(18) 0.24700(10) 0.0295(5) Uani 1 1 d . . .
H3A H 0.3461 0.0955 0.2787 0.044 Uiso 1 1 calc R . .
H3B H 0.4427 0.062 0.2741 0.044 Uiso 1 1 calc R . .
H3C H 0.3753 -0.0196 0.2297 0.044 Uiso 1 1 calc R . .
C4 C 0.47995(15) 0.1134(2) 0.10514(13) 0.0447(6) Uani 1 1 d . . .
H4A H 0.4592 0.038 0.0802 0.067 Uiso 1 1 calc R . .
H4B H 0.5305 0.0927 0.1334 0.067 Uiso 1 1 calc R . .
H4C H 0.4926 0.1782 0.0692 0.067 Uiso 1 1 calc R . .
C5 C 0.25370(14) -0.04900(17) -0.01632(10) 0.0238(4) Uani 1 1 d . . .
C6 C 0.21888(17) 0.0236(2) -0.17705(11) 0.0431(6) Uani 1 1 d . . .
H6A H 0.2641 -0.031 -0.1925 0.065 Uiso 1 1 calc R . .
H6B H 0.2139 0.0956 -0.21 0.065 Uiso 1 1 calc R . .
H6C H 0.1667 -0.0237 -0.178 0.065 Uiso 1 1 calc R . .
C7 C 0.15360(13) 0.18519(18) -0.05636(11) 0.0290(5) Uani 1 1 d . . .
H7A H 0.103 0.1348 -0.0522 0.043 Uiso 1 1 calc R . .
H7B H 0.1448 0.2498 -0.0937 0.043 Uiso 1 1 calc R . .
H7C H 0.1668 0.2255 -0.0097 0.043 Uiso 1 1 calc R . .
C8 C 0.33961(14) 0.1759(2) -0.08550(12) 0.0381(5) Uani 1 1 d . . .
H8A H 0.3536 0.208 -0.0369 0.057 Uiso 1 1 calc R . .
H8B H 0.3314 0.2466 -0.119 0.057 Uiso 1 1 calc R . .
H8C H 0.385 0.1228 -0.1023 0.057 Uiso 1 1 calc R . .
C9 C 0.19452(13) -0.09570(18) 0.16266(11) 0.0241(4) Uani 1 1 d . . .
C10 C 0.13567(15) 0.1027(2) 0.26775(11) 0.0416(6) Uani 1 1 d . . .
H10A H 0.1736 0.0638 0.3036 0.062 Uiso 1 1 calc R . .
H10B H 0.0866 0.1349 0.2922 0.062 Uiso 1 1 calc R . .
H10C H 0.164 0.1721 0.2437 0.062 Uiso 1 1 calc R . .
C11 C 0.04116(14) 0.0667(2) 0.12578(11) 0.0381(5) Uani 1 1 d . . .
H11A H 0.0738 0.1369 0.1072 0.057 Uiso 1 1 calc R . .
H11B H -0.0105 0.0988 0.1459 0.057 Uiso 1 1 calc R . .
H11C H 0.028 0.008 0.0862 0.057 Uiso 1 1 calc R . .
C12 C 0.02947(17) -0.1269(2) 0.24469(14) 0.0554(7) Uani 1 1 d . . .
H12A H 0.0079 -0.1884 0.2094 0.083 Uiso 1 1 calc R . .
H12B H -0.0168 -0.0789 0.2644 0.083 Uiso 1 1 calc R . .
H12C H 0.059 -0.1709 0.2843 0.083 Uiso 1 1 calc R . .
C13 C 0.34487(13) -0.35586(19) 0.17756(10) 0.0316(5) Uani 1 1 d . . .
H13A H 0.3034 -0.423 0.1806 0.047 Uiso 1 1 calc R . .
H13B H 0.3258 -0.2821 0.2043 0.047 Uiso 1 1 calc R . .
H13C H 0.3978 -0.385 0.1987 0.047 Uiso 1 1 calc R . .
C14 C 0.41854(13) -0.22098(18) 0.09816(11) 0.0301(5) Uani 1 1 d . . .
H14A H 0.3998 -0.1489 0.1265 0.045 Uiso 1 1 calc R . .
H14B H 0.4257 -0.1953 0.0476 0.045 Uiso 1 1 calc R . .
H14C H 0.4716 -0.2516 0.1184 0.045 Uiso 1 1 calc R . .
C15 C 0.38455(12) -0.43294(17) 0.06073(10) 0.0263(4) Uani 1 1 d . . .
H15A H 0.3507 -0.5066 0.0743 0.032 Uiso 1 1 calc R . .
H15B H 0.4431 -0.4509 0.0748 0.032 Uiso 1 1 calc R . .
C16 C 0.37804(12) -0.41427(18) -0.02078(10) 0.0279(4) Uani 1 1 d . . .
H16A H 0.4194 -0.3509 -0.0355 0.033 Uiso 1 1 calc R . .
H16B H 0.3913 -0.4943 -0.0453 0.033 Uiso 1 1 calc R . .
C17 C 0.29790(15) -0.32278(19) -0.11898(10) 0.0368(5) Uani 1 1 d . . .
H17A H 0.3353 -0.2502 -0.1198 0.055 Uiso 1 1 calc R . .
H17B H 0.2421 -0.2968 -0.1351 0.055 Uiso 1 1 calc R . .
H17C H 0.3183 -0.3881 -0.1515 0.055 Uiso 1 1 calc R . .
C18 C 0.23472(13) -0.47732(17) -0.04168(11) 0.0286(4) Uani 1 1 d . . .
H18A H 0.2491 -0.5327 -0.0001 0.034 Uiso 1 1 calc R . .
H18B H 0.2379 -0.5277 -0.0866 0.034 Uiso 1 1 calc R . .
C19 C 0.14726(13) -0.42865(19) -0.03392(11) 0.0315(5) Uani 1 1 d . . .
H19A H 0.1332 -0.3724 -0.0752 0.038 Uiso 1 1 calc R . .
H19B H 0.1079 -0.5001 -0.0355 0.038 Uiso 1 1 calc R . .
C20 C 0.06177(13) -0.2829(2) 0.03038(13) 0.0404(6) Uani 1 1 d . . .
H20A H 0.0139 -0.3378 0.0211 0.061 Uiso 1 1 calc R . .
H20B H 0.0661 -0.2222 -0.0093 0.061 Uiso 1 1 calc R . .
H20C H 0.0546 -0.2379 0.0762 0.061 Uiso 1 1 calc R . .
C21 C 0.13124(15) -0.4476(2) 0.09583(12) 0.0392(5) Uani 1 1 d . . .
H21A H 0.1271 -0.4006 0.1413 0.059 Uiso 1 1 calc R . .
H21B H 0.1806 -0.5015 0.0981 0.059 Uiso 1 1 calc R . .
H21C H 0.0815 -0.4996 0.0886 0.059 Uiso 1 1 calc R . .
H1A H 0.2607(14) 0.2233(19) 0.1487(11) 0.038(6) Uiso 1 1 d . . .
H1B H 0.3018(13) 0.236(2) 0.0780(12) 0.038(6) Uiso 1 1 d . . .
H5A H 0.3037(15) -0.0863(19) -0.0292(11) 0.036(6) Uiso 1 1 d . . .
H5B H 0.2115(15) -0.103(2) -0.0297(12) 0.042(6) Uiso 1 1 d . . .
H9A H 0.1787(12) -0.1722(18) 0.1447(10) 0.025(5) Uiso 1 1 d . . .
H9B H 0.2290(14) -0.1102(19) 0.2033(11) 0.037(6) Uiso 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C1 2.0413(19) . ?
Zn1 C9 2.0490(19) . ?
Zn1 C5 2.0608(19) . ?
Zn1 Li1 2.964(3) . ?
Li1 N1 2.133(3) . ?
Li1 N3 2.166(4) . ?
Li1 N2 2.196(3) . ?
Li1 C5 2.388(4) . ?
Li1 H5B 2.13(2) . ?
Si1 C1 1.830(2) . ?
Si1 C4 1.872(2) . ?
Si1 C3 1.8773(19) . ?
Si1 C2 1.8801(19) . ?
Si2 C5 1.8498(19) . ?
Si2 C7 1.872(2) . ?
Si2 C8 1.873(2) . ?
Si2 C6 1.879(2) . ?
Si3 C9 1.836(2) . ?
Si3 C10 1.867(2) . ?
Si3 C11 1.877(2) . ?
Si3 C12 1.880(2) . ?
N1 C13 1.472(2) . ?
N1 C14 1.473(2) . ?
N1 C15 1.474(2) . ?
N2 C16 1.466(2) . ?
N2 C18 1.477(2) . ?
N2 C17 1.477(2) . ?
N3 C21 1.470(3) . ?
N3 C20 1.472(3) . ?
N3 C19 1.482(2) . ?
C1 H1A 0.92(2) . ?
C1 H1B 0.91(2) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 H5A 0.93(2) . ?
C5 H5B 0.92(2) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.912(19) . ?
C9 H9B 0.93(2) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C16 1.517(3) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 C19 1.511(3) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?

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
C1 Zn1 C9 120.61(8) . . ?
C1 Zn1 C5 123.01(8) . . ?
C9 Zn1 C5 116.37(8) . . ?
C1 Zn1 Li1 157.87(9) . . ?
C9 Zn1 Li1 68.56(8) . . ?
C5 Zn1 Li1 53.15(8) . . ?
N1 Li1 N3 119.32(15) . . ?
N1 Li1 N2 83.57(13) . . ?
N3 Li1 N2 85.28(12) . . ?
N1 Li1 C5 122.07(16) . . ?
N3 Li1 C5 118.60(15) . . ?
N2 Li1 C5 101.41(13) . . ?
N1 Li1 Zn1 101.86(12) . . ?
N3 Li1 Zn1 121.86(14) . . ?
N2 Li1 Zn1 141.80(14) . . ?
C5 Li1 Zn1 43.67(7) . . ?
N1 Li1 H5B 143.5(7) . . ?
N3 Li1 H5B 96.8(7) . . ?
N2 Li1 H5B 94.7(6) . . ?
C5 Li1 H5B 22.6(6) . . ?
Zn1 Li1 H5B 58.6(6) . . ?
C1 Si1 C4 110.32(11) . . ?
C1 Si1 C3 110.25(10) . . ?
C4 Si1 C3 109.78(10) . . ?
C1 Si1 C2 116.06(9) . . ?
C4 Si1 C2 105.05(11) . . ?
C3 Si1 C2 105.08(9) . . ?
C5 Si2 C7 110.02(9) . . ?
C5 Si2 C8 110.50(10) . . ?
C7 Si2 C8 109.46(10) . . ?
C5 Si2 C6 112.49(9) . . ?
C7 Si2 C6 107.26(10) . . ?
C8 Si2 C6 106.99(11) . . ?
C9 Si3 C10 109.96(10) . . ?
C9 Si3 C11 111.89(10) . . ?
C10 Si3 C11 107.53(10) . . ?
C9 Si3 C12 113.48(11) . . ?
C10 Si3 C12 106.76(11) . . ?
C11 Si3 C12 106.91(12) . . ?
C13 N1 C14 108.25(15) . . ?
C13 N1 C15 109.48(14) . . ?
C14 N1 C15 110.25(15) . . ?
C13 N1 Li1 117.56(15) . . ?
C14 N1 Li1 104.49(14) . . ?
C15 N1 Li1 106.63(14) . . ?
C16 N2 C18 111.01(15) . . ?
C16 N2 C17 109.52(16) . . ?
C18 N2 C17 109.84(15) . . ?
C16 N2 Li1 105.78(13) . . ?
C18 N2 Li1 101.80(14) . . ?
C17 N2 Li1 118.59(14) . . ?
C21 N3 C20 108.73(17) . . ?
C21 N3 C19 110.16(15) . . ?
C20 N3 C19 109.03(15) . . ?
C21 N3 Li1 112.22(15) . . ?
C20 N3 Li1 113.89(15) . . ?
C19 N3 Li1 102.63(14) . . ?
Si1 C1 Zn1 112.50(10) . . ?
Si1 C1 H1A 109.6(14) . . ?
Zn1 C1 H1A 106.3(14) . . ?
Si1 C1 H1B 112.6(14) . . ?
Zn1 C1 H1B 107.3(13) . . ?
H1A C1 H1B 108.3(18) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 Zn1 110.90(9) . . ?
Si2 C5 Li1 164.07(13) . . ?
Zn1 C5 Li1 83.19(10) . . ?
Si2 C5 H5A 103.2(13) . . ?
Zn1 C5 H5A 114.9(13) . . ?
Li1 C5 H5A 76.1(13) . . ?
Si2 C5 H5B 103.3(13) . . ?
Zn1 C5 H5B 115.8(14) . . ?
Li1 C5 H5B 62.6(13) . . ?
H5A C5 H5B 107.4(18) . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 Zn1 110.33(10) . . ?
Si3 C9 H9A 108.6(12) . . ?
Zn1 C9 H9A 114.0(12) . . ?
Si3 C9 H9B 104.6(13) . . ?
Zn1 C9 H9B 111.5(13) . . ?
H9A C9 H9B 107.4(17) . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 112.29(15) . . ?
N1 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
N1 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
N2 C16 C15 111.97(15) . . ?
N2 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
N2 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 111.02(15) . . ?
N2 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
N2 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108 . . ?
N3 C19 C18 111.48(16) . . ?
N3 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
N3 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108 . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
C1 Zn1 Li1 N1 36.5(3) . . . . ?
C9 Zn1 Li1 N1 -82.58(13) . . . . ?
C5 Zn1 Li1 N1 124.46(16) . . . . ?
C1 Zn1 Li1 N3 172.54(17) . . . . ?
C9 Zn1 Li1 N3 53.45(14) . . . . ?
C5 Zn1 Li1 N3 -99.51(17) . . . . ?
C1 Zn1 Li1 N2 -58.2(3) . . . . ?
C9 Zn1 Li1 N2 -177.3(3) . . . . ?
C5 Zn1 Li1 N2 29.8(2) . . . . ?
C1 Zn1 Li1 C5 -87.9(2) . . . . ?
C9 Zn1 Li1 C5 152.96(12) . . . . ?
N3 Li1 N1 C13 -56.7(2) . . . . ?
N2 Li1 N1 C13 -137.54(14) . . . . ?
C5 Li1 N1 C13 123.00(18) . . . . ?
Zn1 Li1 N1 C13 80.78(16) . . . . ?
N3 Li1 N1 C14 -176.64(16) . . . . ?
N2 Li1 N1 C14 102.48(13) . . . . ?
C5 Li1 N1 C14 3.0(2) . . . . ?
Zn1 Li1 N1 C14 -39.19(15) . . . . ?
N3 Li1 N1 C15 66.6(2) . . . . ?
N2 Li1 N1 C15 -14.29(15) . . . . ?
C5 Li1 N1 C15 -113.75(18) . . . . ?
Zn1 Li1 N1 C15 -155.96(12) . . . . ?
N1 Li1 N2 C16 -11.49(15) . . . . ?
N3 Li1 N2 C16 -131.75(13) . . . . ?
C5 Li1 N2 C16 110.00(15) . . . . ?
Zn1 Li1 N2 C16 89.5(2) . . . . ?
N1 Li1 N2 C18 104.59(14) . . . . ?
N3 Li1 N2 C18 -15.66(14) . . . . ?
C5 Li1 N2 C18 -133.91(14) . . . . ?
Zn1 Li1 N2 C18 -154.4(2) . . . . ?
N1 Li1 N2 C17 -134.82(16) . . . . ?
N3 Li1 N2 C17 104.92(17) . . . . ?
C5 Li1 N2 C17 -13.3(2) . . . . ?
Zn1 Li1 N2 C17 -33.8(3) . . . . ?
N1 Li1 N3 C21 24.6(2) . . . . ?
N2 Li1 N3 C21 104.53(15) . . . . ?
C5 Li1 N3 C21 -155.04(16) . . . . ?
Zn1 Li1 N3 C21 -104.18(17) . . . . ?
N1 Li1 N3 C20 148.70(18) . . . . ?
N2 Li1 N3 C20 -131.40(15) . . . . ?
C5 Li1 N3 C20 -31.0(2) . . . . ?
Zn1 Li1 N3 C20 19.9(2) . . . . ?
N1 Li1 N3 C19 -93.61(18) . . . . ?
N2 Li1 N3 C19 -13.71(14) . . . . ?
C5 Li1 N3 C19 86.72(18) . . . . ?
Zn1 Li1 N3 C19 137.58(15) . . . . ?
C4 Si1 C1 Zn1 66.83(13) . . . . ?
C3 Si1 C1 Zn1 -54.58(14) . . . . ?
C2 Si1 C1 Zn1 -173.87(11) . . . . ?
C9 Zn1 C1 Si1 77.83(14) . . . . ?
C5 Zn1 C1 Si1 -103.74(12) . . . . ?
Li1 Zn1 C1 Si1 -31.3(3) . . . . ?
C7 Si2 C5 Zn1 -47.11(13) . . . . ?
C8 Si2 C5 Zn1 73.87(13) . . . . ?
C6 Si2 C5 Zn1 -166.63(11) . . . . ?
C7 Si2 C5 Li1 103.9(5) . . . . ?
C8 Si2 C5 Li1 -135.1(5) . . . . ?
C6 Si2 C5 Li1 -15.6(6) . . . . ?
C1 Zn1 C5 Si2 -34.37(15) . . . . ?
C9 Zn1 C5 Si2 144.12(10) . . . . ?
Li1 Zn1 C5 Si2 172.31(16) . . . . ?
C1 Zn1 C5 Li1 153.33(11) . . . . ?
C9 Zn1 C5 Li1 -28.18(13) . . . . ?
N1 Li1 C5 Si2 134.9(5) . . . . ?
N3 Li1 C5 Si2 -45.5(6) . . . . ?
N2 Li1 C5 Si2 45.4(6) . . . . ?
Zn1 Li1 C5 Si2 -152.9(6) . . . . ?
N1 Li1 C5 Zn1 -72.23(17) . . . . ?
N3 Li1 C5 Zn1 107.43(15) . . . . ?
N2 Li1 C5 Zn1 -161.75(13) . . . . ?
C10 Si3 C9 Zn1 -77.69(12) . . . . ?
C11 Si3 C9 Zn1 41.73(13) . . . . ?
C12 Si3 C9 Zn1 162.82(11) . . . . ?
C1 Zn1 C9 Si3 61.85(14) . . . . ?
C5 Zn1 C9 Si3 -116.68(10) . . . . ?
Li1 Zn1 C9 Si3 -140.64(13) . . . . ?
C13 N1 C15 C16 166.48(16) . . . . ?
C14 N1 C15 C16 -74.5(2) . . . . ?
Li1 N1 C15 C16 38.3(2) . . . . ?
C18 N2 C16 C15 -74.15(19) . . . . ?
C17 N2 C16 C15 164.39(15) . . . . ?
Li1 N2 C16 C15 35.50(19) . . . . ?
N1 C15 C16 N2 -52.2(2) . . . . ?
C16 N2 C18 C19 155.60(16) . . . . ?
C17 N2 C18 C19 -83.1(2) . . . . ?
Li1 N2 C18 C19 43.40(19) . . . . ?
C21 N3 C19 C18 -77.6(2) . . . . ?
C20 N3 C19 C18 163.16(17) . . . . ?
Li1 N3 C19 C18 42.07(19) . . . . ?
N2 C18 C19 N3 -62.7(2) . . . . ?
_database_code_depnum_ccdc_archive 'CCDC 996626'
#######################################################################
#
#                 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_helena2_smart

_audit_creation_date             2014-04-03T15:59:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 H32 N4 Na1, C12 H33 Si3 Zn1'
_chemical_formula_sum            'C24 H65 N4 Na Si3 Zn'
_chemical_formula_weight         582.45
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.9890(6)
_cell_length_b                   11.2669(3)
_cell_length_c                   19.2447(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.577(3)
_cell_angle_gamma                90
_cell_volume                     3683.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4523
_cell_measurement_theta_min      3.4495
_cell_measurement_theta_max      72.9963
_cell_measurement_wavelength     1.5418

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.05
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.74276
_exptl_absorpt_correction_T_max  1.00000

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 16.0268
_diffrn_orient_matrix_UB_11      0.0640321000
_diffrn_orient_matrix_UB_12      0.0048463000
_diffrn_orient_matrix_UB_13      -0.0560537000
_diffrn_orient_matrix_UB_21      0.0584073000
_diffrn_orient_matrix_UB_22      -0.0609388000
_diffrn_orient_matrix_UB_23      0.0502855000
_diffrn_orient_matrix_UB_31      -0.0266369000
_diffrn_orient_matrix_UB_32      -0.1222304000
_diffrn_orient_matrix_UB_33      -0.0273255000
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_number            19805
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.55
_diffrn_reflns_theta_max         73.14
_diffrn_reflns_theta_full        70
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.993
_reflns_number_total             7314
_reflns_number_gt                5267
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#


_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0376P)²+1.0440P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7314
_refine_ls_number_parameters     368
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1066
_refine_ls_wR_factor_gt          0.0926
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.056


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.26441(2) 0.52544(3) 0.401291(18) 0.03223(10) Uani 1 1 d . A .
Na1 Na 0.24009(6) 0.22804(9) 0.44164(5) 0.0332(2) Uani 1 1 d . . .
Si3 Si 0.12478(5) 0.49595(7) 0.28421(4) 0.03826(18) Uani 1 1 d . . .
Si2 Si 0.40400(5) 0.67010(7) 0.32347(4) 0.03746(18) Uani 1 1 d . A .
Si1 Si 0.27442(5) 0.58999(7) 0.56536(4) 0.03991(19) Uani 1 1 d . . .
N1 N 0.32780(15) 0.1258(2) 0.53287(12) 0.0424(6) Uani 1 1 d . A .
N2 N 0.36776(13) 0.1826(2) 0.38178(12) 0.0379(5) Uani 1 1 d . A .
C1 C 0.27997(18) 0.4686(2) 0.50185(14) 0.0340(6) Uani 1 1 d . A .
C2 C 0.2620(3) 0.5370(3) 0.65736(16) 0.0724(12) Uani 1 1 d . A .
H2A H 0.2119 0.4944 0.6613 0.109 Uiso 1 1 calc R . .
H2B H 0.262 0.6054 0.6889 0.109 Uiso 1 1 calc R . .
H2C H 0.3054 0.4838 0.6698 0.109 Uiso 1 1 calc R . .
C3 C 0.3673(2) 0.6790(3) 0.56399(19) 0.0574(9) Uani 1 1 d . A .
H3A H 0.4124 0.6266 0.5721 0.086 Uiso 1 1 calc R . .
H3B H 0.3656 0.7396 0.6005 0.086 Uiso 1 1 calc R . .
H3C H 0.3724 0.7176 0.5186 0.086 Uiso 1 1 calc R . .
C4 C 0.18853(19) 0.6897(3) 0.54605(16) 0.0518(8) Uani 1 1 d . A .
H4A H 0.1925 0.7202 0.4985 0.078 Uiso 1 1 calc R . .
H4B H 0.1887 0.7563 0.5788 0.078 Uiso 1 1 calc R . .
H4C H 0.1395 0.6449 0.5507 0.078 Uiso 1 1 calc R . .
C5 C 0.30883(18) 0.6824(3) 0.36704(16) 0.0374(6) Uani 1 1 d . . .
C6 C 0.39412(18) 0.5764(3) 0.24309(16) 0.0468(7) Uani 1 1 d . . .
H6A H 0.3699 0.5002 0.255 0.07 Uiso 1 1 calc R A .
H6B H 0.4463 0.5625 0.2235 0.07 Uiso 1 1 calc R . .
H6C H 0.3609 0.6176 0.2088 0.07 Uiso 1 1 calc R . .
C7 C 0.48029(18) 0.6021(3) 0.38272(18) 0.0518(8) Uani 1 1 d . . .
H7A H 0.4901 0.6551 0.4222 0.078 Uiso 1 1 calc R A .
H7B H 0.5293 0.5904 0.3571 0.078 Uiso 1 1 calc R . .
H7C H 0.4612 0.5254 0.3997 0.078 Uiso 1 1 calc R . .
C8 C 0.4470(2) 0.8161(3) 0.29500(17) 0.0515(8) Uani 1 1 d . . .
H8A H 0.4121 0.8529 0.2604 0.077 Uiso 1 1 calc R A .
H8B H 0.4988 0.8026 0.2746 0.077 Uiso 1 1 calc R . .
H8C H 0.4525 0.8689 0.3353 0.077 Uiso 1 1 calc R . .
C9 C 0.19975(17) 0.4182(3) 0.33589(15) 0.0354(6) Uani 1 1 d . A .
C10 C 0.0701(2) 0.6069(3) 0.33780(19) 0.0636(10) Uani 1 1 d . A .
H10A H 0.0402 0.5654 0.3737 0.095 Uiso 1 1 calc R . .
H10B H 0.0338 0.6517 0.3079 0.095 Uiso 1 1 calc R . .
H10C H 0.1076 0.6615 0.3599 0.095 Uiso 1 1 calc R . .
C11 C 0.1684(2) 0.5774(4) 0.20947(17) 0.0656(10) Uani 1 1 d . A .
H11A H 0.2034 0.6401 0.227 0.098 Uiso 1 1 calc R . .
H11B H 0.1263 0.613 0.1813 0.098 Uiso 1 1 calc R . .
H11C H 0.1986 0.522 0.1809 0.098 Uiso 1 1 calc R . .
C12 C 0.0488(2) 0.3911(3) 0.24680(19) 0.0633(10) Uani 1 1 d . A .
H12A H 0.0751 0.3287 0.2203 0.095 Uiso 1 1 calc R . .
H12B H 0.0128 0.4351 0.2161 0.095 Uiso 1 1 calc R . .
H12C H 0.0189 0.3551 0.2846 0.095 Uiso 1 1 calc R . .
C13 C 0.3043(3) 0.0013(3) 0.54144(19) 0.0659(10) Uani 1 1 d . . .
H13A H 0.3043 -0.0384 0.4961 0.099 Uiso 1 1 calc R A .
H13B H 0.2513 -0.0022 0.5611 0.099 Uiso 1 1 calc R . .
H13C H 0.3415 -0.0387 0.5728 0.099 Uiso 1 1 calc R . .
C14 C 0.3284(2) 0.1830(3) 0.60167(15) 0.0512(8) Uani 1 1 d . . .
H14A H 0.3674 0.144 0.6317 0.077 Uiso 1 1 calc R A .
H14B H 0.2762 0.176 0.6224 0.077 Uiso 1 1 calc R . .
H14C H 0.342 0.2671 0.5966 0.077 Uiso 1 1 calc R . .
C15 C 0.40734(18) 0.1342(3) 0.50318(16) 0.0492(8) Uani 1 1 d . . .
H15A H 0.4432 0.0816 0.5299 0.059 Uiso 1 1 calc R A .
H15B H 0.4266 0.2166 0.5087 0.059 Uiso 1 1 calc R . .
C16 C 0.41089(19) 0.1005(3) 0.42716(16) 0.0493(8) Uani 1 1 d . A .
H16A H 0.4667 0.0981 0.4128 0.059 Uiso 1 1 calc R . .
H16B H 0.3888 0.0197 0.4212 0.059 Uiso 1 1 calc R . .
C17 C 0.36064(18) 0.1316(3) 0.31214(16) 0.0494(8) Uani 1 1 d . . .
H17A H 0.4132 0.1206 0.2927 0.074 Uiso 1 1 calc R A .
H17B H 0.3301 0.1854 0.2823 0.074 Uiso 1 1 calc R . .
H17C H 0.3339 0.0548 0.3148 0.074 Uiso 1 1 calc R . .
C18 C 0.41018(17) 0.2954(3) 0.37624(16) 0.0459(7) Uani 1 1 d . . .
H18A H 0.4155 0.3314 0.4224 0.069 Uiso 1 1 calc R A .
H18B H 0.3808 0.3493 0.3455 0.069 Uiso 1 1 calc R . .
H18C H 0.4626 0.2811 0.3571 0.069 Uiso 1 1 calc R . .
N3 N 0.1032(8) 0.2432(9) 0.5050(4) 0.0382(16) Uani 0.558(4) 1 d PDU A 1
N4 N 0.1436(8) 0.0769(12) 0.3818(10) 0.0433(13) Uani 0.558(4) 1 d PDU A 1
C19 C 0.0642(14) 0.3539(12) 0.4806(8) 0.046(2) Uani 0.558(4) 1 d PDU A 1
H19A H 0.0607 0.3535 0.4297 0.068 Uiso 0.558(4) 1 calc PR A 1
H19B H 0.0951 0.4227 0.496 0.068 Uiso 0.558(4) 1 calc PR A 1
H19C H 0.0112 0.3587 0.5 0.068 Uiso 0.558(4) 1 calc PR A 1
C20 C 0.1111(7) 0.2394(9) 0.5810(4) 0.0563(18) Uani 0.558(4) 1 d PDU A 1
H20A H 0.0587 0.2388 0.6018 0.084 Uiso 0.558(4) 1 calc PR A 1
H20B H 0.1402 0.3094 0.5971 0.084 Uiso 0.558(4) 1 calc PR A 1
H20C H 0.1397 0.1675 0.5947 0.084 Uiso 0.558(4) 1 calc PR A 1
C21 C 0.0580(4) 0.1405(6) 0.4799(3) 0.0526(12) Uani 0.558(4) 1 d PDU A 1
H21C H 0.0018 0.153 0.4909 0.063 Uiso 0.558(4) 1 calc PR A 1
H21D H 0.076 0.0691 0.5055 0.063 Uiso 0.558(4) 1 calc PR A 1
C22 C 0.0650(4) 0.1176(6) 0.4032(3) 0.0512(13) Uani 0.558(4) 1 d PDU A 1
H22C H 0.0257 0.057 0.3895 0.061 Uiso 0.558(4) 1 calc PR A 1
H22D H 0.0521 0.1916 0.3778 0.061 Uiso 0.558(4) 1 calc PR A 1
C23 C 0.1490(11) 0.0837(15) 0.3053(8) 0.050(2) Uani 0.558(4) 1 d PDU A 1
H23A H 0.1993 0.0498 0.2905 0.075 Uiso 0.558(4) 1 calc PR A 1
H23B H 0.1458 0.1668 0.2905 0.075 Uiso 0.558(4) 1 calc PR A 1
H23C H 0.1055 0.0388 0.2841 0.075 Uiso 0.558(4) 1 calc PR A 1
C24 C 0.1575(7) -0.0460(9) 0.4033(6) 0.064(2) Uani 0.558(4) 1 d PDU A 1
H24A H 0.1512 -0.0526 0.4537 0.096 Uiso 0.558(4) 1 calc PR A 1
H24B H 0.211 -0.0695 0.3908 0.096 Uiso 0.558(4) 1 calc PR A 1
H24C H 0.1195 -0.0982 0.3798 0.096 Uiso 0.558(4) 1 calc PR A 1
N3B N 0.1014(11) 0.2531(12) 0.4860(6) 0.0382(16) Uani 0.442(4) 1 d PD A 2
N4B N 0.1510(11) 0.0622(15) 0.3865(13) 0.0433(13) Uani 0.442(4) 1 d PD A 2
C19B C 0.0703(18) 0.3749(16) 0.4950(12) 0.046(2) Uani 0.442(4) 1 d PD A 2
H19D H 0.0191 0.3712 0.5179 0.068 Uiso 0.442(4) 1 calc PR A 2
H19E H 0.0642 0.4127 0.4495 0.068 Uiso 0.442(4) 1 calc PR A 2
H19F H 0.1071 0.4212 0.5237 0.068 Uiso 0.442(4) 1 calc PR A 2
C20B C 0.1025(9) 0.2075(12) 0.5575(5) 0.0563(18) Uani 0.442(4) 1 d PD A 2
H20D H 0.0485 0.2029 0.5748 0.084 Uiso 0.442(4) 1 calc PR A 2
H20E H 0.1335 0.261 0.5872 0.084 Uiso 0.442(4) 1 calc PR A 2
H20F H 0.1263 0.1283 0.5583 0.084 Uiso 0.442(4) 1 calc PR A 2
C21B C 0.0461(4) 0.1829(6) 0.4433(5) 0.0526(12) Uani 0.442(4) 1 d PD A 2
H21A H 0.0348 0.2265 0.3996 0.063 Uiso 0.442(4) 1 calc PR A 2
H21B H -0.004 0.1745 0.4686 0.063 Uiso 0.442(4) 1 calc PR A 2
C22B C 0.0767(5) 0.0607(7) 0.4254(5) 0.0512(13) Uani 0.442(4) 1 d PD A 2
H22A H 0.085 0.0155 0.469 0.061 Uiso 0.442(4) 1 calc PR A 2
H22B H 0.0363 0.0185 0.3975 0.061 Uiso 0.442(4) 1 calc PR A 2
C23B C 0.1361(15) 0.108(2) 0.3155(11) 0.050(2) Uani 0.442(4) 1 d PD A 2
H23E H 0.1858 0.1122 0.2902 0.075 Uiso 0.442(4) 1 calc PR A 2
H23F H 0.1132 0.188 0.3184 0.075 Uiso 0.442(4) 1 calc PR A 2
H23G H 0.0995 0.0555 0.2909 0.075 Uiso 0.442(4) 1 calc PR A 2
C24B C 0.1817(9) -0.0593(13) 0.3806(8) 0.064(2) Uani 0.442(4) 1 d PD A 2
H24D H 0.1869 -0.0943 0.427 0.096 Uiso 0.442(4) 1 calc PR A 2
H24E H 0.2334 -0.0574 0.3584 0.096 Uiso 0.442(4) 1 calc PR A 2
H24F H 0.1454 -0.1072 0.3524 0.096 Uiso 0.442(4) 1 calc PR A 2
H1A H 0.328(2) 0.435(3) 0.5079(17) 0.057(10) Uiso 1 1 d . . .
H1B H 0.2458(19) 0.416(3) 0.5146(16) 0.052(10) Uiso 1 1 d . . .
H5A H 0.3149(19) 0.727(3) 0.4029(17) 0.055(10) Uiso 1 1 d . . .
H5B H 0.2755(19) 0.719(3) 0.3381(17) 0.052(10) Uiso 1 1 d . . .
H9A H 0.2330(18) 0.387(3) 0.3063(16) 0.047(9) Uiso 1 1 d . . .
H9B H 0.1712(18) 0.357(3) 0.3620(16) 0.055(10) Uiso 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C5 2.035(3) . ?
Zn1 C1 2.053(3) . ?
Zn1 C9 2.055(3) . ?
Zn1 Na1 3.4652(11) . ?
Na1 N2 2.519(2) . ?
Na1 N3B 2.53(2) . ?
Na1 N1 2.565(3) . ?
Na1 N4B 2.62(3) . ?
Na1 N4 2.62(2) . ?
Na1 N3 2.642(14) . ?
Na1 C1 3.022(3) . ?
Na1 C9 3.029(3) . ?
Na1 H1B 2.54(3) . ?
Na1 H9B 2.41(3) . ?
Si3 C9 1.831(3) . ?
Si3 C11 1.866(3) . ?
Si3 C10 1.873(3) . ?
Si3 C12 1.887(3) . ?
Si2 C5 1.834(3) . ?
Si2 C6 1.879(3) . ?
Si2 C7 1.881(3) . ?
Si2 C8 1.884(3) . ?
Si1 C1 1.837(3) . ?
Si1 C3 1.870(3) . ?
Si1 C4 1.876(3) . ?
Si1 C2 1.882(3) . ?
N1 C13 1.469(4) . ?
N1 C14 1.472(4) . ?
N1 C15 1.475(4) . ?
N2 C17 1.462(4) . ?
N2 C16 1.464(3) . ?
N2 C18 1.466(4) . ?
C1 H1A 0.91(3) . ?
C1 H1B 0.87(3) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 H5A 0.86(3) . ?
C5 H5B 0.89(3) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.88(3) . ?
C9 H9B 0.98(3) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C16 1.513(4) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
N3 C21 1.467(7) . ?
N3 C20 1.468(7) . ?
N3 C19 1.487(8) . ?
N4 C24 1.465(8) . ?
N4 C22 1.474(8) . ?
N4 C23 1.478(8) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 C22 1.504(7) . ?
C21 H21C 0.99 . ?
C21 H21D 0.99 . ?
C22 H22C 0.99 . ?
C22 H22D 0.99 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
N3B C20B 1.470(8) . ?
N3B C21B 1.472(9) . ?
N3B C19B 1.480(9) . ?
N4B C24B 1.470(9) . ?
N4B C22B 1.474(9) . ?
N4B C23B 1.481(9) . ?
C19B H19D 0.98 . ?
C19B H19E 0.98 . ?
C19B H19F 0.98 . ?
C20B H20D 0.98 . ?
C20B H20E 0.98 . ?
C20B H20F 0.98 . ?
C21B C22B 1.512(8) . ?
C21B H21A 0.99 . ?
C21B H21B 0.99 . ?
C22B H22A 0.99 . ?
C22B H22B 0.99 . ?
C23B H23E 0.98 . ?
C23B H23F 0.98 . ?
C23B H23G 0.98 . ?
C24B H24D 0.98 . ?
C24B H24E 0.98 . ?
C24B H24F 0.98 . ?

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
C5 Zn1 C1 122.12(13) . . ?
C5 Zn1 C9 120.67(13) . . ?
C1 Zn1 C9 117.20(12) . . ?
C5 Zn1 Na1 163.40(9) . . ?
C1 Zn1 Na1 60.11(8) . . ?
C9 Zn1 Na1 60.31(8) . . ?
N2 Na1 N3B 170.5(2) . . ?
N2 Na1 N1 74.02(8) . . ?
N3B Na1 N1 110.8(3) . . ?
N2 Na1 N4B 99.6(2) . . ?
N3B Na1 N4B 71.4(3) . . ?
N1 Na1 N4B 106.6(4) . . ?
N2 Na1 N4 101.8(2) . . ?
N3B Na1 N4 68.9(3) . . ?
N1 Na1 N4 111.5(3) . . ?
N4B Na1 N4 5.0(6) . . ?
N2 Na1 N3 172.0(2) . . ?
N3B Na1 N3 8.1(4) . . ?
N1 Na1 N3 102.8(2) . . ?
N4B Na1 N3 74.1(3) . . ?
N4 Na1 N3 72.2(3) . . ?
N2 Na1 C1 99.61(9) . . ?
N3B Na1 C1 88.6(3) . . ?
N1 Na1 C1 90.79(8) . . ?
N4B Na1 C1 157.0(3) . . ?
N4 Na1 C1 152.6(2) . . ?
N3 Na1 C1 87.7(2) . . ?
N2 Na1 C9 91.52(8) . . ?
N3B Na1 C9 86.7(3) . . ?
N1 Na1 C9 154.64(9) . . ?
N4B Na1 C9 96.1(4) . . ?
N4 Na1 C9 91.6(3) . . ?
N3 Na1 C9 94.0(2) . . ?
C1 Na1 C9 70.82(8) . . ?
N2 Na1 Zn1 89.36(6) . . ?
N3B Na1 Zn1 94.7(3) . . ?
N1 Na1 Zn1 121.19(7) . . ?
N4B Na1 Zn1 131.9(4) . . ?
N4 Na1 Zn1 127.2(3) . . ?
N3 Na1 Zn1 98.5(2) . . ?
C1 Na1 Zn1 36.09(5) . . ?
C9 Na1 Zn1 36.10(6) . . ?
N2 Na1 H1B 113.2(7) . . ?
N3B Na1 H1B 75.6(8) . . ?
N1 Na1 H1B 88.7(7) . . ?
N4B Na1 H1B 146.7(8) . . ?
N4 Na1 H1B 143.5(8) . . ?
N3 Na1 H1B 73.8(8) . . ?
C1 Na1 H1B 15.0(7) . . ?
C9 Na1 H1B 77.8(7) . . ?
Zn1 Na1 H1B 46.7(7) . . ?
N2 Na1 H9B 104.3(8) . . ?
N3B Na1 H9B 72.5(8) . . ?
N1 Na1 H9B 169.3(8) . . ?
N4B Na1 H9B 84.1(8) . . ?
N4 Na1 H9B 79.3(8) . . ?
N3 Na1 H9B 80.2(8) . . ?
C1 Na1 H9B 79.0(7) . . ?
C9 Na1 H9B 16.2(8) . . ?
Zn1 Na1 H9B 48.1(8) . . ?
H1B Na1 H9B 82.2(10) . . ?
C9 Si3 C11 111.97(16) . . ?
C9 Si3 C10 111.48(15) . . ?
C11 Si3 C10 107.42(17) . . ?
C9 Si3 C12 112.17(15) . . ?
C11 Si3 C12 106.84(17) . . ?
C10 Si3 C12 106.64(18) . . ?
C5 Si2 C6 110.31(14) . . ?
C5 Si2 C7 111.04(15) . . ?
C6 Si2 C7 108.99(15) . . ?
C5 Si2 C8 114.40(14) . . ?
C6 Si2 C8 106.44(14) . . ?
C7 Si2 C8 105.38(15) . . ?
C1 Si1 C3 109.95(15) . . ?
C1 Si1 C4 111.05(14) . . ?
C3 Si1 C4 109.29(16) . . ?
C1 Si1 C2 113.38(15) . . ?
C3 Si1 C2 106.63(18) . . ?
C4 Si1 C2 106.36(18) . . ?
C13 N1 C14 108.4(3) . . ?
C13 N1 C15 110.8(3) . . ?
C14 N1 C15 108.8(2) . . ?
C13 N1 Na1 110.4(2) . . ?
C14 N1 Na1 114.70(18) . . ?
C15 N1 Na1 103.55(17) . . ?
C17 N2 C16 109.6(2) . . ?
C17 N2 C18 108.1(2) . . ?
C16 N2 C18 110.4(2) . . ?
C17 N2 Na1 115.82(17) . . ?
C16 N2 Na1 106.49(18) . . ?
C18 N2 Na1 106.45(17) . . ?
Si1 C1 Zn1 112.82(14) . . ?
Si1 C1 Na1 155.50(15) . . ?
Zn1 C1 Na1 83.81(9) . . ?
Si1 C1 H1A 106(2) . . ?
Zn1 C1 H1A 111(2) . . ?
Na1 C1 H1A 83(2) . . ?
Si1 C1 H1B 106(2) . . ?
Zn1 C1 H1B 114(2) . . ?
Na1 C1 H1B 49(2) . . ?
H1A C1 H1B 107(3) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 Zn1 114.44(15) . . ?
Si2 C5 H5A 108(2) . . ?
Zn1 C5 H5A 107(2) . . ?
Si2 C5 H5B 108(2) . . ?
Zn1 C5 H5B 111(2) . . ?
H5A C5 H5B 108(3) . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 Zn1 114.61(15) . . ?
Si3 C9 Na1 148.72(15) . . ?
Zn1 C9 Na1 83.59(9) . . ?
Si3 C9 H9A 107(2) . . ?
Zn1 C9 H9A 107(2) . . ?
Na1 C9 H9A 90(2) . . ?
Si3 C9 H9B 105.6(18) . . ?
Zn1 C9 H9B 111.3(18) . . ?
Na1 C9 H9B 43.1(18) . . ?
H9A C9 H9B 112(3) . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 113.8(3) . . ?
N1 C15 H15A 108.8 . . ?
C16 C15 H15A 108.8 . . ?
N1 C15 H15B 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
N2 C16 C15 113.2(2) . . ?
N2 C16 H16A 108.9 . . ?
C15 C16 H16A 108.9 . . ?
N2 C16 H16B 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.8 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 N3 C20 110.3(6) . . ?
C21 N3 C19 109.2(10) . . ?
C20 N3 C19 112.0(11) . . ?
C21 N3 Na1 104.9(7) . . ?
C20 N3 Na1 112.7(8) . . ?
C19 N3 Na1 107.4(11) . . ?
C24 N4 C22 111.0(8) . . ?
C24 N4 C23 108.6(14) . . ?
C22 N4 C23 109.2(10) . . ?
C24 N4 Na1 113.0(11) . . ?
C22 N4 Na1 103.8(9) . . ?
C23 N4 Na1 111.1(11) . . ?
N3 C21 C22 114.3(6) . . ?
N3 C21 H21C 108.7 . . ?
C22 C21 H21C 108.7 . . ?
N3 C21 H21D 108.7 . . ?
C22 C21 H21D 108.7 . . ?
H21C C21 H21D 107.6 . . ?
N4 C22 C21 114.2(9) . . ?
N4 C22 H22C 108.7 . . ?
C21 C22 H22C 108.7 . . ?
N4 C22 H22D 108.7 . . ?
C21 C22 H22D 108.7 . . ?
H22C C22 H22D 107.6 . . ?
C20B N3B C21B 109.7(10) . . ?
C20B N3B C19B 102.4(16) . . ?
C21B N3B C19B 109.7(13) . . ?
C20B N3B Na1 105.9(10) . . ?
C21B N3B Na1 110.0(9) . . ?
C19B N3B Na1 118.5(15) . . ?
C24B N4B C22B 109.6(10) . . ?
C24B N4B C23B 108.3(18) . . ?
C22B N4B C23B 109.5(15) . . ?
C24B N4B Na1 119.4(14) . . ?
C22B N4B Na1 107.2(13) . . ?
C23B N4B Na1 102.5(14) . . ?
N3B C19B H19D 109.5 . . ?
N3B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
N3B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
N3B C20B H20D 109.5 . . ?
N3B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
N3B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
N3B C21B C22B 113.4(10) . . ?
N3B C21B H21A 108.9 . . ?
C22B C21B H21A 108.9 . . ?
N3B C21B H21B 108.9 . . ?
C22B C21B H21B 108.9 . . ?
H21A C21B H21B 107.7 . . ?
N4B C22B C21B 113.8(9) . . ?
N4B C22B H22A 108.8 . . ?
C21B C22B H22A 108.8 . . ?
N4B C22B H22B 108.8 . . ?
C21B C22B H22B 108.8 . . ?
H22A C22B H22B 107.7 . . ?
N4B C23B H23E 109.5 . . ?
N4B C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
N4B C23B H23G 109.5 . . ?
H23E C23B H23G 109.5 . . ?
H23F C23B H23G 109.5 . . ?
N4B C24B H24D 109.5 . . ?
N4B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
N4B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 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
C5 Zn1 Na1 N2 -4.8(3) . . . . ?
C1 Zn1 Na1 N2 -107.38(12) . . . . ?
C9 Zn1 Na1 N2 93.46(11) . . . . ?
C5 Zn1 Na1 N3B -176.1(4) . . . . ?
C1 Zn1 Na1 N3B 81.3(3) . . . . ?
C9 Zn1 Na1 N3B -77.9(3) . . . . ?
C5 Zn1 Na1 N1 66.1(3) . . . . ?
C1 Zn1 Na1 N1 -36.56(12) . . . . ?
C9 Zn1 Na1 N1 164.28(13) . . . . ?
C5 Zn1 Na1 N4B -107.1(5) . . . . ?
C1 Zn1 Na1 N4B 150.3(4) . . . . ?
C9 Zn1 Na1 N4B -8.8(4) . . . . ?
C5 Zn1 Na1 N4 -109.2(4) . . . . ?
C1 Zn1 Na1 N4 148.2(3) . . . . ?
C9 Zn1 Na1 N4 -10.9(3) . . . . ?
C5 Zn1 Na1 N3 176.7(4) . . . . ?
C1 Zn1 Na1 N3 74.08(19) . . . . ?
C9 Zn1 Na1 N3 -85.08(19) . . . . ?
C5 Zn1 Na1 C1 102.6(4) . . . . ?
C9 Zn1 Na1 C1 -159.17(14) . . . . ?
C5 Zn1 Na1 C9 -98.2(4) . . . . ?
C1 Zn1 Na1 C9 159.17(14) . . . . ?
N2 Na1 N1 C13 -102.2(2) . . . . ?
N3B Na1 N1 C13 69.2(4) . . . . ?
N4B Na1 N1 C13 -6.7(4) . . . . ?
N4 Na1 N1 C13 -5.5(3) . . . . ?
N3 Na1 N1 C13 70.2(3) . . . . ?
C1 Na1 N1 C13 158.1(2) . . . . ?
C9 Na1 N1 C13 -159.5(2) . . . . ?
Zn1 Na1 N1 C13 178.6(2) . . . . ?
N2 Na1 N1 C14 135.0(2) . . . . ?
N3B Na1 N1 C14 -53.7(4) . . . . ?
N4B Na1 N1 C14 -129.6(4) . . . . ?
N4 Na1 N1 C14 -128.4(3) . . . . ?
N3 Na1 N1 C14 -52.7(3) . . . . ?
C1 Na1 N1 C14 35.2(2) . . . . ?
C9 Na1 N1 C14 77.6(3) . . . . ?
Zn1 Na1 N1 C14 55.7(2) . . . . ?
N2 Na1 N1 C15 16.54(18) . . . . ?
N3B Na1 N1 C15 -172.1(3) . . . . ?
N4B Na1 N1 C15 112.0(3) . . . . ?
N4 Na1 N1 C15 113.2(3) . . . . ?
N3 Na1 N1 C15 -171.1(3) . . . . ?
C1 Na1 N1 C15 -83.23(19) . . . . ?
C9 Na1 N1 C15 -40.8(3) . . . . ?
Zn1 Na1 N1 C15 -62.69(19) . . . . ?
N3B Na1 N2 C17 13.0(19) . . . . ?
N1 Na1 N2 C17 135.1(2) . . . . ?
N4B Na1 N2 C17 30.4(5) . . . . ?
N4 Na1 N2 C17 25.9(4) . . . . ?
N3 Na1 N2 C17 67.6(14) . . . . ?
C1 Na1 N2 C17 -136.8(2) . . . . ?
C9 Na1 N2 C17 -66.0(2) . . . . ?
Zn1 Na1 N2 C17 -102.1(2) . . . . ?
N3B Na1 N2 C16 -109.0(19) . . . . ?
N1 Na1 N2 C16 13.04(18) . . . . ?
N4B Na1 N2 C16 -91.7(5) . . . . ?
N4 Na1 N2 C16 -96.2(3) . . . . ?
N3 Na1 N2 C16 -54.5(14) . . . . ?
C1 Na1 N2 C16 101.09(19) . . . . ?
C9 Na1 N2 C16 171.90(19) . . . . ?
Zn1 Na1 N2 C16 135.85(18) . . . . ?
N3B Na1 N2 C18 133.2(19) . . . . ?
N1 Na1 N2 C18 -104.73(19) . . . . ?
N4B Na1 N2 C18 150.6(5) . . . . ?
N4 Na1 N2 C18 146.1(3) . . . . ?
N3 Na1 N2 C18 -172.3(13) . . . . ?
C1 Na1 N2 C18 -16.68(19) . . . . ?
C9 Na1 N2 C18 54.12(18) . . . . ?
Zn1 Na1 N2 C18 18.08(18) . . . . ?
C3 Si1 C1 Zn1 -75.81(19) . . . . ?
C4 Si1 C1 Zn1 45.3(2) . . . . ?
C2 Si1 C1 Zn1 164.94(19) . . . . ?
C3 Si1 C1 Na1 154.3(3) . . . . ?
C4 Si1 C1 Na1 -84.6(4) . . . . ?
C2 Si1 C1 Na1 35.1(4) . . . . ?
C5 Zn1 C1 Si1 37.9(2) . . . . ?
C9 Zn1 C1 Si1 -141.00(15) . . . . ?
Na1 Zn1 C1 Si1 -161.3(2) . . . . ?
C5 Zn1 C1 Na1 -160.78(10) . . . . ?
C9 Zn1 C1 Na1 20.33(13) . . . . ?
N2 Na1 C1 Si1 -149.9(3) . . . . ?
N3B Na1 C1 Si1 34.8(4) . . . . ?
N1 Na1 C1 Si1 -76.0(4) . . . . ?
N4B Na1 C1 Si1 63.9(11) . . . . ?
N4 Na1 C1 Si1 69.1(7) . . . . ?
N3 Na1 C1 Si1 26.8(4) . . . . ?
C9 Na1 C1 Si1 121.8(4) . . . . ?
Zn1 Na1 C1 Si1 134.6(4) . . . . ?
N2 Na1 C1 Zn1 75.44(10) . . . . ?
N3B Na1 C1 Zn1 -99.8(3) . . . . ?
N1 Na1 C1 Zn1 149.36(10) . . . . ?
N4B Na1 C1 Zn1 -70.7(10) . . . . ?
N4 Na1 C1 Zn1 -65.5(7) . . . . ?
N3 Na1 C1 Zn1 -107.9(2) . . . . ?
C9 Na1 C1 Zn1 -12.82(9) . . . . ?
C6 Si2 C5 Zn1 62.4(2) . . . . ?
C7 Si2 C5 Zn1 -58.6(2) . . . . ?
C8 Si2 C5 Zn1 -177.66(16) . . . . ?
C1 Zn1 C5 Si2 96.08(19) . . . . ?
C9 Zn1 C5 Si2 -85.1(2) . . . . ?
Na1 Zn1 C5 Si2 3.4(5) . . . . ?
C11 Si3 C9 Zn1 77.2(2) . . . . ?
C10 Si3 C9 Zn1 -43.2(2) . . . . ?
C12 Si3 C9 Zn1 -162.70(17) . . . . ?
C11 Si3 C9 Na1 -161.7(3) . . . . ?
C10 Si3 C9 Na1 78.0(3) . . . . ?
C12 Si3 C9 Na1 -41.6(3) . . . . ?
C5 Zn1 C9 Si3 -45.8(2) . . . . ?
C1 Zn1 C9 Si3 133.16(15) . . . . ?
Na1 Zn1 C9 Si3 153.44(19) . . . . ?
C5 Zn1 C9 Na1 160.81(10) . . . . ?
C1 Zn1 C9 Na1 -20.28(13) . . . . ?
N2 Na1 C9 Si3 144.7(3) . . . . ?
N3B Na1 C9 Si3 -25.9(4) . . . . ?
N1 Na1 C9 Si3 -161.2(2) . . . . ?
N4B Na1 C9 Si3 44.9(4) . . . . ?
N4 Na1 C9 Si3 42.8(3) . . . . ?
N3 Na1 C9 Si3 -29.5(3) . . . . ?
C1 Na1 C9 Si3 -115.6(3) . . . . ?
Zn1 Na1 C9 Si3 -128.5(3) . . . . ?
N2 Na1 C9 Zn1 -86.83(10) . . . . ?
N3B Na1 C9 Zn1 102.5(3) . . . . ?
N1 Na1 C9 Zn1 -32.8(2) . . . . ?
N4B Na1 C9 Zn1 173.4(3) . . . . ?
N4 Na1 C9 Zn1 171.3(2) . . . . ?
N3 Na1 C9 Zn1 99.00(19) . . . . ?
C1 Na1 C9 Zn1 12.81(9) . . . . ?
C13 N1 C15 C16 72.2(3) . . . . ?
C14 N1 C15 C16 -168.6(3) . . . . ?
Na1 N1 C15 C16 -46.2(3) . . . . ?
C17 N2 C16 C15 -168.7(3) . . . . ?
C18 N2 C16 C15 72.4(3) . . . . ?
Na1 N2 C16 C15 -42.7(3) . . . . ?
N1 C15 C16 N2 66.0(4) . . . . ?
N2 Na1 N3 C21 -31.2(17) . . . . ?
N3B Na1 N3 C21 76(3) . . . . ?
N1 Na1 N3 C21 -96.9(5) . . . . ?
N4B Na1 N3 C21 7.1(6) . . . . ?
N4 Na1 N3 C21 11.9(6) . . . . ?
C1 Na1 N3 C21 172.8(5) . . . . ?
C9 Na1 N3 C21 102.3(5) . . . . ?
Zn1 Na1 N3 C21 138.3(5) . . . . ?
N2 Na1 N3 C20 88.9(14) . . . . ?
N3B Na1 N3 C20 -163(4) . . . . ?
N1 Na1 N3 C20 23.2(7) . . . . ?
N4B Na1 N3 C20 127.1(8) . . . . ?
N4 Na1 N3 C20 131.9(8) . . . . ?
C1 Na1 N3 C20 -67.1(7) . . . . ?
C9 Na1 N3 C20 -137.7(6) . . . . ?
Zn1 Na1 N3 C20 -101.6(7) . . . . ?
N2 Na1 N3 C19 -147.3(13) . . . . ?
N3B Na1 N3 C19 -40(3) . . . . ?
N1 Na1 N3 C19 147.0(6) . . . . ?
N4B Na1 N3 C19 -109.0(8) . . . . ?
N4 Na1 N3 C19 -104.2(7) . . . . ?
C1 Na1 N3 C19 56.7(7) . . . . ?
C9 Na1 N3 C19 -13.8(7) . . . . ?
Zn1 Na1 N3 C19 22.2(7) . . . . ?
N2 Na1 N4 C24 71.9(7) . . . . ?
N3B Na1 N4 C24 -110.4(8) . . . . ?
N1 Na1 N4 C24 -5.4(7) . . . . ?
N4B Na1 N4 C24 8(6) . . . . ?
N3 Na1 N4 C24 -102.5(8) . . . . ?
C1 Na1 N4 C24 -147.5(5) . . . . ?
C9 Na1 N4 C24 163.8(7) . . . . ?
Zn1 Na1 N4 C24 170.2(5) . . . . ?
N2 Na1 N4 C22 -167.7(6) . . . . ?
N3B Na1 N4 C22 10.0(7) . . . . ?
N1 Na1 N4 C22 115.0(6) . . . . ?
N4B Na1 N4 C22 129(7) . . . . ?
N3 Na1 N4 C22 17.9(6) . . . . ?
C1 Na1 N4 C22 -27.1(12) . . . . ?
C9 Na1 N4 C22 -75.8(7) . . . . ?
Zn1 Na1 N4 C22 -69.4(8) . . . . ?
N2 Na1 N4 C23 -50.5(7) . . . . ?
N3B Na1 N4 C23 127.3(7) . . . . ?
N1 Na1 N4 C23 -127.7(6) . . . . ?
N4B Na1 N4 C23 -114(7) . . . . ?
N3 Na1 N4 C23 135.1(7) . . . . ?
C1 Na1 N4 C23 90.1(10) . . . . ?
C9 Na1 N4 C23 41.4(7) . . . . ?
Zn1 Na1 N4 C23 47.9(8) . . . . ?
C20 N3 C21 C22 -164.2(9) . . . . ?
C19 N3 C21 C22 72.3(13) . . . . ?
Na1 N3 C21 C22 -42.6(8) . . . . ?
C24 N4 C22 C21 73.1(16) . . . . ?
C23 N4 C22 C21 -167.2(12) . . . . ?
Na1 N4 C22 C21 -48.7(8) . . . . ?
N3 C21 C22 N4 68.6(11) . . . . ?
N2 Na1 N3B C20B 122.1(17) . . . . ?
N1 Na1 N3B C20B 2.7(9) . . . . ?
N4B Na1 N3B C20B 103.9(9) . . . . ?
N4 Na1 N3B C20B 108.5(9) . . . . ?
N3 Na1 N3B C20B -4(3) . . . . ?
C1 Na1 N3B C20B -87.6(8) . . . . ?
C9 Na1 N3B C20B -158.5(8) . . . . ?
Zn1 Na1 N3B C20B -123.2(8) . . . . ?
N2 Na1 N3B C21B 4(3) . . . . ?
N1 Na1 N3B C21B -115.8(7) . . . . ?
N4B Na1 N3B C21B -14.6(8) . . . . ?
N4 Na1 N3B C21B -10.0(7) . . . . ?
N3 Na1 N3B C21B -123(4) . . . . ?
C1 Na1 N3B C21B 153.9(7) . . . . ?
C9 Na1 N3B C21B 83.0(7) . . . . ?
Zn1 Na1 N3B C21B 118.3(7) . . . . ?
N2 Na1 N3B C19B -124(2) . . . . ?
N1 Na1 N3B C19B 116.9(10) . . . . ?
N4B Na1 N3B C19B -141.9(12) . . . . ?
N4 Na1 N3B C19B -137.3(11) . . . . ?
N3 Na1 N3B C19B 110(4) . . . . ?
C1 Na1 N3B C19B 26.5(10) . . . . ?
C9 Na1 N3B C19B -44.3(10) . . . . ?
Zn1 Na1 N3B C19B -9.1(10) . . . . ?
N2 Na1 N4B C24B 44.4(12) . . . . ?
N3B Na1 N4B C24B -138.6(13) . . . . ?
N1 Na1 N4B C24B -31.7(12) . . . . ?
N4 Na1 N4B C24B 162(7) . . . . ?
N3 Na1 N4B C24B -130.6(13) . . . . ?
C1 Na1 N4B C24B -169.5(7) . . . . ?
C9 Na1 N4B C24B 137.0(11) . . . . ?
Zn1 Na1 N4B C24B 142.2(10) . . . . ?
N2 Na1 N4B C22B 169.6(9) . . . . ?
N3B Na1 N4B C22B -13.4(9) . . . . ?
N1 Na1 N4B C22B 93.5(9) . . . . ?
N4 Na1 N4B C22B -73(6) . . . . ?
N3 Na1 N4B C22B -5.4(9) . . . . ?
C1 Na1 N4B C22B -44.3(18) . . . . ?
C9 Na1 N4B C22B -97.8(10) . . . . ?
Zn1 Na1 N4B C22B -92.6(10) . . . . ?
N2 Na1 N4B C23B -75.2(8) . . . . ?
N3B Na1 N4B C23B 101.8(9) . . . . ?
N1 Na1 N4B C23B -151.2(8) . . . . ?
N4 Na1 N4B C23B 42(6) . . . . ?
N3 Na1 N4B C23B 109.8(9) . . . . ?
C1 Na1 N4B C23B 71.0(14) . . . . ?
C9 Na1 N4B C23B 17.4(8) . . . . ?
Zn1 Na1 N4B C23B 22.6(10) . . . . ?
C20B N3B C21B C22B -73.8(16) . . . . ?
C19B N3B C21B C22B 174.4(15) . . . . ?
Na1 N3B C21B C22B 42.3(10) . . . . ?
C24B N4B C22B C21B 171.8(15) . . . . ?
C23B N4B C22B C21B -70(2) . . . . ?
Na1 N4B C22B C21B 40.9(13) . . . . ?
N3B C21B C22B N4B -59.5(16) . . . . ?

#===END





_database_code_depnum_ccdc_archive 'CCDC 996627'
