# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jfnazntbu2nbu
_database_code_depnum_ccdc_archive 'CCDC 1434854'
_audit_update_record             
;
2015-11-02 deposited with the CCDC.
2015-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H50 N3 Na Zn'
_chemical_formula_weight         433.00

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_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                   8.9544(4)
_cell_length_b                   17.3198(6)
_cell_length_c                   17.1909(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.431(4)
_cell_angle_gamma                90.00
_cell_volume                     2661.33(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4395
_cell_measurement_theta_min      3.2689
_cell_measurement_theta_max      29.4041



_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_min  0.64701
_exptl_absorpt_correction_T_max  1.00000
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14151
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         29.00
_reflns_number_total             6541
_reflns_number_gt                4264
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0367P)²+1.5084P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6541
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1095
_refine_ls_wR_factor_gt          0.0927
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.92494(3) 0.494529(16) 0.209014(17) 0.02167(9) Uani 1 1 d . . .
Na1 Na 1.04433(12) 0.69804(6) -0.02735(6) 0.0268(2) Uani 1 1 d . . .
N1 N 0.9124(3) 0.80346(14) -0.09985(16) 0.0384(6) Uani 1 1 d . . .
N2 N 1.1515(3) 0.81852(14) 0.02778(16) 0.0407(7) Uani 1 1 d . . .
N3 N 1.3152(3) 0.67767(13) -0.02935(14) 0.0308(6) Uani 1 1 d . . .
C1 C 0.8977(5) 0.7918(2) -0.1848(2) 0.0719(13) Uani 1 1 d . . .
H1A H 0.8435 0.7436 -0.1965 0.108 Uiso 1 1 calc R . .
H1B H 0.9975 0.7888 -0.2052 0.108 Uiso 1 1 calc R . .
H1C H 0.8425 0.8352 -0.2093 0.108 Uiso 1 1 calc R . .
C2 C 0.7650(4) 0.8101(3) -0.0718(3) 0.0774(14) Uani 1 1 d . . .
H2A H 0.7726 0.8186 -0.0154 0.116 Uiso 1 1 calc R . .
H2B H 0.7091 0.7624 -0.0834 0.116 Uiso 1 1 calc R . .
H2C H 0.7127 0.8536 -0.0976 0.116 Uiso 1 1 calc R . .
C3 C 1.0037(5) 0.8717(2) -0.0860(3) 0.0744(14) Uani 1 1 d . . .
H3A H 1.0869 0.8696 -0.1214 0.089 Uiso 1 1 calc R . .
H3B H 0.9421 0.9173 -0.1011 0.089 Uiso 1 1 calc R . .
C4 C 1.0662(5) 0.88375(19) -0.0089(2) 0.0655(12) Uani 1 1 d . . .
H4A H 0.9839 0.8970 0.0247 0.079 Uiso 1 1 calc R . .
H4B H 1.1334 0.9291 -0.0095 0.079 Uiso 1 1 calc R . .
C5 C 1.1502(4) 0.8265(2) 0.1120(2) 0.0557(10) Uani 1 1 d . . .
H5A H 1.1949 0.8761 0.1280 0.084 Uiso 1 1 calc R . .
H5B H 1.2079 0.7843 0.1372 0.084 Uiso 1 1 calc R . .
H5C H 1.0468 0.8244 0.1277 0.084 Uiso 1 1 calc R . .
C6 C 1.3060(4) 0.81757(18) 0.0037(2) 0.0521(10) Uani 1 1 d . . .
H6A H 1.3637 0.8580 0.0329 0.063 Uiso 1 1 calc R . .
H6B H 1.3053 0.8309 -0.0524 0.063 Uiso 1 1 calc R . .
C7 C 1.3844(4) 0.74196(19) 0.0163(2) 0.0459(9) Uani 1 1 d . . .
H7A H 1.4895 0.7477 0.0023 0.055 Uiso 1 1 calc R . .
H7B H 1.3857 0.7287 0.0723 0.055 Uiso 1 1 calc R . .
C8 C 1.3402(4) 0.6845(2) -0.1121(2) 0.0427(8) Uani 1 1 d . . .
H8A H 1.303(4) 0.639(2) -0.140(2) 0.064 Uiso 1 1 d . . .
H8B H 1.293(4) 0.729(2) -0.134(2) 0.064 Uiso 1 1 d . . .
H8C H 1.455(4) 0.6890(19) -0.121(2) 0.064 Uiso 1 1 d . . .
C9 C 1.3798(4) 0.60468(19) -0.0010(2) 0.0489(9) Uani 1 1 d . . .
H9A H 1.3309 0.5617 -0.0295 0.073 Uiso 1 1 calc R . .
H9B H 1.3646 0.5993 0.0548 0.073 Uiso 1 1 calc R . .
H9C H 1.4872 0.6041 -0.0091 0.073 Uiso 1 1 calc R . .
C10 C 0.9517(5) 0.63311(19) 0.1088(2) 0.0475(10) Uani 1 1 d . . .
H10A H 0.925(4) 0.599(2) 0.063(2) 0.071 Uiso 1 1 d . . .
H10B H 0.917(4) 0.682(2) 0.092(2) 0.071 Uiso 1 1 d . . .
H10C H 1.059(4) 0.636(2) 0.124(2) 0.071 Uiso 1 1 d . . .
C11 C 0.8679(3) 0.60582(15) 0.17776(16) 0.0273(6) Uani 1 1 d . . .
C12 C 0.8941(4) 0.66395(16) 0.24286(18) 0.0445(9) Uani 1 1 d . . .
H12A H 1.0010 0.6661 0.2585 0.067 Uiso 1 1 calc R . .
H12B H 0.8380 0.6484 0.2875 0.067 Uiso 1 1 calc R . .
H12C H 0.8601 0.7150 0.2247 0.067 Uiso 1 1 calc R . .
C13 C 0.7019(4) 0.6063(2) 0.1524(2) 0.0596(11) Uani 1 1 d . . .
H13A H 0.6435 0.5928 0.1969 0.089 Uiso 1 1 calc R . .
H13B H 0.6825 0.5686 0.1106 0.089 Uiso 1 1 calc R . .
H13C H 0.6730 0.6579 0.1336 0.089 Uiso 1 1 calc R . .
C14 C 1.0144(3) 0.42387(14) 0.12738(16) 0.0268(6) Uani 1 1 d . . .
H14A H 1.0084 0.3701 0.1464 0.032 Uiso 1 1 calc R . .
H14B H 0.9492 0.4273 0.0789 0.032 Uiso 1 1 calc R . .
C15 C 1.1735(4) 0.4380(2) 0.10606(19) 0.0447(8) Uani 1 1 d . . .
H15A H 1.1786 0.4890 0.0803 0.054 Uiso 1 1 calc R . .
H15B H 1.2010 0.3983 0.0680 0.054 Uiso 1 1 calc R . .
C16 C 1.2889(4) 0.4362(2) 0.1765(2) 0.0609(11) Uani 1 1 d . . .
H16A H 1.2741 0.3882 0.2063 0.073 Uiso 1 1 calc R . .
H16B H 1.3905 0.4343 0.1569 0.073 Uiso 1 1 calc R . .
C17 C 1.2805(4) 0.5028(2) 0.2300(2) 0.0538(9) Uani 1 1 d . . .
H17A H 1.2830 0.5510 0.2001 0.081 Uiso 1 1 calc R . .
H17B H 1.3658 0.5015 0.2684 0.081 Uiso 1 1 calc R . .
H17C H 1.1871 0.5002 0.2568 0.081 Uiso 1 1 calc R . .
C18 C 0.8663(3) 0.44893(16) 0.31342(16) 0.0293(7) Uani 1 1 d . . .
C19 C 0.9468(4) 0.48996(16) 0.38238(17) 0.0419(8) Uani 1 1 d . . .
H19A H 0.9216 0.5450 0.3807 0.063 Uiso 1 1 calc R . .
H19B H 1.0551 0.4837 0.3796 0.063 Uiso 1 1 calc R . .
H19C H 0.9154 0.4675 0.4311 0.063 Uiso 1 1 calc R . .
C20 C 0.6985(4) 0.4583(2) 0.3200(2) 0.0510(9) Uani 1 1 d . . .
H20A H 0.6449 0.4299 0.2777 0.076 Uiso 1 1 calc R . .
H20B H 0.6722 0.5131 0.3163 0.076 Uiso 1 1 calc R . .
H20C H 0.6705 0.4379 0.3703 0.076 Uiso 1 1 calc R . .
C21 C 0.9028(4) 0.36296(16) 0.32011(18) 0.0386(8) Uani 1 1 d . . .
H21A H 0.8689 0.3430 0.3694 0.058 Uiso 1 1 calc R . .
H21B H 1.0111 0.3556 0.3187 0.058 Uiso 1 1 calc R . .
H21C H 0.8519 0.3352 0.2765 0.058 Uiso 1 1 calc R . .


_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 C11 2.057(3) . ?
Zn1 C18 2.058(3) . ?
Zn1 C14 2.060(3) . ?
Na1 N3 2.453(3) . ?
Na1 N2 2.463(3) . ?
Na1 N1 2.471(3) . ?
Na1 C14 2.754(3) 3_765 ?
Na1 C10 2.769(3) . ?
Na1 C8 3.108(4) . ?
Na1 H10A 2.59(4) . ?
Na1 H10B 2.42(4) . ?
N1 C2 1.437(4) . ?
N1 C3 1.448(4) . ?
N1 C1 1.472(4) . ?
N2 C5 1.456(4) . ?
N2 C6 1.468(4) . ?
N2 C4 1.483(4) . ?
N3 C8 1.458(4) . ?
N3 C9 1.462(4) . ?
N3 C7 1.477(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.424(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.495(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.97(4) . ?
C8 H8B 0.94(4) . ?
C8 H8C 1.05(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.515(4) . ?
C10 H10A 1.00(4) . ?
C10 H10B 0.95(4) . ?
C10 H10C 0.99(4) . ?
C11 C12 1.513(4) . ?
C11 C13 1.524(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.512(4) . ?
C14 Na1 2.754(3) 3_765 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.544(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.480(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.522(4) . ?
C18 C19 1.526(4) . ?
C18 C21 1.527(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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
C11 Zn1 C18 121.01(11) . . ?
C11 Zn1 C14 118.63(11) . . ?
C18 Zn1 C14 119.75(11) . . ?
N3 Na1 N2 76.37(9) . . ?
N3 Na1 N1 122.84(9) . . ?
N2 Na1 N1 74.43(9) . . ?
N3 Na1 C14 91.89(9) . 3_765 ?
N2 Na1 C14 160.98(10) . 3_765 ?
N1 Na1 C14 100.60(9) . 3_765 ?
N3 Na1 C10 107.46(12) . . ?
N2 Na1 C10 98.53(11) . . ?
N1 Na1 C10 124.62(11) . . ?
C14 Na1 C10 99.26(10) 3_765 . ?
N3 Na1 C8 27.29(8) . . ?
N2 Na1 C8 85.44(10) . . ?
N1 Na1 C8 102.38(10) . . ?
C14 Na1 C8 77.64(9) 3_765 . ?
C10 Na1 C8 132.28(12) . . ?
N3 Na1 H10A 111.0(8) . . ?
N2 Na1 H10A 119.6(9) . . ?
N1 Na1 H10A 126.1(8) . . ?
C14 Na1 H10A 78.4(9) 3_765 . ?
C10 Na1 H10A 21.1(8) . . ?
C8 Na1 H10A 128.8(8) . . ?
N3 Na1 H10B 120.8(9) . . ?
N2 Na1 H10B 87.9(9) . . ?
N1 Na1 H10B 106.0(9) . . ?
C14 Na1 H10B 111.1(9) 3_765 . ?
C10 Na1 H10B 19.6(9) . . ?
C8 Na1 H10B 147.9(9) . . ?
H10A Na1 H10B 35.2(11) . . ?
C2 N1 C3 113.6(3) . . ?
C2 N1 C1 108.3(3) . . ?
C3 N1 C1 106.9(3) . . ?
C2 N1 Na1 108.1(2) . . ?
C3 N1 Na1 105.8(2) . . ?
C1 N1 Na1 114.2(2) . . ?
C5 N2 C6 110.2(3) . . ?
C5 N2 C4 108.4(3) . . ?
C6 N2 C4 111.0(3) . . ?
C5 N2 Na1 115.9(2) . . ?
C6 N2 Na1 103.53(18) . . ?
C4 N2 Na1 107.65(19) . . ?
C8 N3 C9 108.4(3) . . ?
C8 N3 C7 111.9(3) . . ?
C9 N3 C7 109.2(2) . . ?
C8 N3 Na1 102.2(2) . . ?
C9 N3 Na1 119.44(19) . . ?
C7 N3 Na1 105.54(18) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N1 117.3(3) . . ?
C4 C3 H3A 108.0 . . ?
N1 C3 H3A 108.0 . . ?
C4 C3 H3B 108.0 . . ?
N1 C3 H3B 108.0 . . ?
H3A C3 H3B 107.2 . . ?
C3 C4 N2 116.6(3) . . ?
C3 C4 H4A 108.1 . . ?
N2 C4 H4A 108.1 . . ?
C3 C4 H4B 108.1 . . ?
N2 C4 H4B 108.1 . . ?
H4A C4 H4B 107.3 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 114.3(3) . . ?
N2 C6 H6A 108.7 . . ?
C7 C6 H6A 108.7 . . ?
N2 C6 H6B 108.7 . . ?
C7 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
N3 C7 C6 113.9(3) . . ?
N3 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
N3 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N3 C8 Na1 50.49(15) . . ?
N3 C8 H8A 111(2) . . ?
Na1 C8 H8A 91(2) . . ?
N3 C8 H8B 111(2) . . ?
Na1 C8 H8B 76(2) . . ?
H8A C8 H8B 109(3) . . ?
N3 C8 H8C 111(2) . . ?
Na1 C8 H8C 159.1(19) . . ?
H8A C8 H8C 107(3) . . ?
H8B C8 H8C 107(3) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 Na1 167.2(3) . . ?
C11 C10 H10A 109(2) . . ?
Na1 C10 H10A 69(2) . . ?
C11 C10 H10B 111(2) . . ?
Na1 C10 H10B 59(2) . . ?
H10A C10 H10B 103(3) . . ?
C11 C10 H10C 109(2) . . ?
Na1 C10 H10C 82(2) . . ?
H10A C10 H10C 115(3) . . ?
H10B C10 H10C 109(3) . . ?
C12 C11 C10 108.0(3) . . ?
C12 C11 C13 108.2(3) . . ?
C10 C11 C13 107.1(3) . . ?
C12 C11 Zn1 113.91(19) . . ?
C10 C11 Zn1 111.7(2) . . ?
C13 C11 Zn1 107.6(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 Zn1 118.64(19) . . ?
C15 C14 Na1 96.91(17) . 3_765 ?
Zn1 C14 Na1 144.43(13) . 3_765 ?
C15 C14 H14A 107.7 . . ?
Zn1 C14 H14A 107.7 . . ?
Na1 C14 H14A 58.2 3_765 . ?
C15 C14 H14B 107.7 . . ?
Zn1 C14 H14B 107.7 . . ?
Na1 C14 H14B 55.9 3_765 . ?
H14A C14 H14B 107.1 . . ?
C14 C15 C16 113.7(3) . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C17 C16 C15 114.5(3) . . ?
C17 C16 H16A 108.6 . . ?
C15 C16 H16A 108.6 . . ?
C17 C16 H16B 108.6 . . ?
C15 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C19 108.4(3) . . ?
C20 C18 C21 107.8(3) . . ?
C19 C18 C21 107.8(2) . . ?
C20 C18 Zn1 109.2(2) . . ?
C19 C18 Zn1 111.44(19) . . ?
C21 C18 Zn1 112.03(19) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 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
N3 Na1 N1 C2 -166.6(2) . . . . ?
N2 Na1 N1 C2 -104.7(3) . . . . ?
C14 Na1 N1 C2 94.2(3) 3_765 . . . ?
C10 Na1 N1 C2 -15.0(3) . . . . ?
C8 Na1 N1 C2 173.7(3) . . . . ?
N3 Na1 N1 C3 -44.5(3) . . . . ?
N2 Na1 N1 C3 17.4(3) . . . . ?
C14 Na1 N1 C3 -143.7(3) 3_765 . . . ?
C10 Na1 N1 C3 107.1(3) . . . . ?
C8 Na1 N1 C3 -64.2(3) . . . . ?
N3 Na1 N1 C1 72.8(3) . . . . ?
N2 Na1 N1 C1 134.7(3) . . . . ?
C14 Na1 N1 C1 -26.5(3) 3_765 . . . ?
C10 Na1 N1 C1 -135.6(3) . . . . ?
C8 Na1 N1 C1 53.1(3) . . . . ?
N3 Na1 N2 C5 -103.1(2) . . . . ?
N1 Na1 N2 C5 126.6(2) . . . . ?
C14 Na1 N2 C5 -156.2(3) 3_765 . . . ?
C10 Na1 N2 C5 3.0(3) . . . . ?
C8 Na1 N2 C5 -129.2(2) . . . . ?
N3 Na1 N2 C6 17.8(2) . . . . ?
N1 Na1 N2 C6 -112.5(2) . . . . ?
C14 Na1 N2 C6 -35.4(4) 3_765 . . . ?
C10 Na1 N2 C6 123.8(2) . . . . ?
C8 Na1 N2 C6 -8.3(2) . . . . ?
N3 Na1 N2 C4 135.4(2) . . . . ?
N1 Na1 N2 C4 5.1(2) . . . . ?
C14 Na1 N2 C4 82.2(4) 3_765 . . . ?
C10 Na1 N2 C4 -118.6(3) . . . . ?
C8 Na1 N2 C4 109.3(2) . . . . ?
N2 Na1 N3 C8 -107.0(2) . . . . ?
N1 Na1 N3 C8 -46.0(2) . . . . ?
C14 Na1 N3 C8 57.9(2) 3_765 . . . ?
C10 Na1 N3 C8 158.23(19) . . . . ?
N2 Na1 N3 C9 133.5(2) . . . . ?
N1 Na1 N3 C9 -165.5(2) . . . . ?
C14 Na1 N3 C9 -61.6(2) 3_765 . . . ?
C10 Na1 N3 C9 38.7(2) . . . . ?
C8 Na1 N3 C9 -119.5(3) . . . . ?
N2 Na1 N3 C7 10.15(19) . . . . ?
N1 Na1 N3 C7 71.1(2) . . . . ?
C14 Na1 N3 C7 175.02(19) 3_765 . . . ?
C10 Na1 N3 C7 -84.7(2) . . . . ?
C8 Na1 N3 C7 117.1(3) . . . . ?
C2 N1 C3 C4 76.5(5) . . . . ?
C1 N1 C3 C4 -164.1(4) . . . . ?
Na1 N1 C3 C4 -42.0(5) . . . . ?
N1 C3 C4 N2 52.3(6) . . . . ?
C5 N2 C4 C3 -155.7(4) . . . . ?
C6 N2 C4 C3 83.1(4) . . . . ?
Na1 N2 C4 C3 -29.6(5) . . . . ?
C5 N2 C6 C7 78.4(3) . . . . ?
C4 N2 C6 C7 -161.4(3) . . . . ?
Na1 N2 C6 C7 -46.2(3) . . . . ?
C8 N3 C7 C6 71.8(4) . . . . ?
C9 N3 C7 C6 -168.2(3) . . . . ?
Na1 N3 C7 C6 -38.6(3) . . . . ?
N2 C6 C7 N3 62.8(4) . . . . ?
C9 N3 C8 Na1 127.0(2) . . . . ?
C7 N3 C8 Na1 -112.5(3) . . . . ?
N2 Na1 C8 N3 68.83(19) . . . . ?
N1 Na1 C8 N3 141.79(19) . . . . ?
C14 Na1 C8 N3 -119.9(2) 3_765 . . . ?
C10 Na1 C8 N3 -28.6(3) . . . . ?
N3 Na1 C10 C11 173.1(10) . . . . ?
N2 Na1 C10 C11 94.8(11) . . . . ?
N1 Na1 C10 C11 17.9(11) . . . . ?
C14 Na1 C10 C11 -91.9(11) 3_765 . . . ?
C8 Na1 C10 C11 -173.6(10) . . . . ?
Na1 C10 C11 C12 -93.5(11) . . . . ?
Na1 C10 C11 C13 22.9(12) . . . . ?
Na1 C10 C11 Zn1 140.5(10) . . . . ?
C18 Zn1 C11 C12 44.1(3) . . . . ?
C14 Zn1 C11 C12 -144.8(2) . . . . ?
C18 Zn1 C11 C10 166.8(2) . . . . ?
C14 Zn1 C11 C10 -22.1(3) . . . . ?
C18 Zn1 C11 C13 -75.8(2) . . . . ?
C14 Zn1 C11 C13 95.2(2) . . . . ?
C11 Zn1 C14 C15 73.2(3) . . . . ?
C18 Zn1 C14 C15 -115.6(2) . . . . ?
C11 Zn1 C14 Na1 -104.8(2) . . . 3_765 ?
C18 Zn1 C14 Na1 66.4(2) . . . 3_765 ?
Zn1 C14 C15 C16 56.3(3) . . . . ?
Na1 C14 C15 C16 -124.9(3) 3_765 . . . ?
C14 C15 C16 C17 -70.7(4) . . . . ?
C11 Zn1 C18 C20 53.6(3) . . . . ?
C14 Zn1 C18 C20 -117.4(2) . . . . ?
C11 Zn1 C18 C19 -66.1(2) . . . . ?
C14 Zn1 C18 C19 123.0(2) . . . . ?
C11 Zn1 C18 C21 172.99(19) . . . . ?
C14 Zn1 C18 C21 2.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.924
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.075
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1434855'
_audit_update_record             
;
2015-11-02 deposited with the CCDC.
2015-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H55 N2 Na Zn'
_chemical_formula_weight         484.08

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

loop_
_symmetry_equiv_pos_as_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                   16.6824(6)
_cell_length_b                   10.3773(3)
_cell_length_c                   16.9440(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.622(3)
_cell_angle_gamma                90.00
_cell_volume                     2862.43(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8056
_cell_measurement_theta_min      3.0152
_cell_measurement_theta_max      29.5081

_exptl_crystal_description       plates
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Implemented within CrysalisPro'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       omega-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19545
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         27.00
_reflns_number_total             6244
_reflns_number_gt                5089
_reflns_threshold_expression     I>2sigma(I)

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

_refine_special_details          
; 
 Refinement of 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 > 2sigma(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)+(0.0279P)²+1.0787P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6244
_refine_ls_number_parameters     295
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0738
_refine_ls_wR_factor_gt          0.0676
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.778247(11) 0.883941(18) 0.516151(11) 0.01670(6) Uani 1 1 d . . .
Na1 Na 0.72076(4) 0.62440(7) 0.45146(4) 0.02558(16) Uani 1 1 d . . .
N1 N 0.81402(8) 0.71023(13) 0.56419(8) 0.0166(3) Uani 1 1 d . . .
N2 N 0.66269(9) 0.43217(14) 0.37577(8) 0.0187(3) Uani 1 1 d D . .
C1 C 0.89934(10) 0.67695(17) 0.56075(10) 0.0194(4) Uani 1 1 d . . .
C2 C 0.90885(11) 0.70852(18) 0.47480(10) 0.0252(4) Uani 1 1 d . . .
H2A H 0.8672 0.6615 0.4355 0.038 Uiso 1 1 calc R . .
H2B H 0.9637 0.6828 0.4688 0.038 Uiso 1 1 calc R . .
H2C H 0.9016 0.8013 0.4652 0.038 Uiso 1 1 calc R . .
C3 C 0.96748(10) 0.75422(18) 0.61811(11) 0.0247(4) Uani 1 1 d . . .
H3A H 0.9529 0.8458 0.6155 0.037 Uiso 1 1 calc R . .
H3B H 1.0197 0.7427 0.6015 0.037 Uiso 1 1 calc R . .
H3C H 0.9730 0.7230 0.6736 0.037 Uiso 1 1 calc R . .
C4 C 0.91445(11) 0.53244(17) 0.57609(11) 0.0256(4) Uani 1 1 d . . .
H4A H 0.8821 0.4833 0.5299 0.031 Uiso 1 1 calc R . .
H4B H 0.9733 0.5135 0.5796 0.031 Uiso 1 1 calc R . .
C5 C 0.89089(11) 0.48831(17) 0.65354(11) 0.0274(4) Uani 1 1 d . . .
H5A H 0.9281 0.5285 0.7007 0.033 Uiso 1 1 calc R . .
H5B H 0.8971 0.3936 0.6588 0.033 Uiso 1 1 calc R . .
C6 C 0.80259(11) 0.52538(17) 0.65298(11) 0.0250(4) Uani 1 1 d . . .
H6A H 0.7901 0.5021 0.7057 0.030 Uiso 1 1 calc R . .
H6B H 0.7652 0.4755 0.6104 0.030 Uiso 1 1 calc R . .
C7 C 0.78647(10) 0.66999(17) 0.63759(10) 0.0197(4) Uani 1 1 d . . .
C8 C 0.82263(12) 0.74731(18) 0.71514(10) 0.0256(4) Uani 1 1 d . . .
H8A H 0.8810 0.7264 0.7337 0.038 Uiso 1 1 calc R . .
H8B H 0.7933 0.7248 0.7574 0.038 Uiso 1 1 calc R . .
H8C H 0.8165 0.8397 0.7035 0.038 Uiso 1 1 calc R . .
C9 C 0.69337(11) 0.6929(2) 0.62130(11) 0.0290(4) Uani 1 1 d . . .
H9A H 0.6819 0.7846 0.6108 0.043 Uiso 1 1 calc R . .
H9B H 0.6726 0.6661 0.6686 0.043 Uiso 1 1 calc R . .
H9C H 0.6662 0.6424 0.5741 0.043 Uiso 1 1 calc R . .
C10 C 0.68855(11) 0.87346(18) 0.41042(10) 0.0213(4) Uani 1 1 d . . .
C11 C 0.60344(10) 0.89515(18) 0.42829(10) 0.0233(4) Uani 1 1 d . . .
H11A H 0.5894 0.8187 0.4575 0.028 Uiso 1 1 calc R . .
H11B H 0.6069 0.9698 0.4653 0.028 Uiso 1 1 calc R . .
C12 C 0.53340(11) 0.91924(18) 0.35568(10) 0.0229(4) Uani 1 1 d . . .
H12A H 0.5491 0.9895 0.3225 0.027 Uiso 1 1 calc R . .
H12B H 0.5241 0.8406 0.3219 0.027 Uiso 1 1 calc R . .
C13 C 0.45413(12) 0.9555(2) 0.38047(12) 0.0385(5) Uani 1 1 d . . .
H13A H 0.4376 0.8852 0.4121 0.058 Uiso 1 1 calc R . .
H13B H 0.4109 0.9705 0.3320 0.058 Uiso 1 1 calc R . .
H13C H 0.4628 1.0341 0.4133 0.058 Uiso 1 1 calc R . .
C15 C 0.81634(10) 1.06462(17) 0.55366(10) 0.0210(4) Uani 1 1 d . . .
C16 C 0.88844(13) 1.10127(19) 0.51669(13) 0.0372(5) Uani 1 1 d . . .
H16A H 0.9032 1.1915 0.5293 0.056 Uiso 1 1 calc R . .
H16B H 0.8730 1.0900 0.4579 0.056 Uiso 1 1 calc R . .
H16C H 0.9355 1.0459 0.5391 0.056 Uiso 1 1 calc R . .
C17 C 0.74680(13) 1.15896(19) 0.52127(13) 0.0369(5) Uani 1 1 d . . .
H17A H 0.7662 1.2473 0.5337 0.055 Uiso 1 1 calc R . .
H17B H 0.7005 1.1415 0.5468 0.055 Uiso 1 1 calc R . .
H17C H 0.7290 1.1486 0.4626 0.055 Uiso 1 1 calc R . .
C18 C 0.84193(14) 1.08456(19) 0.64504(12) 0.0346(5) Uani 1 1 d . . .
H18A H 0.8872 1.0260 0.6677 0.052 Uiso 1 1 calc R . .
H18B H 0.7951 1.0666 0.6696 0.052 Uiso 1 1 calc R . .
H18C H 0.8599 1.1739 0.6564 0.052 Uiso 1 1 calc R . .
C19 C 0.56567(12) 0.38382(19) 0.45874(12) 0.0311(4) Uani 1 1 d . . .
H19A H 0.6005 0.3105 0.4806 0.047 Uiso 1 1 calc R . .
H19B H 0.5084 0.3643 0.4597 0.047 Uiso 1 1 calc R . .
H19C H 0.5835 0.4604 0.4917 0.047 Uiso 1 1 calc R . .
C20 C 0.57282(11) 0.40919(16) 0.37159(11) 0.0217(4) Uani 1 1 d . . .
C21 C 0.52271(12) 0.52942(19) 0.34128(12) 0.0299(4) Uani 1 1 d . . .
H21A H 0.5480 0.6047 0.3718 0.045 Uiso 1 1 calc R . .
H21B H 0.4665 0.5189 0.3489 0.045 Uiso 1 1 calc R . .
H21C H 0.5214 0.5418 0.2837 0.045 Uiso 1 1 calc R . .
C22 C 0.54122(12) 0.29099(19) 0.32022(13) 0.0341(5) Uani 1 1 d . . .
H22A H 0.5628 0.2124 0.3507 0.041 Uiso 1 1 calc R . .
H22B H 0.4806 0.2885 0.3110 0.041 Uiso 1 1 calc R . .
C23 C 0.56551(12) 0.2891(2) 0.23888(12) 0.0369(5) Uani 1 1 d . . .
H23A H 0.5400 0.3630 0.2057 0.044 Uiso 1 1 calc R . .
H23B H 0.5457 0.2087 0.2096 0.044 Uiso 1 1 calc R . .
C24 C 0.65849(11) 0.29722(19) 0.25225(11) 0.0298(4) Uani 1 1 d . . .
H24A H 0.6740 0.2973 0.1991 0.036 Uiso 1 1 calc R . .
H24B H 0.6831 0.2198 0.2822 0.036 Uiso 1 1 calc R . .
C25 C 0.69375(11) 0.41749(17) 0.29929(10) 0.0227(4) Uani 1 1 d . . .
C26 C 0.78676(11) 0.4031(2) 0.32588(12) 0.0340(5) Uani 1 1 d . . .
H26A H 0.8101 0.4813 0.3542 0.051 Uiso 1 1 calc R . .
H26B H 0.8102 0.3897 0.2783 0.051 Uiso 1 1 calc R . .
H26C H 0.7997 0.3289 0.3622 0.051 Uiso 1 1 calc R . .
C27 C 0.67436(13) 0.5374(2) 0.24639(11) 0.0346(5) Uani 1 1 d . . .
H27A H 0.6151 0.5418 0.2237 0.052 Uiso 1 1 calc R . .
H27B H 0.7037 0.5331 0.2023 0.052 Uiso 1 1 calc R . .
H27C H 0.6918 0.6144 0.2792 0.052 Uiso 1 1 calc R . .
H2N H 0.6871(10) 0.3726(13) 0.4075(9) 0.019(5) Uiso 1 1 d D . .
H10A H 0.6852(11) 0.8043(18) 0.3732(11) 0.023(5) Uiso 1 1 d . . .
H10B H 0.7003(11) 0.9461(18) 0.3796(11) 0.022(5) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.0139(14) . ?
Zn1 C15 2.0363(18) . ?
Zn1 C10 2.0710(17) . ?
Zn1 Na1 2.9859(7) . ?
Na1 N1 2.3587(15) . ?
Na1 N2 2.4536(16) . ?
Na1 C10 2.700(2) . ?
Na1 H10A 2.292(18) . ?
N1 C7 1.477(2) . ?
N1 C1 1.478(2) . ?
N2 C20 1.504(2) . ?
N2 C25 1.505(2) . ?
N2 H2N 0.861(9) . ?
C1 C4 1.533(2) . ?
C1 C2 1.534(2) . ?
C1 C3 1.548(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.520(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.521(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.537(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C9 1.535(2) . ?
C7 C8 1.545(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.532(2) . ?
C10 H10A 0.949(19) . ?
C10 H10B 0.961(19) . ?
C11 C12 1.521(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.520(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 C16 1.521(2) . ?
C15 C17 1.526(3) . ?
C15 C18 1.528(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.530(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.527(2) . ?
C20 C22 1.530(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.519(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.520(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.528(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.526(3) . ?
C25 C27 1.527(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

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
N1 Zn1 C15 130.79(6) . . ?
N1 Zn1 C10 113.39(7) . . ?
C15 Zn1 C10 115.82(7) . . ?
N1 Zn1 Na1 51.98(4) . . ?
C15 Zn1 Na1 176.74(5) . . ?
C10 Zn1 Na1 61.42(5) . . ?
N1 Na1 N2 147.73(6) . . ?
N1 Na1 C10 84.61(5) . . ?
N2 Na1 C10 127.59(6) . . ?
N1 Na1 Zn1 42.27(4) . . ?
N2 Na1 Zn1 169.65(5) . . ?
C10 Na1 Zn1 42.35(4) . . ?
N1 Na1 H10A 101.7(5) . . ?
N2 Na1 H10A 109.7(5) . . ?
C10 Na1 H10A 19.8(5) . . ?
Zn1 Na1 H10A 60.0(5) . . ?
C7 N1 C1 116.52(13) . . ?
C7 N1 Zn1 118.30(10) . . ?
C1 N1 Zn1 113.33(10) . . ?
C7 N1 Na1 107.67(10) . . ?
C1 N1 Na1 110.50(10) . . ?
Zn1 N1 Na1 85.75(5) . . ?
C20 N2 C25 118.07(13) . . ?
C20 N2 Na1 115.41(10) . . ?
C25 N2 Na1 111.20(10) . . ?
C20 N2 H2N 104.2(12) . . ?
C25 N2 H2N 105.1(12) . . ?
Na1 N2 H2N 100.3(12) . . ?
N1 C1 C4 110.24(14) . . ?
N1 C1 C2 106.72(13) . . ?
C4 C1 C2 108.80(14) . . ?
N1 C1 C3 115.82(14) . . ?
C4 C1 C3 109.21(14) . . ?
C2 C1 C3 105.74(14) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C1 112.14(14) . . ?
C5 C4 H4A 109.2 . . ?
C1 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C1 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 C6 110.56(15) . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C5 C6 C7 112.42(14) . . ?
C5 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
N1 C7 C9 107.07(13) . . ?
N1 C7 C6 110.11(14) . . ?
C9 C7 C6 108.31(15) . . ?
N1 C7 C8 115.70(14) . . ?
C9 C7 C8 105.31(14) . . ?
C6 C7 C8 109.96(14) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 Zn1 110.30(11) . . ?
C11 C10 Na1 103.33(11) . . ?
Zn1 C10 Na1 76.23(6) . . ?
C11 C10 H10A 108.6(11) . . ?
Zn1 C10 H10A 122.8(11) . . ?
Na1 C10 H10A 55.1(11) . . ?
C11 C10 H10B 107.5(11) . . ?
Zn1 C10 H10B 103.5(11) . . ?
Na1 C10 H10B 146.9(11) . . ?
H10A C10 H10B 102.8(15) . . ?
C12 C11 C10 116.46(14) . . ?
C12 C11 H11A 108.2 . . ?
C10 C11 H11A 108.2 . . ?
C12 C11 H11B 108.2 . . ?
C10 C11 H11B 108.2 . . ?
H11A C11 H11B 107.3 . . ?
C13 C12 C11 112.22(14) . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C15 C17 107.40(16) . . ?
C16 C15 C18 108.22(16) . . ?
C17 C15 C18 107.45(16) . . ?
C16 C15 Zn1 108.82(12) . . ?
C17 C15 Zn1 108.52(12) . . ?
C18 C15 Zn1 116.11(12) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C21 110.67(14) . . ?
N2 C20 C22 111.71(14) . . ?
C21 C20 C22 111.63(15) . . ?
N2 C20 C19 105.60(14) . . ?
C21 C20 C19 108.22(15) . . ?
C22 C20 C19 108.74(15) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C20 113.54(16) . . ?
C23 C22 H22A 108.9 . . ?
C20 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C20 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 C24 109.26(16) . . ?
C22 C23 H23A 109.8 . . ?
C24 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
C24 C23 H23B 109.8 . . ?
H23A C23 H23B 108.3 . . ?
C23 C24 C25 112.76(15) . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
C25 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
N2 C25 C26 105.96(14) . . ?
N2 C25 C27 110.76(14) . . ?
C26 C25 C27 108.95(16) . . ?
N2 C25 C24 111.48(14) . . ?
C26 C25 C24 108.95(15) . . ?
C27 C25 C24 110.60(15) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
C15 Zn1 Na1 N1 148.8(9) . . . . ?
C10 Zn1 Na1 N1 -178.40(7) . . . . ?
N1 Zn1 Na1 N2 -166.7(3) . . . . ?
C15 Zn1 Na1 N2 -17.9(10) . . . . ?
C10 Zn1 Na1 N2 14.9(2) . . . . ?
N1 Zn1 Na1 C10 178.40(7) . . . . ?
C15 Zn1 Na1 C10 -32.8(9) . . . . ?
C15 Zn1 N1 C7 74.43(14) . . . . ?
C10 Zn1 N1 C7 -106.27(12) . . . . ?
Na1 Zn1 N1 C7 -107.80(12) . . . . ?
C15 Zn1 N1 C1 -67.25(13) . . . . ?
C10 Zn1 N1 C1 112.05(11) . . . . ?
Na1 Zn1 N1 C1 110.52(11) . . . . ?
C15 Zn1 N1 Na1 -177.77(7) . . . . ?
C10 Zn1 N1 Na1 1.53(7) . . . . ?
N2 Na1 N1 C7 -66.07(15) . . . . ?
C10 Na1 N1 C7 117.30(11) . . . . ?
Zn1 Na1 N1 C7 118.38(11) . . . . ?
N2 Na1 N1 C1 62.21(15) . . . . ?
C10 Na1 N1 C1 -114.43(11) . . . . ?
Zn1 Na1 N1 C1 -113.34(11) . . . . ?
N2 Na1 N1 Zn1 175.55(9) . . . . ?
C10 Na1 N1 Zn1 -1.08(5) . . . . ?
N1 Na1 N2 C20 115.74(13) . . . . ?
C10 Na1 N2 C20 -68.50(13) . . . . ?
Zn1 Na1 N2 C20 -81.1(3) . . . . ?
N1 Na1 N2 C25 -106.28(13) . . . . ?
C10 Na1 N2 C25 69.48(13) . . . . ?
Zn1 Na1 N2 C25 56.8(3) . . . . ?
C7 N1 C1 C4 53.13(18) . . . . ?
Zn1 N1 C1 C4 -164.47(11) . . . . ?
Na1 N1 C1 C4 -70.16(14) . . . . ?
C7 N1 C1 C2 171.13(14) . . . . ?
Zn1 N1 C1 C2 -46.47(15) . . . . ?
Na1 N1 C1 C2 47.85(15) . . . . ?
C7 N1 C1 C3 -71.49(19) . . . . ?
Zn1 N1 C1 C3 70.92(15) . . . . ?
Na1 N1 C1 C3 165.23(11) . . . . ?
N1 C1 C4 C5 -52.69(19) . . . . ?
C2 C1 C4 C5 -169.40(15) . . . . ?
C3 C1 C4 C5 75.63(18) . . . . ?
C1 C4 C5 C6 54.5(2) . . . . ?
C4 C5 C6 C7 -54.2(2) . . . . ?
C1 N1 C7 C9 -170.23(14) . . . . ?
Zn1 N1 C7 C9 49.29(17) . . . . ?
Na1 N1 C7 C9 -45.49(15) . . . . ?
C1 N1 C7 C6 -52.68(18) . . . . ?
Zn1 N1 C7 C6 166.83(11) . . . . ?
Na1 N1 C7 C6 72.05(14) . . . . ?
C1 N1 C7 C8 72.75(19) . . . . ?
Zn1 N1 C7 C8 -67.74(17) . . . . ?
Na1 N1 C7 C8 -162.51(12) . . . . ?
C5 C6 C7 N1 52.07(19) . . . . ?
C5 C6 C7 C9 168.84(14) . . . . ?
C5 C6 C7 C8 -76.57(18) . . . . ?
N1 Zn1 C10 C11 97.98(13) . . . . ?
C15 Zn1 C10 C11 -82.61(14) . . . . ?
Na1 Zn1 C10 C11 99.35(13) . . . . ?
N1 Zn1 C10 Na1 -1.37(6) . . . . ?
C15 Zn1 C10 Na1 178.04(6) . . . . ?
N1 Na1 C10 C11 -106.92(10) . . . . ?
N2 Na1 C10 C11 75.35(12) . . . . ?
Zn1 Na1 C10 C11 -108.00(11) . . . . ?
N1 Na1 C10 Zn1 1.08(5) . . . . ?
N2 Na1 C10 Zn1 -176.65(6) . . . . ?
Zn1 C10 C11 C12 167.18(13) . . . . ?
Na1 C10 C11 C12 -112.79(14) . . . . ?
C10 C11 C12 C13 -173.07(17) . . . . ?
N1 Zn1 C15 C16 89.07(14) . . . . ?
C10 Zn1 C15 C16 -90.21(14) . . . . ?
Na1 Zn1 C15 C16 -58.3(9) . . . . ?
N1 Zn1 C15 C17 -154.35(11) . . . . ?
C10 Zn1 C15 C17 26.36(15) . . . . ?
Na1 Zn1 C15 C17 58.3(9) . . . . ?
N1 Zn1 C15 C18 -33.27(17) . . . . ?
C10 Zn1 C15 C18 147.45(13) . . . . ?
Na1 Zn1 C15 C18 179(100) . . . . ?
C25 N2 C20 C21 -82.57(18) . . . . ?
Na1 N2 C20 C21 52.42(16) . . . . ?
C25 N2 C20 C22 42.5(2) . . . . ?
Na1 N2 C20 C22 177.47(12) . . . . ?
C25 N2 C20 C19 160.54(15) . . . . ?
Na1 N2 C20 C19 -64.48(15) . . . . ?
N2 C20 C22 C23 -48.6(2) . . . . ?
C21 C20 C22 C23 75.9(2) . . . . ?
C19 C20 C22 C23 -164.73(16) . . . . ?
C20 C22 C23 C24 56.8(2) . . . . ?
C22 C23 C24 C25 -57.9(2) . . . . ?
C20 N2 C25 C26 -162.20(15) . . . . ?
Na1 N2 C25 C26 61.05(15) . . . . ?
C20 N2 C25 C27 79.79(19) . . . . ?
Na1 N2 C25 C27 -56.95(16) . . . . ?
C20 N2 C25 C24 -43.8(2) . . . . ?
Na1 N2 C25 C24 179.44(11) . . . . ?
C23 C24 C25 N2 51.0(2) . . . . ?
C23 C24 C25 C26 167.60(17) . . . . ?
C23 C24 C25 C27 -72.7(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.052
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_new_JKcar1
_database_code_depnum_ccdc_archive 'CCDC 1434856'
_audit_update_record             
;
2015-11-02 deposited with the CCDC.
2015-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H52 N3 Na Zn'
_chemical_formula_weight         459.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   20.3535(4)
_cell_length_b                   12.3267(3)
_cell_length_c                   10.8623(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2725.26(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9087
_cell_measurement_theta_min      2.4937
_cell_measurement_theta_max      30.3164


_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_min  0.88844
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15899
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         30.40
_reflns_number_total             4022
_reflns_number_gt                3277
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    Shelxs
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  Shelxl-97

_refine_special_details          
;
Solution in Pna21 also had disorder of the TMEDA group, thus the 
higher symmetry solution was chosen and is presented here.

 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)+(0.0343P)²+0.2277P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4022
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0631
_refine_ls_wR_factor_gt          0.0600
_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         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na -0.27465(3) -0.2500 0.45874(6) 0.02047(14) Uani 1 2 d S . .
Zn1 Zn -0.396412(8) -0.2500 0.636544(17) 0.01772(6) Uani 1 2 d S . .
N1 N -0.39171(6) -0.2500 0.44950(12) 0.0182(3) Uani 1 2 d S . .
C4 C -0.30076(7) -0.2500 0.69952(15) 0.0211(3) Uani 1 2 d S . .
C5 C -0.28726(8) -0.2500 0.83776(15) 0.0212(3) Uani 1 2 d S . .
C6 C -0.21431(8) -0.2500 0.87143(17) 0.0306(4) Uani 1 2 d S A .
C7 C -0.20140(11) -0.2500 1.00867(19) 0.0490(6) Uani 1 2 d S . .
H7A H -0.1549 -0.2657 1.0238 0.074 Uiso 0.50 1 calc PR A .
H7B H -0.2286 -0.3056 1.0482 0.074 Uiso 0.50 1 calc PR . .
H7C H -0.2124 -0.1787 1.0428 0.074 Uiso 0.50 1 calc PR . .
C1 C -0.47350(7) -0.2500 0.75744(15) 0.0220(3) Uani 1 2 d S . .
C2 C -0.54325(8) -0.2500 0.70478(18) 0.0361(5) Uani 1 2 d S A .
H2A H -0.5750 -0.2565 0.7721 0.054 Uiso 0.50 1 calc PR . .
H2B H -0.5484 -0.3114 0.6483 0.054 Uiso 0.50 1 calc PR . .
H2C H -0.5510 -0.1821 0.6601 0.054 Uiso 0.50 1 calc PR . .
C3 C -0.46680(6) -0.34976(11) 0.83947(12) 0.0302(3) Uani 1 1 d . A .
H3A H -0.5009 -0.3483 0.9031 0.045 Uiso 1 1 calc R . .
H3B H -0.4234 -0.3497 0.8786 0.045 Uiso 1 1 calc R . .
H3C H -0.4717 -0.4154 0.7895 0.045 Uiso 1 1 calc R . .
C8 C -0.41130(6) -0.35153(11) 0.38833(12) 0.0276(3) Uani 1 1 d . . .
C11 C -0.48569(6) -0.37833(13) 0.39309(13) 0.0404(3) Uani 1 1 d . A .
H11A H -0.5020 -0.3679 0.4772 0.061 Uiso 1 1 calc R . .
H11B H -0.4926 -0.4539 0.3682 0.061 Uiso 1 1 calc R . .
H11C H -0.5095 -0.3301 0.3369 0.061 Uiso 1 1 calc R . .
C12 C -0.37658(6) -0.44414(10) 0.45607(14) 0.0362(3) Uani 1 1 d . A .
H12A H -0.3290 -0.4323 0.4538 0.054 Uiso 1 1 calc R . .
H12B H -0.3871 -0.5132 0.4160 0.054 Uiso 1 1 calc R . .
H12C H -0.3914 -0.4462 0.5418 0.054 Uiso 1 1 calc R . .
C9 C -0.38842(6) -0.35150(14) 0.25304(13) 0.0443(4) Uani 1 1 d . A .
H9A H -0.3399 -0.3570 0.2506 0.053 Uiso 1 1 calc R . .
H9B H -0.4066 -0.4161 0.2110 0.053 Uiso 1 1 calc R . .
C10 C -0.40968(11) -0.2500 0.1839(2) 0.0596(8) Uani 1 2 d S . .
H10A H -0.3898 -0.2500 0.1007 0.072 Uiso 1 2 calc SR A .
H10B H -0.4581 -0.2500 0.1743 0.072 Uiso 1 2 calc SR . .
N2A N -0.1847(5) -0.3768(9) 0.3947(6) 0.0209(11) Uani 0.50 1 d P A -1
C13A C -0.1643(5) -0.4296(7) 0.5106(11) 0.0333(17) Uani 0.50 1 d P A -1
H13A H -0.1992 -0.4785 0.5388 0.050 Uiso 0.50 1 calc PR A -1
H13B H -0.1563 -0.3741 0.5734 0.050 Uiso 0.50 1 calc PR A -1
H13C H -0.1240 -0.4712 0.4965 0.050 Uiso 0.50 1 calc PR A -1
C14A C -0.1990(4) -0.4540(7) 0.2991(9) 0.0328(13) Uani 0.50 1 d P A -1
H14A H -0.2164 -0.4159 0.2269 0.049 Uiso 0.50 1 calc PR A -1
H14B H -0.2317 -0.5062 0.3288 0.049 Uiso 0.50 1 calc PR A -1
H14C H -0.1587 -0.4925 0.2764 0.049 Uiso 0.50 1 calc PR A -1
C15A C -0.13144(12) -0.3015(2) 0.3517(3) 0.0316(6) Uani 0.50 1 d P A -1
H15A H -0.0893 -0.3417 0.3506 0.038 Uiso 0.50 1 calc PR A -1
H15B H -0.1412 -0.2792 0.2661 0.038 Uiso 0.50 1 calc PR A -1
N2B N -0.1798(5) -0.1303(9) 0.4282(6) 0.0227(11) Uani 0.50 1 d P A -1
C13B C -0.1726(6) -0.0445(8) 0.5215(11) 0.0364(17) Uani 0.50 1 d P A -1
H13D H -0.1685 -0.0775 0.6032 0.055 Uiso 0.50 1 calc PR A -1
H13E H -0.2112 0.0029 0.5197 0.055 Uiso 0.50 1 calc PR A -1
H13F H -0.1331 -0.0017 0.5038 0.055 Uiso 0.50 1 calc PR A -1
C14B C -0.1855(4) -0.0713(6) 0.3099(9) 0.0347(15) Uani 0.50 1 d P A -1
H14D H -0.1462 -0.0269 0.2970 0.052 Uiso 0.50 1 calc PR A -1
H14E H -0.2244 -0.0244 0.3119 0.052 Uiso 0.50 1 calc PR A -1
H14F H -0.1898 -0.1236 0.2424 0.052 Uiso 0.50 1 calc PR A -1
C15B C -0.12294(12) -0.2015(2) 0.4286(3) 0.0316(6) Uani 0.50 1 d P A -1
H15C H -0.1135 -0.2235 0.5145 0.038 Uiso 0.50 1 calc PR A -1
H15D H -0.0844 -0.1607 0.3979 0.038 Uiso 0.50 1 calc PR A -1
H5 H -0.3085(6) -0.1901(10) 0.8765(11) 0.024(3) Uiso 1 1 d . . .
H4 H -0.2782(6) -0.1842(11) 0.6640(12) 0.030(4) Uiso 1 1 d . . .
H6 H -0.1938(7) -0.1861(11) 0.8315(13) 0.037(4) Uiso 1 1 d . . .


_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
Na1 N1 2.3846(13) . ?
Na1 N2B 2.452(11) . ?
Na1 N2B 2.452(11) 7 ?
Na1 N2A 2.505(10) 7 ?
Na1 N2A 2.505(10) . ?
Na1 C4 2.6689(18) . ?
Na1 Zn1 3.1419(6) . ?
Na1 H4 2.374(13) . ?
Zn1 N1 2.0340(13) . ?
Zn1 C1 2.0461(15) . ?
Zn1 C4 2.0635(15) . ?
N1 C8 1.4720(14) . ?
N1 C8 1.4720(14) 7 ?
C4 C5 1.527(2) . ?
C4 H4 1.009(13) . ?
C5 C6 1.529(2) . ?
C5 H5 0.953(13) . ?
C6 C7 1.514(3) . ?
C6 H6 0.991(14) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C1 C3 1.5247(16) 7 ?
C1 C3 1.5247(15) . ?
C1 C2 1.531(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C8 C12 1.5310(19) . ?
C8 C9 1.5415(18) . ?
C8 C11 1.5506(16) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C9 C10 1.522(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C9 1.522(2) 7 ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N2A C14A 1.439(10) . ?
N2A C13A 1.476(14) . ?
N2A C15A 1.503(11) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A C15B 1.498(4) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
N2B C15B 1.453(11) . ?
N2B C13B 1.472(16) . ?
N2B C14B 1.481(10) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?

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
N1 Na1 N2B 141.3(2) . . ?
N1 Na1 N2B 141.3(2) . 7 ?
N2B Na1 N2B 74.0(5) . 7 ?
N1 Na1 N2A 135.90(19) . 7 ?
N2B Na1 N2A 8.9(2) . 7 ?
N2B Na1 N2A 76.30(8) 7 7 ?
N1 Na1 N2A 135.90(19) . . ?
N2B Na1 N2A 76.30(8) . . ?
N2B Na1 N2A 8.9(2) 7 . ?
N2A Na1 N2A 77.2(5) 7 . ?
N1 Na1 C4 80.93(5) . . ?
N2B Na1 C4 106.81(18) . . ?
N2B Na1 C4 106.81(18) 7 . ?
N2A Na1 C4 114.66(18) 7 . ?
N2A Na1 C4 114.66(18) . . ?
N1 Na1 Zn1 40.34(3) . . ?
N2B Na1 Zn1 134.7(3) . . ?
N2B Na1 Zn1 134.7(3) 7 . ?
N2A Na1 Zn1 138.3(2) 7 . ?
N2A Na1 Zn1 138.3(2) . . ?
C4 Na1 Zn1 40.59(3) . . ?
N1 Na1 H4 90.5(3) . . ?
N2B Na1 H4 86.9(4) . . ?
N2B Na1 H4 110.9(3) 7 . ?
N2A Na1 H4 94.0(4) 7 . ?
N2A Na1 H4 119.7(3) . . ?
C4 Na1 H4 22.1(3) . . ?
Zn1 Na1 H4 53.0(3) . . ?
N1 Zn1 C1 132.62(6) . . ?
N1 Zn1 C4 106.66(6) . . ?
C1 Zn1 C4 120.71(6) . . ?
N1 Zn1 Na1 49.37(4) . . ?
C1 Zn1 Na1 178.00(5) . . ?
C4 Zn1 Na1 57.29(5) . . ?
C8 N1 C8 116.47(13) . 7 ?
C8 N1 Zn1 115.99(7) . . ?
C8 N1 Zn1 115.99(7) 7 . ?
C8 N1 Na1 106.84(7) . . ?
C8 N1 Na1 106.84(7) 7 . ?
Zn1 N1 Na1 90.28(5) . . ?
C5 C4 Zn1 119.73(11) . . ?
C5 C4 Na1 158.15(11) . . ?
Zn1 C4 Na1 82.12(5) . . ?
C5 C4 H4 107.1(8) . . ?
Zn1 C4 H4 107.6(8) . . ?
Na1 C4 H4 62.3(8) . . ?
C4 C5 C6 114.21(14) . . ?
C4 C5 H5 110.7(8) . . ?
C6 C5 H5 109.5(8) . . ?
C7 C6 C5 113.83(16) . . ?
C7 C6 H6 111.0(9) . . ?
C5 C6 H6 107.7(8) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C1 C3 107.52(14) 7 . ?
C3 C1 C2 107.55(9) 7 . ?
C3 C1 C2 107.55(9) . . ?
C3 C1 Zn1 107.84(7) 7 . ?
C3 C1 Zn1 107.84(7) . . ?
C2 C1 Zn1 118.12(11) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C8 C12 106.98(9) . . ?
N1 C8 C9 110.38(11) . . ?
C12 C8 C9 108.59(11) . . ?
N1 C8 C11 115.51(11) . . ?
C12 C8 C11 106.01(11) . . ?
C9 C8 C11 109.08(10) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C9 C8 112.64(14) . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 C9 110.55(17) 7 . ?
C9 C10 H10A 109.5 7 . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 7 . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C14A N2A C13A 112.4(9) . . ?
C14A N2A C15A 109.3(6) . . ?
C13A N2A C15A 109.5(6) . . ?
C14A N2A Na1 117.8(6) . . ?
C13A N2A Na1 104.1(6) . . ?
C15A N2A Na1 103.2(5) . . ?
C15B C15A N2A 114.7(3) . . ?
C15B C15A H15A 108.6 . . ?
N2A C15A H15A 108.6 . . ?
C15B C15A H15B 108.6 . . ?
N2A C15A H15B 108.6 . . ?
H15A C15A H15B 107.6 . . ?
C15B N2B C13B 110.6(6) . . ?
C15B N2B C14B 111.2(8) . . ?
C13B N2B C14B 104.6(9) . . ?
C15B N2B Na1 105.2(6) . . ?
C13B N2B Na1 114.7(7) . . ?
C14B N2B Na1 110.5(6) . . ?
N2B C15B C15A 113.8(4) . . ?
N2B C15B H15C 108.8 . . ?
C15A C15B H15C 108.8 . . ?
N2B C15B H15D 108.8 . . ?
C15A C15B H15D 108.8 . . ?
H15C C15B H15D 107.7 . . ?

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
N2B Na1 Zn1 N1 122.1(2) . . . . ?
N2B Na1 Zn1 N1 -122.1(2) 7 . . . ?
N2A Na1 Zn1 N1 110.25(19) 7 . . . ?
N2A Na1 Zn1 N1 -110.25(19) . . . . ?
C4 Na1 Zn1 N1 180.0 . . . . ?
N1 Na1 Zn1 C1 180.000(4) . . . . ?
N2B Na1 Zn1 C1 -57.9(2) . . . . ?
N2B Na1 Zn1 C1 57.9(2) 7 . . . ?
N2A Na1 Zn1 C1 -69.75(19) 7 . . . ?
N2A Na1 Zn1 C1 69.75(19) . . . . ?
C4 Na1 Zn1 C1 0.000(4) . . . . ?
N1 Na1 Zn1 C4 180.0 . . . . ?
N2B Na1 Zn1 C4 -57.9(2) . . . . ?
N2B Na1 Zn1 C4 57.9(2) 7 . . . ?
N2A Na1 Zn1 C4 -69.75(19) 7 . . . ?
N2A Na1 Zn1 C4 69.75(19) . . . . ?
C1 Zn1 N1 C8 -71.06(8) . . . . ?
C4 Zn1 N1 C8 108.94(8) . . . . ?
Na1 Zn1 N1 C8 108.94(8) . . . . ?
C1 Zn1 N1 C8 71.06(8) . . . 7 ?
C4 Zn1 N1 C8 -108.94(8) . . . 7 ?
Na1 Zn1 N1 C8 -108.94(8) . . . 7 ?
C1 Zn1 N1 Na1 180.0 . . . . ?
C4 Zn1 N1 Na1 0.0 . . . . ?
N2B Na1 N1 C8 137.1(3) . . . . ?
N2B Na1 N1 C8 -11.7(3) 7 . . . ?
N2A Na1 N1 C8 126.4(3) 7 . . . ?
N2A Na1 N1 C8 -1.1(3) . . . . ?
C4 Na1 N1 C8 -117.34(8) . . . . ?
Zn1 Na1 N1 C8 -117.34(8) . . . . ?
N2B Na1 N1 C8 11.7(3) . . . 7 ?
N2B Na1 N1 C8 -137.1(3) 7 . . 7 ?
N2A Na1 N1 C8 1.1(3) 7 . . 7 ?
N2A Na1 N1 C8 -126.4(3) . . . 7 ?
C4 Na1 N1 C8 117.34(8) . . . 7 ?
Zn1 Na1 N1 C8 117.34(8) . . . 7 ?
N2B Na1 N1 Zn1 -105.6(3) . . . . ?
N2B Na1 N1 Zn1 105.6(3) 7 . . . ?
N2A Na1 N1 Zn1 -116.3(3) 7 . . . ?
N2A Na1 N1 Zn1 116.3(3) . . . . ?
C4 Na1 N1 Zn1 0.0 . . . . ?
N1 Zn1 C4 C5 180.0 . . . . ?
C1 Zn1 C4 C5 0.0 . . . . ?
Na1 Zn1 C4 C5 180.0 . . . . ?
N1 Zn1 C4 Na1 0.0 . . . . ?
C1 Zn1 C4 Na1 180.0 . . . . ?
N1 Na1 C4 C5 180.0 . . . . ?
N2B Na1 C4 C5 -39.0(3) . . . . ?
N2B Na1 C4 C5 39.0(3) 7 . . . ?
N2A Na1 C4 C5 -43.4(2) 7 . . . ?
N2A Na1 C4 C5 43.4(2) . . . . ?
Zn1 Na1 C4 C5 180.0 . . . . ?
N1 Na1 C4 Zn1 0.0 . . . . ?
N2B Na1 C4 Zn1 141.0(3) . . . . ?
N2B Na1 C4 Zn1 -141.0(3) 7 . . . ?
N2A Na1 C4 Zn1 136.6(2) 7 . . . ?
N2A Na1 C4 Zn1 -136.6(2) . . . . ?
Zn1 C4 C5 C6 180.0 . . . . ?
Na1 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 180.0 . . . . ?
N1 Zn1 C1 C3 -122.08(8) . . . 7 ?
C4 Zn1 C1 C3 57.92(8) . . . 7 ?
Na1 Zn1 C1 C3 57.92(8) . . . 7 ?
N1 Zn1 C1 C3 122.08(8) . . . . ?
C4 Zn1 C1 C3 -57.92(8) . . . . ?
Na1 Zn1 C1 C3 -57.92(8) . . . . ?
N1 Zn1 C1 C2 0.0 . . . . ?
C4 Zn1 C1 C2 180.0 . . . . ?
Na1 Zn1 C1 C2 180.000(4) . . . . ?
C8 N1 C8 C12 171.07(9) 7 . . . ?
Zn1 N1 C8 C12 -47.00(12) . . . . ?
Na1 N1 C8 C12 51.81(11) . . . . ?
C8 N1 C8 C9 53.09(16) 7 . . . ?
Zn1 N1 C8 C9 -164.98(8) . . . . ?
Na1 N1 C8 C9 -66.16(11) . . . . ?
C8 N1 C8 C11 -71.21(17) 7 . . . ?
Zn1 N1 C8 C11 70.72(13) . . . . ?
Na1 N1 C8 C11 169.53(10) . . . . ?
N1 C8 C9 C10 -51.97(15) . . . . ?
C12 C8 C9 C10 -168.95(12) . . . . ?
C11 C8 C9 C10 75.95(16) . . . . ?
C8 C9 C10 C9 53.0(2) . . . 7 ?
N1 Na1 N2A C14A 23.1(9) . . . . ?
N2B Na1 N2A C14A -131.5(8) . . . . ?
N2B Na1 N2A C14A 155(4) 7 . . . ?
N2A Na1 N2A C14A -122.4(7) 7 . . . ?
C4 Na1 N2A C14A 126.1(7) . . . . ?
Zn1 Na1 N2A C14A 83.9(7) . . . . ?
N1 Na1 N2A C13A -102.1(5) . . . . ?
N2B Na1 N2A C13A 103.3(5) . . . . ?
N2B Na1 N2A C13A 29(3) 7 . . . ?
N2A Na1 N2A C13A 112.3(6) 7 . . . ?
C4 Na1 N2A C13A 0.8(6) . . . . ?
Zn1 Na1 N2A C13A -41.4(6) . . . . ?
N1 Na1 N2A C15A 143.5(2) . . . . ?
N2B Na1 N2A C15A -11.1(2) . . . . ?
N2B Na1 N2A C15A -85(3) 7 . . . ?
N2A Na1 N2A C15A -2.0(4) 7 . . . ?
C4 Na1 N2A C15A -113.5(3) . . . . ?
Zn1 Na1 N2A C15A -155.7(2) . . . . ?
C14A N2A C15A C15B 165.9(6) . . . . ?
C13A N2A C15A C15B -70.5(8) . . . . ?
Na1 N2A C15A C15B 39.9(4) . . . . ?
N1 Na1 N2B C15B -168.52(18) . . . . ?
N2B Na1 N2B C15B -8.2(5) 7 . . . ?
N2A Na1 N2B C15B -112(4) 7 . . . ?
N2A Na1 N2B C15B -17.1(3) . . . . ?
C4 Na1 N2B C15B 95.0(4) . . . . ?
Zn1 Na1 N2B C15B 130.1(4) . . . . ?
N1 Na1 N2B C13B 69.6(6) . . . . ?
N2B Na1 N2B C13B -130.0(6) 7 . . . ?
N2A Na1 N2B C13B 126(4) 7 . . . ?
N2A Na1 N2B C13B -138.9(6) . . . . ?
C4 Na1 N2B C13B -26.9(6) . . . . ?
Zn1 Na1 N2B C13B 8.3(7) . . . . ?
N1 Na1 N2B C14B -48.4(9) . . . . ?
N2B Na1 N2B C14B 112.0(6) 7 . . . ?
N2A Na1 N2B C14B 8(3) 7 . . . ?
N2A Na1 N2B C14B 103.1(8) . . . . ?
C4 Na1 N2B C14B -144.9(6) . . . . ?
Zn1 Na1 N2B C14B -109.7(6) . . . . ?
C13B N2B C15B C15A 170.2(7) . . . . ?
C14B N2B C15B C15A -74.0(8) . . . . ?
Na1 N2B C15B C15A 45.7(4) . . . . ?
N2A C15A C15B N2B -63.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.937
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.044
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_narzntbu2b
_database_code_depnum_ccdc_archive 'CCDC 1434857'
_audit_update_record             
;
2015-11-02 deposited with the CCDC.
2015-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H54 N3 Na Si Zn'
_chemical_formula_weight         489.14

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.7214(6)
_cell_length_b                   11.3849(5)
_cell_length_c                   14.4618(10)
_cell_angle_alpha                67.460(5)
_cell_angle_beta                 73.938(5)
_cell_angle_gamma                64.719(5)
_cell_volume                     1460.69(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    12396
_cell_measurement_theta_min      2.9332
_cell_measurement_theta_max      28.3543


_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             536
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_min  0.94499
_exptl_absorpt_correction_T_max  1.00000
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29718
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         27.00
_reflns_number_total             6281
_reflns_number_gt                5259
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  SHELXL

_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)+(0.0535P)²+1.0459P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6281
_refine_ls_number_parameters     317
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1122
_refine_ls_wR_factor_gt          0.1041
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.45040(3) 0.16164(3) 0.23566(2) 0.02516(10) Uani 1 1 d . B .
Na1 Na 0.67494(10) 0.25764(10) 0.26774(8) 0.0300(2) Uani 1 1 d . . .
Si1 Si 0.21984(7) 0.45617(7) 0.30020(6) 0.03334(18) Uani 1 1 d . . .
N1 N 0.6627(2) 0.0854(2) 0.22015(16) 0.0279(4) Uani 1 1 d . B .
N2 N 0.7098(2) 0.2933(2) 0.41553(16) 0.0341(5) Uani 1 1 d . B .
N3 N 0.7411(3) 0.4606(2) 0.19290(17) 0.0413(6) Uani 1 1 d D B .
C1 C 0.7288(3) -0.0427(2) 0.2975(2) 0.0309(6) Uani 1 1 d D B .
C2 C 0.6444(3) -0.0303(3) 0.3998(2) 0.0466(8) Uani 1 1 d . . .
H2A H 0.6451 0.0488 0.4113 0.070 Uiso 1 1 calc R B .
H2B H 0.6858 -0.1132 0.4535 0.070 Uiso 1 1 calc R . .
H2C H 0.5483 -0.0187 0.4003 0.070 Uiso 1 1 calc R . .
C3 C 0.8847(3) 0.0875(4) 0.1094(3) 0.0614(11) Uani 1 1 d . . .
H3A H 0.8859 0.1651 0.1242 0.074 Uiso 1 1 calc R A 1
H3B H 0.9350 0.0878 0.0407 0.074 Uiso 1 1 calc R A 1
C4 C 0.7244(5) -0.1775(4) 0.2956(4) 0.0396(10) Uani 0.785(4) 1 d P B 1
H4A H 0.6293 -0.1628 0.2902 0.059 Uiso 0.785(4) 1 calc PR B 1
H4B H 0.7533 -0.2504 0.3580 0.059 Uiso 0.785(4) 1 calc PR B 1
H4C H 0.7876 -0.2035 0.2374 0.059 Uiso 0.785(4) 1 calc PR B 1
C6 C 0.8783(3) -0.0627(3) 0.3003(2) 0.0405(7) Uani 1 1 d . . .
H6A H 0.9225 -0.1523 0.3488 0.049 Uiso 1 1 calc R B 1
H6B H 0.8784 0.0094 0.3225 0.049 Uiso 1 1 calc R B 1
C7 C 0.7334(3) 0.1029(3) 0.1144(2) 0.0329(6) Uani 1 1 d D B .
C8 C 0.734(3) 0.0050(6) 0.0643(16) 0.0431(11) Uani 0.785(4) 1 d P B 1
H8A H 0.7958 -0.0877 0.0951 0.065 Uiso 0.785(4) 1 calc PR B 1
H8B H 0.7660 0.0346 -0.0082 0.065 Uiso 0.785(4) 1 calc PR B 1
H8C H 0.6389 0.0060 0.0741 0.065 Uiso 0.785(4) 1 calc PR B 1
C9 C 0.6540(3) 0.2451(3) 0.0522(2) 0.0482(8) Uani 1 1 d . . .
H9A H 0.5582 0.2539 0.0546 0.072 Uiso 1 1 calc R B .
H9B H 0.6993 0.2615 -0.0179 0.072 Uiso 1 1 calc R . .
H9C H 0.6529 0.3120 0.0797 0.072 Uiso 1 1 calc R . .
C10 C 0.3214(3) 0.0956(2) 0.20427(19) 0.0280(5) Uani 1 1 d . . .
C11 C 0.1846(3) 0.1236(3) 0.2755(2) 0.0393(6) Uani 1 1 d . B .
H11A H 0.1429 0.2210 0.2695 0.059 Uiso 1 1 calc R . .
H11B H 0.2025 0.0703 0.3452 0.059 Uiso 1 1 calc R . .
H11C H 0.1205 0.0975 0.2575 0.059 Uiso 1 1 calc R . .
C12 C 0.2882(3) 0.1791(3) 0.0966(2) 0.0392(6) Uani 1 1 d . B .
H12A H 0.2168 0.1580 0.0829 0.059 Uiso 1 1 calc R . .
H12B H 0.3727 0.1563 0.0486 0.059 Uiso 1 1 calc R . .
H12C H 0.2538 0.2765 0.0894 0.059 Uiso 1 1 calc R . .
C13 C 0.3777(3) -0.0557(3) 0.2110(2) 0.0395(7) Uani 1 1 d . B .
H13A H 0.3992 -0.1122 0.2795 0.059 Uiso 1 1 calc R . .
H13B H 0.4625 -0.0754 0.1626 0.059 Uiso 1 1 calc R . .
H13C H 0.3074 -0.0761 0.1951 0.059 Uiso 1 1 calc R . .
C14 C 0.2254(3) 0.6045(3) 0.3249(3) 0.0556(9) Uani 1 1 d . B .
H14A H 0.2765 0.5707 0.3821 0.083 Uiso 1 1 calc R . .
H14B H 0.1302 0.6652 0.3407 0.083 Uiso 1 1 calc R . .
H14C H 0.2723 0.6548 0.2647 0.083 Uiso 1 1 calc R . .
C15 C 0.1090(3) 0.3821(3) 0.4123(2) 0.0498(8) Uani 1 1 d . B .
H15A H 0.1104 0.2981 0.4073 0.075 Uiso 1 1 calc R . .
H15B H 0.0132 0.4480 0.4142 0.075 Uiso 1 1 calc R . .
H15C H 0.1454 0.3615 0.4741 0.075 Uiso 1 1 calc R . .
C16 C 0.1341(3) 0.5280(3) 0.1847(2) 0.0452(7) Uani 1 1 d . B .
H16A H 0.1919 0.5689 0.1269 0.068 Uiso 1 1 calc R . .
H16B H 0.0426 0.5980 0.1947 0.068 Uiso 1 1 calc R . .
H16C H 0.1227 0.4550 0.1717 0.068 Uiso 1 1 calc R . .
C17 C 0.3952(3) 0.3310(3) 0.2801(2) 0.0318(6) Uani 1 1 d . B .
H17A H 0.430(3) 0.305(3) 0.340(2) 0.038 Uiso 1 1 d . . .
H17B H 0.442(3) 0.389(3) 0.238(2) 0.038 Uiso 1 1 d . . .
C18 C 0.5915(3) 0.2954(4) 0.4961(2) 0.0486(8) Uani 1 1 d . . .
H18A H 0.5834 0.2054 0.5233 0.073 Uiso 1 1 calc R B .
H18B H 0.5058 0.3639 0.4688 0.073 Uiso 1 1 calc R . .
H18C H 0.6060 0.3182 0.5501 0.073 Uiso 1 1 calc R . .
C19 C 0.8359(3) 0.1902(3) 0.4576(2) 0.0441(7) Uani 1 1 d . . .
H19A H 0.9159 0.1871 0.4043 0.066 Uiso 1 1 calc R B .
H19B H 0.8262 0.1008 0.4852 0.066 Uiso 1 1 calc R . .
H19C H 0.8502 0.2133 0.5116 0.066 Uiso 1 1 calc R . .
C20 C 0.7090(5) 0.4339(4) 0.3775(3) 0.0357(9) Uani 0.785(4) 1 d P B 1
H20A H 0.7424 0.4496 0.4275 0.043 Uiso 0.785(4) 1 calc PR B 1
H20B H 0.6124 0.4991 0.3701 0.043 Uiso 0.785(4) 1 calc PR B 1
C21 C 0.7995(4) 0.4602(3) 0.2776(3) 0.0330(7) Uani 0.785(4) 1 d P B 1
H21A H 0.8937 0.3889 0.2832 0.040 Uiso 0.785(4) 1 calc PR B 1
H21B H 0.8084 0.5494 0.2606 0.040 Uiso 0.785(4) 1 calc PR B 1
C22 C 0.6226(7) 0.5820(6) 0.1636(5) 0.0570(17) Uani 0.785(4) 1 d P B 1
H22A H 0.6488 0.6620 0.1422 0.086 Uiso 0.785(4) 1 calc PR B 1
H22B H 0.5482 0.5866 0.2210 0.086 Uiso 0.785(4) 1 calc PR B 1
H22C H 0.5897 0.5802 0.1075 0.086 Uiso 0.785(4) 1 calc PR B 1
C23 C 0.8535(14) 0.453(2) 0.1110(11) 0.0436(16) Uani 0.785(4) 1 d P B 1
H23A H 0.8260 0.4454 0.0550 0.065 Uiso 0.785(4) 1 calc PR B 1
H23B H 0.9357 0.3734 0.1339 0.065 Uiso 0.785(4) 1 calc PR B 1
H23C H 0.8754 0.5361 0.0881 0.065 Uiso 0.785(4) 1 calc PR B 1
C5 C 0.9614(4) -0.0557(4) 0.1921(3) 0.0445(10) Uani 0.785(4) 1 d P B 1
H5A H 0.9685 -0.1332 0.1730 0.053 Uiso 0.785(4) 1 calc PR B 1
H5B H 1.0569 -0.0633 0.1921 0.053 Uiso 0.785(4) 1 calc PR B 1
C5A C 0.8294(13) -0.1433(11) 0.1403(8) 0.031(3) Uani 0.215(4) 1 d PD B 2
H5A1 H 0.9262 -0.1494 0.1338 0.038 Uiso 0.215(4) 1 calc PR B 2
H5A2 H 0.8319 -0.2188 0.1208 0.038 Uiso 0.215(4) 1 calc PR B 2
C4A C 0.7583(17) -0.1533(13) 0.2493(9) 0.042(4) Uani 0.215(4) 1 d PD B 2
H4A1 H 0.8157 -0.2410 0.2930 0.050 Uiso 0.215(4) 1 calc PR B 2
H4A2 H 0.6679 -0.1608 0.2541 0.050 Uiso 0.215(4) 1 calc PR B 2
C8A C 0.745(12) -0.0057(16) 0.072(6) 0.0431(11) Uani 0.215(4) 1 d PD B 2
H8A1 H 0.7936 0.0097 0.0014 0.052 Uiso 0.215(4) 1 calc PR B 2
H8A2 H 0.6518 -0.0032 0.0717 0.052 Uiso 0.215(4) 1 calc PR B 2
C21A C 0.6892(12) 0.5160(11) 0.2797(7) 0.0330(7) Uani 0.215(4) 1 d PD B 2
H21C H 0.5889 0.5323 0.3020 0.040 Uiso 0.215(4) 1 calc PR B 2
H21D H 0.7045 0.6023 0.2623 0.040 Uiso 0.215(4) 1 calc PR B 2
C22A C 0.621(3) 0.566(3) 0.136(2) 0.0570(17) Uani 0.215(4) 1 d PD B 2
H22D H 0.6307 0.6555 0.1112 0.086 Uiso 0.215(4) 1 calc PR B 2
H22E H 0.5329 0.5719 0.1818 0.086 Uiso 0.215(4) 1 calc PR B 2
H22F H 0.6203 0.5405 0.0791 0.086 Uiso 0.215(4) 1 calc PR B 2
C20A C 0.7768(16) 0.4032(14) 0.3606(11) 0.0357(9) Uani 0.215(4) 1 d PD B 2
H20C H 0.7816 0.4417 0.4098 0.043 Uiso 0.215(4) 1 calc PR B 2
H20D H 0.8728 0.3615 0.3291 0.043 Uiso 0.215(4) 1 calc PR B 2
C23A C 0.858(5) 0.464(8) 0.110(4) 0.0436(16) Uani 0.215(4) 1 d PD B 2
H23D H 0.8136 0.5210 0.0487 0.065 Uiso 0.215(4) 1 d PR B 2
H23E H 0.9039 0.3694 0.1089 0.065 Uiso 0.215(4) 1 d PR B 2
H23F H 0.9275 0.4973 0.1123 0.065 Uiso 0.215(4) 1 d PR B 2
H3C H 0.9356 -0.0023 0.1500 0.052 Uiso 0.215(4) 1 d P B 2
H6C H 0.9340 -0.0677 0.2355 0.052 Uiso 0.215(4) 1 d P B 2


_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 N1 2.041(2) . ?
Zn1 C10 2.045(2) . ?
Zn1 C17 2.060(3) . ?
Zn1 Na1 3.2340(10) . ?
Na1 N1 2.375(2) . ?
Na1 N3 2.464(2) . ?
Na1 N2 2.472(2) . ?
Na1 C17 2.721(3) . ?
Na1 C21A 3.082(10) . ?
Na1 C1 3.088(3) . ?
Na1 C7 3.114(3) . ?
Na1 H17A 2.45(3) . ?
Na1 H17B 2.36(3) . ?
Si1 C17 1.838(3) . ?
Si1 C16 1.861(3) . ?
Si1 C15 1.868(3) . ?
Si1 C14 1.882(3) . ?
N1 C1 1.478(3) . ?
N1 C7 1.485(3) . ?
N2 C19 1.459(4) . ?
N2 C18 1.465(4) . ?
N2 C20 1.476(4) . ?
N2 C20A 1.550(15) . ?
N3 C22 1.433(6) . ?
N3 C23 1.436(6) . ?
N3 C23A 1.480(10) . ?
N3 C21A 1.484(8) . ?
N3 C22A 1.514(10) . ?
N3 C21 1.519(4) . ?
C1 C6 1.529(4) . ?
C1 C2 1.530(4) . ?
C1 C4A 1.543(9) . ?
C1 C4 1.566(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C7 1.540(4) . ?
C3 C5 1.634(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 H3C 0.964(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 C5 1.562(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 H6C 0.969(3) . ?
C7 C9 1.511(4) . ?
C7 C8A 1.529(10) . ?
C7 C8 1.544(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.527(4) . ?
C10 C12 1.529(4) . ?
C10 C13 1.535(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.93(3) . ?
C17 H17B 0.94(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.504(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 H23D 0.9940 . ?
C23 H23E 0.8817 . ?
C23 H23F 1.1115 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 H3C 0.694(4) . ?
C5 H6C 0.605(4) . ?
C5A C8A 1.532(10) . ?
C5A C4A 1.533(9) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C21A C20A 1.526(9) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?

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
N1 Zn1 C10 128.47(9) . . ?
N1 Zn1 C17 103.91(9) . . ?
C10 Zn1 C17 127.47(10) . . ?
N1 Zn1 Na1 47.12(6) . . ?
C10 Zn1 Na1 174.63(7) . . ?
C17 Zn1 Na1 56.79(7) . . ?
N1 Na1 N3 140.18(9) . . ?
N1 Na1 N2 140.26(8) . . ?
N3 Na1 N2 76.57(8) . . ?
N1 Na1 C17 78.32(8) . . ?
N3 Na1 C17 110.55(9) . . ?
N2 Na1 C17 105.80(9) . . ?
N1 Na1 C21A 167.38(19) . . ?
N3 Na1 C21A 28.35(18) . . ?
N2 Na1 C21A 52.27(18) . . ?
C17 Na1 C21A 100.8(2) . . ?
N1 Na1 C1 27.66(7) . . ?
N3 Na1 C1 151.90(9) . . ?
N2 Na1 C1 113.54(8) . . ?
C17 Na1 C1 92.39(8) . . ?
C21A Na1 C1 162.8(2) . . ?
N1 Na1 C7 27.41(7) . . ?
N3 Na1 C7 113.00(8) . . ?
N2 Na1 C7 156.16(8) . . ?
C17 Na1 C7 91.51(8) . . ?
C21A Na1 C7 141.20(19) . . ?
C1 Na1 C7 48.11(7) . . ?
N1 Na1 Zn1 39.02(5) . . ?
N3 Na1 Zn1 136.34(7) . . ?
N2 Na1 Zn1 132.17(6) . . ?
C17 Na1 Zn1 39.30(6) . . ?
C21A Na1 Zn1 138.7(2) . . ?
C1 Na1 Zn1 56.85(5) . . ?
C7 Na1 Zn1 56.19(5) . . ?
N1 Na1 H17A 87.4(7) . . ?
N3 Na1 H17A 114.4(7) . . ?
N2 Na1 H17A 87.4(7) . . ?
C17 Na1 H17A 20.0(7) . . ?
C21A Na1 H17A 95.8(7) . . ?
C1 Na1 H17A 92.8(7) . . ?
C7 Na1 H17A 106.6(7) . . ?
Zn1 Na1 H17A 50.6(7) . . ?
N1 Na1 H17B 88.9(7) . . ?
N3 Na1 H17B 91.9(8) . . ?
N2 Na1 H17B 108.0(7) . . ?
C17 Na1 H17B 19.6(8) . . ?
C21A Na1 H17B 86.9(8) . . ?
C1 Na1 H17B 108.3(8) . . ?
C7 Na1 H17B 93.8(7) . . ?
Zn1 Na1 H17B 51.8(7) . . ?
H17A Na1 H17B 34.6(10) . . ?
C17 Si1 C16 109.90(15) . . ?
C17 Si1 C15 112.44(14) . . ?
C16 Si1 C15 110.27(15) . . ?
C17 Si1 C14 111.77(13) . . ?
C16 Si1 C14 106.58(15) . . ?
C15 Si1 C14 105.66(16) . . ?
C1 N1 C7 117.1(2) . . ?
C1 N1 Zn1 116.84(15) . . ?
C7 N1 Zn1 115.16(16) . . ?
C1 N1 Na1 104.08(14) . . ?
C7 N1 Na1 105.19(14) . . ?
Zn1 N1 Na1 93.86(8) . . ?
C19 N2 C18 108.6(2) . . ?
C19 N2 C20 114.2(3) . . ?
C18 N2 C20 105.0(2) . . ?
C19 N2 C20A 93.7(5) . . ?
C18 N2 C20A 128.6(6) . . ?
C20 N2 C20A 25.8(5) . . ?
C19 N2 Na1 112.36(17) . . ?
C18 N2 Na1 112.42(17) . . ?
C20 N2 Na1 104.12(18) . . ?
C20A N2 Na1 99.7(5) . . ?
C22 N3 C23 110.7(9) . . ?
C22 N3 C23A 109(3) . . ?
C23 N3 C23A 5(4) . . ?
C22 N3 C21A 74.7(5) . . ?
C23 N3 C21A 138.3(9) . . ?
C23A N3 C21A 133(3) . . ?
C22 N3 C22A 19.3(12) . . ?
C23 N3 C22A 100.4(16) . . ?
C23A N3 C22A 100(3) . . ?
C21A N3 C22A 93.2(12) . . ?
C22 N3 C21 111.7(3) . . ?
C23 N3 C21 104.7(8) . . ?
C23A N3 C21 101(3) . . ?
C21A N3 C21 41.9(5) . . ?
C22A N3 C21 130.9(11) . . ?
C22 N3 Na1 110.9(4) . . ?
C23 N3 Na1 115.1(8) . . ?
C23A N3 Na1 120(3) . . ?
C21A N3 Na1 99.6(5) . . ?
C22A N3 Na1 103.1(15) . . ?
C21 N3 Na1 103.33(16) . . ?
N1 C1 C6 111.5(2) . . ?
N1 C1 C2 106.9(2) . . ?
C6 C1 C2 107.9(2) . . ?
N1 C1 C4A 103.0(6) . . ?
C6 C1 C4A 99.5(7) . . ?
C2 C1 C4A 127.5(5) . . ?
N1 C1 C4 117.7(3) . . ?
C6 C1 C4 109.7(3) . . ?
C2 C1 C4 102.2(3) . . ?
C4A C1 C4 25.3(4) . . ?
N1 C1 Na1 48.26(11) . . ?
C6 C1 Na1 83.10(15) . . ?
C2 C1 Na1 80.26(15) . . ?
C4A C1 Na1 148.2(5) . . ?
C4 C1 Na1 165.0(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C7 C3 C5 109.2(3) . . ?
C7 C3 H3A 109.8 . . ?
C5 C3 H3A 109.8 . . ?
C7 C3 H3B 109.8 . . ?
C5 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
C7 C3 H3C 110.3(3) . . ?
C5 C3 H3C 8.33(16) . . ?
H3A C3 H3C 116.2 . . ?
H3B C3 H3C 102.1 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
C1 C6 C5 108.8(3) . . ?
C1 C6 H6A 109.9 . . ?
C5 C6 H6A 109.9 . . ?
C1 C6 H6B 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C1 C6 H6C 110.1(3) . . ?
C5 C6 H6C 5.43(16) . . ?
H6A C6 H6C 104.7 . . ?
H6B C6 H6C 113.7 . . ?
N1 C7 C9 107.1(2) . . ?
N1 C7 C8A 113(4) . . ?
C9 C7 C8A 111.9(6) . . ?
N1 C7 C3 110.0(2) . . ?
C9 C7 C3 109.7(3) . . ?
C8A C7 C3 105(4) . . ?
N1 C7 C8 115.1(12) . . ?
C9 C7 C8 106.0(3) . . ?
C8A C7 C8 6.1(16) . . ?
C3 C7 C8 108.8(12) . . ?
N1 C7 Na1 47.40(11) . . ?
C9 C7 Na1 81.20(16) . . ?
C8A C7 Na1 161(4) . . ?
C3 C7 Na1 82.89(16) . . ?
C8 C7 Na1 162.4(12) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C12 107.6(2) . . ?
C11 C10 C13 107.6(2) . . ?
C12 C10 C13 107.4(2) . . ?
C11 C10 Zn1 109.51(17) . . ?
C12 C10 Zn1 107.90(17) . . ?
C13 C10 Zn1 116.46(17) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 Zn1 127.88(14) . . ?
Si1 C17 Na1 148.00(13) . . ?
Zn1 C17 Na1 83.91(9) . . ?
Si1 C17 H17A 102.9(18) . . ?
Zn1 C17 H17A 109.5(18) . . ?
Na1 C17 H17A 63.4(18) . . ?
Si1 C17 H17B 100.4(18) . . ?
Zn1 C17 H17B 112.5(18) . . ?
Na1 C17 H17B 57.7(18) . . ?
H17A C17 H17B 100(2) . . ?
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 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C21 112.0(3) . . ?
N2 C20 H20A 109.2 . . ?
C21 C20 H20A 109.2 . . ?
N2 C20 H20B 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 N3 112.2(3) . . ?
C20 C21 H21A 109.2 . . ?
N3 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
N3 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
N3 C23 H23D 107.1 . . ?
H23A C23 H23D 46.8 . . ?
H23B C23 H23D 142.0 . . ?
H23C C23 H23D 66.6 . . ?
N3 C23 H23E 113.4 . . ?
H23A C23 H23E 74.6 . . ?
H23B C23 H23E 36.2 . . ?
H23C C23 H23E 132.4 . . ?
H23D C23 H23E 117.0 . . ?
N3 C23 H23F 113.6 . . ?
H23A C23 H23F 131.6 . . ?
H23B C23 H23F 75.9 . . ?
H23C C23 H23F 34.9 . . ?
H23D C23 H23F 98.8 . . ?
H23E C23 H23F 106.2 . . ?
C6 C5 C3 110.8(3) . . ?
C6 C5 H5A 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H3C 121.2(4) . . ?
C3 C5 H3C 11.6(2) . . ?
H5A C5 H3C 99.7 . . ?
H5B C5 H3C 108.0 . . ?
C6 C5 H6C 8.7(2) . . ?
C3 C5 H6C 119.0(4) . . ?
H5A C5 H6C 102.7 . . ?
H5B C5 H6C 107.5 . . ?
H3C C5 H6C 129.0(6) . . ?
C8A C5A C4A 108(4) . . ?
C8A C5A H5A1 110.2 . . ?
C4A C5A H5A1 110.1 . . ?
C8A C5A H5A2 110.1 . . ?
C4A C5A H5A2 110.1 . . ?
H5A1 C5A H5A2 108.5 . . ?
C5A C4A C1 121.8(9) . . ?
C5A C4A H4A1 106.9 . . ?
C1 C4A H4A1 106.9 . . ?
C5A C4A H4A2 106.9 . . ?
C1 C4A H4A2 106.9 . . ?
H4A1 C4A H4A2 106.7 . . ?
C7 C8A C5A 106.3(10) . . ?
C7 C8A H8A1 110.5 . . ?
C5A C8A H8A1 110.5 . . ?
C7 C8A H8A2 110.5 . . ?
C5A C8A H8A2 110.5 . . ?
H8A1 C8A H8A2 108.7 . . ?
N3 C21A C20A 102.9(9) . . ?
N3 C21A Na1 52.0(3) . . ?
C20A C21A Na1 77.6(7) . . ?
N3 C21A H21C 111.2 . . ?
C20A C21A H21C 111.2 . . ?
Na1 C21A H21C 79.3 . . ?
N3 C21A H21D 111.2 . . ?
C20A C21A H21D 111.2 . . ?
Na1 C21A H21D 163.1 . . ?
H21C C21A H21D 109.1 . . ?
N3 C22A H22D 109.5 . . ?
N3 C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
N3 C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21A C20A N2 109.1(10) . . ?
C21A C20A H20C 109.9 . . ?
N2 C20A H20C 109.9 . . ?
C21A C20A H20D 109.9 . . ?
N2 C20A H20D 109.9 . . ?
H20C C20A H20D 108.3 . . ?
N3 C23A H23D 104.7 . . ?
N3 C23A H23E 103.9 . . ?
H23D C23A H23E 109.5 . . ?
N3 C23A H23F 119.4 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 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
C10 Zn1 Na1 N1 -36.1(8) . . . . ?
C17 Zn1 Na1 N1 -179.75(13) . . . . ?
N1 Zn1 Na1 N3 118.28(13) . . . . ?
C10 Zn1 Na1 N3 82.2(8) . . . . ?
C17 Zn1 Na1 N3 -61.46(14) . . . . ?
N1 Zn1 Na1 N2 -122.02(12) . . . . ?
C10 Zn1 Na1 N2 -158.1(8) . . . . ?
C17 Zn1 Na1 N2 58.23(13) . . . . ?
N1 Zn1 Na1 C17 179.75(13) . . . . ?
C10 Zn1 Na1 C17 143.6(8) . . . . ?
N1 Zn1 Na1 C21A 160.7(3) . . . . ?
C10 Zn1 Na1 C21A 124.6(8) . . . . ?
C17 Zn1 Na1 C21A -19.1(3) . . . . ?
N1 Zn1 Na1 C1 -29.04(10) . . . . ?
C10 Zn1 Na1 C1 -65.2(8) . . . . ?
C17 Zn1 Na1 C1 151.21(12) . . . . ?
N1 Zn1 Na1 C7 29.47(10) . . . . ?
C10 Zn1 Na1 C7 -6.6(8) . . . . ?
C17 Zn1 Na1 C7 -150.28(12) . . . . ?
C10 Zn1 N1 C1 -76.1(2) . . . . ?
C17 Zn1 N1 C1 108.12(18) . . . . ?
Na1 Zn1 N1 C1 107.90(18) . . . . ?
C10 Zn1 N1 C7 67.2(2) . . . . ?
C17 Zn1 N1 C7 -108.56(18) . . . . ?
Na1 Zn1 N1 C7 -108.78(18) . . . . ?
C10 Zn1 N1 Na1 175.96(9) . . . . ?
C17 Zn1 N1 Na1 0.22(11) . . . . ?
N3 Na1 N1 C1 132.76(17) . . . . ?
N2 Na1 N1 C1 -18.3(2) . . . . ?
C17 Na1 N1 C1 -119.07(16) . . . . ?
C21A Na1 N1 C1 153.8(10) . . . . ?
C7 Na1 N1 C1 123.7(2) . . . . ?
Zn1 Na1 N1 C1 -118.91(17) . . . . ?
N3 Na1 N1 C7 9.0(2) . . . . ?
N2 Na1 N1 C7 -142.05(16) . . . . ?
C17 Na1 N1 C7 117.21(17) . . . . ?
C21A Na1 N1 C7 30.1(11) . . . . ?
C1 Na1 N1 C7 -123.7(2) . . . . ?
Zn1 Na1 N1 C7 117.38(18) . . . . ?
N3 Na1 N1 Zn1 -108.33(13) . . . . ?
N2 Na1 N1 Zn1 100.58(13) . . . . ?
C17 Na1 N1 Zn1 -0.16(9) . . . . ?
C21A Na1 N1 Zn1 -87.3(10) . . . . ?
C1 Na1 N1 Zn1 118.91(17) . . . . ?
C7 Na1 N1 Zn1 -117.38(18) . . . . ?
N1 Na1 N2 C19 53.2(2) . . . . ?
N3 Na1 N2 C19 -108.22(19) . . . . ?
C17 Na1 N2 C19 143.87(18) . . . . ?
C21A Na1 N2 C19 -124.6(3) . . . . ?
C1 Na1 N2 C19 44.1(2) . . . . ?
C7 Na1 N2 C19 8.8(3) . . . . ?
Zn1 Na1 N2 C19 109.84(18) . . . . ?
N1 Na1 N2 C18 -69.6(2) . . . . ?
N3 Na1 N2 C18 128.9(2) . . . . ?
C17 Na1 N2 C18 21.0(2) . . . . ?
C21A Na1 N2 C18 112.5(3) . . . . ?
C1 Na1 N2 C18 -78.8(2) . . . . ?
C7 Na1 N2 C18 -114.1(2) . . . . ?
Zn1 Na1 N2 C18 -13.0(2) . . . . ?
N1 Na1 N2 C20 177.3(2) . . . . ?
N3 Na1 N2 C20 15.9(2) . . . . ?
C17 Na1 N2 C20 -92.0(2) . . . . ?
C21A Na1 N2 C20 -0.5(3) . . . . ?
C1 Na1 N2 C20 168.2(2) . . . . ?
C7 Na1 N2 C20 132.9(2) . . . . ?
Zn1 Na1 N2 C20 -126.1(2) . . . . ?
N1 Na1 N2 C20A 151.3(5) . . . . ?
N3 Na1 N2 C20A -10.1(5) . . . . ?
C17 Na1 N2 C20A -118.0(5) . . . . ?
C21A Na1 N2 C20A -26.5(6) . . . . ?
C1 Na1 N2 C20A 142.2(5) . . . . ?
C7 Na1 N2 C20A 106.9(6) . . . . ?
Zn1 Na1 N2 C20A -152.0(5) . . . . ?
N1 Na1 N3 C22 93.3(3) . . . . ?
N2 Na1 N3 C22 -105.2(3) . . . . ?
C17 Na1 N3 C22 -3.1(3) . . . . ?
C21A Na1 N3 C22 -77.2(5) . . . . ?
C1 Na1 N3 C22 139.7(3) . . . . ?
C7 Na1 N3 C22 97.8(3) . . . . ?
Zn1 Na1 N3 C22 33.3(3) . . . . ?
N1 Na1 N3 C23 -33.3(9) . . . . ?
N2 Na1 N3 C23 128.2(9) . . . . ?
C17 Na1 N3 C23 -129.7(9) . . . . ?
C21A Na1 N3 C23 156.2(10) . . . . ?
C1 Na1 N3 C23 13.1(9) . . . . ?
C7 Na1 N3 C23 -28.8(9) . . . . ?
Zn1 Na1 N3 C23 -93.3(9) . . . . ?
N1 Na1 N3 C23A -35(3) . . . . ?
N2 Na1 N3 C23A 126(3) . . . . ?
C17 Na1 N3 C23A -131(3) . . . . ?
C21A Na1 N3 C23A 154(3) . . . . ?
C1 Na1 N3 C23A 11(3) . . . . ?
C7 Na1 N3 C23A -31(3) . . . . ?
Zn1 Na1 N3 C23A -95(3) . . . . ?
N1 Na1 N3 C21A 170.5(5) . . . . ?
N2 Na1 N3 C21A -28.0(5) . . . . ?
C17 Na1 N3 C21A 74.0(5) . . . . ?
C1 Na1 N3 C21A -143.2(5) . . . . ?
C7 Na1 N3 C21A 175.0(5) . . . . ?
Zn1 Na1 N3 C21A 110.5(5) . . . . ?
N1 Na1 N3 C22A 74.9(12) . . . . ?
N2 Na1 N3 C22A -123.6(12) . . . . ?
C17 Na1 N3 C22A -21.5(12) . . . . ?
C21A Na1 N3 C22A -95.6(13) . . . . ?
C1 Na1 N3 C22A 121.3(12) . . . . ?
C7 Na1 N3 C22A 79.4(12) . . . . ?
Zn1 Na1 N3 C22A 14.9(12) . . . . ?
N1 Na1 N3 C21 -146.85(18) . . . . ?
N2 Na1 N3 C21 14.62(18) . . . . ?
C17 Na1 N3 C21 116.72(19) . . . . ?
C21A Na1 N3 C21 42.7(5) . . . . ?
C1 Na1 N3 C21 -100.5(2) . . . . ?
C7 Na1 N3 C21 -142.34(18) . . . . ?
Zn1 Na1 N3 C21 153.18(16) . . . . ?
C7 N1 C1 C6 57.3(3) . . . . ?
Zn1 N1 C1 C6 -160.11(17) . . . . ?
Na1 N1 C1 C6 -58.3(2) . . . . ?
C7 N1 C1 C2 175.0(2) . . . . ?
Zn1 N1 C1 C2 -42.4(2) . . . . ?
Na1 N1 C1 C2 59.4(2) . . . . ?
C7 N1 C1 C4A -48.6(6) . . . . ?
Zn1 N1 C1 C4A 94.0(6) . . . . ?
Na1 N1 C1 C4A -164.2(6) . . . . ?
C7 N1 C1 C4 -70.8(3) . . . . ?
Zn1 N1 C1 C4 71.8(3) . . . . ?
Na1 N1 C1 C4 173.6(2) . . . . ?
C7 N1 C1 Na1 115.6(2) . . . . ?
Zn1 N1 C1 Na1 -101.81(15) . . . . ?
N3 Na1 C1 N1 -86.5(2) . . . . ?
N2 Na1 C1 N1 167.33(15) . . . . ?
C17 Na1 C1 N1 58.94(15) . . . . ?
C21A Na1 C1 N1 -161.0(7) . . . . ?
C7 Na1 C1 N1 -30.95(14) . . . . ?
Zn1 Na1 C1 N1 41.17(12) . . . . ?
N1 Na1 C1 C6 127.1(2) . . . . ?
N3 Na1 C1 C6 40.6(3) . . . . ?
N2 Na1 C1 C6 -65.53(18) . . . . ?
C17 Na1 C1 C6 -173.92(17) . . . . ?
C21A Na1 C1 C6 -33.8(7) . . . . ?
C7 Na1 C1 C6 96.19(18) . . . . ?
Zn1 Na1 C1 C6 168.31(18) . . . . ?
N1 Na1 C1 C2 -123.3(2) . . . . ?
N3 Na1 C1 C2 150.2(2) . . . . ?
N2 Na1 C1 C2 44.02(17) . . . . ?
C17 Na1 C1 C2 -64.37(17) . . . . ?
C21A Na1 C1 C2 75.7(7) . . . . ?
C7 Na1 C1 C2 -154.26(19) . . . . ?
Zn1 Na1 C1 C2 -82.14(15) . . . . ?
N1 Na1 C1 C4A 30.2(12) . . . . ?
N3 Na1 C1 C4A -56.4(12) . . . . ?
N2 Na1 C1 C4A -162.5(12) . . . . ?
C17 Na1 C1 C4A 89.1(12) . . . . ?
C21A Na1 C1 C4A -130.8(14) . . . . ?
C7 Na1 C1 C4A -0.8(12) . . . . ?
Zn1 Na1 C1 C4A 71.3(12) . . . . ?
N1 Na1 C1 C4 -22.4(9) . . . . ?
N3 Na1 C1 C4 -108.9(9) . . . . ?
N2 Na1 C1 C4 144.9(9) . . . . ?
C17 Na1 C1 C4 36.6(9) . . . . ?
C21A Na1 C1 C4 176.6(11) . . . . ?
C7 Na1 C1 C4 -53.3(9) . . . . ?
Zn1 Na1 C1 C4 18.8(9) . . . . ?
N1 C1 C6 C5 -55.2(3) . . . . ?
C2 C1 C6 C5 -172.4(2) . . . . ?
C4A C1 C6 C5 53.0(6) . . . . ?
C4 C1 C6 C5 77.0(3) . . . . ?
Na1 C1 C6 C5 -95.0(2) . . . . ?
C1 N1 C7 C9 -175.0(2) . . . . ?
Zn1 N1 C7 C9 41.8(2) . . . . ?
Na1 N1 C7 C9 -60.0(2) . . . . ?
C1 N1 C7 C8A 61(3) . . . . ?
Zn1 N1 C7 C8A -82(3) . . . . ?
Na1 N1 C7 C8A 176(3) . . . . ?
C1 N1 C7 C3 -55.9(3) . . . . ?
Zn1 N1 C7 C3 160.9(2) . . . . ?
Na1 N1 C7 C3 59.1(2) . . . . ?
C1 N1 C7 C8 67.5(7) . . . . ?
Zn1 N1 C7 C8 -75.7(7) . . . . ?
Na1 N1 C7 C8 -177.5(7) . . . . ?
C1 N1 C7 Na1 -115.0(2) . . . . ?
Zn1 N1 C7 Na1 101.81(15) . . . . ?
C5 C3 C7 N1 52.5(3) . . . . ?
C5 C3 C7 C9 170.0(2) . . . . ?
C5 C3 C7 C8A -70(3) . . . . ?
C5 C3 C7 C8 -74.5(8) . . . . ?
C5 C3 C7 Na1 92.0(2) . . . . ?
N3 Na1 C7 N1 -173.72(16) . . . . ?
N2 Na1 C7 N1 76.6(2) . . . . ?
C17 Na1 C7 N1 -60.60(16) . . . . ?
C21A Na1 C7 N1 -169.9(4) . . . . ?
C1 Na1 C7 N1 31.25(14) . . . . ?
Zn1 Na1 C7 N1 -42.29(13) . . . . ?
N1 Na1 C7 C9 123.1(2) . . . . ?
N3 Na1 C7 C9 -50.65(17) . . . . ?
N2 Na1 C7 C9 -160.3(2) . . . . ?
C17 Na1 C7 C9 62.47(16) . . . . ?
C21A Na1 C7 C9 -46.9(4) . . . . ?
C1 Na1 C7 C9 154.32(19) . . . . ?
Zn1 Na1 C7 C9 80.77(15) . . . . ?
N1 Na1 C7 C8A -11(10) . . . . ?
N3 Na1 C7 C8A 175(10) . . . . ?
N2 Na1 C7 C8A 66(10) . . . . ?
C17 Na1 C7 C8A -71(10) . . . . ?
C21A Na1 C7 C8A 179(10) . . . . ?
C1 Na1 C7 C8A 20(10) . . . . ?
Zn1 Na1 C7 C8A -53(10) . . . . ?
N1 Na1 C7 C3 -125.6(3) . . . . ?
N3 Na1 C7 C3 60.7(2) . . . . ?
N2 Na1 C7 C3 -49.0(3) . . . . ?
C17 Na1 C7 C3 173.8(2) . . . . ?
C21A Na1 C7 C3 64.5(4) . . . . ?
C1 Na1 C7 C3 -94.4(2) . . . . ?
Zn1 Na1 C7 C3 -167.9(2) . . . . ?
N1 Na1 C7 C8 7.4(17) . . . . ?
N3 Na1 C7 C8 -166.3(17) . . . . ?
N2 Na1 C7 C8 84.0(18) . . . . ?
C17 Na1 C7 C8 -53.2(18) . . . . ?
C21A Na1 C7 C8 -162.5(18) . . . . ?
C1 Na1 C7 C8 38.7(17) . . . . ?
Zn1 Na1 C7 C8 -34.9(17) . . . . ?
N1 Zn1 C10 C11 149.29(16) . . . . ?
C17 Zn1 C10 C11 -35.9(2) . . . . ?
Na1 Zn1 C10 C11 -177.2(7) . . . . ?
N1 Zn1 C10 C12 -93.85(19) . . . . ?
C17 Zn1 C10 C12 80.9(2) . . . . ?
Na1 Zn1 C10 C12 -60.4(8) . . . . ?
N1 Zn1 C10 C13 27.0(2) . . . . ?
C17 Zn1 C10 C13 -158.25(19) . . . . ?
Na1 Zn1 C10 C13 60.4(9) . . . . ?
C16 Si1 C17 Zn1 -54.8(2) . . . . ?
C15 Si1 C17 Zn1 68.4(2) . . . . ?
C14 Si1 C17 Zn1 -173.0(2) . . . . ?
C16 Si1 C17 Na1 117.5(3) . . . . ?
C15 Si1 C17 Na1 -119.2(3) . . . . ?
C14 Si1 C17 Na1 -0.6(4) . . . . ?
N1 Zn1 C17 Si1 175.75(18) . . . . ?
C10 Zn1 C17 Si1 0.0(3) . . . . ?
Na1 Zn1 C17 Si1 175.9(2) . . . . ?
N1 Zn1 C17 Na1 -0.19(10) . . . . ?
C10 Zn1 C17 Na1 -175.99(9) . . . . ?
N1 Na1 C17 Si1 -173.8(3) . . . . ?
N3 Na1 C17 Si1 -34.3(3) . . . . ?
N2 Na1 C17 Si1 47.0(3) . . . . ?
C21A Na1 C17 Si1 -6.6(4) . . . . ?
C1 Na1 C17 Si1 162.2(3) . . . . ?
C7 Na1 C17 Si1 -149.6(3) . . . . ?
Zn1 Na1 C17 Si1 -174.0(4) . . . . ?
N1 Na1 C17 Zn1 0.16(9) . . . . ?
N3 Na1 C17 Zn1 139.64(9) . . . . ?
N2 Na1 C17 Zn1 -139.09(9) . . . . ?
C21A Na1 C17 Zn1 167.33(19) . . . . ?
C1 Na1 C17 Zn1 -23.80(10) . . . . ?
C7 Na1 C17 Zn1 24.34(10) . . . . ?
C19 N2 C20 C21 76.1(4) . . . . ?
C18 N2 C20 C21 -165.2(3) . . . . ?
C20A N2 C20 C21 36.3(12) . . . . ?
Na1 N2 C20 C21 -46.8(3) . . . . ?
N2 C20 C21 N3 68.2(4) . . . . ?
C22 N3 C21 C20 73.8(5) . . . . ?
C23 N3 C21 C20 -166.4(8) . . . . ?
C23A N3 C21 C20 -171(3) . . . . ?
C21A N3 C21 C20 44.1(7) . . . . ?
C22A N3 C21 C20 75(2) . . . . ?
Na1 N3 C21 C20 -45.5(3) . . . . ?
C1 C6 C5 C3 56.0(3) . . . . ?
C7 C3 C5 C6 -55.7(3) . . . . ?
C8A C5A C4A C1 -55(3) . . . . ?
N1 C1 C4A C5A 48.5(14) . . . . ?
C6 C1 C4A C5A -66.4(14) . . . . ?
C2 C1 C4A C5A 172.2(9) . . . . ?
C4 C1 C4A C5A 177(3) . . . . ?
Na1 C1 C4A C5A 26(2) . . . . ?
N1 C7 C8A C5A -60(8) . . . . ?
C9 C7 C8A C5A 179(5) . . . . ?
C3 C7 C8A C5A 60(7) . . . . ?
C8 C7 C8A C5A -167(67) . . . . ?
Na1 C7 C8A C5A -51(16) . . . . ?
C4A C5A C8A C7 54(8) . . . . ?
C22 N3 C21A C20A 172.0(10) . . . . ?
C23 N3 C21A C20A -83.9(15) . . . . ?
C23A N3 C21A C20A -87(4) . . . . ?
C22A N3 C21A C20A 166.6(18) . . . . ?
C21 N3 C21A C20A -36.5(7) . . . . ?
Na1 N3 C21A C20A 62.8(9) . . . . ?
C22 N3 C21A Na1 109.2(4) . . . . ?
C23 N3 C21A Na1 -146.7(13) . . . . ?
C23A N3 C21A Na1 -149(4) . . . . ?
C22A N3 C21A Na1 103.9(16) . . . . ?
C21 N3 C21A Na1 -99.3(5) . . . . ?
N1 Na1 C21A N3 -29.0(14) . . . . ?
N2 Na1 C21A N3 144.7(6) . . . . ?
C17 Na1 C21A N3 -113.6(4) . . . . ?
C1 Na1 C21A N3 107.1(6) . . . . ?
C7 Na1 C21A N3 -7.4(7) . . . . ?
Zn1 Na1 C21A N3 -101.4(5) . . . . ?
N1 Na1 C21A C20A -146.5(10) . . . . ?
N3 Na1 C21A C20A -117.5(10) . . . . ?
N2 Na1 C21A C20A 27.2(7) . . . . ?
C17 Na1 C21A C20A 129.0(7) . . . . ?
C1 Na1 C21A C20A -10.3(12) . . . . ?
C7 Na1 C21A C20A -124.8(7) . . . . ?
Zn1 Na1 C21A C20A 141.1(7) . . . . ?
N3 C21A C20A N2 -83.5(11) . . . . ?
Na1 C21A C20A N2 -37.6(8) . . . . ?
C19 N2 C20A C21A 162.4(9) . . . . ?
C18 N2 C20A C21A -80.2(11) . . . . ?
C20 N2 C20A C21A -53.4(9) . . . . ?
Na1 N2 C20A C21A 49.0(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.065
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_new_6
_database_code_depnum_ccdc_archive 'CCDC 1434858'
_audit_update_record             
;
2015-11-02 deposited with the CCDC.
2015-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H52 N3 Na Si2 Zn'
_chemical_formula_weight         479.19

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'
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'
N N 0.0311 0.0180 '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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   20.6820(8)
_cell_length_b                   13.2093(5)
_cell_length_c                   10.5957(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2894.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4117
_cell_measurement_theta_min      3.3360
_cell_measurement_theta_max      72.4360


_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    2.172
_exptl_absorpt_correction_T_min  0.59111
_exptl_absorpt_correction_T_max  1.00000
_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_special_details           
;
An alternative model is available in the lower symmetry
space group Pn21a. However, this lower symmetry space group
also gave disorder in all the ligands and so this higher
symmetry model was selected.

A similar problem was found with the related compound 3
(above).
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10564
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         7.67
_diffrn_reflns_theta_max         73.16
_reflns_number_total             2978
_reflns_number_gt                2505
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       CrysalisPRO
_computing_cell_refinement       CrysalisPRO
_computing_data_reduction        CrysalisPRO
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 '

_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)+(0.0305P)²+2.1259P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2978
_refine_ls_number_parameters     228
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.0949
_refine_ls_wR_factor_gt          0.0897
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.61936(2) -0.2500 0.57374(4) 0.02885(14) Uani 1 2 d S . .
Na1 Na -0.68001(6) -0.2500 0.84877(12) 0.0325(3) Uani 1 2 d S . .
Si1 Si -0.54444(3) -0.13483(7) 0.78789(8) 0.0494(2) Uani 1 1 d . . .
N1 N -0.57448(12) -0.2500 0.7477(3) 0.0299(6) Uani 1 2 d S . .
C1 C -0.71652(15) -0.2500 0.5995(3) 0.0362(8) Uani 1 2 d S . .
H1A H -0.7284 -0.3105 0.6496 0.043 Uiso 0.50 1 calc PR . .
H1B H -0.7284 -0.1895 0.6496 0.043 Uiso 0.50 1 calc PR . .
C2 C -0.75642(15) -0.2500 0.4781(3) 0.0364(8) Uani 1 2 d S . .
H2A H -0.7444 -0.1896 0.4280 0.044 Uiso 0.50 1 calc PR B .
H2B H -0.7444 -0.3104 0.4280 0.044 Uiso 0.50 1 calc PR . .
C3 C -0.82898(18) -0.2500 0.4960(4) 0.0651(14) Uani 1 2 d SD . .
H3A H -0.8424 -0.1836 0.5306 0.078 Uiso 0.50 1 calc PR . .
H3B H -0.8406 -0.3025 0.5587 0.078 Uiso 0.50 1 calc PR . .
C5 C -0.56715(17) -0.2500 0.4129(3) 0.0382(8) Uani 1 2 d S . .
C9 C -0.4585(11) -0.1244(17) 0.741(3) 0.060(5) Uani 0.50 1 d P . 1
H9A H -0.4348 -0.1841 0.7712 0.090 Uiso 0.50 1 calc PR . 1
H9B H -0.4397 -0.0633 0.7789 0.090 Uiso 0.50 1 calc PR . 1
H9C H -0.4553 -0.1203 0.6491 0.090 Uiso 0.50 1 calc PR . 1
C10 C -0.5378(4) -0.1417(6) 0.9749(6) 0.0638(19) Uani 0.50 1 d P . 1
H10A H -0.5794 -0.1629 1.0103 0.096 Uiso 0.50 1 calc PR . 1
H10B H -0.5263 -0.0748 1.0081 0.096 Uiso 0.50 1 calc PR . 1
H10C H -0.5043 -0.1907 0.9985 0.096 Uiso 0.50 1 calc PR . 1
C11 C -0.5895(4) -0.0390(6) 0.7396(7) 0.0475(17) Uani 0.50 1 d P . 1
H11A H -0.5901 -0.0374 0.6471 0.071 Uiso 0.50 1 calc PR . 1
H11B H -0.5715 0.0246 0.7717 0.071 Uiso 0.50 1 calc PR . 1
H11C H -0.6337 -0.0474 0.7713 0.071 Uiso 0.50 1 calc PR . 1
C4 C -0.8666(2) -0.2701(14) 0.3729(5) 0.060(5) Uani 0.50 1 d PD . -1
H4A H -0.8604 -0.2132 0.3149 0.090 Uiso 0.50 1 calc PR . -1
H4B H -0.9127 -0.2776 0.3921 0.090 Uiso 0.50 1 calc PR . -1
H4C H -0.8505 -0.3324 0.3337 0.090 Uiso 0.50 1 calc PR . -1
C6 C -0.4982(3) -0.2876(5) 0.4282(5) 0.062(2) Uani 0.50 1 d P A -1
H6A H -0.4761 -0.2851 0.3464 0.093 Uiso 0.50 1 calc PR A -1
H6B H -0.4988 -0.3574 0.4592 0.093 Uiso 0.50 1 calc PR A -1
H6C H -0.4753 -0.2444 0.4887 0.093 Uiso 0.50 1 calc PR A -1
C7 C -0.6007(4) -0.3114(6) 0.3117(6) 0.070(2) Uani 0.50 1 d P A -1
H7A H -0.5755 -0.3084 0.2335 0.106 Uiso 0.50 1 calc PR A -1
H7B H -0.6440 -0.2836 0.2966 0.106 Uiso 0.50 1 calc PR A -1
H7C H -0.6044 -0.3820 0.3394 0.106 Uiso 0.50 1 calc PR A -1
C8 C -0.5644(4) -0.1395(6) 0.3631(7) 0.072(2) Uani 0.50 1 d P A -1
H8A H -0.5407 -0.0972 0.4233 0.107 Uiso 0.50 1 calc PR A -1
H8B H -0.6085 -0.1134 0.3533 0.107 Uiso 0.50 1 calc PR A -1
H8C H -0.5424 -0.1383 0.2813 0.107 Uiso 0.50 1 calc PR A -1
N2 N -0.7442(7) -0.1269(14) 0.9745(17) 0.038(3) Uani 0.50 1 d P B -1
C13 C -0.7839(9) -0.0635(16) 0.8824(17) 0.061(7) Uani 0.50 1 d P B -1
H13A H -0.8129 -0.0187 0.9296 0.092 Uiso 0.50 1 calc PR B -1
H13B H -0.8095 -0.1084 0.8282 0.092 Uiso 0.50 1 calc PR B -1
H13C H -0.7548 -0.0227 0.8301 0.092 Uiso 0.50 1 calc PR B -1
C12 C -0.7374(4) -0.1030(6) 1.0851(7) 0.0652(18) Uani 0.50 1 d P B -1
H12A H -0.7073 -0.0458 1.0909 0.098 Uiso 0.50 1 calc PR B -1
H12B H -0.7200 -0.1605 1.1325 0.098 Uiso 0.50 1 calc PR B -1
H12C H -0.7793 -0.0834 1.1206 0.098 Uiso 0.50 1 calc PR B -1
C14 C -0.8112(3) -0.2197(4) 0.9894(6) 0.0464(16) Uani 0.50 1 d P B -1
H14A H -0.8463 -0.1900 1.0411 0.056 Uiso 0.50 1 calc PR B -1
H14B H -0.8290 -0.2346 0.9046 0.056 Uiso 0.50 1 calc PR B -1
C15 C -0.7886(3) -0.3160(5) 1.0492(6) 0.0512(15) Uani 0.50 1 d P B -1
H15A H -0.7586 -0.3025 1.1201 0.061 Uiso 0.50 1 calc PR B -1
H15B H -0.8254 -0.3570 1.0801 0.061 Uiso 0.50 1 calc PR B -1
N3 N -0.7603(7) -0.3585(16) 0.9597(19) 0.039(3) Uani 0.50 1 d P B -1
C16 C -0.7850(7) -0.4335(15) 0.8772(19) 0.061(7) Uani 0.50 1 d P B -1
H16A H -0.8203 -0.4699 0.9191 0.092 Uiso 0.50 1 calc PR B -1
H16B H -0.7505 -0.4812 0.8553 0.092 Uiso 0.50 1 calc PR B -1
H16C H -0.8013 -0.4012 0.8003 0.092 Uiso 0.50 1 calc PR B -1
C17 C -0.7119(4) -0.4525(5) 1.0467(6) 0.0593(17) Uani 0.50 1 d P B -1
H17A H -0.6846 -0.4179 1.1087 0.089 Uiso 0.50 1 calc PR B -1
H17B H -0.6846 -0.4900 0.9874 0.089 Uiso 0.50 1 calc PR B -1
H17C H -0.7409 -0.4997 1.0903 0.089 Uiso 0.50 1 calc PR B -1
C9A C -0.4566(9) -0.1032(16) 0.764(3) 0.048(4) Uani 0.50 1 d P . 2
H9A1 H -0.4300 -0.1478 0.8168 0.071 Uiso 0.50 1 calc PR . 2
H9A2 H -0.4489 -0.0326 0.7881 0.071 Uiso 0.50 1 calc PR . 2
H9A3 H -0.4451 -0.1129 0.6753 0.071 Uiso 0.50 1 calc PR . 2
C10A C -0.5709(4) -0.0824(6) 0.9426(6) 0.069(2) Uani 0.50 1 d P . 2
H10D H -0.6181 -0.0850 0.9482 0.103 Uiso 0.50 1 calc PR . 2
H10E H -0.5563 -0.0120 0.9500 0.103 Uiso 0.50 1 calc PR . 2
H10F H -0.5520 -0.1227 1.0111 0.103 Uiso 0.50 1 calc PR . 2
C11A C -0.5897(5) -0.0316(6) 0.6706(7) 0.055(2) Uani 0.50 1 d P . 2
H11D H -0.5772 -0.0449 0.5829 0.082 Uiso 0.50 1 calc PR . 2
H11E H -0.5765 0.0372 0.6940 0.082 Uiso 0.50 1 calc PR . 2
H11F H -0.6367 -0.0382 0.6793 0.082 Uiso 0.50 1 calc PR . 2


_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 2.017(3) . ?
Zn1 C1 2.028(3) . ?
Zn1 N1 2.064(3) . ?
Zn1 Na1 3.1727(13) . ?
Na1 N1 2.431(3) . ?
Na1 N2 2.49(2) 7 ?
Na1 N2 2.49(2) . ?
Na1 N3 2.49(2) . ?
Na1 N3 2.49(2) 7 ?
Na1 C1 2.747(4) . ?
Na1 C14 3.122(5) . ?
Na1 C14 3.122(5) 7 ?
Na1 Si1 3.2545(12) 7 ?
Na1 Si1 3.2545(12) . ?
Si1 C11 1.654(7) . ?
Si1 N1 1.6976(13) . ?
Si1 C9 1.85(2) . ?
Si1 C10A 1.862(6) . ?
Si1 C9A 1.882(19) . ?
Si1 C10 1.988(6) . ?
Si1 C11A 2.069(7) . ?
N1 Si1 1.6976(13) 7 ?
C1 C2 1.528(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.513(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.542(6) . ?
C3 C4 1.542(6) 7 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 C7 1.514(7) . ?
C5 C7 1.514(7) 7 ?
C5 C6 1.518(6) 7 ?
C5 C6 1.518(6) . ?
C5 C8 1.553(7) 7 ?
C5 C8 1.553(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N2 C12 1.222(19) . ?
N2 C13 1.53(3) . ?
N2 C14 1.857(15) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 C15 1.496(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N3 1.25(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
N3 C16 1.42(3) . ?
N3 C17 1.842(15) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?

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 130.09(14) . . ?
C5 Zn1 N1 120.91(13) . . ?
C1 Zn1 N1 108.99(12) . . ?
C5 Zn1 Na1 170.93(11) . . ?
C1 Zn1 Na1 58.97(10) . . ?
N1 Zn1 Na1 50.02(7) . . ?
N1 Na1 N2 135.7(3) . 7 ?
N1 Na1 N2 135.7(3) . . ?
N2 Na1 N2 81.7(8) 7 . ?
N1 Na1 N3 143.8(4) . . ?
N2 Na1 N3 9.6(4) 7 . ?
N2 Na1 N3 76.5(2) . . ?
N1 Na1 N3 143.8(4) . 7 ?
N2 Na1 N3 76.5(2) 7 7 ?
N2 Na1 N3 9.6(4) . 7 ?
N3 Na1 N3 70.3(9) . 7 ?
N1 Na1 C1 79.82(10) . . ?
N2 Na1 C1 111.6(3) 7 . ?
N2 Na1 C1 111.6(3) . . ?
N3 Na1 C1 105.7(4) . . ?
N3 Na1 C1 105.7(4) 7 . ?
N1 Na1 C14 172.18(11) . . ?
N2 Na1 C14 50.5(4) 7 . ?
N2 Na1 C14 36.5(4) . . ?
N3 Na1 C14 43.0(4) . . ?
N3 Na1 C14 28.4(4) 7 . ?
C1 Na1 C14 102.70(15) . . ?
N1 Na1 C14 172.18(11) . 7 ?
N2 Na1 C14 36.5(4) 7 7 ?
N2 Na1 C14 50.5(4) . 7 ?
N3 Na1 C14 28.4(4) . 7 ?
N3 Na1 C14 43.0(4) 7 7 ?
C1 Na1 C14 102.70(15) . 7 ?
C14 Na1 C14 14.74(19) . 7 ?
N1 Na1 Zn1 40.57(7) . . ?
N2 Na1 Zn1 134.7(4) 7 . ?
N2 Na1 Zn1 134.7(4) . . ?
N3 Na1 Zn1 134.2(5) . . ?
N3 Na1 Zn1 134.2(5) 7 . ?
C1 Na1 Zn1 39.25(7) . . ?
C14 Na1 Zn1 141.45(13) . . ?
C14 Na1 Zn1 141.45(13) 7 . ?
N1 Na1 Si1 30.60(3) . 7 ?
N2 Na1 Si1 105.1(3) 7 7 ?
N2 Na1 Si1 150.7(2) . 7 ?
N3 Na1 Si1 113.5(4) . 7 ?
N3 Na1 Si1 159.7(3) 7 7 ?
C1 Na1 Si1 92.65(7) . 7 ?
C14 Na1 Si1 154.62(11) . 7 ?
C14 Na1 Si1 141.59(11) 7 7 ?
Zn1 Na1 Si1 58.49(2) . 7 ?
N1 Na1 Si1 30.60(3) . . ?
N2 Na1 Si1 150.7(2) 7 . ?
N2 Na1 Si1 105.1(3) . . ?
N3 Na1 Si1 159.7(3) . . ?
N3 Na1 Si1 113.5(4) 7 . ?
C1 Na1 Si1 92.65(7) . . ?
C14 Na1 Si1 141.59(11) . . ?
C14 Na1 Si1 154.62(11) 7 . ?
Zn1 Na1 Si1 58.49(2) . . ?
Si1 Na1 Si1 55.74(4) 7 . ?
C11 Si1 N1 113.7(3) . . ?
C11 Si1 C9 113.7(8) . . ?
N1 Si1 C9 110.6(7) . . ?
C11 Si1 C10A 79.8(4) . . ?
N1 Si1 C10A 116.5(2) . . ?
C9 Si1 C10A 119.3(8) . . ?
C11 Si1 C9A 109.5(8) . . ?
N1 Si1 C9A 121.2(6) . . ?
C9 Si1 C9A 11.4(13) . . ?
C10A Si1 C9A 108.6(7) . . ?
C11 Si1 C10 112.5(4) . . ?
N1 Si1 C10 103.6(2) . . ?
C9 Si1 C10 101.7(8) . . ?
C10A Si1 C10 32.8(3) . . ?
C9A Si1 C10 94.4(8) . . ?
C11 Si1 C11A 19.0(4) . . ?
N1 Si1 C11A 105.9(3) . . ?
C9 Si1 C11A 103.0(9) . . ?
C10A Si1 C11A 98.7(4) . . ?
C9A Si1 C11A 102.1(8) . . ?
C10 Si1 C11A 131.3(3) . . ?
C11 Si1 Na1 86.2(3) . . ?
N1 Si1 Na1 46.81(9) . . ?
C9 Si1 Na1 156.3(7) . . ?
C10A Si1 Na1 75.3(2) . . ?
C9A Si1 Na1 164.2(7) . . ?
C10 Si1 Na1 80.9(2) . . ?
C11A Si1 Na1 92.2(3) . . ?
Si1 N1 Si1 127.31(16) 7 . ?
Si1 N1 Zn1 112.88(9) 7 . ?
Si1 N1 Zn1 112.88(9) . . ?
Si1 N1 Na1 102.59(10) 7 . ?
Si1 N1 Na1 102.59(10) . . ?
Zn1 N1 Na1 89.41(10) . . ?
C2 C1 Zn1 114.9(2) . . ?
C2 C1 Na1 163.3(2) . . ?
Zn1 C1 Na1 81.78(11) . . ?
C2 C1 H1A 108.5 . . ?
Zn1 C1 H1A 108.5 . . ?
Na1 C1 H1A 63.4 . . ?
C2 C1 H1B 108.5 . . ?
Zn1 C1 H1B 108.5 . . ?
Na1 C1 H1B 63.4 . . ?
H1A C1 H1B 107.5 . . ?
C3 C2 C1 115.5(3) . . ?
C3 C2 H2A 108.4 . . ?
C1 C2 H2A 108.4 . . ?
C3 C2 H2B 108.4 . . ?
C1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C2 C3 C4 113.2(3) . . ?
C2 C3 C4 113.2(3) . 7 ?
C4 C3 C4 19.9(13) . 7 ?
C2 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3A 91.1 7 . ?
C2 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C4 C3 H3B 124.5 7 . ?
H3A C3 H3B 107.8 . . ?
C7 C5 C7 64.8(7) . 7 ?
C7 C5 C6 133.0(4) . 7 ?
C7 C5 C6 109.3(4) 7 7 ?
C7 C5 C6 109.3(4) . . ?
C7 C5 C6 133.0(4) 7 . ?
C6 C5 C6 38.2(5) 7 . ?
C7 C5 C8 43.3(4) . 7 ?
C7 C5 C8 106.2(6) 7 7 ?
C6 C5 C8 108.0(5) 7 7 ?
C6 C5 C8 72.2(4) . 7 ?
C7 C5 C8 106.2(6) . . ?
C7 C5 C8 43.3(4) 7 . ?
C6 C5 C8 72.2(4) 7 . ?
C6 C5 C8 108.0(5) . . ?
C8 C5 C8 140.0(6) 7 . ?
C7 C5 Zn1 110.7(3) . . ?
C7 C5 Zn1 110.7(3) 7 . ?
C6 C5 Zn1 114.4(3) 7 . ?
C6 C5 Zn1 114.4(3) . . ?
C8 C5 Zn1 107.8(3) 7 . ?
C8 C5 Zn1 107.8(3) . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
C12 N2 C13 122.3(16) . . ?
C12 N2 C14 100.2(12) . . ?
C13 N2 C14 90.9(10) . . ?
C12 N2 Na1 128.4(10) . . ?
C13 N2 Na1 107.6(11) . . ?
C14 N2 Na1 90.7(7) . . ?
C15 C14 N2 111.3(6) . . ?
C15 C14 Na1 79.7(3) . . ?
N2 C14 Na1 52.8(6) . . ?
C15 C14 H14A 109.4 . . ?
N2 C14 H14A 109.4 . . ?
Na1 C14 H14A 162.1 . . ?
C15 C14 H14B 109.4 . . ?
N2 C14 H14B 109.4 . . ?
Na1 C14 H14B 82.2 . . ?
H14A C14 H14B 108.0 . . ?
N3 C15 C14 101.9(9) . . ?
N3 C15 H15A 111.4 . . ?
C14 C15 H15A 111.4 . . ?
N3 C15 H15B 111.4 . . ?
C14 C15 H15B 111.4 . . ?
H15A C15 H15B 109.2 . . ?
C15 N3 C16 127.9(14) . . ?
C15 N3 C17 100.2(12) . . ?
C16 N3 C17 91.9(13) . . ?
C15 N3 Na1 114.3(13) . . ?
C16 N3 Na1 110.6(13) . . ?
C17 N3 Na1 105.2(7) . . ?
Si1 C9A H9A1 109.5 . . ?
Si1 C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
Si1 C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
Si1 C10A H10D 109.5 . . ?
Si1 C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
Si1 C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
Si1 C11A H11D 109.5 . . ?
Si1 C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
Si1 C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 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 N1 0.0 . . . . ?
C1 Zn1 Na1 N1 180.0 . . . . ?
C5 Zn1 Na1 N2 -113.1(3) . . . 7 ?
C1 Zn1 Na1 N2 66.9(3) . . . 7 ?
N1 Zn1 Na1 N2 -113.1(3) . . . 7 ?
C5 Zn1 Na1 N2 113.1(3) . . . . ?
C1 Zn1 Na1 N2 -66.9(3) . . . . ?
N1 Zn1 Na1 N2 113.1(3) . . . . ?
C5 Zn1 Na1 N3 -126.5(4) . . . . ?
C1 Zn1 Na1 N3 53.5(4) . . . . ?
N1 Zn1 Na1 N3 -126.5(4) . . . . ?
C5 Zn1 Na1 N3 126.5(4) . . . 7 ?
C1 Zn1 Na1 N3 -53.5(4) . . . 7 ?
N1 Zn1 Na1 N3 126.5(4) . . . 7 ?
C5 Zn1 Na1 C1 180.0 . . . . ?
N1 Zn1 Na1 C1 180.0 . . . . ?
C5 Zn1 Na1 C14 168.12(16) . . . . ?
C1 Zn1 Na1 C14 -11.88(16) . . . . ?
N1 Zn1 Na1 C14 168.12(16) . . . . ?
C5 Zn1 Na1 C14 -168.12(16) . . . 7 ?
C1 Zn1 Na1 C14 11.88(16) . . . 7 ?
N1 Zn1 Na1 C14 -168.12(16) . . . 7 ?
C5 Zn1 Na1 Si1 -33.25(2) . . . 7 ?
C1 Zn1 Na1 Si1 146.75(2) . . . 7 ?
N1 Zn1 Na1 Si1 -33.25(2) . . . 7 ?
C5 Zn1 Na1 Si1 33.25(2) . . . . ?
C1 Zn1 Na1 Si1 -146.75(2) . . . . ?
N1 Zn1 Na1 Si1 33.25(2) . . . . ?
N1 Na1 Si1 C11 128.0(3) . . . . ?
N2 Na1 Si1 C11 -150.1(9) 7 . . . ?
N2 Na1 Si1 C11 -50.0(5) . . . . ?
N3 Na1 Si1 C11 -142.0(15) . . . . ?
N3 Na1 Si1 C11 -45.2(5) 7 . . . ?
C1 Na1 Si1 C11 63.2(3) . . . . ?
C14 Na1 Si1 C11 -51.2(3) . . . . ?
C14 Na1 Si1 C11 -64.5(4) 7 . . . ?
Zn1 Na1 Si1 C11 83.5(3) . . . . ?
Si1 Na1 Si1 C11 154.6(3) 7 . . . ?
N2 Na1 Si1 N1 81.9(9) 7 . . . ?
N2 Na1 Si1 N1 -178.0(4) . . . . ?
N3 Na1 Si1 N1 90.0(14) . . . . ?
N3 Na1 Si1 N1 -173.2(5) 7 . . . ?
C1 Na1 Si1 N1 -64.79(12) . . . . ?
C14 Na1 Si1 N1 -179.2(2) . . . . ?
C14 Na1 Si1 N1 167.5(3) 7 . . . ?
Zn1 Na1 Si1 N1 -44.47(11) . . . . ?
Si1 Na1 Si1 N1 26.62(12) 7 . . . ?
N1 Na1 Si1 C9 -20(2) . . . . ?
N2 Na1 Si1 C9 62(2) 7 . . . ?
N2 Na1 Si1 C9 162(2) . . . . ?
N3 Na1 Si1 C9 70(2) . . . . ?
N3 Na1 Si1 C9 167(2) 7 . . . ?
C1 Na1 Si1 C9 -85(2) . . . . ?
C14 Na1 Si1 C9 161(2) . . . . ?
C14 Na1 Si1 C9 147(2) 7 . . . ?
Zn1 Na1 Si1 C9 -65(2) . . . . ?
Si1 Na1 Si1 C9 6(2) 7 . . . ?
N1 Na1 Si1 C10A -151.6(3) . . . . ?
N2 Na1 Si1 C10A -69.7(9) 7 . . . ?
N2 Na1 Si1 C10A 30.4(5) . . . . ?
N3 Na1 Si1 C10A -61.6(15) . . . . ?
N3 Na1 Si1 C10A 35.2(6) 7 . . . ?
C1 Na1 Si1 C10A 143.6(3) . . . . ?
C14 Na1 Si1 C10A 29.2(4) . . . . ?
C14 Na1 Si1 C10A 15.9(4) 7 . . . ?
Zn1 Na1 Si1 C10A 163.9(3) . . . . ?
Si1 Na1 Si1 C10A -125.0(3) 7 . . . ?
N1 Na1 Si1 C9A -45(3) . . . . ?
N2 Na1 Si1 C9A 37(3) 7 . . . ?
N2 Na1 Si1 C9A 137(3) . . . . ?
N3 Na1 Si1 C9A 45(3) . . . . ?
N3 Na1 Si1 C9A 142(3) 7 . . . ?
C1 Na1 Si1 C9A -110(3) . . . . ?
C14 Na1 Si1 C9A 136(3) . . . . ?
C14 Na1 Si1 C9A 122(3) 7 . . . ?
Zn1 Na1 Si1 C9A -90(3) . . . . ?
Si1 Na1 Si1 C9A -19(3) 7 . . . ?
N1 Na1 Si1 C10 -118.5(3) . . . . ?
N2 Na1 Si1 C10 -36.6(9) 7 . . . ?
N2 Na1 Si1 C10 63.5(4) . . . . ?
N3 Na1 Si1 C10 -28.5(15) . . . . ?
N3 Na1 Si1 C10 68.3(5) 7 . . . ?
C1 Na1 Si1 C10 176.7(2) . . . . ?
C14 Na1 Si1 C10 62.3(3) . . . . ?
C14 Na1 Si1 C10 49.0(4) 7 . . . ?
Zn1 Na1 Si1 C10 -163.0(2) . . . . ?
Si1 Na1 Si1 C10 -91.9(2) 7 . . . ?
N1 Na1 Si1 C11A 110.0(3) . . . . ?
N2 Na1 Si1 C11A -168.1(9) 7 . . . ?
N2 Na1 Si1 C11A -68.1(5) . . . . ?
N3 Na1 Si1 C11A -160.0(15) . . . . ?
N3 Na1 Si1 C11A -63.2(5) 7 . . . ?
C1 Na1 Si1 C11A 45.2(2) . . . . ?
C14 Na1 Si1 C11A -69.2(3) . . . . ?
C14 Na1 Si1 C11A -82.5(4) 7 . . . ?
Zn1 Na1 Si1 C11A 65.5(2) . . . . ?
Si1 Na1 Si1 C11A 136.6(2) 7 . . . ?
C11 Si1 N1 Si1 -176.0(3) . . . 7 ?
C9 Si1 N1 Si1 54.6(9) . . . 7 ?
C10A Si1 N1 Si1 -85.9(4) . . . 7 ?
C9A Si1 N1 Si1 50.2(10) . . . 7 ?
C10 Si1 N1 Si1 -53.6(3) . . . 7 ?
C11A Si1 N1 Si1 165.6(3) . . . 7 ?
Na1 Si1 N1 Si1 -116.8(2) . . . 7 ?
C11 Si1 N1 Zn1 35.5(3) . . . . ?
C9 Si1 N1 Zn1 -93.8(9) . . . . ?
C10A Si1 N1 Zn1 125.7(3) . . . . ?
C9A Si1 N1 Zn1 -98.3(10) . . . . ?
C10 Si1 N1 Zn1 157.9(3) . . . . ?
C11A Si1 N1 Zn1 17.1(3) . . . . ?
Na1 Si1 N1 Zn1 94.75(13) . . . . ?
C11 Si1 N1 Na1 -59.2(3) . . . . ?
C9 Si1 N1 Na1 171.4(9) . . . . ?
C10A Si1 N1 Na1 30.9(3) . . . . ?
C9A Si1 N1 Na1 167.0(10) . . . . ?
C10 Si1 N1 Na1 63.2(3) . . . . ?
C11A Si1 N1 Na1 -77.6(3) . . . . ?
C5 Zn1 N1 Si1 -76.57(12) . . . 7 ?
C1 Zn1 N1 Si1 103.43(12) . . . 7 ?
Na1 Zn1 N1 Si1 103.43(12) . . . 7 ?
C5 Zn1 N1 Si1 76.57(12) . . . . ?
C1 Zn1 N1 Si1 -103.43(12) . . . . ?
Na1 Zn1 N1 Si1 -103.43(12) . . . . ?
C5 Zn1 N1 Na1 180.0 . . . . ?
C1 Zn1 N1 Na1 0.0 . . . . ?
N2 Na1 N1 Si1 -2.7(6) 7 . . 7 ?
N2 Na1 N1 Si1 136.1(5) . . . 7 ?
N3 Na1 N1 Si1 -10.6(7) . . . 7 ?
N3 Na1 N1 Si1 144.0(7) 7 . . 7 ?
C1 Na1 N1 Si1 -113.33(10) . . . 7 ?
C14 Na1 N1 Si1 137.2(10) . . . 7 ?
C14 Na1 N1 Si1 -3.8(11) 7 . . 7 ?
Zn1 Na1 N1 Si1 -113.33(10) . . . 7 ?
Si1 Na1 N1 Si1 133.3(2) . . . 7 ?
N2 Na1 N1 Si1 -136.1(5) 7 . . . ?
N2 Na1 N1 Si1 2.7(6) . . . . ?
N3 Na1 N1 Si1 -144.0(7) . . . . ?
N3 Na1 N1 Si1 10.6(7) 7 . . . ?
C1 Na1 N1 Si1 113.33(10) . . . . ?
C14 Na1 N1 Si1 3.8(11) . . . . ?
C14 Na1 N1 Si1 -137.2(10) 7 . . . ?
Zn1 Na1 N1 Si1 113.33(10) . . . . ?
Si1 Na1 N1 Si1 -133.3(2) 7 . . . ?
N2 Na1 N1 Zn1 110.6(5) 7 . . . ?
N2 Na1 N1 Zn1 -110.6(5) . . . . ?
N3 Na1 N1 Zn1 102.7(7) . . . . ?
N3 Na1 N1 Zn1 -102.7(7) 7 . . . ?
C1 Na1 N1 Zn1 0.0 . . . . ?
C14 Na1 N1 Zn1 -109.5(11) . . . . ?
C14 Na1 N1 Zn1 109.5(11) 7 . . . ?
Si1 Na1 N1 Zn1 113.33(10) 7 . . . ?
Si1 Na1 N1 Zn1 -113.33(10) . . . . ?
C5 Zn1 C1 C2 0.0 . . . . ?
N1 Zn1 C1 C2 180.0 . . . . ?
Na1 Zn1 C1 C2 180.0 . . . . ?
C5 Zn1 C1 Na1 180.0 . . . . ?
N1 Zn1 C1 Na1 0.0 . . . . ?
N1 Na1 C1 C2 180.000(1) . . . . ?
N2 Na1 C1 C2 44.7(4) 7 . . . ?
N2 Na1 C1 C2 -44.7(4) . . . . ?
N3 Na1 C1 C2 36.7(4) . . . . ?
N3 Na1 C1 C2 -36.7(4) 7 . . . ?
C14 Na1 C1 C2 -7.56(10) . . . . ?
C14 Na1 C1 C2 7.56(10) 7 . . . ?
Zn1 Na1 C1 C2 180.000(1) . . . . ?
Si1 Na1 C1 C2 152.099(19) 7 . . . ?
Si1 Na1 C1 C2 -152.099(19) . . . . ?
N1 Na1 C1 Zn1 0.0 . . . . ?
N2 Na1 C1 Zn1 -135.3(4) 7 . . . ?
N2 Na1 C1 Zn1 135.3(4) . . . . ?
N3 Na1 C1 Zn1 -143.3(4) . . . . ?
N3 Na1 C1 Zn1 143.3(4) 7 . . . ?
C14 Na1 C1 Zn1 172.44(10) . . . . ?
C14 Na1 C1 Zn1 -172.44(10) 7 . . . ?
Si1 Na1 C1 Zn1 -27.901(19) 7 . . . ?
Si1 Na1 C1 Zn1 27.901(18) . . . . ?
Zn1 C1 C2 C3 180.0 . . . . ?
Na1 C1 C2 C3 0.000(1) . . . . ?
C1 C2 C3 C4 -169.2(7) . . . . ?
C1 C2 C3 C4 169.2(7) . . . 7 ?
C1 Zn1 C5 C7 -35.0(4) . . . . ?
N1 Zn1 C5 C7 145.0(4) . . . . ?
Na1 Zn1 C5 C7 145.0(4) . . . . ?
C1 Zn1 C5 C7 35.0(4) . . . 7 ?
N1 Zn1 C5 C7 -145.0(4) . . . 7 ?
Na1 Zn1 C5 C7 -145.0(4) . . . 7 ?
C1 Zn1 C5 C6 159.0(3) . . . 7 ?
N1 Zn1 C5 C6 -21.0(3) . . . 7 ?
Na1 Zn1 C5 C6 -21.0(3) . . . 7 ?
C1 Zn1 C5 C6 -159.0(3) . . . . ?
N1 Zn1 C5 C6 21.0(3) . . . . ?
Na1 Zn1 C5 C6 21.0(3) . . . . ?
C1 Zn1 C5 C8 -80.8(4) . . . 7 ?
N1 Zn1 C5 C8 99.2(4) . . . 7 ?
Na1 Zn1 C5 C8 99.2(4) . . . 7 ?
C1 Zn1 C5 C8 80.8(4) . . . . ?
N1 Zn1 C5 C8 -99.2(4) . . . . ?
Na1 Zn1 C5 C8 -99.2(4) . . . . ?
N1 Na1 N2 C12 -76.7(16) . . . . ?
N2 Na1 N2 C12 75.6(13) 7 . . . ?
N3 Na1 N2 C12 83.9(16) . . . . ?
N3 Na1 N2 C12 132(7) 7 . . . ?
C1 Na1 N2 C12 -174.3(12) . . . . ?
C14 Na1 N2 C12 103.6(17) . . . . ?
C14 Na1 N2 C12 96.8(16) 7 . . . ?
Zn1 Na1 N2 C12 -135.6(13) . . . . ?
Si1 Na1 N2 C12 -30(2) 7 . . . ?
Si1 Na1 N2 C12 -75.2(14) . . . . ?
N1 Na1 N2 C13 88.6(11) . . . . ?
N2 Na1 N2 C13 -119.1(11) 7 . . . ?
N3 Na1 N2 C13 -110.8(11) . . . . ?
N3 Na1 N2 C13 -62(5) 7 . . . ?
C1 Na1 N2 C13 -9.1(12) . . . . ?
C14 Na1 N2 C13 -91.1(11) . . . . ?
C14 Na1 N2 C13 -97.9(11) 7 . . . ?
Zn1 Na1 N2 C13 29.7(12) . . . . ?
Si1 Na1 N2 C13 134.8(10) 7 . . . ?
Si1 Na1 N2 C13 90.1(11) . . . . ?
N1 Na1 N2 C14 179.7(3) . . . . ?
N2 Na1 N2 C14 -28.0(7) 7 . . . ?
N3 Na1 N2 C14 -19.7(3) . . . . ?
N3 Na1 N2 C14 29(5) 7 . . . ?
C1 Na1 N2 C14 82.1(6) . . . . ?
C14 Na1 N2 C14 -6.8(2) 7 . . . ?
Zn1 Na1 N2 C14 120.8(6) . . . . ?
Si1 Na1 N2 C14 -134.1(5) 7 . . . ?
Si1 Na1 N2 C14 -178.8(4) . . . . ?
C12 N2 C14 C15 -71.8(12) . . . . ?
C13 N2 C14 C15 165.2(9) . . . . ?
Na1 N2 C14 C15 57.5(7) . . . . ?
C12 N2 C14 Na1 -129.3(12) . . . . ?
C13 N2 C14 Na1 107.7(11) . . . . ?
N1 Na1 C14 C15 -128.3(10) . . . . ?
N2 Na1 C14 C15 16.1(5) 7 . . . ?
N2 Na1 C14 C15 -127.0(7) . . . . ?
N3 Na1 C14 C15 24.2(6) . . . . ?
N3 Na1 C14 C15 -136.7(10) 7 . . . ?
C1 Na1 C14 C15 123.7(3) . . . . ?
C14 Na1 C14 C15 32.1(3) 7 . . . ?
Zn1 Na1 C14 C15 131.4(3) . . . . ?
Si1 Na1 C14 C15 -2.1(5) 7 . . . ?
Si1 Na1 C14 C15 -125.1(3) . . . . ?
N1 Na1 C14 N2 -1.3(13) . . . . ?
N2 Na1 C14 N2 143.0(11) 7 . . . ?
N3 Na1 C14 N2 151.2(4) . . . . ?
N3 Na1 C14 N2 -9.7(14) 7 . . . ?
C1 Na1 C14 N2 -109.3(6) . . . . ?
C14 Na1 C14 N2 159.0(6) 7 . . . ?
Zn1 Na1 C14 N2 -101.6(6) . . . . ?
Si1 Na1 C14 N2 124.8(7) 7 . . . ?
Si1 Na1 C14 N2 1.8(7) . . . . ?
N2 C14 C15 N3 -77.9(9) . . . . ?
Na1 C14 C15 N3 -34.8(8) . . . . ?
C14 C15 N3 C16 -96.9(18) . . . . ?
C14 C15 N3 C17 162.5(7) . . . . ?
C14 C15 N3 Na1 50.6(7) . . . . ?
N1 Na1 N3 C15 141.8(6) . . . . ?
N2 Na1 N3 C15 107(6) 7 . . . ?
N2 Na1 N3 C15 -15.0(6) . . . . ?
N3 Na1 N3 C15 -22.6(10) 7 . . . ?
C1 Na1 N3 C15 -124.0(8) . . . . ?
C14 Na1 N3 C15 -32.1(6) . . . . ?
C14 Na1 N3 C15 -36.3(7) 7 . . . ?
Zn1 Na1 N3 C15 -155.9(7) . . . . ?
Si1 Na1 N3 C15 135.9(7) 7 . . . ?
Si1 Na1 N3 C15 82.2(14) . . . . ?
N1 Na1 N3 C16 -65.2(12) . . . . ?
N2 Na1 N3 C16 -100(6) 7 . . . ?
N2 Na1 N3 C16 138.1(12) . . . . ?
N3 Na1 N3 C16 130.4(11) 7 . . . ?
C1 Na1 N3 C16 29.0(12) . . . . ?
C14 Na1 N3 C16 120.9(12) . . . . ?
C14 Na1 N3 C16 116.8(13) 7 . . . ?
Zn1 Na1 N3 C16 -2.9(13) . . . . ?
Si1 Na1 N3 C16 -71.0(11) 7 . . . ?
Si1 Na1 N3 C16 -124.7(14) . . . . ?
N1 Na1 N3 C17 32.9(14) . . . . ?
N2 Na1 N3 C17 -2(5) 7 . . . ?
N2 Na1 N3 C17 -123.9(12) . . . . ?
N3 Na1 N3 C17 -131.5(7) 7 . . . ?
C1 Na1 N3 C17 127.0(8) . . . . ?
C14 Na1 N3 C17 -141.0(13) . . . . ?
C14 Na1 N3 C17 -145.2(16) 7 . . . ?
Zn1 Na1 N3 C17 95.2(8) . . . . ?
Si1 Na1 N3 C17 27.0(11) 7 . . . ?
Si1 Na1 N3 C17 -27(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        70.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.051
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jf386
_database_code_depnum_ccdc_archive 'CCDC 1434859'
_audit_update_record             
;
2015-11-02 deposited with the CCDC.
2015-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H52 N3 Na Zn'
_chemical_formula_weight         543.11

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'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   11.3918(2)
_cell_length_b                   12.8158(3)
_cell_length_c                   21.9314(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.897(2)
_cell_angle_gamma                90.00
_cell_volume                     3184.93(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    12890
_cell_measurement_theta_min      3.9990
_cell_measurement_theta_max      72.8620


_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_exptl_absorpt_coefficient_mu    1.341
_exptl_absorpt_correction_T_min  0.54193
_exptl_absorpt_correction_T_max  1.00000
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40601
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         6.36
_diffrn_reflns_theta_max         73.21
_reflns_number_total             11813
_reflns_number_gt                10481
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    SIR92
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  SHELXL

_refine_special_details          
;
Disorder of one of the two units required restraints to be placed
on C-C and C-N distances and on thermal displacement parameters.


 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)+(0.0451P)²+0.8261P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.033(18)
_refine_ls_number_reflns         11813
_refine_ls_number_parameters     830
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0965
_refine_ls_wR_factor_gt          0.0904
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.36049(3) 0.10697(2) 0.490890(14) 0.03241(8) Uani 1 1 d . . .
Zn2 Zn 1.14458(8) 0.39140(8) 0.98931(5) 0.04312(18) Uani 0.5321(9) 1 d P A 1
Na1 Na 0.14960(9) 0.16517(9) 0.55644(4) 0.0383(2) Uani 1 1 d . . .
Na2 Na 1.37481(11) 0.32285(11) 1.07195(5) 0.0547(3) Uani 1 1 d . . .
N1 N 0.1870(2) 0.2902(2) 0.63954(10) 0.0407(5) Uani 1 1 d . . .
N2 N -0.02601(19) 0.14894(18) 0.61221(11) 0.0371(5) Uani 1 1 d . . .
N3 N 0.18971(18) 0.13736(16) 0.45500(9) 0.0304(5) Uani 1 1 d . . .
N4 N 1.5771(2) 0.3427(2) 1.12028(11) 0.0517(6) Uani 1 1 d D A .
N5 N 1.4137(6) 0.1912(6) 1.1655(3) 0.0571(18) Uani 0.5321(9) 1 d PD A 1
N6 N 1.2906(19) 0.3521(12) 0.9741(9) 0.038(2) Uani 0.5321(9) 1 d PD A 1
C1 C 0.5053(2) 0.1456(2) 0.44919(13) 0.0402(7) Uani 1 1 d . . .
C2 C 0.5698(3) 0.2344(3) 0.48691(15) 0.0500(8) Uani 1 1 d . . .
H2A H 0.6428 0.2520 0.4692 0.075 Uiso 1 1 calc R . .
H2B H 0.5887 0.2114 0.5294 0.075 Uiso 1 1 calc R . .
H2C H 0.5186 0.2960 0.4860 0.075 Uiso 1 1 calc R . .
C3 C 0.4833(3) 0.1811(3) 0.38219(14) 0.0527(8) Uani 1 1 d . . .
H3A H 0.4413 0.2480 0.3802 0.079 Uiso 1 1 calc R . .
H3B H 0.4355 0.1287 0.3584 0.079 Uiso 1 1 calc R . .
H3C H 0.5589 0.1893 0.3651 0.079 Uiso 1 1 calc R . .
C4 C 0.5900(3) 0.0524(3) 0.45079(15) 0.0524(8) Uani 1 1 d . . .
H4A H 0.5532 -0.0043 0.4256 0.079 Uiso 1 1 calc R . .
H4B H 0.6074 0.0282 0.4931 0.079 Uiso 1 1 calc R . .
H4C H 0.6634 0.0736 0.4346 0.079 Uiso 1 1 calc R . .
C5 C 0.3700(2) 0.0408(3) 0.57577(12) 0.0382(6) Uani 1 1 d . . .
H5A H 0.315(3) 0.067(2) 0.6021(14) 0.046 Uiso 1 1 d . . .
H5B H 0.357(3) -0.037(3) 0.5718(13) 0.046 Uiso 1 1 d . . .
C6 C 0.4903(2) 0.0497(3) 0.61347(12) 0.0434(7) Uani 1 1 d . . .
H6A H 0.5512 0.0244 0.5879 0.052 Uiso 1 1 calc R . .
H6B H 0.5062 0.1245 0.6220 0.052 Uiso 1 1 calc R . .
C7 C 0.5051(3) -0.0089(3) 0.67409(13) 0.0486(7) Uani 1 1 d . . .
H7A H 0.4855 -0.0833 0.6665 0.058 Uiso 1 1 calc R . .
H7B H 0.4488 0.0194 0.7013 0.058 Uiso 1 1 calc R . .
C8 C 0.6308(3) -0.0008(3) 0.70661(14) 0.0601(9) Uani 1 1 d . . .
H8A H 0.6862 -0.0348 0.6816 0.090 Uiso 1 1 calc R . .
H8B H 0.6341 -0.0353 0.7466 0.090 Uiso 1 1 calc R . .
H8C H 0.6523 0.0728 0.7123 0.090 Uiso 1 1 calc R . .
C9 C -0.0088(3) 0.0460(2) 0.64101(14) 0.0455(7) Uani 1 1 d . . .
H9A H -0.0673 0.0356 0.6702 0.068 Uiso 1 1 calc R . .
H9B H 0.0708 0.0419 0.6627 0.068 Uiso 1 1 calc R . .
H9C H -0.0182 -0.0083 0.6094 0.068 Uiso 1 1 calc R . .
C10 C -0.1435(3) 0.1521(3) 0.57817(15) 0.0495(7) Uani 1 1 d . . .
H10A H -0.1504 0.0960 0.5477 0.074 Uiso 1 1 calc R . .
H10B H -0.1550 0.2196 0.5574 0.074 Uiso 1 1 calc R . .
H10C H -0.2036 0.1429 0.6066 0.074 Uiso 1 1 calc R . .
C11 C -0.0159(3) 0.2325(3) 0.65843(14) 0.0469(7) Uani 1 1 d . . .
H11A H -0.0632 0.2132 0.6921 0.056 Uiso 1 1 calc R . .
H11B H -0.0497 0.2974 0.6395 0.056 Uiso 1 1 calc R . .
C12 C 0.1108(3) 0.2535(2) 0.68514(13) 0.0440(7) Uani 1 1 d . . .
H12A H 0.1101 0.3066 0.7179 0.053 Uiso 1 1 calc R . .
H12B H 0.1445 0.1886 0.7041 0.053 Uiso 1 1 calc R . .
C13 C 0.3117(3) 0.2852(3) 0.66432(17) 0.0577(9) Uani 1 1 d . . .
H13A H 0.3615 0.3061 0.6325 0.086 Uiso 1 1 calc R . .
H13B H 0.3314 0.2138 0.6775 0.086 Uiso 1 1 calc R . .
H13C H 0.3253 0.3326 0.6994 0.086 Uiso 1 1 calc R . .
C14 C 0.1594(3) 0.3973(3) 0.62094(16) 0.0542(8) Uani 1 1 d . . .
H14A H 0.0773 0.4014 0.6028 0.081 Uiso 1 1 calc R . .
H14B H 0.2119 0.4193 0.5906 0.081 Uiso 1 1 calc R . .
H14C H 0.1706 0.4431 0.6568 0.081 Uiso 1 1 calc R . .
C15 C 0.1844(2) 0.2226(2) 0.41019(11) 0.0312(5) Uani 1 1 d . . .
H15 H 0.2339 0.2029 0.3769 0.037 Uiso 1 1 calc R . .
C16 C 0.2378(2) 0.3209(2) 0.44220(13) 0.0394(6) Uani 1 1 d . . .
H16A H 0.1877 0.3438 0.4734 0.059 Uiso 1 1 calc R . .
H16B H 0.2427 0.3764 0.4119 0.059 Uiso 1 1 calc R . .
H16C H 0.3170 0.3050 0.4618 0.059 Uiso 1 1 calc R . .
C17 C 0.0609(2) 0.2507(2) 0.38083(12) 0.0314(5) Uani 1 1 d . . .
C18 C -0.0354(2) 0.2553(2) 0.41451(13) 0.0387(6) Uani 1 1 d . . .
H18 H -0.0258 0.2376 0.4568 0.046 Uiso 1 1 calc R . .
C19 C -0.1460(3) 0.2856(3) 0.38739(16) 0.0483(8) Uani 1 1 d . . .
H19 H -0.2111 0.2882 0.4112 0.058 Uiso 1 1 calc R . .
C20 C -0.1614(3) 0.3116(3) 0.32647(15) 0.0486(8) Uani 1 1 d . . .
H20 H -0.2367 0.3329 0.3081 0.058 Uiso 1 1 calc R . .
C21 C -0.0674(3) 0.3068(3) 0.29215(14) 0.0478(7) Uani 1 1 d . . .
H21 H -0.0778 0.3241 0.2498 0.057 Uiso 1 1 calc R . .
C22 C 0.0425(3) 0.2767(2) 0.31907(12) 0.0377(6) Uani 1 1 d . . .
H22 H 0.1068 0.2738 0.2948 0.045 Uiso 1 1 calc R . .
C23 C 0.1278(2) 0.0433(2) 0.42963(11) 0.0304(5) Uani 1 1 d . . .
H23 H 0.0486 0.0662 0.4103 0.036 Uiso 1 1 calc R . .
C24 C 0.1069(3) -0.0310(2) 0.48193(12) 0.0429(7) Uani 1 1 d . . .
H24A H 0.1814 -0.0428 0.5075 0.064 Uiso 1 1 calc R . .
H24B H 0.0766 -0.0976 0.4649 0.064 Uiso 1 1 calc R . .
H24C H 0.0492 -0.0002 0.5069 0.064 Uiso 1 1 calc R . .
C25 C 0.1897(2) -0.0119(2) 0.38004(12) 0.0348(6) Uani 1 1 d . . .
C26 C 0.1465(3) -0.0024(2) 0.31887(12) 0.0431(7) Uani 1 1 d . . .
H26 H 0.0779 0.0384 0.3081 0.052 Uiso 1 1 calc R . .
C27 C 0.2016(4) -0.0517(3) 0.27297(15) 0.0594(9) Uani 1 1 d . . .
H27 H 0.1714 -0.0437 0.2312 0.071 Uiso 1 1 calc R . .
C28 C 0.2999(4) -0.1119(3) 0.28817(18) 0.0679(11) Uani 1 1 d . . .
H28 H 0.3376 -0.1458 0.2570 0.081 Uiso 1 1 calc R . .
C29 C 0.3439(3) -0.1231(3) 0.34889(19) 0.0619(10) Uani 1 1 d . . .
H29 H 0.4116 -0.1651 0.3594 0.074 Uiso 1 1 calc R . .
C30 C 0.2895(3) -0.0733(2) 0.39443(15) 0.0469(7) Uani 1 1 d . . .
H30 H 0.3207 -0.0811 0.4360 0.056 Uiso 1 1 calc R . .
C31 C 0.9886(6) 0.3618(5) 0.9402(5) 0.0569(18) Uani 0.5321(9) 1 d PD A 1
C32 C 0.9319(7) 0.2768(8) 0.9763(4) 0.073(2) Uani 0.5321(9) 1 d PD A 1
H32A H 0.8491 0.2683 0.9600 0.110 Uiso 0.5321(9) 1 calc PR A 1
H32B H 0.9363 0.2967 1.0196 0.110 Uiso 0.5321(9) 1 calc PR A 1
H32C H 0.9740 0.2108 0.9724 0.110 Uiso 0.5321(9) 1 calc PR A 1
C33 C 0.9070(7) 0.4579(6) 0.9382(5) 0.081(2) Uani 0.5321(9) 1 d PD A 1
H33A H 0.9348 0.5103 0.9105 0.122 Uiso 0.5321(9) 1 calc PR A 1
H33B H 0.9081 0.4875 0.9795 0.122 Uiso 0.5321(9) 1 calc PR A 1
H33C H 0.8263 0.4370 0.9234 0.122 Uiso 0.5321(9) 1 calc PR A 1
C34 C 0.9920(8) 0.3250(7) 0.8741(4) 0.071(2) Uani 0.5321(9) 1 d PD A 1
H34A H 1.0401 0.2616 0.8737 0.107 Uiso 0.5321(9) 1 calc PR A 1
H34B H 1.0265 0.3798 0.8503 0.107 Uiso 0.5321(9) 1 calc PR A 1
H34C H 0.9116 0.3100 0.8559 0.107 Uiso 0.5321(9) 1 calc PR A 1
C35 C 1.1635(6) 0.4348(7) 1.0802(3) 0.0660(15) Uani 0.5321(9) 1 d PDU A 1
H35A H 1.1890 0.3733 1.1055 0.079 Uiso 0.5321(9) 1 calc PR A 1
H35B H 1.2266 0.4880 1.0865 0.079 Uiso 0.5321(9) 1 calc PR A 1
C36 C 1.0529(6) 0.4782(6) 1.1024(3) 0.0649(13) Uani 0.5321(9) 1 d PDU A 1
H36A H 0.9880 0.4282 1.0911 0.078 Uiso 0.5321(9) 1 calc PR A 1
H36B H 1.0329 0.5437 1.0797 0.078 Uiso 0.5321(9) 1 calc PR A 1
C37 C 1.0549(11) 0.5013(9) 1.1706(3) 0.076(2) Uani 0.5321(9) 1 d PDU A 1
H37A H 1.1190 0.5515 1.1829 0.091 Uiso 0.5321(9) 1 calc PR A 1
H37B H 1.0715 0.4361 1.1941 0.091 Uiso 0.5321(9) 1 calc PR A 1
C38 C 0.937(2) 0.547(3) 1.1858(17) 0.072(3) Uani 0.5321(9) 1 d PDU A 1
H38A H 0.9110 0.6004 1.1556 0.108 Uiso 0.5321(9) 1 calc PR A 1
H38B H 0.9473 0.5779 1.2268 0.108 Uiso 0.5321(9) 1 calc PR A 1
H38C H 0.8782 0.4910 1.1847 0.108 Uiso 0.5321(9) 1 calc PR A 1
C39 C 1.4220(9) 0.0879(6) 1.1390(5) 0.076(3) Uani 0.5321(9) 1 d PD A 1
H39A H 1.4829 0.0879 1.1105 0.113 Uiso 0.5321(9) 1 calc PR A 1
H39B H 1.3458 0.0689 1.1169 0.113 Uiso 0.5321(9) 1 calc PR A 1
H39C H 1.4428 0.0371 1.1717 0.113 Uiso 0.5321(9) 1 calc PR A 1
C40 C 1.3230(8) 0.1889(8) 1.2085(4) 0.080(3) Uani 0.5321(9) 1 d PD A 1
H40A H 1.2473 0.1679 1.1867 0.119 Uiso 0.5321(9) 1 calc PR A 1
H40B H 1.3153 0.2585 1.2262 0.119 Uiso 0.5321(9) 1 calc PR A 1
H40C H 1.3459 0.1389 1.2414 0.119 Uiso 0.5321(9) 1 calc PR A 1
C41 C 1.5281(8) 0.2236(9) 1.1986(4) 0.068(3) Uani 0.5321(9) 1 d PD A 1
H41A H 1.5583 0.1656 1.2256 0.082 Uiso 0.5321(9) 1 calc PR A 1
H41B H 1.5137 0.2837 1.2252 0.082 Uiso 0.5321(9) 1 calc PR A 1
C42 C 1.6222(9) 0.2536(9) 1.1585(6) 0.062(3) Uani 0.5321(9) 1 d PD A 1
H42A H 1.6955 0.2736 1.1840 0.074 Uiso 0.5321(9) 1 calc PR A 1
H42B H 1.6400 0.1941 1.1321 0.074 Uiso 0.5321(9) 1 calc PR A 1
C43 C 1.5736(15) 0.4461(9) 1.1506(7) 0.056(6) Uani 0.5321(9) 1 d PD A 1
H43A H 1.6470 0.4569 1.1773 0.084 Uiso 0.5321(9) 1 calc PR A 1
H43B H 1.5065 0.4486 1.1751 0.084 Uiso 0.5321(9) 1 calc PR A 1
H43C H 1.5651 0.5010 1.1194 0.084 Uiso 0.5321(9) 1 calc PR A 1
C44 C 1.6695(15) 0.3476(17) 1.0778(9) 0.053(4) Uani 0.5321(9) 1 d PD A 1
H44A H 1.7463 0.3600 1.1011 0.080 Uiso 0.5321(9) 1 calc PR A 1
H44B H 1.6519 0.4047 1.0485 0.080 Uiso 0.5321(9) 1 calc PR A 1
H44C H 1.6717 0.2814 1.0555 0.080 Uiso 0.5321(9) 1 calc PR A 1
C45 C 1.3309(8) 0.4500(8) 0.9486(4) 0.041(2) Uani 0.5321(9) 1 d PD A 1
H45 H 1.3968 0.4302 0.9241 0.049 Uiso 0.5321(9) 1 calc PR A 1
C46 C 1.3855(16) 0.5240(11) 0.9986(6) 0.055(4) Uani 0.5321(9) 1 d PD A 1
H46A H 1.3329 0.5298 1.0311 0.083 Uiso 0.5321(9) 1 calc PR A 1
H46B H 1.3965 0.5931 0.9808 0.083 Uiso 0.5321(9) 1 calc PR A 1
H46C H 1.4621 0.4965 1.0158 0.083 Uiso 0.5321(9) 1 calc PR A 1
C47 C 1.2368(3) 0.5049(3) 0.90243(15) 0.0379(12) Uani 0.5321(9) 1 d PG A 1
C48 C 1.1528(3) 0.5684(3) 0.92550(12) 0.0508(15) Uani 0.5321(9) 1 d PG A 1
H48 H 1.1546 0.5790 0.9684 0.061 Uiso 0.5321(9) 1 calc PR A 1
C49 C 1.0662(3) 0.6162(3) 0.88573(17) 0.0569(15) Uani 0.5321(9) 1 d PG A 1
H49 H 1.0088 0.6596 0.9015 0.068 Uiso 0.5321(9) 1 calc PR A 1
C50 C 1.0637(4) 0.6006(4) 0.82289(15) 0.0634(17) Uani 0.5321(9) 1 d PG A 1
H50 H 1.0045 0.6333 0.7957 0.076 Uiso 0.5321(9) 1 calc PR A 1
C51 C 1.1476(4) 0.5371(4) 0.79981(12) 0.0631(15) Uani 0.5321(9) 1 d PG A 1
H51 H 1.1459 0.5265 0.7569 0.076 Uiso 0.5321(9) 1 calc PR A 1
C52 C 1.2342(3) 0.4893(3) 0.83958(16) 0.0487(14) Uani 0.5321(9) 1 d PG A 1
H52 H 1.2916 0.4459 0.8238 0.058 Uiso 0.5321(9) 1 calc PR A 1
C53 C 1.2881(3) 0.2687(3) 0.92397(15) 0.0523(8) Uani 1 1 d . . .
H53 H 1.2234 0.2866 0.8914 0.063 Uiso 1 1 calc R A 1
C54 C 1.2514(3) 0.1711(3) 0.95724(16) 0.0546(8) Uani 1 1 d . A .
H54A H 1.3143 0.1515 0.9891 0.082 Uiso 1 1 calc R . .
H54B H 1.2376 0.1137 0.9278 0.082 Uiso 1 1 calc R . .
H54C H 1.1788 0.1853 0.9761 0.082 Uiso 1 1 calc R . .
C55 C 1.3983(3) 0.2448(2) 0.89321(14) 0.0478(7) Uani 1 1 d . A .
C56 C 1.5088(3) 0.2454(3) 0.92566(15) 0.0540(8) Uani 1 1 d . . .
H56 H 1.5161 0.2621 0.9681 0.065 Uiso 1 1 calc R A .
C57 C 1.6088(3) 0.2221(3) 0.89777(17) 0.0654(10) Uani 1 1 d . A .
H57 H 1.6837 0.2230 0.9213 0.079 Uiso 1 1 calc R . .
C58 C 1.6018(3) 0.1979(3) 0.83686(17) 0.0647(10) Uani 1 1 d . . .
H58 H 1.6708 0.1820 0.8178 0.078 Uiso 1 1 calc R A .
C59 C 1.4919(4) 0.1970(3) 0.80357(17) 0.0659(10) Uani 1 1 d . A .
H59 H 1.4851 0.1802 0.7612 0.079 Uiso 1 1 calc R . .
C60 C 1.3919(3) 0.2203(3) 0.83150(16) 0.0562(9) Uani 1 1 d . . .
H60 H 1.3171 0.2194 0.8079 0.067 Uiso 1 1 calc R A .
Zn3 Zn 1.13949(10) 0.37371(9) 1.01890(5) 0.04312(18) Uani 0.4679(9) 1 d P A 2
C36A C 1.0845(7) 0.4187(6) 1.1508(3) 0.0649(13) Uani 0.4679(9) 1 d PD A 2
H36C H 1.0142 0.3766 1.1363 0.078 Uiso 0.4679(9) 1 calc PR A 2
H36D H 1.1095 0.3993 1.1938 0.078 Uiso 0.4679(9) 1 calc PR A 2
C35A C 1.1842(7) 0.3962(8) 1.1111(3) 0.0660(15) Uani 0.4679(9) 1 d PD A 2
H35C H 1.2264 0.3332 1.1276 0.079 Uiso 0.4679(9) 1 calc PR A 2
H35D H 1.2407 0.4550 1.1160 0.079 Uiso 0.4679(9) 1 calc PR A 2
C31A C 0.9729(6) 0.3449(6) 0.9787(4) 0.0487(17) Uani 0.4679(9) 1 d PD A 2
C39A C 1.3645(8) 0.1102(8) 1.1351(5) 0.070(3) Uani 0.4679(9) 1 d PD A 2
H39D H 1.3685 0.0607 1.1693 0.104 Uiso 0.4679(9) 1 calc PR A 2
H39E H 1.4341 0.1015 1.1127 0.104 Uiso 0.4679(9) 1 calc PR A 2
H39F H 1.2930 0.0969 1.1074 0.104 Uiso 0.4679(9) 1 calc PR A 2
N5A N 1.3614(6) 0.2169(7) 1.1588(4) 0.053(2) Uani 0.4679(9) 1 d PD A 2
C40A C 1.2613(8) 0.2260(9) 1.1956(5) 0.071(3) Uani 0.4679(9) 1 d PD A 2
H40D H 1.1874 0.2156 1.1692 0.107 Uiso 0.4679(9) 1 calc PR A 2
H40E H 1.2614 0.2955 1.2142 0.107 Uiso 0.4679(9) 1 calc PR A 2
H40F H 1.2683 0.1729 1.2280 0.107 Uiso 0.4679(9) 1 calc PR A 2
C45A C 1.3639(8) 0.4489(8) 0.9328(4) 0.0283(17) Uani 0.4679(9) 1 d PD A 2
H45A H 1.4428 0.4257 0.9217 0.034 Uiso 0.4679(9) 1 calc PR A 2
C34A C 0.9641(8) 0.3221(10) 0.9099(4) 0.073(3) Uani 0.4679(9) 1 d PD A 2
H34D H 1.0100 0.2594 0.9027 0.110 Uiso 0.4679(9) 1 calc PR A 2
H34E H 0.9954 0.3814 0.8885 0.110 Uiso 0.4679(9) 1 calc PR A 2
H34F H 0.8813 0.3107 0.8944 0.110 Uiso 0.4679(9) 1 calc PR A 2
C42A C 1.5780(8) 0.2600(8) 1.1677(5) 0.044(3) Uani 0.4679(9) 1 d PD A 2
H42C H 1.6438 0.2754 1.1995 0.053 Uiso 0.4679(9) 1 calc PR A 2
H42D H 1.5969 0.1932 1.1483 0.053 Uiso 0.4679(9) 1 calc PR A 2
C37A C 1.0539(13) 0.5324(8) 1.1471(5) 0.076(2) Uani 0.4679(9) 1 d PD A 2
H37C H 1.0342 0.5528 1.1038 0.091 Uiso 0.4679(9) 1 calc PR A 2
H37D H 1.1227 0.5743 1.1641 0.091 Uiso 0.4679(9) 1 calc PR A 2
C41A C 1.4691(7) 0.2430(8) 1.1997(4) 0.050(2) Uani 0.4679(9) 1 d PD A 2
H41C H 1.4848 0.1859 1.2298 0.060 Uiso 0.4679(9) 1 calc PR A 2
H41D H 1.4537 0.3071 1.2228 0.060 Uiso 0.4679(9) 1 calc PR A 2
C38A C 0.949(3) 0.555(4) 1.1832(19) 0.072(3) Uani 0.4679(9) 1 d PD A 2
H38D H 0.8807 0.5139 1.1659 0.108 Uiso 0.4679(9) 1 calc PR A 2
H38E H 0.9297 0.6292 1.1806 0.108 Uiso 0.4679(9) 1 calc PR A 2
H38F H 0.9690 0.5352 1.2262 0.108 Uiso 0.4679(9) 1 calc PR A 2
C32A C 0.9260(8) 0.2495(7) 1.0114(4) 0.059(2) Uani 0.4679(9) 1 d PD A 2
H32D H 0.9250 0.2651 1.0551 0.089 Uiso 0.4679(9) 1 calc PR A 2
H32E H 0.9774 0.1894 1.0066 0.089 Uiso 0.4679(9) 1 calc PR A 2
H32F H 0.8458 0.2333 0.9934 0.089 Uiso 0.4679(9) 1 calc PR A 2
C33A C 0.8917(6) 0.4384(7) 0.9884(4) 0.065(2) Uani 0.4679(9) 1 d PD A 2
H33D H 0.8121 0.4239 0.9689 0.098 Uiso 0.4679(9) 1 calc PR A 2
H33E H 0.9227 0.5011 0.9701 0.098 Uiso 0.4679(9) 1 calc PR A 2
H33F H 0.8887 0.4497 1.0324 0.098 Uiso 0.4679(9) 1 calc PR A 2
C43A C 1.573(2) 0.4422(9) 1.1544(8) 0.067(8) Uani 0.4679(9) 1 d PD A 2
H43D H 1.6372 0.4439 1.1876 0.101 Uiso 0.4679(9) 1 calc PR A 2
H43E H 1.4970 0.4477 1.1716 0.101 Uiso 0.4679(9) 1 calc PR A 2
H43F H 1.5813 0.5008 1.1264 0.101 Uiso 0.4679(9) 1 calc PR A 2
C46A C 1.3885(18) 0.5323(13) 0.9822(6) 0.049(4) Uani 0.4679(9) 1 d PD A 2
H46D H 1.3137 0.5563 0.9958 0.074 Uiso 0.4679(9) 1 calc PR A 2
H46E H 1.4294 0.5914 0.9654 0.074 Uiso 0.4679(9) 1 calc PR A 2
H46F H 1.4380 0.5028 1.0172 0.074 Uiso 0.4679(9) 1 calc PR A 2
C44A C 1.6807(17) 0.344(2) 1.0859(12) 0.077(8) Uani 0.4679(9) 1 d PD A 2
H44D H 1.7518 0.3557 1.1141 0.115 Uiso 0.4679(9) 1 calc PR A 2
H44E H 1.6724 0.4004 1.0555 0.115 Uiso 0.4679(9) 1 calc PR A 2
H44F H 1.6870 0.2770 1.0649 0.115 Uiso 0.4679(9) 1 calc PR A 2
N6A N 1.312(2) 0.3579(14) 0.9609(10) 0.038(3) Uani 0.4679(9) 1 d PD A 2
C47A C 1.3003(5) 0.4950(4) 0.87490(18) 0.0563(18) Uani 0.4679(9) 1 d PG A 2
C48A C 1.1945(5) 0.5485(4) 0.8760(2) 0.077(3) Uani 0.4679(9) 1 d PG A 2
H48A H 1.1603 0.5563 0.9135 0.093 Uiso 0.4679(9) 1 calc PR A 2
C49A C 1.1386(4) 0.5907(4) 0.8223(3) 0.0631(15) Uani 0.4679(9) 1 d PG A 2
H49A H 1.0662 0.6273 0.8230 0.076 Uiso 0.4679(9) 1 calc PR A 2
C50A C 1.1886(6) 0.5793(4) 0.7674(2) 0.094(4) Uani 0.4679(9) 1 d PG A 2
H50A H 1.1504 0.6082 0.7307 0.113 Uiso 0.4679(9) 1 calc PR A 2
C51A C 1.2944(6) 0.5258(4) 0.76634(17) 0.085(3) Uani 0.4679(9) 1 d PG A 2
H51A H 1.3286 0.5180 0.7289 0.102 Uiso 0.4679(9) 1 calc PR A 2
C52A C 1.3503(4) 0.4836(4) 0.8201(2) 0.064(2) Uani 0.4679(9) 1 d PG A 2
H52A H 1.4227 0.4470 0.8193 0.076 Uiso 0.4679(9) 1 calc PR A 2


_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 2.028(3) . ?
Zn1 C5 2.038(3) . ?
Zn1 N3 2.059(2) . ?
Zn1 Na1 3.0173(11) . ?
Zn2 N6 1.802(19) . ?
Zn2 C31 2.017(7) . ?
Zn2 C35 2.060(7) . ?
Zn2 C45 2.501(8) . ?
Zn2 Na2 3.1557(16) . ?
Na1 N3 2.344(2) . ?
Na1 N1 2.432(3) . ?
Na1 N2 2.459(2) . ?
Na1 C5 2.968(3) . ?
Na1 C12 3.115(3) . ?
Na1 H5A 2.40(3) . ?
Na2 N6 2.29(2) . ?
Na2 N5A 2.357(9) . ?
Na2 N4 2.448(3) . ?
Na2 N6A 2.51(2) . ?
Na2 C35A 2.592(7) . ?
Na2 N5 2.657(7) . ?
Na2 C35 2.825(7) . ?
Na2 Zn3 2.8851(17) . ?
N1 C14 1.456(4) . ?
N1 C12 1.468(4) . ?
N1 C13 1.469(4) . ?
N2 C10 1.464(4) . ?
N2 C9 1.467(4) . ?
N2 C11 1.470(4) . ?
N3 C15 1.466(3) . ?
N3 C23 1.476(3) . ?
N4 C44A 1.465(9) . ?
N4 C42 1.477(8) . ?
N4 C44 1.478(8) . ?
N4 C43A 1.482(9) . ?
N4 C42A 1.484(7) . ?
N4 C43 1.485(7) . ?
N5 C39 1.453(8) . ?
N5 C40 1.470(8) . ?
N5 C41 1.484(8) . ?
N6 C45 1.467(8) . ?
N6 C53 1.53(2) . ?
C1 C3 1.534(4) . ?
C1 C4 1.534(4) . ?
C1 C2 1.547(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.530(4) . ?
C5 H5A 0.95(3) . ?
C5 H5B 1.01(4) . ?
C6 C7 1.521(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.536(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.525(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.529(3) . ?
C15 C16 1.536(4) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.386(4) . ?
C17 C22 1.390(4) . ?
C18 C19 1.392(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.371(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.372(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.528(4) . ?
C23 C25 1.530(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.386(4) . ?
C25 C30 1.392(4) . ?
C26 C27 1.392(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.372(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.529(8) . ?
C31 C34 1.529(8) . ?
C31 C33 1.541(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.503(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.522(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.529(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.505(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.533(8) . ?
C45 C47 1.564(11) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C48 C49 1.3900 . ?
C48 H48 0.9500 . ?
C49 C50 1.3900 . ?
C49 H49 0.9500 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 C52 1.3900 . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 N6A 1.41(2) . ?
C53 C55 1.516(5) . ?
C53 C54 1.529(5) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.381(4) . ?
C55 C60 1.384(5) . ?
C56 C57 1.380(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.366(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.383(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.380(5) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
Zn3 C31A 2.043(7) . ?
Zn3 C35A 2.054(8) . ?
Zn3 N6A 2.454(17) . ?
C36A C37A 1.499(9) . ?
C36A C35A 1.528(8) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C31A C34A 1.529(8) . ?
C31A C32A 1.541(8) . ?
C31A C33A 1.542(7) . ?
C39A N5A 1.465(9) . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
N5A C40A 1.468(8) . ?
N5A C41A 1.482(8) . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C45A N6A 1.474(8) . ?
C45A C47A 1.515(11) . ?
C45A C46A 1.527(9) . ?
C45A H45A 1.0000 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C42A C41A 1.502(8) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C37A C38A 1.527(9) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C47A C48A 1.3900 . ?
C47A C52A 1.3900 . ?
C48A C49A 1.3900 . ?
C48A H48A 0.9500 . ?
C49A C50A 1.3900 . ?
C49A H49A 0.9500 . ?
C50A C51A 1.3900 . ?
C50A H50A 0.9500 . ?
C51A C52A 1.3900 . ?
C51A H51A 0.9500 . ?
C52A H52A 0.9500 . ?

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 122.96(11) . . ?
C1 Zn1 N3 124.17(10) . . ?
C5 Zn1 N3 112.78(10) . . ?
C1 Zn1 Na1 151.49(9) . . ?
C5 Zn1 Na1 68.78(9) . . ?
N3 Zn1 Na1 50.82(6) . . ?
N6 Zn2 C31 128.9(8) . . ?
N6 Zn2 C35 104.4(8) . . ?
C31 Zn2 C35 124.5(3) . . ?
N6 Zn2 C45 35.4(3) . . ?
C31 Zn2 C45 126.8(3) . . ?
C35 Zn2 C45 104.9(3) . . ?
N6 Zn2 Na2 45.6(7) . . ?
C31 Zn2 Na2 152.7(2) . . ?
C35 Zn2 Na2 61.41(19) . . ?
C45 Zn2 Na2 66.6(2) . . ?
N3 Na1 N1 140.85(9) . . ?
N3 Na1 N2 135.01(8) . . ?
N1 Na1 N2 76.79(8) . . ?
N3 Na1 C5 79.01(8) . . ?
N1 Na1 C5 99.60(9) . . ?
N2 Na1 C5 127.10(9) . . ?
N3 Na1 Zn1 42.93(5) . . ?
N1 Na1 Zn1 115.69(7) . . ?
N2 Na1 Zn1 160.83(7) . . ?
C5 Na1 Zn1 39.81(5) . . ?
N3 Na1 C12 167.19(9) . . ?
N1 Na1 C12 27.30(8) . . ?
N2 Na1 C12 51.78(8) . . ?
C5 Na1 C12 105.23(9) . . ?
Zn1 Na1 C12 135.71(7) . . ?
N3 Na1 H5A 95.4(8) . . ?
N1 Na1 H5A 88.0(7) . . ?
N2 Na1 H5A 113.2(8) . . ?
C5 Na1 H5A 16.5(7) . . ?
Zn1 Na1 H5A 55.8(8) . . ?
C12 Na1 H5A 89.6(7) . . ?
N6 Na2 N5A 142.7(4) . . ?
N6 Na2 N4 132.3(4) . . ?
N5A Na2 N4 81.16(19) . . ?
N6 Na2 N6A 8.1(8) . . ?
N5A Na2 N6A 148.4(4) . . ?
N4 Na2 N6A 124.4(4) . . ?
N6 Na2 C35A 88.1(5) . . ?
N5A Na2 C35A 79.3(3) . . ?
N4 Na2 C35A 127.0(2) . . ?
N6A Na2 C35A 95.2(5) . . ?
N6 Na2 N5 148.0(4) . . ?
N5A Na2 N5 14.10(18) . . ?
N4 Na2 N5 69.93(17) . . ?
N6A Na2 N5 150.6(5) . . ?
C35A Na2 N5 93.1(2) . . ?
N6 Na2 C35 72.5(5) . . ?
N5A Na2 C35 96.6(2) . . ?
N4 Na2 C35 133.61(19) . . ?
N6A Na2 C35 79.1(5) . . ?
C35A Na2 C35 17.4(2) . . ?
N5 Na2 C35 110.4(2) . . ?
N6 Na2 Zn3 45.8(4) . . ?
N5A Na2 Zn3 108.74(17) . . ?
N4 Na2 Zn3 160.94(9) . . ?
N6A Na2 Zn3 53.6(5) . . ?
C35A Na2 Zn3 43.64(17) . . ?
N5 Na2 Zn3 121.94(17) . . ?
C35 Na2 Zn3 31.61(15) . . ?
N6 Na2 Zn2 34.2(4) . . ?
N5A Na2 Zn2 120.36(18) . . ?
N4 Na2 Zn2 155.41(9) . . ?
N6A Na2 Zn2 41.8(5) . . ?
C35A Na2 Zn2 54.14(17) . . ?
N5 Na2 Zn2 133.07(17) . . ?
C35 Na2 Zn2 39.82(14) . . ?
Zn3 Na2 Zn2 12.19(2) . . ?
C14 N1 C12 111.6(2) . . ?
C14 N1 C13 108.5(3) . . ?
C12 N1 C13 110.5(2) . . ?
C14 N1 Na1 113.26(19) . . ?
C12 N1 Na1 103.26(17) . . ?
C13 N1 Na1 109.67(19) . . ?
C10 N2 C9 108.6(2) . . ?
C10 N2 C11 109.5(2) . . ?
C9 N2 C11 111.1(2) . . ?
C10 N2 Na1 119.44(18) . . ?
C9 N2 Na1 102.14(16) . . ?
C11 N2 Na1 105.74(16) . . ?
C15 N3 C23 111.74(19) . . ?
C15 N3 Zn1 111.65(15) . . ?
C23 N3 Zn1 112.69(15) . . ?
C15 N3 Na1 121.62(15) . . ?
C23 N3 Na1 110.48(14) . . ?
Zn1 N3 Na1 86.25(7) . . ?
C44A N4 C42 92.9(14) . . ?
C44A N4 C44 8(2) . . ?
C42 N4 C44 99.3(11) . . ?
C44A N4 C43A 108.6(14) . . ?
C42 N4 C43A 114.0(10) . . ?
C44 N4 C43A 110.1(12) . . ?
C44A N4 C42A 114.9(14) . . ?
C42 N4 C42A 22.1(5) . . ?
C44 N4 C42A 121.2(11) . . ?
C43A N4 C42A 105.0(9) . . ?
C44A N4 C43 106.2(13) . . ?
C42 N4 C43 117.4(9) . . ?
C44 N4 C43 107.3(11) . . ?
C43A N4 C43 3.8(14) . . ?
C42A N4 C43 108.8(9) . . ?
C44A N4 Na2 123.4(11) . . ?
C42 N4 Na2 115.0(5) . . ?
C44 N4 Na2 115.6(9) . . ?
C43A N4 Na2 103.3(10) . . ?
C42A N4 Na2 99.7(4) . . ?
C43 N4 Na2 102.7(7) . . ?
C39 N5 C40 108.5(8) . . ?
C39 N5 C41 111.2(7) . . ?
C40 N5 C41 109.3(7) . . ?
C39 N5 Na2 106.4(5) . . ?
C40 N5 Na2 115.8(5) . . ?
C41 N5 Na2 105.6(6) . . ?
C45 N6 C53 107.8(10) . . ?
C45 N6 Zn2 99.3(11) . . ?
C53 N6 Zn2 112.2(13) . . ?
C45 N6 Na2 112.4(13) . . ?
C53 N6 Na2 122.3(11) . . ?
Zn2 N6 Na2 100.3(7) . . ?
C3 C1 C4 107.1(3) . . ?
C3 C1 C2 108.5(3) . . ?
C4 C1 C2 107.3(2) . . ?
C3 C1 Zn1 116.33(19) . . ?
C4 C1 Zn1 109.7(2) . . ?
C2 C1 Zn1 107.57(19) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Zn1 115.02(19) . . ?
C6 C5 Na1 137.3(2) . . ?
Zn1 C5 Na1 71.41(8) . . ?
C6 C5 H5A 104.6(18) . . ?
Zn1 C5 H5A 115.6(18) . . ?
Na1 C5 H5A 45.8(18) . . ?
C6 C5 H5B 103.7(17) . . ?
Zn1 C5 H5B 109.7(17) . . ?
Na1 C5 H5B 113.7(17) . . ?
H5A C5 H5B 107(3) . . ?
C7 C6 C5 116.6(2) . . ?
C7 C6 H6A 108.1 . . ?
C5 C6 H6A 108.1 . . ?
C7 C6 H6B 108.1 . . ?
C5 C6 H6B 108.1 . . ?
H6A C6 H6B 107.3 . . ?
C6 C7 C8 112.8(3) . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 113.4(2) . . ?
N2 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
N2 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N1 C12 C11 113.4(2) . . ?
N1 C12 Na1 49.45(13) . . ?
C11 C12 Na1 78.71(15) . . ?
N1 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
Na1 C12 H12A 156.9 . . ?
N1 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
Na1 C12 H12B 89.4 . . ?
H12A C12 H12B 107.7 . . ?
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 . . ?
N3 C15 C17 115.5(2) . . ?
N3 C15 C16 108.5(2) . . ?
C17 C15 C16 107.6(2) . . ?
N3 C15 H15 108.3 . . ?
C17 C15 H15 108.3 . . ?
C16 C15 H15 108.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 117.4(2) . . ?
C18 C17 C15 122.0(2) . . ?
C22 C17 C15 120.5(2) . . ?
C17 C18 C19 121.1(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 121.5(3) . . ?
C21 C22 H22 119.2 . . ?
C17 C22 H22 119.2 . . ?
N3 C23 C24 109.3(2) . . ?
N3 C23 C25 114.1(2) . . ?
C24 C23 C25 111.3(2) . . ?
N3 C23 H23 107.2 . . ?
C24 C23 H23 107.2 . . ?
C25 C23 H23 107.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 118.0(3) . . ?
C26 C25 C23 120.2(3) . . ?
C30 C25 C23 121.8(2) . . ?
C25 C26 C27 121.2(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 119.9(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 120.8(3) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C32 C31 C34 108.9(7) . . ?
C32 C31 C33 107.4(7) . . ?
C34 C31 C33 107.1(8) . . ?
C32 C31 Zn2 104.7(6) . . ?
C34 C31 Zn2 117.2(5) . . ?
C33 C31 Zn2 111.1(5) . . ?
C36 C35 Zn2 113.9(4) . . ?
C36 C35 Na2 163.2(5) . . ?
Zn2 C35 Na2 78.8(2) . . ?
C36 C35 H35A 108.8 . . ?
Zn2 C35 H35A 108.8 . . ?
Na2 C35 H35A 55.1 . . ?
C36 C35 H35B 108.8 . . ?
Zn2 C35 H35B 108.8 . . ?
Na2 C35 H35B 75.3 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 C37 117.4(7) . . ?
C35 C36 H36A 107.9 . . ?
C37 C36 H36A 107.9 . . ?
C35 C36 H36B 107.9 . . ?
C37 C36 H36B 107.9 . . ?
H36A C36 H36B 107.2 . . ?
C36 C37 C38 111.3(17) . . ?
C36 C37 H37A 109.4 . . ?
C38 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
C38 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
N5 C41 C42 115.2(8) . . ?
N5 C41 H41A 108.5 . . ?
C42 C41 H41A 108.5 . . ?
N5 C41 H41B 108.5 . . ?
C42 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
N4 C42 C41 107.6(7) . . ?
N4 C42 H42A 110.2 . . ?
C41 C42 H42A 110.2 . . ?
N4 C42 H42B 110.2 . . ?
C41 C42 H42B 110.2 . . ?
H42A C42 H42B 108.5 . . ?
N4 C43 H43A 109.5 . . ?
N4 C43 H43B 109.5 . . ?
N4 C43 H43C 109.5 . . ?
N4 C44 H44A 109.5 . . ?
N4 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N4 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N6 C45 C46 112.1(12) . . ?
N6 C45 C47 114.3(12) . . ?
C46 C45 C47 112.7(10) . . ?
N6 C45 Zn2 45.3(8) . . ?
C46 C45 Zn2 103.1(7) . . ?
C47 C45 Zn2 79.4(4) . . ?
N6 C45 H45 105.6 . . ?
C46 C45 H45 105.6 . . ?
C47 C45 H45 105.6 . . ?
Zn2 C45 H45 145.8 . . ?
C48 C47 C52 120.0 . . ?
C48 C47 C45 118.6(4) . . ?
C52 C47 C45 121.3(4) . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C47 120.0 . . ?
C51 C52 H52 120.0 . . ?
C47 C52 H52 120.0 . . ?
N6A C53 C55 107.6(8) . . ?
N6A C53 C54 115.8(6) . . ?
C55 C53 C54 109.1(3) . . ?
N6A C53 N6 15.0(8) . . ?
C55 C53 N6 120.3(7) . . ?
C54 C53 N6 102.4(5) . . ?
N6A C53 H53 107.9 . . ?
C55 C53 H53 108.2 . . ?
C54 C53 H53 108.2 . . ?
N6 C53 H53 108.2 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C60 117.3(3) . . ?
C56 C55 C53 121.5(3) . . ?
C60 C55 C53 121.2(3) . . ?
C57 C56 C55 121.4(3) . . ?
C57 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?
C58 C57 C56 120.9(3) . . ?
C58 C57 H57 119.5 . . ?
C56 C57 H57 119.5 . . ?
C57 C58 C59 118.5(4) . . ?
C57 C58 H58 120.7 . . ?
C59 C58 H58 120.7 . . ?
C60 C59 C58 120.5(3) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C59 C60 C55 121.3(3) . . ?
C59 C60 H60 119.3 . . ?
C55 C60 H60 119.3 . . ?
C31A Zn3 C35A 125.2(3) . . ?
C31A Zn3 N6A 121.2(7) . . ?
C35A Zn3 N6A 113.0(7) . . ?
C31A Zn3 Na2 156.5(2) . . ?
C35A Zn3 Na2 60.6(2) . . ?
N6A Zn3 Na2 55.3(6) . . ?
C37A C36A C35A 109.6(8) . . ?
C37A C36A H36C 109.8 . . ?
C35A C36A H36C 109.8 . . ?
C37A C36A H36D 109.8 . . ?
C35A C36A H36D 109.8 . . ?
H36C C36A H36D 108.2 . . ?
C36A C35A Zn3 117.6(5) . . ?
C36A C35A Na2 162.6(6) . . ?
Zn3 C35A Na2 75.8(2) . . ?
C36A C35A H35C 107.9 . . ?
Zn3 C35A H35C 107.9 . . ?
Na2 C35A H35C 55.5 . . ?
C36A C35A H35D 107.9 . . ?
Zn3 C35A H35D 107.9 . . ?
Na2 C35A H35D 75.8 . . ?
H35C C35A H35D 107.2 . . ?
C34A C31A C32A 108.5(7) . . ?
C34A C31A C33A 107.8(8) . . ?
C32A C31A C33A 108.1(7) . . ?
C34A C31A Zn3 115.1(5) . . ?
C32A C31A Zn3 107.0(5) . . ?
C33A C31A Zn3 110.1(5) . . ?
N5A C39A H39D 109.5 . . ?
N5A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
N5A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C39A N5A C40A 108.5(8) . . ?
C39A N5A C41A 112.1(7) . . ?
C40A N5A C41A 106.9(7) . . ?
C39A N5A Na2 104.2(6) . . ?
C40A N5A Na2 121.2(6) . . ?
C41A N5A Na2 103.9(6) . . ?
N5A C40A H40D 109.5 . . ?
N5A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
N5A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
N6A C45A C47A 118.7(13) . . ?
N6A C45A C46A 108.0(13) . . ?
C47A C45A C46A 111.0(10) . . ?
N6A C45A H45A 106.1 . . ?
C47A C45A H45A 106.1 . . ?
C46A C45A H45A 106.1 . . ?
C31A C34A H34D 109.5 . . ?
C31A C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C31A C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
N4 C42A C41A 118.9(7) . . ?
N4 C42A H42C 107.6 . . ?
C41A C42A H42C 107.6 . . ?
N4 C42A H42D 107.6 . . ?
C41A C42A H42D 107.6 . . ?
H42C C42A H42D 107.0 . . ?
C36A C37A C38A 110(2) . . ?
C36A C37A H37C 109.6 . . ?
C38A C37A H37C 109.6 . . ?
C36A C37A H37D 109.6 . . ?
C38A C37A H37D 109.6 . . ?
H37C C37A H37D 108.2 . . ?
N5A C41A C42A 115.0(8) . . ?
N5A C41A H41C 108.5 . . ?
C42A C41A H41C 108.5 . . ?
N5A C41A H41D 108.5 . . ?
C42A C41A H41D 108.5 . . ?
H41C C41A H41D 107.5 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C31A C33A H33D 109.5 . . ?
C31A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C31A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
N4 C43A H43D 109.5 . . ?
N4 C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
N4 C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C45A C46A H46D 109.5 . . ?
C45A C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C45A C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
N4 C44A H44D 109.5 . . ?
N4 C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
N4 C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C53 N6A C45A 117.6(13) . . ?
C53 N6A Zn3 104.4(9) . . ?
C45A N6A Zn3 122.0(11) . . ?
C53 N6A Na2 115.6(10) . . ?
C45A N6A Na2 117.4(15) . . ?
Zn3 N6A Na2 71.1(5) . . ?
C48A C47A C52A 120.0 . . ?
C48A C47A C45A 121.3(4) . . ?
C52A C47A C45A 118.7(4) . . ?
C49A C48A C47A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C50A C49A C48A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C49A C50A C51A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C50A C51A C52A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
C51A C52A C47A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C47A C52A H52A 120.0 . . ?

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 N3 91.01(19) . . . . ?
C5 Zn1 Na1 N3 -148.47(12) . . . . ?
C1 Zn1 Na1 N1 -47.27(19) . . . . ?
C5 Zn1 Na1 N1 73.26(12) . . . . ?
N3 Zn1 Na1 N1 -138.28(11) . . . . ?
C1 Zn1 Na1 N2 -175.0(2) . . . . ?
C5 Zn1 Na1 N2 -54.4(2) . . . . ?
N3 Zn1 Na1 N2 94.0(2) . . . . ?
C1 Zn1 Na1 C5 -120.5(2) . . . . ?
N3 Zn1 Na1 C5 148.47(12) . . . . ?
C1 Zn1 Na1 C12 -70.5(2) . . . . ?
C5 Zn1 Na1 C12 50.05(14) . . . . ?
N3 Zn1 Na1 C12 -161.49(13) . . . . ?
C31 Zn2 Na2 N6 91.0(9) . . . . ?
C35 Zn2 Na2 N6 -158.5(8) . . . . ?
C45 Zn2 Na2 N6 -34.9(6) . . . . ?
N6 Zn2 Na2 N5A -141.2(7) . . . . ?
C31 Zn2 Na2 N5A -50.2(6) . . . . ?
C35 Zn2 Na2 N5A 60.3(4) . . . . ?
C45 Zn2 Na2 N5A -176.1(3) . . . . ?
N6 Zn2 Na2 N4 70.4(7) . . . . ?
C31 Zn2 Na2 N4 161.4(6) . . . . ?
C35 Zn2 Na2 N4 -88.1(3) . . . . ?
C45 Zn2 Na2 N4 35.5(3) . . . . ?
N6 Zn2 Na2 N6A 4.5(13) . . . . ?
C31 Zn2 Na2 N6A 95.5(9) . . . . ?
C35 Zn2 Na2 N6A -154.0(7) . . . . ?
C45 Zn2 Na2 N6A -30.3(8) . . . . ?
N6 Zn2 Na2 C35A 172.2(7) . . . . ?
C31 Zn2 Na2 C35A -96.8(7) . . . . ?
C35 Zn2 Na2 C35A 13.7(5) . . . . ?
C45 Zn2 Na2 C35A 137.4(4) . . . . ?
N6 Zn2 Na2 N5 -133.6(7) . . . . ?
C31 Zn2 Na2 N5 -42.6(6) . . . . ?
C35 Zn2 Na2 N5 67.9(4) . . . . ?
C45 Zn2 Na2 N5 -168.4(3) . . . . ?
N6 Zn2 Na2 C35 158.5(7) . . . . ?
C31 Zn2 Na2 C35 -110.5(7) . . . . ?
C45 Zn2 Na2 C35 123.7(4) . . . . ?
N6 Zn2 Na2 Zn3 -159.7(7) . . . . ?
C31 Zn2 Na2 Zn3 -68.8(6) . . . . ?
C35 Zn2 Na2 Zn3 41.7(3) . . . . ?
C45 Zn2 Na2 Zn3 165.4(3) . . . . ?
N3 Na1 N1 C14 50.2(3) . . . . ?
N2 Na1 N1 C14 -99.4(2) . . . . ?
C5 Na1 N1 C14 134.5(2) . . . . ?
Zn1 Na1 N1 C14 96.1(2) . . . . ?
C12 Na1 N1 C14 -120.8(3) . . . . ?
N3 Na1 N1 C12 170.99(17) . . . . ?
N2 Na1 N1 C12 21.39(17) . . . . ?
C5 Na1 N1 C12 -104.68(17) . . . . ?
Zn1 Na1 N1 C12 -143.13(16) . . . . ?
N3 Na1 N1 C13 -71.2(3) . . . . ?
N2 Na1 N1 C13 139.2(2) . . . . ?
C5 Na1 N1 C13 13.2(2) . . . . ?
Zn1 Na1 N1 C13 -25.3(2) . . . . ?
C12 Na1 N1 C13 117.8(3) . . . . ?
N3 Na1 N2 C10 -22.1(3) . . . . ?
N1 Na1 N2 C10 131.0(2) . . . . ?
C5 Na1 N2 C10 -136.9(2) . . . . ?
Zn1 Na1 N2 C10 -96.1(3) . . . . ?
C12 Na1 N2 C10 143.3(2) . . . . ?
N3 Na1 N2 C9 97.68(19) . . . . ?
N1 Na1 N2 C9 -109.19(17) . . . . ?
C5 Na1 N2 C9 -17.1(2) . . . . ?
Zn1 Na1 N2 C9 23.7(3) . . . . ?
C12 Na1 N2 C9 -96.89(18) . . . . ?
N3 Na1 N2 C11 -145.98(18) . . . . ?
N1 Na1 N2 C11 7.15(18) . . . . ?
C5 Na1 N2 C11 99.28(19) . . . . ?
Zn1 Na1 N2 C11 140.1(2) . . . . ?
C12 Na1 N2 C11 19.44(17) . . . . ?
C1 Zn1 N3 C15 -22.1(2) . . . . ?
C5 Zn1 N3 C15 154.56(17) . . . . ?
Na1 Zn1 N3 C15 122.63(18) . . . . ?
C1 Zn1 N3 C23 104.58(18) . . . . ?
C5 Zn1 N3 C23 -78.72(18) . . . . ?
Na1 Zn1 N3 C23 -110.65(17) . . . . ?
C1 Zn1 N3 Na1 -144.77(11) . . . . ?
C5 Zn1 N3 Na1 31.92(13) . . . . ?
N1 Na1 N3 C15 -41.4(2) . . . . ?
N2 Na1 N3 C15 94.4(2) . . . . ?
C5 Na1 N3 C15 -133.14(19) . . . . ?
Zn1 Na1 N3 C15 -113.20(19) . . . . ?
C12 Na1 N3 C15 -22.5(5) . . . . ?
N1 Na1 N3 C23 -175.36(16) . . . . ?
N2 Na1 N3 C23 -39.5(2) . . . . ?
C5 Na1 N3 C23 92.90(16) . . . . ?
Zn1 Na1 N3 C23 112.85(17) . . . . ?
C12 Na1 N3 C23 -156.5(4) . . . . ?
N1 Na1 N3 Zn1 71.79(14) . . . . ?
N2 Na1 N3 Zn1 -152.39(11) . . . . ?
C5 Na1 N3 Zn1 -19.95(8) . . . . ?
C12 Na1 N3 Zn1 90.7(4) . . . . ?
N6 Na2 N4 C44A -21.6(16) . . . . ?
N5A Na2 N4 C44A 139.8(15) . . . . ?
N6A Na2 N4 C44A -19.9(16) . . . . ?
C35A Na2 N4 C44A -150.7(15) . . . . ?
N5 Na2 N4 C44A 131.0(15) . . . . ?
C35 Na2 N4 C44A -129.5(15) . . . . ?
Zn3 Na2 N4 C44A -97.1(15) . . . . ?
Zn2 Na2 N4 C44A -67.4(15) . . . . ?
N6 Na2 N4 C42 -133.5(8) . . . . ?
N5A Na2 N4 C42 27.9(6) . . . . ?
N6A Na2 N4 C42 -131.8(8) . . . . ?
C35A Na2 N4 C42 97.4(6) . . . . ?
N5 Na2 N4 C42 19.1(6) . . . . ?
C35 Na2 N4 C42 118.6(6) . . . . ?
Zn3 Na2 N4 C42 151.0(6) . . . . ?
Zn2 Na2 N4 C42 -179.3(6) . . . . ?
N6 Na2 N4 C44 -18.7(12) . . . . ?
N5A Na2 N4 C44 142.8(10) . . . . ?
N6A Na2 N4 C44 -17.0(11) . . . . ?
C35A Na2 N4 C44 -147.8(10) . . . . ?
N5 Na2 N4 C44 134.0(10) . . . . ?
C35 Na2 N4 C44 -126.5(10) . . . . ?
Zn3 Na2 N4 C44 -94.1(10) . . . . ?
Zn2 Na2 N4 C44 -64.4(10) . . . . ?
N6 Na2 N4 C43A 101.6(10) . . . . ?
N5A Na2 N4 C43A -96.9(8) . . . . ?
N6A Na2 N4 C43A 103.3(10) . . . . ?
C35A Na2 N4 C43A -27.5(8) . . . . ?
N5 Na2 N4 C43A -105.7(8) . . . . ?
C35 Na2 N4 C43A -6.2(8) . . . . ?
Zn3 Na2 N4 C43A 26.2(8) . . . . ?
Zn2 Na2 N4 C43A 55.9(8) . . . . ?
N6 Na2 N4 C42A -150.3(8) . . . . ?
N5A Na2 N4 C42A 11.2(5) . . . . ?
N6A Na2 N4 C42A -148.6(7) . . . . ?
C35A Na2 N4 C42A 80.6(6) . . . . ?
N5 Na2 N4 C42A 2.4(5) . . . . ?
C35 Na2 N4 C42A 101.8(6) . . . . ?
Zn3 Na2 N4 C42A 134.2(5) . . . . ?
Zn2 Na2 N4 C42A 164.0(5) . . . . ?
N6 Na2 N4 C43 97.8(9) . . . . ?
N5A Na2 N4 C43 -100.7(8) . . . . ?
N6A Na2 N4 C43 99.5(9) . . . . ?
C35A Na2 N4 C43 -31.3(8) . . . . ?
N5 Na2 N4 C43 -109.5(7) . . . . ?
C35 Na2 N4 C43 -10.1(8) . . . . ?
Zn3 Na2 N4 C43 22.3(8) . . . . ?
Zn2 Na2 N4 C43 52.1(8) . . . . ?
N6 Na2 N5 C39 32.9(11) . . . . ?
N5A Na2 N5 C39 111.2(15) . . . . ?
N4 Na2 N5 C39 -107.3(6) . . . . ?
N6A Na2 N5 C39 17.9(12) . . . . ?
C35A Na2 N5 C39 124.2(6) . . . . ?
C35 Na2 N5 C39 122.3(6) . . . . ?
Zn3 Na2 N5 C39 89.4(6) . . . . ?
Zn2 Na2 N5 C39 83.1(6) . . . . ?
N6 Na2 N5 C40 -87.8(10) . . . . ?
N5A Na2 N5 C40 -9.5(11) . . . . ?
N4 Na2 N5 C40 132.0(6) . . . . ?
N6A Na2 N5 C40 -102.7(11) . . . . ?
C35A Na2 N5 C40 3.5(7) . . . . ?
C35 Na2 N5 C40 1.7(7) . . . . ?
Zn3 Na2 N5 C40 -31.3(7) . . . . ?
Zn2 Na2 N5 C40 -37.6(7) . . . . ?
N6 Na2 N5 C41 151.2(9) . . . . ?
N5A Na2 N5 C41 -130.6(14) . . . . ?
N4 Na2 N5 C41 10.9(5) . . . . ?
N6A Na2 N5 C41 136.2(11) . . . . ?
C35A Na2 N5 C41 -117.5(5) . . . . ?
C35 Na2 N5 C41 -119.4(5) . . . . ?
Zn3 Na2 N5 C41 -152.4(5) . . . . ?
Zn2 Na2 N5 C41 -158.7(4) . . . . ?
C31 Zn2 N6 C45 101.1(11) . . . . ?
C35 Zn2 N6 C45 -95.6(11) . . . . ?
Na2 Zn2 N6 C45 -114.9(14) . . . . ?
C31 Zn2 N6 C53 -12.6(12) . . . . ?
C35 Zn2 N6 C53 150.7(8) . . . . ?
C45 Zn2 N6 C53 -113.7(17) . . . . ?
Na2 Zn2 N6 C53 131.3(10) . . . . ?
C31 Zn2 N6 Na2 -144.0(5) . . . . ?
C35 Zn2 N6 Na2 19.4(6) . . . . ?
C45 Zn2 N6 Na2 114.9(14) . . . . ?
N5A Na2 N6 C45 167.9(6) . . . . ?
N4 Na2 N6 C45 -43.3(13) . . . . ?
N6A Na2 N6 C45 -53(6) . . . . ?
C35A Na2 N6 C45 98.3(10) . . . . ?
N5 Na2 N6 C45 -168.9(5) . . . . ?
C35 Na2 N6 C45 90.4(10) . . . . ?
Zn3 Na2 N6 C45 110.5(12) . . . . ?
Zn2 Na2 N6 C45 104.6(13) . . . . ?
N5A Na2 N6 C53 -61.4(14) . . . . ?
N4 Na2 N6 C53 87.3(9) . . . . ?
N6A Na2 N6 C53 77(6) . . . . ?
C35A Na2 N6 C53 -131.0(9) . . . . ?
N5 Na2 N6 C53 -38.2(15) . . . . ?
C35 Na2 N6 C53 -138.9(10) . . . . ?
Zn3 Na2 N6 C53 -118.8(11) . . . . ?
Zn2 Na2 N6 C53 -124.7(12) . . . . ?
N5A Na2 N6 Zn2 63.3(11) . . . . ?
N4 Na2 N6 Zn2 -148.0(3) . . . . ?
N6A Na2 N6 Zn2 -158(7) . . . . ?
C35A Na2 N6 Zn2 -6.3(6) . . . . ?
N5 Na2 N6 Zn2 86.5(11) . . . . ?
C35 Na2 N6 Zn2 -14.2(5) . . . . ?
Zn3 Na2 N6 Zn2 5.9(2) . . . . ?
C5 Zn1 C1 C3 172.1(2) . . . . ?
N3 Zn1 C1 C3 -11.5(3) . . . . ?
Na1 Zn1 C1 C3 -81.0(3) . . . . ?
C5 Zn1 C1 C4 50.4(3) . . . . ?
N3 Zn1 C1 C4 -133.22(19) . . . . ?
Na1 Zn1 C1 C4 157.27(16) . . . . ?
C5 Zn1 C1 C2 -66.1(2) . . . . ?
N3 Zn1 C1 C2 110.3(2) . . . . ?
Na1 Zn1 C1 C2 40.8(3) . . . . ?
C1 Zn1 C5 C6 16.4(3) . . . . ?
N3 Zn1 C5 C6 -160.4(2) . . . . ?
Na1 Zn1 C5 C6 -134.3(2) . . . . ?
C1 Zn1 C5 Na1 150.66(11) . . . . ?
N3 Zn1 C5 Na1 -26.08(10) . . . . ?
N3 Na1 C5 C6 128.3(3) . . . . ?
N1 Na1 C5 C6 -11.9(3) . . . . ?
N2 Na1 C5 C6 -92.5(3) . . . . ?
Zn1 Na1 C5 C6 107.1(3) . . . . ?
C12 Na1 C5 C6 -39.2(3) . . . . ?
N3 Na1 C5 Zn1 21.28(8) . . . . ?
N1 Na1 C5 Zn1 -118.93(10) . . . . ?
N2 Na1 C5 Zn1 160.43(9) . . . . ?
C12 Na1 C5 Zn1 -146.30(9) . . . . ?
Zn1 C5 C6 C7 -173.5(2) . . . . ?
Na1 C5 C6 C7 97.3(3) . . . . ?
C5 C6 C7 C8 176.4(3) . . . . ?
C10 N2 C11 C12 -165.5(2) . . . . ?
C9 N2 C11 C12 74.5(3) . . . . ?
Na1 N2 C11 C12 -35.6(3) . . . . ?
C14 N1 C12 C11 72.6(3) . . . . ?
C13 N1 C12 C11 -166.6(3) . . . . ?
Na1 N1 C12 C11 -49.3(3) . . . . ?
C14 N1 C12 Na1 122.0(2) . . . . ?
C13 N1 C12 Na1 -117.2(3) . . . . ?
N2 C11 C12 N1 62.8(3) . . . . ?
N2 C11 C12 Na1 26.8(2) . . . . ?
N3 Na1 C12 N1 -26.5(5) . . . . ?
N2 Na1 C12 N1 -153.1(2) . . . . ?
C5 Na1 C12 N1 81.33(18) . . . . ?
Zn1 Na1 C12 N1 50.7(2) . . . . ?
N3 Na1 C12 C11 108.3(4) . . . . ?
N1 Na1 C12 C11 134.8(3) . . . . ?
N2 Na1 C12 C11 -18.36(16) . . . . ?
C5 Na1 C12 C11 -143.90(17) . . . . ?
Zn1 Na1 C12 C11 -174.48(15) . . . . ?
C23 N3 C15 C17 52.6(3) . . . . ?
Zn1 N3 C15 C17 179.85(16) . . . . ?
Na1 N3 C15 C17 -80.8(2) . . . . ?
C23 N3 C15 C16 173.5(2) . . . . ?
Zn1 N3 C15 C16 -59.3(2) . . . . ?
Na1 N3 C15 C16 40.0(3) . . . . ?
N3 C15 C17 C18 41.4(3) . . . . ?
C16 C15 C17 C18 -79.9(3) . . . . ?
N3 C15 C17 C22 -141.1(2) . . . . ?
C16 C15 C17 C22 97.6(3) . . . . ?
C22 C17 C18 C19 -0.4(4) . . . . ?
C15 C17 C18 C19 177.1(3) . . . . ?
C17 C18 C19 C20 -0.1(5) . . . . ?
C18 C19 C20 C21 0.6(5) . . . . ?
C19 C20 C21 C22 -0.6(5) . . . . ?
C20 C21 C22 C17 0.1(5) . . . . ?
C18 C17 C22 C21 0.4(4) . . . . ?
C15 C17 C22 C21 -177.2(3) . . . . ?
C15 N3 C23 C24 -164.8(2) . . . . ?
Zn1 N3 C23 C24 68.5(2) . . . . ?
Na1 N3 C23 C24 -26.1(2) . . . . ?
C15 N3 C23 C25 69.8(3) . . . . ?
Zn1 N3 C23 C25 -56.9(2) . . . . ?
Na1 N3 C23 C25 -151.50(17) . . . . ?
N3 C23 C25 C26 -104.4(3) . . . . ?
C24 C23 C25 C26 131.2(3) . . . . ?
N3 C23 C25 C30 76.1(3) . . . . ?
C24 C23 C25 C30 -48.3(3) . . . . ?
C30 C25 C26 C27 -0.7(4) . . . . ?
C23 C25 C26 C27 179.7(3) . . . . ?
C25 C26 C27 C28 0.7(5) . . . . ?
C26 C27 C28 C29 -0.2(5) . . . . ?
C27 C28 C29 C30 -0.4(6) . . . . ?
C28 C29 C30 C25 0.4(5) . . . . ?
C26 C25 C30 C29 0.1(4) . . . . ?
C23 C25 C30 C29 179.7(3) . . . . ?
N6 Zn2 C31 C32 104.2(8) . . . . ?
C35 Zn2 C31 C32 -56.1(7) . . . . ?
C45 Zn2 C31 C32 149.3(6) . . . . ?
Na2 Zn2 C31 C32 37.6(10) . . . . ?
N6 Zn2 C31 C34 -16.6(9) . . . . ?
C35 Zn2 C31 C34 -176.9(6) . . . . ?
C45 Zn2 C31 C34 28.6(7) . . . . ?
Na2 Zn2 C31 C34 -83.1(8) . . . . ?
N6 Zn2 C31 C33 -140.2(8) . . . . ?
C35 Zn2 C31 C33 59.5(8) . . . . ?
C45 Zn2 C31 C33 -95.0(7) . . . . ?
Na2 Zn2 C31 C33 153.3(5) . . . . ?
N6 Zn2 C35 C36 176.0(7) . . . . ?
C31 Zn2 C35 C36 -19.7(8) . . . . ?
C45 Zn2 C35 C36 139.4(6) . . . . ?
Na2 Zn2 C35 C36 -168.4(7) . . . . ?
N6 Zn2 C35 Na2 -15.7(5) . . . . ?
C31 Zn2 C35 Na2 148.6(3) . . . . ?
C45 Zn2 C35 Na2 -52.2(3) . . . . ?
N6 Na2 C35 C36 153(2) . . . . ?
N5A Na2 C35 C36 9(2) . . . . ?
N4 Na2 C35 C36 -75(2) . . . . ?
N6A Na2 C35 C36 158(2) . . . . ?
C35A Na2 C35 C36 0.4(16) . . . . ?
N5 Na2 C35 C36 7(2) . . . . ?
Zn3 Na2 C35 C36 125(2) . . . . ?
Zn2 Na2 C35 C36 140(2) . . . . ?
N6 Na2 C35 Zn2 12.5(4) . . . . ?
N5A Na2 C35 Zn2 -131.0(3) . . . . ?
N4 Na2 C35 Zn2 144.94(16) . . . . ?
N6A Na2 C35 Zn2 17.3(4) . . . . ?
C35A Na2 C35 Zn2 -140.1(12) . . . . ?
N5 Na2 C35 Zn2 -133.8(2) . . . . ?
Zn3 Na2 C35 Zn2 -15.56(10) . . . . ?
Zn2 C35 C36 C37 173.5(7) . . . . ?
Na2 C35 C36 C37 37(2) . . . . ?
C35 C36 C37 C38 179(2) . . . . ?
C39 N5 C41 C42 73.9(11) . . . . ?
C40 N5 C41 C42 -166.4(9) . . . . ?
Na2 N5 C41 C42 -41.1(10) . . . . ?
C44A N4 C42 C41 -175.5(13) . . . . ?
C44 N4 C42 C41 -170.4(11) . . . . ?
C43A N4 C42 C41 72.6(15) . . . . ?
C42A N4 C42 C41 3(2) . . . . ?
C43 N4 C42 C41 74.5(13) . . . . ?
Na2 N4 C42 C41 -46.4(11) . . . . ?
N5 C41 C42 N4 60.3(13) . . . . ?
C53 N6 C45 C46 -156.1(13) . . . . ?
Zn2 N6 C45 C46 86.8(15) . . . . ?
Na2 N6 C45 C46 -18.5(14) . . . . ?
C53 N6 C45 C47 74.1(13) . . . . ?
Zn2 N6 C45 C47 -43.0(12) . . . . ?
Na2 N6 C45 C47 -148.3(7) . . . . ?
C53 N6 C45 Zn2 117(2) . . . . ?
Na2 N6 C45 Zn2 -105.2(11) . . . . ?
C31 Zn2 C45 N6 -107.5(14) . . . . ?
C35 Zn2 C45 N6 94.0(13) . . . . ?
Na2 Zn2 C45 N6 44.8(13) . . . . ?
N6 Zn2 C45 C46 -108.2(16) . . . . ?
C31 Zn2 C45 C46 144.2(8) . . . . ?
C35 Zn2 C45 C46 -14.2(9) . . . . ?
Na2 Zn2 C45 C46 -63.4(8) . . . . ?
N6 Zn2 C45 C47 140.8(14) . . . . ?
C31 Zn2 C45 C47 33.2(6) . . . . ?
C35 Zn2 C45 C47 -125.3(4) . . . . ?
Na2 Zn2 C45 C47 -174.4(4) . . . . ?
N6 C45 C47 C48 83.6(9) . . . . ?
C46 C45 C47 C48 -45.9(9) . . . . ?
Zn2 C45 C47 C48 54.0(4) . . . . ?
N6 C45 C47 C52 -94.8(9) . . . . ?
C46 C45 C47 C52 135.7(8) . . . . ?
Zn2 C45 C47 C52 -124.4(3) . . . . ?
C52 C47 C48 C49 0.0 . . . . ?
C45 C47 C48 C49 -178.4(5) . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C47 0.0 . . . . ?
C48 C47 C52 C51 0.0 . . . . ?
C45 C47 C52 C51 178.4(5) . . . . ?
C45 N6 C53 N6A 23(6) . . . . ?
Zn2 N6 C53 N6A 131(8) . . . . ?
Na2 N6 C53 N6A -110(8) . . . . ?
C45 N6 C53 C55 56.2(17) . . . . ?
Zn2 N6 C53 C55 164.6(4) . . . . ?
Na2 N6 C53 C55 -76.4(7) . . . . ?
C45 N6 C53 C54 177.2(11) . . . . ?
Zn2 N6 C53 C54 -74.4(9) . . . . ?
Na2 N6 C53 C54 44.7(10) . . . . ?
N6A C53 C55 C56 45.7(10) . . . . ?
C54 C53 C55 C56 -80.5(4) . . . . ?
N6 C53 C55 C56 37.2(9) . . . . ?
N6A C53 C55 C60 -135.1(10) . . . . ?
C54 C53 C55 C60 98.7(3) . . . . ?
N6 C53 C55 C60 -143.6(9) . . . . ?
C60 C55 C56 C57 -0.1(5) . . . . ?
C53 C55 C56 C57 179.1(3) . . . . ?
C55 C56 C57 C58 0.1(6) . . . . ?
C56 C57 C58 C59 -0.1(6) . . . . ?
C57 C58 C59 C60 0.1(6) . . . . ?
C58 C59 C60 C55 -0.2(6) . . . . ?
C56 C55 C60 C59 0.2(5) . . . . ?
C53 C55 C60 C59 -179.1(3) . . . . ?
N6 Na2 Zn3 C31A 86.6(8) . . . . ?
N5A Na2 Zn3 C31A -60.9(6) . . . . ?
N4 Na2 Zn3 C31A -179.9(6) . . . . ?
N6A Na2 Zn3 C31A 89.3(8) . . . . ?
C35A Na2 Zn3 C31A -111.2(7) . . . . ?
N5 Na2 Zn3 C31A -55.4(6) . . . . ?
C35 Na2 Zn3 C31A -132.1(7) . . . . ?
Zn2 Na2 Zn3 C31A 102.3(6) . . . . ?
N6 Na2 Zn3 C35A -162.3(7) . . . . ?
N5A Na2 Zn3 C35A 50.3(4) . . . . ?
N4 Na2 Zn3 C35A -68.7(4) . . . . ?
N6A Na2 Zn3 C35A -159.5(6) . . . . ?
N5 Na2 Zn3 C35A 55.8(4) . . . . ?
C35 Na2 Zn3 C35A -20.9(5) . . . . ?
Zn2 Na2 Zn3 C35A -146.5(4) . . . . ?
N6 Na2 Zn3 N6A -2.8(11) . . . . ?
N5A Na2 Zn3 N6A -150.2(6) . . . . ?
N4 Na2 Zn3 N6A 90.8(6) . . . . ?
C35A Na2 Zn3 N6A 159.5(6) . . . . ?
N5 Na2 Zn3 N6A -144.7(6) . . . . ?
C35 Na2 Zn3 N6A 138.5(6) . . . . ?
Zn2 Na2 Zn3 N6A 13.0(5) . . . . ?
C37A C36A C35A Zn3 -82.9(9) . . . . ?
C37A C36A C35A Na2 139(2) . . . . ?
C31A Zn3 C35A C36A -15.2(10) . . . . ?
N6A Zn3 C35A C36A 173.7(7) . . . . ?
Na2 Zn3 C35A C36A -168.1(9) . . . . ?
C31A Zn3 C35A Na2 152.9(3) . . . . ?
N6A Zn3 C35A Na2 -18.2(5) . . . . ?
N6 Na2 C35A C36A 155(2) . . . . ?
N5A Na2 C35A C36A 10(2) . . . . ?
N4 Na2 C35A C36A -60(2) . . . . ?
N6A Na2 C35A C36A 159(2) . . . . ?
N5 Na2 C35A C36A 7(2) . . . . ?
C35 Na2 C35A C36A -179(3) . . . . ?
Zn3 Na2 C35A C36A 142(3) . . . . ?
Zn2 Na2 C35A C36A 151(2) . . . . ?
N6 Na2 C35A Zn3 12.6(4) . . . . ?
N5A Na2 C35A Zn3 -132.1(4) . . . . ?
N4 Na2 C35A Zn3 157.60(15) . . . . ?
N6A Na2 C35A Zn3 16.4(5) . . . . ?
N5 Na2 C35A Zn3 -135.3(3) . . . . ?
C35 Na2 C35A Zn3 38.7(9) . . . . ?
Zn2 Na2 C35A Zn3 8.26(9) . . . . ?
C35A Zn3 C31A C34A -175.2(7) . . . . ?
N6A Zn3 C31A C34A -4.7(9) . . . . ?
Na2 Zn3 C31A C34A -78.7(10) . . . . ?
C35A Zn3 C31A C32A -54.5(7) . . . . ?
N6A Zn3 C31A C32A 116.0(7) . . . . ?
Na2 Zn3 C31A C32A 42.0(9) . . . . ?
C35A Zn3 C31A C33A 62.7(8) . . . . ?
N6A Zn3 C31A C33A -126.8(7) . . . . ?
Na2 Zn3 C31A C33A 159.2(4) . . . . ?
N6 Na2 N5A C39A 53.2(10) . . . . ?
N4 Na2 N5A C39A -104.0(5) . . . . ?
N6A Na2 N5A C39A 43.0(12) . . . . ?
C35A Na2 N5A C39A 125.5(6) . . . . ?
N5 Na2 N5A C39A -67.8(13) . . . . ?
C35 Na2 N5A C39A 122.8(5) . . . . ?
Zn3 Na2 N5A C39A 92.8(5) . . . . ?
Zn2 Na2 N5A C39A 88.7(5) . . . . ?
N6 Na2 N5A C40A -69.2(12) . . . . ?
N4 Na2 N5A C40A 133.6(8) . . . . ?
N6A Na2 N5A C40A -79.4(13) . . . . ?
C35A Na2 N5A C40A 3.1(8) . . . . ?
N5 Na2 N5A C40A 169.8(18) . . . . ?
C35 Na2 N5A C40A 0.3(8) . . . . ?
Zn3 Na2 N5A C40A -29.6(8) . . . . ?
Zn2 Na2 N5A C40A -33.7(9) . . . . ?
N6 Na2 N5A C41A 170.7(8) . . . . ?
N4 Na2 N5A C41A 13.6(5) . . . . ?
N6A Na2 N5A C41A 160.6(10) . . . . ?
C35A Na2 N5A C41A -116.9(5) . . . . ?
N5 Na2 N5A C41A 49.8(12) . . . . ?
C35 Na2 N5A C41A -119.7(5) . . . . ?
Zn3 Na2 N5A C41A -149.6(4) . . . . ?
Zn2 Na2 N5A C41A -153.7(4) . . . . ?
C44A N4 C42A C41A -172.0(13) . . . . ?
C42 N4 C42A C41A -174(4) . . . . ?
C44 N4 C42A C41A -166.0(12) . . . . ?
C43A N4 C42A C41A 68.7(15) . . . . ?
C43 N4 C42A C41A 69.0(13) . . . . ?
Na2 N4 C42A C41A -38.0(11) . . . . ?
C35A C36A C37A C38A 176(2) . . . . ?
C39A N5A C41A C42A 73.3(10) . . . . ?
C40A N5A C41A C42A -167.8(8) . . . . ?
Na2 N5A C41A C42A -38.6(8) . . . . ?
N4 C42A C41A N5A 58.6(13) . . . . ?
C55 C53 N6A C45A 49(2) . . . . ?
C54 C53 N6A C45A 171.2(13) . . . . ?
N6 C53 N6A C45A -161(9) . . . . ?
C55 C53 N6A Zn3 -172.2(6) . . . . ?
C54 C53 N6A Zn3 -50.0(13) . . . . ?
N6 C53 N6A Zn3 -22(7) . . . . ?
C55 C53 N6A Na2 -96.5(7) . . . . ?
C54 C53 N6A Na2 25.7(14) . . . . ?
N6 C53 N6A Na2 54(7) . . . . ?
C47A C45A N6A C53 56(2) . . . . ?
C46A C45A N6A C53 -176.5(17) . . . . ?
C47A C45A N6A Zn3 -75.1(17) . . . . ?
C46A C45A N6A Zn3 52(2) . . . . ?
C47A C45A N6A Na2 -159.0(8) . . . . ?
C46A C45A N6A Na2 -31.5(16) . . . . ?
C31A Zn3 N6A C53 -39.7(14) . . . . ?
C35A Zn3 N6A C53 131.9(12) . . . . ?
Na2 Zn3 N6A C53 112.5(12) . . . . ?
C31A Zn3 N6A C45A 96.8(18) . . . . ?
C35A Zn3 N6A C45A -91.7(18) . . . . ?
Na2 Zn3 N6A C45A -111.1(19) . . . . ?
C31A Zn3 N6A Na2 -152.2(4) . . . . ?
C35A Zn3 N6A Na2 19.4(6) . . . . ?
N6 Na2 N6A C53 -83(6) . . . . ?
N5A Na2 N6A C53 -33.4(19) . . . . ?
N4 Na2 N6A C53 105.9(10) . . . . ?
C35A Na2 N6A C53 -111.4(12) . . . . ?
N5 Na2 N6A C53 -6(2) . . . . ?
C35 Na2 N6A C53 -118.1(12) . . . . ?
Zn3 Na2 N6A C53 -97.4(12) . . . . ?
Zn2 Na2 N6A C53 -101.5(12) . . . . ?
N6 Na2 N6A C45A 131(7) . . . . ?
N5A Na2 N6A C45A -179.0(6) . . . . ?
N4 Na2 N6A C45A -39.7(14) . . . . ?
C35A Na2 N6A C45A 102.9(12) . . . . ?
N5 Na2 N6A C45A -151.3(7) . . . . ?
C35 Na2 N6A C45A 96.3(12) . . . . ?
Zn3 Na2 N6A C45A 117.0(13) . . . . ?
Zn2 Na2 N6A C45A 112.9(14) . . . . ?
N6 Na2 N6A Zn3 14(6) . . . . ?
N5A Na2 N6A Zn3 64.0(11) . . . . ?
N4 Na2 N6A Zn3 -156.68(17) . . . . ?
C35A Na2 N6A Zn3 -14.1(4) . . . . ?
N5 Na2 N6A Zn3 91.7(10) . . . . ?
C35 Na2 N6A Zn3 -20.7(3) . . . . ?
Zn2 Na2 N6A Zn3 -4.08(17) . . . . ?
N6A C45A C47A C48A 70.2(10) . . . . ?
C46A C45A C47A C48A -55.8(10) . . . . ?
N6A C45A C47A C52A -110.3(10) . . . . ?
C46A C45A C47A C52A 123.6(9) . . . . ?
C52A C47A C48A C49A 0.0 . . . . ?
C45A C47A C48A C49A 179.5(6) . . . . ?
C47A C48A C49A C50A 0.0 . . . . ?
C48A C49A C50A C51A 0.0 . . . . ?
C49A C50A C51A C52A 0.0 . . . . ?
C50A C51A C52A C47A 0.0 . . . . ?
C48A C47A C52A C51A 0.0 . . . . ?
C45A C47A C52A C51A -179.5(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        70.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.040
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cbphnphamine
_database_code_depnum_ccdc_archive 'CCDC 1434860'
_audit_update_record             
;
2015-11-02 deposited with the CCDC.
2015-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H56 N6 Na2'
_chemical_formula_weight         714.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 '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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.6350(6)
_cell_length_b                   10.5208(6)
_cell_length_c                   20.1793(7)
_cell_angle_alpha                93.458(4)
_cell_angle_beta                 97.698(4)
_cell_angle_gamma                99.085(5)
_cell_volume                     1994.72(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    18811
_cell_measurement_theta_min      3.1798
_cell_measurement_theta_max      29.0876


_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_min  0.92960
_exptl_absorpt_correction_T_max  1.00000
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            53408
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         28.98
_reflns_number_total             9799
_reflns_number_gt                7405
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  SHELXL-97

_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)+(0.0606P)²+1.3659P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9799
_refine_ls_number_parameters     477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1491
_refine_ls_wR_factor_gt          0.1334
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.39576(7) 0.35896(6) 0.49057(3) 0.02435(16) Uani 1 1 d . . .
Na2 Na 0.90045(8) 0.91681(7) 0.04719(4) 0.02985(17) Uani 1 1 d . . .
N1 N 0.65540(14) 0.42112(13) 0.48914(7) 0.0213(3) Uani 1 1 d . . .
N2 N 0.29715(16) 0.16392(15) 0.41434(8) 0.0297(3) Uani 1 1 d . . .
N3 N 0.27223(16) 0.19641(15) 0.56154(8) 0.0304(3) Uani 1 1 d . . .
N4 N 1.10997(15) 0.86469(14) -0.00975(7) 0.0260(3) Uani 1 1 d . . .
N5 N 0.88085(18) 0.88179(15) 0.16552(8) 0.0340(4) Uani 1 1 d . . .
N6 N 0.6858(2) 0.73963(18) 0.04499(10) 0.0470(5) Uani 1 1 d . . .
C1 C 0.51693(18) 0.47268(16) 0.36147(8) 0.0236(3) Uani 1 1 d . . .
H1 H 0.4924 0.5115 0.4011 0.028 Uiso 1 1 calc R . .
C2 C 0.4508(2) 0.49760(18) 0.30008(9) 0.0298(4) Uani 1 1 d . . .
H2 H 0.3801 0.5513 0.2978 0.036 Uiso 1 1 calc R . .
C3 C 0.4873(2) 0.44396(19) 0.24082(9) 0.0324(4) Uani 1 1 d . . .
H3 H 0.4432 0.4628 0.1984 0.039 Uiso 1 1 calc R . .
C4 C 0.5869(2) 0.36448(18) 0.24451(9) 0.0292(4) Uani 1 1 d . . .
H4 H 0.6114 0.3286 0.2042 0.035 Uiso 1 1 calc R . .
C5 C 0.65471(18) 0.33408(16) 0.30703(8) 0.0235(3) Uani 1 1 d . . .
C6 C 0.75354(19) 0.24796(17) 0.31003(9) 0.0269(4) Uani 1 1 d . . .
H6 H 0.7756 0.2085 0.2700 0.032 Uiso 1 1 calc R . .
C7 C 0.81693(18) 0.22232(16) 0.37130(9) 0.0260(4) Uani 1 1 d . . .
H7 H 0.8827 0.1637 0.3732 0.031 Uiso 1 1 calc R . .
C8 C 0.78856(17) 0.27926(15) 0.43134(9) 0.0222(3) Uani 1 1 d . . .
H8 H 0.8370 0.2596 0.4726 0.027 Uiso 1 1 calc R . .
C9 C 0.69018(16) 0.36495(15) 0.43239(8) 0.0190(3) Uani 1 1 d . . .
C10 C 0.62035(16) 0.39093(15) 0.36729(8) 0.0200(3) Uani 1 1 d . . .
C11 C 0.74045(17) 0.40052(15) 0.54936(8) 0.0198(3) Uani 1 1 d . . .
C12 C 0.70251(18) 0.29705(16) 0.58697(9) 0.0251(3) Uani 1 1 d . . .
H12 H 0.6200 0.2353 0.5708 0.030 Uiso 1 1 calc R . .
C13 C 0.7828(2) 0.28233(17) 0.64763(9) 0.0289(4) Uani 1 1 d . . .
H13 H 0.7548 0.2110 0.6723 0.035 Uiso 1 1 calc R . .
C14 C 0.9031(2) 0.37077(18) 0.67223(9) 0.0290(4) Uani 1 1 d . . .
H14 H 0.9569 0.3617 0.7142 0.035 Uiso 1 1 calc R . .
C15 C 0.9444(2) 0.47265(17) 0.63513(9) 0.0302(4) Uani 1 1 d . . .
H15 H 1.0280 0.5332 0.6513 0.036 Uiso 1 1 calc R . .
C16 C 0.86460(18) 0.48692(17) 0.57444(9) 0.0267(4) Uani 1 1 d . . .
H16 H 0.8949 0.5570 0.5493 0.032 Uiso 1 1 calc R . .
C17 C 0.4131(2) 0.09162(19) 0.41003(12) 0.0399(5) Uani 1 1 d . . .
H17A H 0.4586 0.0811 0.4553 0.060 Uiso 1 1 calc R . .
H17B H 0.4831 0.1387 0.3854 0.060 Uiso 1 1 calc R . .
H17C H 0.3757 0.0064 0.3864 0.060 Uiso 1 1 calc R . .
C18 C 0.2369(3) 0.1880(2) 0.34639(11) 0.0454(5) Uani 1 1 d . . .
H18A H 0.3115 0.2351 0.3243 0.068 Uiso 1 1 calc R . .
H18B H 0.1612 0.2395 0.3491 0.068 Uiso 1 1 calc R . .
H18C H 0.1977 0.1054 0.3204 0.068 Uiso 1 1 calc R . .
C19 C 0.1834(2) 0.0919(2) 0.44590(10) 0.0373(4) Uani 1 1 d . . .
H19A H 0.1524 0.0058 0.4211 0.045 Uiso 1 1 calc R . .
H19B H 0.1011 0.1380 0.4416 0.045 Uiso 1 1 calc R . .
C20 C 0.2257(2) 0.07401(18) 0.51924(10) 0.0347(4) Uani 1 1 d . . .
H20A H 0.1437 0.0240 0.5362 0.042 Uiso 1 1 calc R . .
H20B H 0.3037 0.0227 0.5234 0.042 Uiso 1 1 calc R . .
C21 C 0.3386(2) 0.1666(2) 0.62723(11) 0.0410(5) Uani 1 1 d . . .
H21A H 0.3718 0.2469 0.6561 0.061 Uiso 1 1 calc R . .
H21B H 0.4195 0.1231 0.6215 0.061 Uiso 1 1 calc R . .
H21C H 0.2690 0.1100 0.6480 0.061 Uiso 1 1 calc R . .
C22 C 0.1535(2) 0.2624(2) 0.57191(12) 0.0441(5) Uani 1 1 d . . .
H22A H 0.1071 0.2828 0.5285 0.066 Uiso 1 1 calc R . .
H22B H 0.1888 0.3425 0.6007 0.066 Uiso 1 1 calc R . .
H22C H 0.0849 0.2063 0.5935 0.066 Uiso 1 1 calc R . .
C23 C 1.3334(2) 0.9897(2) 0.09240(11) 0.0362(4) Uani 1 1 d . . .
H23 H 1.3136 1.0324 0.0529 0.043 Uiso 1 1 calc R . .
C24 C 1.4244(2) 1.0549(2) 0.14607(12) 0.0475(6) Uani 1 1 d . . .
H24 H 1.4669 1.1419 0.1434 0.057 Uiso 1 1 calc R . .
C25 C 1.4556(2) 0.9942(3) 0.20500(12) 0.0511(6) Uani 1 1 d . . .
H25 H 1.5139 1.0415 0.2430 0.061 Uiso 1 1 calc R . .
C26 C 1.4019(2) 0.8673(3) 0.20736(11) 0.0441(5) Uani 1 1 d . . .
H26 H 1.4269 0.8256 0.2466 0.053 Uiso 1 1 calc R . .
C27 C 1.30943(19) 0.7959(2) 0.15246(9) 0.0326(4) Uani 1 1 d . . .
C28 C 1.2554(2) 0.6631(2) 0.15464(10) 0.0382(5) Uani 1 1 d . . .
H28 H 1.2811 0.6195 0.1931 0.046 Uiso 1 1 calc R . .
C29 C 1.1655(2) 0.5985(2) 0.10049(10) 0.0349(4) Uani 1 1 d . . .
H29 H 1.1317 0.5088 0.1009 0.042 Uiso 1 1 calc R . .
C30 C 1.12304(19) 0.66263(18) 0.04473(9) 0.0288(4) Uani 1 1 d . . .
H30 H 1.0613 0.6143 0.0080 0.035 Uiso 1 1 calc R . .
C31 C 1.16666(18) 0.79409(17) 0.04015(9) 0.0255(4) Uani 1 1 d . . .
C32 C 1.26858(18) 0.86050(18) 0.09474(9) 0.0281(4) Uani 1 1 d . . .
C33 C 1.05530(18) 0.79628(16) -0.07154(8) 0.0237(3) Uani 1 1 d . . .
C34 C 1.1250(2) 0.70784(17) -0.10412(9) 0.0282(4) Uani 1 1 d . . .
H34 H 1.2126 0.6894 -0.0826 0.034 Uiso 1 1 calc R . .
C35 C 1.0679(2) 0.64735(18) -0.16713(10) 0.0340(4) Uani 1 1 d . . .
H35 H 1.1172 0.5883 -0.1879 0.041 Uiso 1 1 calc R . .
C36 C 0.9404(2) 0.67166(19) -0.20020(9) 0.0358(4) Uani 1 1 d . . .
H36 H 0.9014 0.6289 -0.2430 0.043 Uiso 1 1 calc R . .
C37 C 0.8716(2) 0.7586(2) -0.16994(9) 0.0340(4) Uani 1 1 d . . .
H37 H 0.7847 0.7770 -0.1922 0.041 Uiso 1 1 calc R . .
C38 C 0.92786(19) 0.81984(18) -0.10700(9) 0.0280(4) Uani 1 1 d . . .
H38 H 0.8782 0.8799 -0.0873 0.034 Uiso 1 1 calc R . .
C39 C 0.8165(2) 0.9885(2) 0.19032(11) 0.0408(5) Uani 1 1 d . . .
H39A H 0.7317 0.9962 0.1591 0.061 Uiso 1 1 calc R . .
H39B H 0.8849 1.0690 0.1940 0.061 Uiso 1 1 calc R . .
H39C H 0.7896 0.9719 0.2346 0.061 Uiso 1 1 calc R . .
C40 C 1.0143(2) 0.8809(2) 0.20885(12) 0.0464(5) Uani 1 1 d . . .
H40A H 1.0803 0.9606 0.2056 0.070 Uiso 1 1 calc R . .
H40B H 1.0559 0.8063 0.1947 0.070 Uiso 1 1 calc R . .
H40C H 0.9966 0.8753 0.2554 0.070 Uiso 1 1 calc R . .
C41 C 0.7873(3) 0.7583(2) 0.16624(13) 0.0567(7) Uani 1 1 d . . .
H41A H 0.7581 0.7523 0.2113 0.068 Uiso 1 1 calc R . .
H41B H 0.8416 0.6876 0.1587 0.068 Uiso 1 1 calc R . .
C42 C 0.6574(3) 0.7381(3) 0.11532(15) 0.0666(8) Uani 1 1 d . . .
H42A H 0.5993 0.6540 0.1207 0.080 Uiso 1 1 calc R . .
H42B H 0.6008 0.8063 0.1242 0.080 Uiso 1 1 calc R . .
C43 C 0.5499(3) 0.7486(3) 0.00501(19) 0.0736(9) Uani 1 1 d . . .
H43A H 0.5597 0.7428 -0.0427 0.110 Uiso 1 1 calc R . .
H43B H 0.5216 0.8314 0.0173 0.110 Uiso 1 1 calc R . .
H43C H 0.4773 0.6777 0.0137 0.110 Uiso 1 1 calc R . .
C44 C 0.7329(3) 0.6240(2) 0.02105(18) 0.0725(9) Uani 1 1 d . . .
H44A H 0.6641 0.5482 0.0275 0.109 Uiso 1 1 calc R . .
H44B H 0.8258 0.6185 0.0462 0.109 Uiso 1 1 calc R . .
H44C H 0.7408 0.6268 -0.0268 0.109 Uiso 1 1 calc R . .


_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
Na1 N1 2.4625(15) 2_666 ?
Na1 N2 2.4681(17) . ?
Na1 N1 2.4883(15) . ?
Na1 N3 2.5499(17) . ?
Na1 C11 3.1283(16) 2_666 ?
Na1 Na1 3.2807(13) 2_666 ?
Na2 N5 2.4653(18) . ?
Na2 N4 2.4753(16) 2_775 ?
Na2 N6 2.5502(19) . ?
Na2 N4 2.5673(16) . ?
Na2 C33 2.9821(18) 2_775 ?
Na2 C31 3.0639(18) . ?
Na2 C38 3.080(2) 2_775 ?
Na2 Na2 3.2698(14) 2_775 ?
N1 C9 1.363(2) . ?
N1 C11 1.420(2) . ?
N1 Na1 2.4625(15) 2_666 ?
N2 C17 1.456(3) . ?
N2 C18 1.469(2) . ?
N2 C19 1.471(2) . ?
N3 C22 1.460(3) . ?
N3 C21 1.467(3) . ?
N3 C20 1.473(3) . ?
N4 C31 1.391(2) . ?
N4 C33 1.395(2) . ?
N4 Na2 2.4753(16) 2_775 ?
N5 C40 1.457(3) . ?
N5 C39 1.460(2) . ?
N5 C41 1.462(3) . ?
N6 C44 1.443(3) . ?
N6 C43 1.462(4) . ?
N6 C42 1.481(3) . ?
C1 C2 1.375(2) . ?
C1 C10 1.413(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.402(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.366(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.413(2) . ?
C5 C10 1.424(2) . ?
C6 C7 1.365(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.398(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.409(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.455(2) . ?
C11 C12 1.394(2) . ?
C11 C16 1.397(2) . ?
C11 Na1 3.1283(16) 2_666 ?
C12 C13 1.388(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.512(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.371(3) . ?
C23 C32 1.410(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.403(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.359(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.417(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.417(3) . ?
C27 C32 1.425(3) . ?
C28 C29 1.370(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.438(2) . ?
C33 C38 1.401(2) . ?
C33 C34 1.411(2) . ?
C33 Na2 2.9821(18) 2_775 ?
C34 C35 1.389(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.371(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(3) . ?
C37 H37 0.9500 . ?
C38 Na2 3.080(2) 2_775 ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.487(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

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
N1 Na1 N2 137.85(6) 2_666 . ?
N1 Na1 N1 97.00(5) 2_666 . ?
N2 Na1 N1 110.96(5) . . ?
N1 Na1 N3 113.26(5) 2_666 . ?
N2 Na1 N3 73.85(5) . . ?
N1 Na1 N3 127.73(5) . . ?
N1 Na1 C11 26.12(4) 2_666 2_666 ?
N2 Na1 C11 112.78(5) . 2_666 ?
N1 Na1 C11 106.17(5) . 2_666 ?
N3 Na1 C11 119.90(5) . 2_666 ?
N1 Na1 Na1 48.83(4) 2_666 2_666 ?
N2 Na1 Na1 145.88(5) . 2_666 ?
N1 Na1 Na1 48.16(4) . 2_666 ?
N3 Na1 Na1 139.51(5) . 2_666 ?
C11 Na1 Na1 62.44(4) 2_666 2_666 ?
N5 Na2 N4 118.42(6) . 2_775 ?
N5 Na2 N6 74.09(6) . . ?
N4 Na2 N6 124.90(7) 2_775 . ?
N5 Na2 N4 122.95(6) . . ?
N4 Na2 N4 99.18(5) 2_775 . ?
N6 Na2 N4 118.51(6) . . ?
N5 Na2 C33 93.53(5) . 2_775 ?
N4 Na2 C33 27.68(5) 2_775 2_775 ?
N6 Na2 C33 133.32(6) . 2_775 ?
N4 Na2 C33 106.12(5) . 2_775 ?
N5 Na2 C31 96.68(6) . . ?
N4 Na2 C31 120.52(5) 2_775 . ?
N6 Na2 C31 109.46(6) . . ?
N4 Na2 C31 26.79(5) . . ?
C33 Na2 C31 116.70(5) 2_775 . ?
N5 Na2 C38 83.52(5) . 2_775 ?
N4 Na2 C38 50.22(5) 2_775 2_775 ?
N6 Na2 C38 149.41(6) . 2_775 ?
N4 Na2 C38 91.06(5) . 2_775 ?
C33 Na2 C38 26.67(5) 2_775 2_775 ?
C31 Na2 C38 93.38(5) . 2_775 ?
N5 Na2 Na2 141.94(6) . 2_775 ?
N4 Na2 Na2 50.82(4) 2_775 2_775 ?
N6 Na2 Na2 143.88(6) . 2_775 ?
N4 Na2 Na2 48.36(4) . 2_775 ?
C33 Na2 Na2 63.11(4) 2_775 2_775 ?
C31 Na2 Na2 71.55(4) . 2_775 ?
C38 Na2 Na2 61.98(4) 2_775 2_775 ?
C9 N1 C11 114.48(13) . . ?
C9 N1 Na1 128.51(10) . 2_666 ?
C11 N1 Na1 104.12(9) . 2_666 ?
C9 N1 Na1 109.16(10) . . ?
C11 N1 Na1 113.73(10) . . ?
Na1 N1 Na1 83.00(5) 2_666 . ?
C17 N2 C18 109.10(17) . . ?
C17 N2 C19 111.47(16) . . ?
C18 N2 C19 108.30(16) . . ?
C17 N2 Na1 106.47(12) . . ?
C18 N2 Na1 115.33(12) . . ?
C19 N2 Na1 106.18(12) . . ?
C22 N3 C21 108.10(16) . . ?
C22 N3 C20 112.10(17) . . ?
C21 N3 C20 108.00(15) . . ?
C22 N3 Na1 97.87(11) . . ?
C21 N3 Na1 123.04(12) . . ?
C20 N3 Na1 107.40(11) . . ?
C31 N4 C33 116.25(14) . . ?
C31 N4 Na2 145.50(12) . 2_775 ?
C33 N4 Na2 96.81(10) . 2_775 ?
C31 N4 Na2 96.92(10) . . ?
C33 N4 Na2 108.10(10) . . ?
Na2 N4 Na2 80.82(5) 2_775 . ?
C40 N5 C39 108.40(17) . . ?
C40 N5 C41 109.22(18) . . ?
C39 N5 C41 110.86(18) . . ?
C40 N5 Na2 115.65(13) . . ?
C39 N5 Na2 105.41(12) . . ?
C41 N5 Na2 107.25(14) . . ?
C44 N6 C43 108.5(2) . . ?
C44 N6 C42 113.2(2) . . ?
C43 N6 C42 105.5(2) . . ?
C44 N6 Na2 104.12(14) . . ?
C43 N6 Na2 120.47(16) . . ?
C42 N6 Na2 105.31(14) . . ?
C2 C1 C10 121.82(16) . . ?
C2 C1 H1 119.1 . . ?
C10 C1 H1 119.1 . . ?
C1 C2 C3 120.23(16) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 119.55(16) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 121.70(16) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 121.03(16) . . ?
C6 C5 C10 120.11(15) . . ?
C4 C5 C10 118.86(15) . . ?
C7 C6 C5 118.99(16) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 C8 122.34(15) . . ?
C6 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
C7 C8 C9 121.92(15) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
N1 C9 C8 124.74(15) . . ?
N1 C9 C10 119.23(13) . . ?
C8 C9 C10 116.02(14) . . ?
C1 C10 C5 117.80(15) . . ?
C1 C10 C9 121.61(14) . . ?
C5 C10 C9 120.59(14) . . ?
C12 C11 C16 117.19(15) . . ?
C12 C11 N1 122.14(15) . . ?
C16 C11 N1 120.64(14) . . ?
C12 C11 Na1 134.21(11) . 2_666 ?
C16 C11 Na1 87.14(10) . 2_666 ?
N1 C11 Na1 49.77(7) . 2_666 ?
C13 C12 C11 121.37(16) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C14 C13 C12 120.39(16) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.27(16) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 120.30(17) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 121.46(16) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
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 . . ?
N2 C19 C20 114.21(16) . . ?
N2 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
N2 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
N3 C20 C19 113.64(16) . . ?
N3 C20 H20A 108.8 . . ?
C19 C20 H20A 108.8 . . ?
N3 C20 H20B 108.8 . . ?
C19 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
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 . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C32 121.2(2) . . ?
C24 C23 H23 119.4 . . ?
C32 C23 H23 119.4 . . ?
C23 C24 C25 120.6(2) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 119.6(2) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 121.4(2) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C28 121.27(19) . . ?
C26 C27 C32 118.9(2) . . ?
C28 C27 C32 119.85(17) . . ?
C29 C28 C27 119.10(18) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 120.93(19) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C31 C30 C29 123.26(18) . . ?
C31 C30 H30 118.4 . . ?
C29 C30 H30 118.4 . . ?
N4 C31 C30 124.55(16) . . ?
N4 C31 C32 119.20(16) . . ?
C30 C31 C32 116.03(16) . . ?
N4 C31 Na2 56.29(8) . . ?
C30 C31 Na2 105.28(11) . . ?
C32 C31 Na2 104.59(10) . . ?
C23 C32 C27 117.98(17) . . ?
C23 C32 C31 121.44(17) . . ?
C27 C32 C31 120.57(17) . . ?
N4 C33 C38 119.88(15) . . ?
N4 C33 C34 124.03(16) . . ?
C38 C33 C34 115.97(16) . . ?
N4 C33 Na2 55.51(8) . 2_775 ?
C38 C33 Na2 80.55(10) . 2_775 ?
C34 C33 Na2 134.74(12) . 2_775 ?
C35 C34 C33 121.18(17) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C36 C35 C34 121.16(18) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C37 C36 C35 118.73(18) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C36 C37 C38 120.60(18) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C33 122.35(17) . . ?
C37 C38 Na2 138.07(13) . 2_775 ?
C33 C38 Na2 72.78(10) . 2_775 ?
C37 C38 H38 118.8 . . ?
C33 C38 H38 118.8 . . ?
Na2 C38 H38 62.3 2_775 . ?
N5 C39 H39A 109.5 . . ?
N5 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N5 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N5 C40 H40A 109.5 . . ?
N5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N5 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N5 C41 C42 114.5(2) . . ?
N5 C41 H41A 108.6 . . ?
C42 C41 H41A 108.6 . . ?
N5 C41 H41B 108.6 . . ?
C42 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?
N6 C42 C41 114.4(2) . . ?
N6 C42 H42A 108.7 . . ?
C41 C42 H42A 108.7 . . ?
N6 C42 H42B 108.7 . . ?
C41 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
N6 C43 H43A 109.5 . . ?
N6 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N6 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N6 C44 H44A 109.5 . . ?
N6 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N6 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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
N1 Na1 N1 C9 -128.42(11) 2_666 . . . ?
N2 Na1 N1 C9 19.45(12) . . . . ?
N3 Na1 N1 C9 104.85(11) . . . . ?
C11 Na1 N1 C9 -103.43(10) 2_666 . . . ?
Na1 Na1 N1 C9 -128.42(11) 2_666 . . . ?
N1 Na1 N1 C11 102.39(11) 2_666 . . . ?
N2 Na1 N1 C11 -109.74(11) . . . . ?
N3 Na1 N1 C11 -24.34(13) . . . . ?
C11 Na1 N1 C11 127.38(9) 2_666 . . . ?
Na1 Na1 N1 C11 102.39(11) 2_666 . . . ?
N1 Na1 N1 Na1 0.0 2_666 . . 2_666 ?
N2 Na1 N1 Na1 147.88(6) . . . 2_666 ?
N3 Na1 N1 Na1 -126.73(7) . . . 2_666 ?
C11 Na1 N1 Na1 25.00(5) 2_666 . . 2_666 ?
N1 Na1 N2 C17 155.26(12) 2_666 . . . ?
N1 Na1 N2 C17 27.12(13) . . . . ?
N3 Na1 N2 C17 -97.72(13) . . . . ?
C11 Na1 N2 C17 146.09(12) 2_666 . . . ?
Na1 Na1 N2 C17 72.05(15) 2_666 . . . ?
N1 Na1 N2 C18 34.10(18) 2_666 . . . ?
N1 Na1 N2 C18 -94.04(14) . . . . ?
N3 Na1 N2 C18 141.12(15) . . . . ?
C11 Na1 N2 C18 24.94(15) 2_666 . . . ?
Na1 Na1 N2 C18 -49.11(18) 2_666 . . . ?
N1 Na1 N2 C19 -85.84(14) 2_666 . . . ?
N1 Na1 N2 C19 146.02(11) . . . . ?
N3 Na1 N2 C19 21.18(11) . . . . ?
C11 Na1 N2 C19 -95.01(12) 2_666 . . . ?
Na1 Na1 N2 C19 -169.06(10) 2_666 . . . ?
N1 Na1 N3 C22 25.53(14) 2_666 . . . ?
N2 Na1 N3 C22 -110.17(13) . . . . ?
N1 Na1 N3 C22 145.54(12) . . . . ?
C11 Na1 N3 C22 -2.80(14) 2_666 . . . ?
Na1 Na1 N3 C22 78.66(14) 2_666 . . . ?
N1 Na1 N3 C21 -92.12(15) 2_666 . . . ?
N2 Na1 N3 C21 132.18(15) . . . . ?
N1 Na1 N3 C21 27.89(17) . . . . ?
C11 Na1 N3 C21 -120.45(14) 2_666 . . . ?
Na1 Na1 N3 C21 -38.99(18) 2_666 . . . ?
N1 Na1 N3 C20 141.71(11) 2_666 . . . ?
N2 Na1 N3 C20 6.01(11) . . . . ?
N1 Na1 N3 C20 -98.27(12) . . . . ?
C11 Na1 N3 C20 113.38(11) 2_666 . . . ?
Na1 Na1 N3 C20 -165.15(10) 2_666 . . . ?
N5 Na2 N4 C31 12.44(13) . . . . ?
N4 Na2 N4 C31 145.22(12) 2_775 . . . ?
N6 Na2 N4 C31 -76.44(12) . . . . ?
C33 Na2 N4 C31 117.72(10) 2_775 . . . ?
C38 Na2 N4 C31 95.40(10) 2_775 . . . ?
Na2 Na2 N4 C31 145.22(12) 2_775 . . . ?
N5 Na2 N4 C33 133.00(11) . . . . ?
N4 Na2 N4 C33 -94.22(11) 2_775 . . . ?
N6 Na2 N4 C33 44.12(13) . . . . ?
C33 Na2 N4 C33 -121.72(9) 2_775 . . . ?
C31 Na2 N4 C33 120.56(16) . . . . ?
C38 Na2 N4 C33 -144.04(11) 2_775 . . . ?
Na2 Na2 N4 C33 -94.22(11) 2_775 . . . ?
N5 Na2 N4 Na2 -132.78(7) . . . 2_775 ?
N4 Na2 N4 Na2 0.0 2_775 . . 2_775 ?
N6 Na2 N4 Na2 138.35(7) . . . 2_775 ?
C33 Na2 N4 Na2 -27.49(5) 2_775 . . 2_775 ?
C31 Na2 N4 Na2 -145.22(12) . . . 2_775 ?
C38 Na2 N4 Na2 -49.82(5) 2_775 . . 2_775 ?
N4 Na2 N5 C40 -100.36(15) 2_775 . . . ?
N6 Na2 N5 C40 138.16(15) . . . . ?
N4 Na2 N5 C40 24.17(16) . . . . ?
C33 Na2 N5 C40 -87.64(14) 2_775 . . . ?
C31 Na2 N5 C40 29.78(15) . . . . ?
C38 Na2 N5 C40 -62.88(14) 2_775 . . . ?
Na2 Na2 N5 C40 -38.67(18) 2_775 . . . ?
N4 Na2 N5 C39 19.35(15) 2_775 . . . ?
N6 Na2 N5 C39 -102.13(14) . . . . ?
N4 Na2 N5 C39 143.88(12) . . . . ?
C33 Na2 N5 C39 32.07(13) 2_775 . . . ?
C31 Na2 N5 C39 149.49(13) . . . . ?
C38 Na2 N5 C39 56.83(13) 2_775 . . . ?
Na2 Na2 N5 C39 81.04(15) 2_775 . . . ?
N4 Na2 N5 C41 137.53(15) 2_775 . . . ?
N6 Na2 N5 C41 16.06(15) . . . . ?
N4 Na2 N5 C41 -97.94(16) . . . . ?
C33 Na2 N5 C41 150.25(15) 2_775 . . . ?
C31 Na2 N5 C41 -92.33(15) . . . . ?
C38 Na2 N5 C41 175.01(16) 2_775 . . . ?
Na2 Na2 N5 C41 -160.77(14) 2_775 . . . ?
N5 Na2 N6 C44 -108.12(19) . . . . ?
N4 Na2 N6 C44 138.02(18) 2_775 . . . ?
N4 Na2 N6 C44 11.1(2) . . . . ?
C33 Na2 N6 C44 172.30(18) 2_775 . . . ?
C31 Na2 N6 C44 -16.5(2) . . . . ?
C38 Na2 N6 C44 -152.64(18) 2_775 . . . ?
Na2 Na2 N6 C44 68.6(2) 2_775 . . . ?
N5 Na2 N6 C43 130.0(2) . . . . ?
N4 Na2 N6 C43 16.2(2) 2_775 . . . ?
N4 Na2 N6 C43 -110.71(19) . . . . ?
C33 Na2 N6 C43 50.4(2) 2_775 . . . ?
C31 Na2 N6 C43 -138.40(19) . . . . ?
C38 Na2 N6 C43 85.5(2) 2_775 . . . ?
Na2 Na2 N6 C43 -53.3(2) 2_775 . . . ?
N5 Na2 N6 C42 11.19(16) . . . . ?
N4 Na2 N6 C42 -102.67(17) 2_775 . . . ?
N4 Na2 N6 C42 130.45(16) . . . . ?
C33 Na2 N6 C42 -68.39(19) 2_775 . . . ?
C31 Na2 N6 C42 102.76(17) . . . . ?
C38 Na2 N6 C42 -33.3(2) 2_775 . . . ?
Na2 Na2 N6 C42 -172.13(15) 2_775 . . . ?
C10 C1 C2 C3 -1.5(3) . . . . ?
C1 C2 C3 C4 1.4(3) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C3 C4 C5 C6 177.61(18) . . . . ?
C3 C4 C5 C10 -1.7(3) . . . . ?
C4 C5 C6 C7 179.52(17) . . . . ?
C10 C5 C6 C7 -1.2(3) . . . . ?
C5 C6 C7 C8 -0.6(3) . . . . ?
C6 C7 C8 C9 1.3(3) . . . . ?
C11 N1 C9 C8 7.9(2) . . . . ?
Na1 N1 C9 C8 142.74(13) 2_666 . . . ?
Na1 N1 C9 C8 -120.85(14) . . . . ?
C11 N1 C9 C10 -173.53(14) . . . . ?
Na1 N1 C9 C10 -38.7(2) 2_666 . . . ?
Na1 N1 C9 C10 57.69(16) . . . . ?
C7 C8 C9 N1 178.37(16) . . . . ?
C7 C8 C9 C10 -0.2(2) . . . . ?
C2 C1 C10 C5 -0.1(2) . . . . ?
C2 C1 C10 C9 179.94(16) . . . . ?
C6 C5 C10 C1 -177.71(16) . . . . ?
C4 C5 C10 C1 1.6(2) . . . . ?
C6 C5 C10 C9 2.3(2) . . . . ?
C4 C5 C10 C9 -178.40(15) . . . . ?
N1 C9 C10 C1 -0.2(2) . . . . ?
C8 C9 C10 C1 178.44(15) . . . . ?
N1 C9 C10 C5 179.78(14) . . . . ?
C8 C9 C10 C5 -1.6(2) . . . . ?
C9 N1 C11 C12 -91.75(18) . . . . ?
Na1 N1 C11 C12 123.17(14) 2_666 . . . ?
Na1 N1 C11 C12 34.70(18) . . . . ?
C9 N1 C11 C16 90.34(18) . . . . ?
Na1 N1 C11 C16 -54.74(16) 2_666 . . . ?
Na1 N1 C11 C16 -143.22(13) . . . . ?
C9 N1 C11 Na1 145.08(16) . . . 2_666 ?
Na1 N1 C11 Na1 -88.48(8) . . . 2_666 ?
C16 C11 C12 C13 1.6(2) . . . . ?
N1 C11 C12 C13 -176.42(15) . . . . ?
Na1 C11 C12 C13 -113.36(18) 2_666 . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C12 C13 C14 C15 -1.4(3) . . . . ?
C13 C14 C15 C16 1.1(3) . . . . ?
C14 C15 C16 C11 0.6(3) . . . . ?
C12 C11 C16 C15 -1.9(3) . . . . ?
N1 C11 C16 C15 176.13(16) . . . . ?
Na1 C11 C16 C15 137.51(16) 2_666 . . . ?
C17 N2 C19 C20 67.0(2) . . . . ?
C18 N2 C19 C20 -173.02(17) . . . . ?
Na1 N2 C19 C20 -48.60(19) . . . . ?
C22 N3 C20 C19 73.2(2) . . . . ?
C21 N3 C20 C19 -167.85(16) . . . . ?
Na1 N3 C20 C19 -33.21(18) . . . . ?
N2 C19 C20 N3 59.2(2) . . . . ?
C32 C23 C24 C25 0.0(3) . . . . ?
C23 C24 C25 C26 4.1(3) . . . . ?
C24 C25 C26 C27 -2.9(3) . . . . ?
C25 C26 C27 C28 178.98(19) . . . . ?
C25 C26 C27 C32 -2.2(3) . . . . ?
C26 C27 C28 C29 179.55(18) . . . . ?
C32 C27 C28 C29 0.8(3) . . . . ?
C27 C28 C29 C30 -2.3(3) . . . . ?
C28 C29 C30 C31 -0.5(3) . . . . ?
C33 N4 C31 C30 -28.4(2) . . . . ?
Na2 N4 C31 C30 169.58(15) 2_775 . . . ?
Na2 N4 C31 C30 85.71(17) . . . . ?
C33 N4 C31 C32 157.35(15) . . . . ?
Na2 N4 C31 C32 -4.7(3) 2_775 . . . ?
Na2 N4 C31 C32 -88.51(15) . . . . ?
C33 N4 C31 Na2 -114.13(15) . . . . ?
Na2 N4 C31 Na2 83.86(18) 2_775 . . . ?
C29 C30 C31 N4 -169.74(17) . . . . ?
C29 C30 C31 C32 4.6(3) . . . . ?
C29 C30 C31 Na2 -110.44(17) . . . . ?
N5 Na2 C31 N4 -169.52(11) . . . . ?
N4 Na2 C31 N4 -40.82(13) 2_775 . . . ?
N6 Na2 C31 N4 115.04(11) . . . . ?
C33 Na2 C31 N4 -72.15(11) 2_775 . . . ?
C38 Na2 C31 N4 -85.66(11) 2_775 . . . ?
Na2 Na2 C31 N4 -26.71(9) 2_775 . . . ?
N5 Na2 C31 C30 68.85(12) . . . . ?
N4 Na2 C31 C30 -162.45(11) 2_775 . . . ?
N6 Na2 C31 C30 -6.59(14) . . . . ?
N4 Na2 C31 C30 -121.63(17) . . . . ?
C33 Na2 C31 C30 166.22(11) 2_775 . . . ?
C38 Na2 C31 C30 152.71(12) 2_775 . . . ?
Na2 Na2 C31 C30 -148.34(12) 2_775 . . . ?
N5 Na2 C31 C32 -53.91(12) . . . . ?
N4 Na2 C31 C32 74.79(13) 2_775 . . . ?
N6 Na2 C31 C32 -129.35(12) . . . . ?
N4 Na2 C31 C32 115.61(17) . . . . ?
C33 Na2 C31 C32 43.46(13) 2_775 . . . ?
C38 Na2 C31 C32 29.95(12) 2_775 . . . ?
Na2 Na2 C31 C32 88.90(12) 2_775 . . . ?
C24 C23 C32 C27 -5.1(3) . . . . ?
C24 C23 C32 C31 176.31(18) . . . . ?
C26 C27 C32 C23 6.1(2) . . . . ?
C28 C27 C32 C23 -175.08(17) . . . . ?
C26 C27 C32 C31 -175.27(16) . . . . ?
C28 C27 C32 C31 3.5(2) . . . . ?
N4 C31 C32 C23 -12.8(2) . . . . ?
C30 C31 C32 C23 172.51(17) . . . . ?
Na2 C31 C32 C23 -72.01(17) . . . . ?
N4 C31 C32 C27 168.65(15) . . . . ?
C30 C31 C32 C27 -6.1(2) . . . . ?
Na2 C31 C32 C27 109.42(15) . . . . ?
C31 N4 C33 C38 138.80(17) . . . . ?
Na2 N4 C33 C38 -51.35(16) 2_775 . . . ?
Na2 N4 C33 C38 31.18(18) . . . . ?
C31 N4 C33 C34 -45.3(2) . . . . ?
Na2 N4 C33 C34 124.51(15) 2_775 . . . ?
Na2 N4 C33 C34 -152.95(14) . . . . ?
C31 N4 C33 Na2 -169.85(17) . . . 2_775 ?
Na2 N4 C33 Na2 82.54(7) . . . 2_775 ?
N4 C33 C34 C35 -176.93(17) . . . . ?
C38 C33 C34 C35 -0.9(3) . . . . ?
Na2 C33 C34 C35 -104.0(2) 2_775 . . . ?
C33 C34 C35 C36 0.0(3) . . . . ?
C34 C35 C36 C37 0.9(3) . . . . ?
C35 C36 C37 C38 -0.8(3) . . . . ?
C36 C37 C38 C33 -0.3(3) . . . . ?
C36 C37 C38 Na2 100.2(2) . . . 2_775 ?
N4 C33 C38 C37 177.26(17) . . . . ?
C34 C33 C38 C37 1.1(3) . . . . ?
Na2 C33 C38 C37 136.53(18) 2_775 . . . ?
N4 C33 C38 Na2 40.74(14) . . . 2_775 ?
C34 C33 C38 Na2 -135.45(15) . . . 2_775 ?
C40 N5 C41 C42 -170.2(2) . . . . ?
C39 N5 C41 C42 70.4(3) . . . . ?
Na2 N5 C41 C42 -44.1(2) . . . . ?
C44 N6 C42 C41 74.3(3) . . . . ?
C43 N6 C42 C41 -167.2(2) . . . . ?
Na2 N6 C42 C41 -38.8(3) . . . . ?
N5 C41 C42 N6 60.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.927
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.050
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl_zz
_database_code_depnum_ccdc_archive 'CCDC 1434861'
_audit_update_record             
;
2015-11-02 deposited with the CCDC.
2015-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H61 N4 Na O Zn'
_chemical_formula_weight         558.17

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'
O O 0.0106 0.0060 '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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   10.5426(9)
_cell_length_b                   10.6529(9)
_cell_length_c                   15.3375(13)
_cell_angle_alpha                86.581(7)
_cell_angle_beta                 73.239(8)
_cell_angle_gamma                76.553(7)
_cell_volume                     1604.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7104
_cell_measurement_theta_min      3.1284
_cell_measurement_theta_max      29.6022

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94691
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'As implemented within CrysalisPro'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       omega-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17293
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         27.00
_reflns_number_total             7011
_reflns_number_gt                5790
_reflns_threshold_expression     I>2sigma(I)

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

_refine_special_details          
; 
 Refinement of 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 > 2sigma(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)+(0.0422P)²+1.1569P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7011
_refine_ls_number_parameters     358
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1075
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.95423(3) 0.34030(2) 0.258799(18) 0.02544(9) Uani 1 1 d . A .
Na1 Na 1.08212(10) 0.57836(8) 0.23168(6) 0.0274(2) Uani 1 1 d . . .
O1 O 1.13936(16) 0.36118(14) 0.23783(11) 0.0276(4) Uani 1 1 d . A .
N3 N 0.8572(2) 0.52482(17) 0.27566(12) 0.0243(4) Uani 1 1 d . A .
N4 N 1.2400(2) 0.24052(17) 0.22204(12) 0.0238(4) Uani 1 1 d . . .
N1 N 1.1616(11) 0.7415(11) 0.3027(6) 0.0375(10) Uani 0.499(4) 1 d PDU A 1
N2 N 1.140(3) 0.750(3) 0.104(2) 0.0379(13) Uani 0.499(4) 1 d PDU A 1
C1 C 1.0806(8) 0.7901(7) 0.3944(5) 0.0525(12) Uani 0.499(4) 1 d PDU A 1
H1A H 1.0835 0.7191 0.4379 0.079 Uiso 0.499(4) 1 calc PR A 1
H1B H 0.9862 0.8262 0.3943 0.079 Uiso 0.499(4) 1 calc PR A 1
H1C H 1.1181 0.8574 0.4120 0.079 Uiso 0.499(4) 1 calc PR A 1
C2 C 1.2986(11) 0.6886(10) 0.3123(7) 0.063(2) Uani 0.499(4) 1 d PDU A 1
H2A H 1.3280 0.7547 0.3385 0.094 Uiso 0.499(4) 1 calc PR A 1
H2B H 1.3621 0.6624 0.2523 0.094 Uiso 0.499(4) 1 calc PR A 1
H2C H 1.2972 0.6136 0.3525 0.094 Uiso 0.499(4) 1 calc PR A 1
C3 C 1.1624(8) 0.8506(6) 0.2396(4) 0.0527(11) Uani 0.499(4) 1 d PDU A 1
H3A H 1.2132 0.9087 0.2557 0.063 Uiso 0.499(4) 1 calc PR A 1
H3B H 1.0676 0.8997 0.2480 0.063 Uiso 0.499(4) 1 calc PR A 1
C4 C 1.225(2) 0.8126(19) 0.1401(7) 0.057(2) Uani 0.499(4) 1 d PDU A 1
H4A H 1.2401 0.8907 0.1041 0.068 Uiso 0.499(4) 1 calc PR A 1
H4B H 1.3147 0.7528 0.1329 0.068 Uiso 0.499(4) 1 calc PR A 1
C5 C 1.028(3) 0.851(4) 0.0877(17) 0.059(3) Uani 0.499(4) 1 d PDU A 1
H5A H 0.9728 0.8942 0.1453 0.089 Uiso 0.499(4) 1 calc PR A 1
H5B H 0.9710 0.8109 0.0624 0.089 Uiso 0.499(4) 1 calc PR A 1
H5C H 1.0645 0.9138 0.0446 0.089 Uiso 0.499(4) 1 calc PR A 1
C6 C 1.222(2) 0.690(2) 0.0161(16) 0.047(3) Uani 0.499(4) 1 d PDU A 1
H6A H 1.2567 0.7549 -0.0258 0.071 Uiso 0.499(4) 1 calc PR A 1
H6B H 1.1655 0.6500 -0.0096 0.071 Uiso 0.499(4) 1 calc PR A 1
H6C H 1.2987 0.6229 0.0250 0.071 Uiso 0.499(4) 1 calc PR A 1
C7 C 1.3594(3) 0.3314(3) 0.3185(2) 0.0438(7) Uani 1 1 d . . .
H7A H 1.4402 0.3388 0.2689 0.066 Uiso 1 1 calc R A .
H7B H 1.3838 0.3151 0.3758 0.066 Uiso 1 1 calc R . .
H7C H 1.2899 0.4119 0.3238 0.066 Uiso 1 1 calc R . .
C8 C 1.1927(3) 0.1972(3) 0.38251(16) 0.0356(6) Uani 1 1 d . . .
H8A H 1.1243 0.2779 0.4003 0.053 Uiso 1 1 calc R A .
H8B H 1.2329 0.1678 0.4324 0.053 Uiso 1 1 calc R . .
H8C H 1.1495 0.1313 0.3692 0.053 Uiso 1 1 calc R . .
C9 C 1.3035(2) 0.2195(2) 0.29799(16) 0.0276(5) Uani 1 1 d . A .
C10 C 1.4159(3) 0.0959(2) 0.27782(17) 0.0320(6) Uani 1 1 d . . .
H10A H 1.4651 0.0858 0.3248 0.038 Uiso 1 1 calc R A .
H10B H 1.3736 0.0210 0.2824 0.038 Uiso 1 1 calc R . .
C11 C 1.5168(3) 0.0941(3) 0.18506(18) 0.0369(6) Uani 1 1 d . A .
H11A H 1.5667 0.1632 0.1814 0.044 Uiso 1 1 calc R . .
H11B H 1.5835 0.0101 0.1744 0.044 Uiso 1 1 calc R . .
C12 C 1.4405(3) 0.1148(2) 0.11402(17) 0.0353(6) Uani 1 1 d . . .
H12A H 1.3981 0.0409 0.1149 0.042 Uiso 1 1 calc R A .
H12B H 1.5060 0.1166 0.0532 0.042 Uiso 1 1 calc R . .
C13 C 1.3299(3) 0.2397(3) 0.12808(17) 0.0361(6) Uani 1 1 d . A .
C14 C 1.2404(3) 0.2344(4) 0.06631(19) 0.0616(10) Uani 1 1 d . . .
H14A H 1.1925 0.1645 0.0860 0.092 Uiso 1 1 calc R A .
H14B H 1.2974 0.2185 0.0033 0.092 Uiso 1 1 calc R . .
H14C H 1.1740 0.3168 0.0700 0.092 Uiso 1 1 calc R . .
C15 C 1.3940(4) 0.3571(3) 0.1031(2) 0.0637(11) Uani 1 1 d . . .
H15A H 1.3263 0.4355 0.1285 0.095 Uiso 1 1 calc R A .
H15B H 1.4252 0.3641 0.0367 0.095 Uiso 1 1 calc R . .
H15C H 1.4714 0.3466 0.1281 0.095 Uiso 1 1 calc R . .
C16 C 0.6707(3) 0.5031(3) 0.20592(19) 0.0391(6) Uani 1 1 d . A .
H16A H 0.7045 0.4093 0.2064 0.059 Uiso 1 1 calc R . .
H16B H 0.6414 0.5276 0.1510 0.059 Uiso 1 1 calc R . .
H16C H 0.5936 0.5297 0.2600 0.059 Uiso 1 1 calc R . .
C17 C 0.8912(3) 0.5392(2) 0.11371(16) 0.0362(6) Uani 1 1 d . A .
H17A H 0.9657 0.5820 0.1091 0.054 Uiso 1 1 calc R . .
H17B H 0.8485 0.5699 0.0652 0.054 Uiso 1 1 calc R . .
H17C H 0.9271 0.4456 0.1076 0.054 Uiso 1 1 calc R . .
C18 C 0.7853(3) 0.5704(2) 0.20655(16) 0.0299(5) Uani 1 1 d . . .
C19 C 0.7293(3) 0.7169(2) 0.21363(17) 0.0368(6) Uani 1 1 d . A .
H19A H 0.8060 0.7605 0.1928 0.044 Uiso 1 1 calc R . .
H19B H 0.6706 0.7427 0.1725 0.044 Uiso 1 1 calc R . .
C20 C 0.6475(3) 0.7623(2) 0.30994(18) 0.0370(6) Uani 1 1 d . . .
H20A H 0.6211 0.8578 0.3120 0.044 Uiso 1 1 calc R A .
H20B H 0.5635 0.7290 0.3283 0.044 Uiso 1 1 calc R . .
C21 C 0.7323(3) 0.7140(2) 0.37520(17) 0.0333(6) Uani 1 1 d . A .
H21A H 0.6768 0.7403 0.4380 0.040 Uiso 1 1 calc R . .
H21B H 0.8112 0.7549 0.3602 0.040 Uiso 1 1 calc R . .
C22 C 0.7832(2) 0.5675(2) 0.37095(15) 0.0272(5) Uani 1 1 d . . .
C23 C 0.8854(3) 0.5285(2) 0.42602(16) 0.0327(6) Uani 1 1 d . A .
H23A H 0.9143 0.4341 0.4266 0.049 Uiso 1 1 calc R . .
H23B H 0.8430 0.5608 0.4886 0.049 Uiso 1 1 calc R . .
H23C H 0.9647 0.5653 0.3983 0.049 Uiso 1 1 calc R . .
C24 C 0.6638(3) 0.5032(3) 0.41781(18) 0.0387(6) Uani 1 1 d . A .
H24A H 0.5865 0.5400 0.3938 0.058 Uiso 1 1 calc R . .
H24B H 0.6370 0.5188 0.4836 0.058 Uiso 1 1 calc R . .
H24C H 0.6923 0.4101 0.4057 0.058 Uiso 1 1 calc R . .
C25 C 0.9143(3) 0.1723(2) 0.2433(2) 0.0395(6) Uani 1 1 d . . .
H25A H 0.9089 0.1681 0.1802 0.047 Uiso 1 1 calc R A .
H25B H 0.9934 0.1042 0.2487 0.047 Uiso 1 1 calc R . .
C26 C 0.7876(3) 0.1373(2) 0.30660(19) 0.0374(6) Uani 1 1 d . A .
H26A H 0.7779 0.0550 0.2853 0.045 Uiso 1 1 calc R . .
H26B H 0.7073 0.2047 0.3024 0.045 Uiso 1 1 calc R . .
C27 C 0.7876(3) 0.1231(3) 0.40593(19) 0.0413(7) Uani 1 1 d . . .
H27A H 0.8633 0.0508 0.4111 0.050 Uiso 1 1 calc R A .
H27B H 0.8041 0.2029 0.4262 0.050 Uiso 1 1 calc R . .
C28 C 0.6556(4) 0.0983(3) 0.4684(2) 0.0546(8) Uani 1 1 d . A .
H28A H 0.5809 0.1722 0.4666 0.082 Uiso 1 1 calc R . .
H28B H 0.6628 0.0865 0.5308 0.082 Uiso 1 1 calc R . .
H28C H 0.6377 0.0203 0.4481 0.082 Uiso 1 1 calc R . .
N1A N 1.1874(11) 0.7295(11) 0.2968(6) 0.0375(10) Uani 0.501(4) 1 d PD A 2
N2A N 1.148(3) 0.758(3) 0.105(2) 0.0379(13) Uani 0.501(4) 1 d PD A 2
C3A C 1.2760(8) 0.7779(6) 0.2158(4) 0.0527(11) Uani 0.501(4) 1 d PD A 2
H3A1 H 1.3492 0.7046 0.1852 0.063 Uiso 0.501(4) 1 calc PR A 2
H3A2 H 1.3193 0.8398 0.2357 0.063 Uiso 0.501(4) 1 calc PR A 2
C1A C 1.0774(8) 0.8339(6) 0.3465(5) 0.0525(12) Uani 0.501(4) 1 d PD A 2
H1A1 H 1.1160 0.9036 0.3593 0.079 Uiso 0.501(4) 1 calc PR A 2
H1A2 H 1.0274 0.8006 0.4038 0.079 Uiso 0.501(4) 1 calc PR A 2
H1A3 H 1.0153 0.8672 0.3094 0.079 Uiso 0.501(4) 1 calc PR A 2
C6A C 1.252(2) 0.680(2) 0.0312(16) 0.047(3) Uani 0.501(4) 1 d PD A 2
H6A1 H 1.2142 0.6143 0.0115 0.071 Uiso 0.501(4) 1 calc PR A 2
H6A2 H 1.3304 0.6370 0.0528 0.071 Uiso 0.501(4) 1 calc PR A 2
H6A3 H 1.2815 0.7355 -0.0202 0.071 Uiso 0.501(4) 1 calc PR A 2
C2A C 1.2671(11) 0.6670(10) 0.3585(7) 0.063(2) Uani 0.501(4) 1 d PD A 2
H2A1 H 1.3455 0.6021 0.3246 0.094 Uiso 0.501(4) 1 calc PR A 2
H2A2 H 1.2099 0.6251 0.4081 0.094 Uiso 0.501(4) 1 calc PR A 2
H2A3 H 1.2989 0.7321 0.3839 0.094 Uiso 0.501(4) 1 calc PR A 2
C5A C 1.046(3) 0.841(3) 0.0667(17) 0.059(3) Uani 0.501(4) 1 d PD A 2
H5A1 H 0.9714 0.8880 0.1159 0.089 Uiso 0.501(4) 1 calc PR A 2
H5A2 H 1.0101 0.7873 0.0339 0.089 Uiso 0.501(4) 1 calc PR A 2
H5A3 H 1.0877 0.9021 0.0245 0.089 Uiso 0.501(4) 1 calc PR A 2
C4A C 1.204(2) 0.8436(19) 0.1477(8) 0.057(2) Uani 0.501(4) 1 d PD A 2
H4A1 H 1.1286 0.9151 0.1788 0.068 Uiso 0.501(4) 1 calc PR A 2
H4A2 H 1.2684 0.8817 0.0994 0.068 Uiso 0.501(4) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9477(17) . ?
Zn1 C25 1.973(2) . ?
Zn1 N3 1.9874(18) . ?
Zn1 Na1 3.0925(9) . ?
Na1 O1 2.2546(17) . ?
Na1 N3 2.462(2) . ?
Na1 N1 2.517(16) . ?
Na1 N1A 2.546(16) . ?
Na1 N2 2.64(4) . ?
Na1 N2A 2.70(4) . ?
O1 N4 1.446(2) . ?
N3 C18 1.471(3) . ?
N3 C22 1.486(3) . ?
N4 C13 1.478(3) . ?
N4 C9 1.485(3) . ?
N1 C3 1.467(8) . ?
N1 C2 1.470(8) . ?
N1 C1 1.472(8) . ?
N2 C4 1.465(8) . ?
N2 C6 1.468(9) . ?
N2 C5 1.470(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.515(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.531(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.524(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.532(3) . ?
C10 C11 1.509(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.509(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.531(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.528(4) . ?
C13 C15 1.534(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.544(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.533(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.533(3) . ?
C19 C20 1.522(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.519(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.527(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.524(3) . ?
C22 C24 1.546(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.519(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.522(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.515(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N1A C1A 1.467(8) . ?
N1A C3A 1.469(8) . ?
N1A C2A 1.474(8) . ?
N2A C4A 1.466(8) . ?
N2A C6A 1.467(8) . ?
N2A C5A 1.469(9) . ?
C3A C4A 1.512(9) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?

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
O1 Zn1 C25 122.06(9) . . ?
O1 Zn1 N3 98.86(7) . . ?
C25 Zn1 N3 138.39(11) . . ?
O1 Zn1 Na1 46.62(5) . . ?
C25 Zn1 Na1 163.43(8) . . ?
N3 Zn1 Na1 52.69(6) . . ?
O1 Na1 N3 78.52(7) . . ?
O1 Na1 N1 128.7(2) . . ?
N3 Na1 N1 128.5(2) . . ?
O1 Na1 N1A 124.6(2) . . ?
N3 Na1 N1A 133.90(19) . . ?
N1 Na1 N1A 5.9(4) . . ?
O1 Na1 N2 134.5(5) . . ?
N3 Na1 N2 120.7(5) . . ?
N1 Na1 N2 74.2(5) . . ?
N1A Na1 N2 74.0(5) . . ?
O1 Na1 N2A 135.3(5) . . ?
N3 Na1 N2A 122.7(5) . . ?
N1 Na1 N2A 71.9(5) . . ?
N1A Na1 N2A 71.6(5) . . ?
N2 Na1 N2A 2.5(9) . . ?
O1 Na1 Zn1 38.90(4) . . ?
N3 Na1 Zn1 39.94(4) . . ?
N1 Na1 Zn1 147.53(19) . . ?
N1A Na1 Zn1 148.18(19) . . ?
N2 Na1 Zn1 137.8(5) . . ?
N2A Na1 Zn1 140.2(5) . . ?
N4 O1 Zn1 113.45(12) . . ?
N4 O1 Na1 151.05(13) . . ?
Zn1 O1 Na1 94.49(7) . . ?
C18 N3 C22 116.42(18) . . ?
C18 N3 Zn1 112.79(14) . . ?
C22 N3 Zn1 115.98(14) . . ?
C18 N3 Na1 110.54(14) . . ?
C22 N3 Na1 109.92(14) . . ?
Zn1 N3 Na1 87.37(8) . . ?
O1 N4 C13 108.64(16) . . ?
O1 N4 C9 108.57(16) . . ?
C13 N4 C9 118.1(2) . . ?
C3 N1 C2 110.5(9) . . ?
C3 N1 C1 108.5(8) . . ?
C2 N1 C1 104.1(10) . . ?
C3 N1 Na1 104.9(7) . . ?
C2 N1 Na1 111.2(8) . . ?
C1 N1 Na1 117.7(8) . . ?
C4 N2 C6 108.9(17) . . ?
C4 N2 C5 108(3) . . ?
C6 N2 C5 107.9(18) . . ?
C4 N2 Na1 100.8(17) . . ?
C6 N2 Na1 112.1(19) . . ?
C5 N2 Na1 118(2) . . ?
N1 C3 C4 114.4(10) . . ?
N1 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
N1 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
N2 C4 C3 113.0(16) . . ?
N2 C4 H4A 109.0 . . ?
C3 C4 H4A 109.0 . . ?
N2 C4 H4B 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C9 C7 H7A 109.5 . . ?
C9 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C9 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 C8 106.1(2) . . ?
N4 C9 C7 115.7(2) . . ?
C8 C9 C7 108.0(2) . . ?
N4 C9 C10 108.23(18) . . ?
C8 C9 C10 108.2(2) . . ?
C7 C9 C10 110.3(2) . . ?
C11 C10 C9 113.6(2) . . ?
C11 C10 H10A 108.8 . . ?
C9 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C12 C11 C10 108.6(2) . . ?
C12 C11 H11A 110.0 . . ?
C10 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.3 . . ?
C11 C12 C13 113.5(2) . . ?
C11 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
N4 C13 C14 105.4(2) . . ?
N4 C13 C12 108.08(19) . . ?
C14 C13 C12 108.1(2) . . ?
N4 C13 C15 115.1(2) . . ?
C14 C13 C15 109.4(3) . . ?
C12 C13 C15 110.4(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 H16A 109.5 . . ?
C18 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C18 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C17 106.4(2) . . ?
N3 C18 C19 111.05(19) . . ?
C17 C18 C19 108.3(2) . . ?
N3 C18 C16 115.7(2) . . ?
C17 C18 C16 105.6(2) . . ?
C19 C18 C16 109.4(2) . . ?
C20 C19 C18 112.9(2) . . ?
C20 C19 H19A 109.0 . . ?
C18 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C21 C20 C19 109.7(2) . . ?
C21 C20 H20A 109.7 . . ?
C19 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C20 C21 C22 112.2(2) . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
N3 C22 C23 106.56(19) . . ?
N3 C22 C21 110.12(18) . . ?
C23 C22 C21 109.2(2) . . ?
N3 C22 C24 115.2(2) . . ?
C23 C22 C24 106.0(2) . . ?
C21 C22 C24 109.5(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Zn1 119.31(18) . . ?
C26 C25 H25A 107.5 . . ?
Zn1 C25 H25A 107.5 . . ?
C26 C25 H25B 107.5 . . ?
Zn1 C25 H25B 107.5 . . ?
H25A C25 H25B 107.0 . . ?
C25 C26 C27 114.4(2) . . ?
C25 C26 H26A 108.7 . . ?
C27 C26 H26A 108.7 . . ?
C25 C26 H26B 108.7 . . ?
C27 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C28 C27 C26 113.1(3) . . ?
C28 C27 H27A 109.0 . . ?
C26 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
C26 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C1A N1A C3A 111.6(8) . . ?
C1A N1A C2A 108.8(9) . . ?
C3A N1A C2A 110.1(8) . . ?
C1A N1A Na1 108.2(7) . . ?
C3A N1A Na1 103.8(7) . . ?
C2A N1A Na1 114.3(8) . . ?
C4A N2A C6A 112.4(17) . . ?
C4A N2A C5A 107(3) . . ?
C6A N2A C5A 108.3(17) . . ?
C4A N2A Na1 105.7(17) . . ?
C6A N2A Na1 102.5(19) . . ?
C5A N2A Na1 121(2) . . ?
N1A C3A C4A 114.3(11) . . ?
N1A C3A H3A1 108.7 . . ?
C4A C3A H3A1 108.7 . . ?
N1A C3A H3A2 108.7 . . ?
C4A C3A H3A2 108.7 . . ?
H3A1 C3A H3A2 107.6 . . ?
N1A C1A H1A1 109.5 . . ?
N1A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
N1A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
N2A C6A H6A1 109.5 . . ?
N2A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
N2A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
N1A C2A H2A1 109.5 . . ?
N1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
N1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
N2A C5A H5A1 109.5 . . ?
N2A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
N2A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
N2A C4A C3A 114.0(17) . . ?
N2A C4A H4A1 108.7 . . ?
C3A C4A H4A1 108.7 . . ?
N2A C4A H4A2 108.7 . . ?
C3A C4A H4A2 108.7 . . ?
H4A1 C4A H4A2 107.6 . . ?

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
C25 Zn1 Na1 O1 -52.0(3) . . . . ?
N3 Zn1 Na1 O1 170.66(10) . . . . ?
O1 Zn1 Na1 N3 -170.66(10) . . . . ?
C25 Zn1 Na1 N3 137.3(3) . . . . ?
O1 Zn1 Na1 N1 -84.6(4) . . . . ?
C25 Zn1 Na1 N1 -136.7(5) . . . . ?
N3 Zn1 Na1 N1 86.0(4) . . . . ?
O1 Zn1 Na1 N1A -73.6(4) . . . . ?
C25 Zn1 Na1 N1A -125.6(5) . . . . ?
N3 Zn1 Na1 N1A 97.1(4) . . . . ?
O1 Zn1 Na1 N2 107.1(8) . . . . ?
C25 Zn1 Na1 N2 55.1(9) . . . . ?
N3 Zn1 Na1 N2 -82.2(8) . . . . ?
O1 Zn1 Na1 N2A 106.3(8) . . . . ?
C25 Zn1 Na1 N2A 54.2(9) . . . . ?
N3 Zn1 Na1 N2A -83.1(8) . . . . ?
C25 Zn1 O1 N4 -7.60(18) . . . . ?
N3 Zn1 O1 N4 -179.72(13) . . . . ?
Na1 Zn1 O1 N4 -172.22(16) . . . . ?
C25 Zn1 O1 Na1 164.62(11) . . . . ?
N3 Zn1 O1 Na1 -7.51(8) . . . . ?
N3 Na1 O1 N4 171.2(3) . . . . ?
N1 Na1 O1 N4 -58.1(4) . . . . ?
N1A Na1 O1 N4 -52.8(4) . . . . ?
N2 Na1 O1 N4 49.2(8) . . . . ?
N2A Na1 O1 N4 45.9(8) . . . . ?
Zn1 Na1 O1 N4 165.1(3) . . . . ?
N3 Na1 O1 Zn1 6.10(6) . . . . ?
N1 Na1 O1 Zn1 136.8(2) . . . . ?
N1A Na1 O1 Zn1 142.1(2) . . . . ?
N2 Na1 O1 Zn1 -115.9(7) . . . . ?
N2A Na1 O1 Zn1 -119.2(7) . . . . ?
O1 Zn1 N3 C18 118.06(16) . . . . ?
C25 Zn1 N3 C18 -51.9(2) . . . . ?
Na1 Zn1 N3 C18 111.21(17) . . . . ?
O1 Zn1 N3 C22 -104.06(17) . . . . ?
C25 Zn1 N3 C22 86.0(2) . . . . ?
Na1 Zn1 N3 C22 -110.92(18) . . . . ?
O1 Zn1 N3 Na1 6.86(7) . . . . ?
C25 Zn1 N3 Na1 -163.07(13) . . . . ?
O1 Na1 N3 C18 -119.36(14) . . . . ?
N1 Na1 N3 C18 109.8(3) . . . . ?
N1A Na1 N3 C18 113.2(3) . . . . ?
N2 Na1 N3 C18 15.9(6) . . . . ?
N2A Na1 N3 C18 17.6(6) . . . . ?
Zn1 Na1 N3 C18 -113.39(15) . . . . ?
O1 Na1 N3 C22 110.76(14) . . . . ?
N1 Na1 N3 C22 -20.1(3) . . . . ?
N1A Na1 N3 C22 -16.7(3) . . . . ?
N2 Na1 N3 C22 -114.0(6) . . . . ?
N2A Na1 N3 C22 -112.2(6) . . . . ?
Zn1 Na1 N3 C22 116.72(15) . . . . ?
O1 Na1 N3 Zn1 -5.97(6) . . . . ?
N1 Na1 N3 Zn1 -136.8(3) . . . . ?
N1A Na1 N3 Zn1 -133.4(3) . . . . ?
N2 Na1 N3 Zn1 129.3(6) . . . . ?
N2A Na1 N3 Zn1 131.0(6) . . . . ?
Zn1 O1 N4 C13 115.36(18) . . . . ?
Na1 O1 N4 C13 -48.4(3) . . . . ?
Zn1 O1 N4 C9 -114.99(16) . . . . ?
Na1 O1 N4 C9 81.2(3) . . . . ?
O1 Na1 N1 C3 147.9(4) . . . . ?
N3 Na1 N1 C3 -103.9(5) . . . . ?
N1A Na1 N1 C3 100(4) . . . . ?
N2 Na1 N1 C3 13.0(7) . . . . ?
N2A Na1 N1 C3 13.8(7) . . . . ?
Zn1 Na1 N1 C3 -158.9(4) . . . . ?
O1 Na1 N1 C2 28.5(7) . . . . ?
N3 Na1 N1 C2 136.6(5) . . . . ?
N1A Na1 N1 C2 -19(3) . . . . ?
N2 Na1 N1 C2 -106.5(8) . . . . ?
N2A Na1 N1 C2 -105.6(8) . . . . ?
Zn1 Na1 N1 C2 81.7(7) . . . . ?
O1 Na1 N1 C1 -91.4(6) . . . . ?
N3 Na1 N1 C1 16.8(7) . . . . ?
N1A Na1 N1 C1 -139(4) . . . . ?
N2 Na1 N1 C1 133.7(8) . . . . ?
N2A Na1 N1 C1 134.5(8) . . . . ?
Zn1 Na1 N1 C1 -38.2(9) . . . . ?
O1 Na1 N2 C4 -111.4(11) . . . . ?
N3 Na1 N2 C4 143.6(9) . . . . ?
N1 Na1 N2 C4 17.8(11) . . . . ?
N1A Na1 N2 C4 11.7(10) . . . . ?
N2A Na1 N2 C4 -1(23) . . . . ?
Zn1 Na1 N2 C4 -168.7(7) . . . . ?
O1 Na1 N2 C6 4.2(17) . . . . ?
N3 Na1 N2 C6 -100.7(13) . . . . ?
N1 Na1 N2 C6 133.4(14) . . . . ?
N1A Na1 N2 C6 127.3(14) . . . . ?
N2A Na1 N2 C6 115(25) . . . . ?
Zn1 Na1 N2 C6 -53.1(17) . . . . ?
O1 Na1 N2 C5 130.7(19) . . . . ?
N3 Na1 N2 C5 26(2) . . . . ?
N1 Na1 N2 C5 -100(2) . . . . ?
N1A Na1 N2 C5 -106(2) . . . . ?
N2A Na1 N2 C5 -119(25) . . . . ?
Zn1 Na1 N2 C5 73(2) . . . . ?
C2 N1 C3 C4 74.9(15) . . . . ?
C1 N1 C3 C4 -171.6(12) . . . . ?
Na1 N1 C3 C4 -45.0(12) . . . . ?
C6 N2 C4 C3 -166.3(19) . . . . ?
C5 N2 C4 C3 77(2) . . . . ?
Na1 N2 C4 C3 -48.3(14) . . . . ?
N1 C3 C4 N2 71.1(19) . . . . ?
O1 N4 C9 C8 67.5(2) . . . . ?
C13 N4 C9 C8 -168.4(2) . . . . ?
O1 N4 C9 C7 -52.3(3) . . . . ?
C13 N4 C9 C7 71.9(3) . . . . ?
O1 N4 C9 C10 -176.59(18) . . . . ?
C13 N4 C9 C10 -52.4(3) . . . . ?
N4 C9 C10 C11 52.8(3) . . . . ?
C8 C9 C10 C11 167.4(2) . . . . ?
C7 C9 C10 C11 -74.7(3) . . . . ?
C9 C10 C11 C12 -56.3(3) . . . . ?
C10 C11 C12 C13 56.7(3) . . . . ?
O1 N4 C13 C14 -67.6(3) . . . . ?
C9 N4 C13 C14 168.2(2) . . . . ?
O1 N4 C13 C12 176.9(2) . . . . ?
C9 N4 C13 C12 52.8(3) . . . . ?
O1 N4 C13 C15 53.0(3) . . . . ?
C9 N4 C13 C15 -71.2(3) . . . . ?
C11 C12 C13 N4 -53.7(3) . . . . ?
C11 C12 C13 C14 -167.3(2) . . . . ?
C11 C12 C13 C15 73.0(3) . . . . ?
C22 N3 C18 C17 168.1(2) . . . . ?
Zn1 N3 C18 C17 -54.2(2) . . . . ?
Na1 N3 C18 C17 41.8(2) . . . . ?
C22 N3 C18 C19 50.4(3) . . . . ?
Zn1 N3 C18 C19 -171.89(17) . . . . ?
Na1 N3 C18 C19 -75.9(2) . . . . ?
C22 N3 C18 C16 -75.1(3) . . . . ?
Zn1 N3 C18 C16 62.6(2) . . . . ?
Na1 N3 C18 C16 158.61(17) . . . . ?
N3 C18 C19 C20 -50.7(3) . . . . ?
C17 C18 C19 C20 -167.2(2) . . . . ?
C16 C18 C19 C20 78.2(3) . . . . ?
C18 C19 C20 C21 54.1(3) . . . . ?
C19 C20 C21 C22 -56.0(3) . . . . ?
C18 N3 C22 C23 -170.5(2) . . . . ?
Zn1 N3 C22 C23 53.2(2) . . . . ?
Na1 N3 C22 C23 -43.8(2) . . . . ?
C18 N3 C22 C21 -52.2(3) . . . . ?
Zn1 N3 C22 C21 171.45(16) . . . . ?
Na1 N3 C22 C21 74.4(2) . . . . ?
C18 N3 C22 C24 72.2(3) . . . . ?
Zn1 N3 C22 C24 -64.1(2) . . . . ?
Na1 N3 C22 C24 -161.13(17) . . . . ?
C20 C21 C22 N3 54.2(3) . . . . ?
C20 C21 C22 C23 170.9(2) . . . . ?
C20 C21 C22 C24 -73.5(3) . . . . ?
O1 Zn1 C25 C26 144.6(2) . . . . ?
N3 Zn1 C25 C26 -47.2(3) . . . . ?
Na1 Zn1 C25 C26 -172.86(18) . . . . ?
Zn1 C25 C26 C27 -64.5(3) . . . . ?
C25 C26 C27 C28 175.6(2) . . . . ?
O1 Na1 N1A C1A -135.1(5) . . . . ?
N3 Na1 N1A C1A -25.9(7) . . . . ?
N1 Na1 N1A C1A 0(3) . . . . ?
N2 Na1 N1A C1A 91.5(8) . . . . ?
N2A Na1 N1A C1A 92.1(8) . . . . ?
Zn1 Na1 N1A C1A -88.0(6) . . . . ?
O1 Na1 N1A C3A 106.3(5) . . . . ?
N3 Na1 N1A C3A -144.6(4) . . . . ?
N1 Na1 N1A C3A -118(4) . . . . ?
N2 Na1 N1A C3A -27.2(7) . . . . ?
N2A Na1 N1A C3A -26.6(7) . . . . ?
Zn1 Na1 N1A C3A 153.3(4) . . . . ?
O1 Na1 N1A C2A -13.7(7) . . . . ?
N3 Na1 N1A C2A 95.4(6) . . . . ?
N1 Na1 N1A C2A 122(4) . . . . ?
N2 Na1 N1A C2A -147.2(9) . . . . ?
N2A Na1 N1A C2A -146.6(9) . . . . ?
Zn1 Na1 N1A C2A 33.3(8) . . . . ?
O1 Na1 N2A C4A -122.7(11) . . . . ?
N3 Na1 N2A C4A 129.1(10) . . . . ?
N1 Na1 N2A C4A 4.4(11) . . . . ?
N1A Na1 N2A C4A -1.8(11) . . . . ?
N2 Na1 N2A C4A 165(25) . . . . ?
Zn1 Na1 N2A C4A 178.3(7) . . . . ?
O1 Na1 N2A C6A -4.9(16) . . . . ?
N3 Na1 N2A C6A -113.0(11) . . . . ?
N1 Na1 N2A C6A 122.3(13) . . . . ?
N1A Na1 N2A C6A 116.1(13) . . . . ?
N2 Na1 N2A C6A -77(24) . . . . ?
Zn1 Na1 N2A C6A -63.8(15) . . . . ?
O1 Na1 N2A C5A 115.9(18) . . . . ?
N3 Na1 N2A C5A 8(2) . . . . ?
N1 Na1 N2A C5A -116.9(19) . . . . ?
N1A Na1 N2A C5A -123.1(19) . . . . ?
N2 Na1 N2A C5A 44(23) . . . . ?
Zn1 Na1 N2A C5A 57(2) . . . . ?
C1A N1A C3A C4A -59.3(14) . . . . ?
C2A N1A C3A C4A 179.8(11) . . . . ?
Na1 N1A C3A C4A 57.0(10) . . . . ?
C6A N2A C4A C3A -80(2) . . . . ?
C5A N2A C4A C3A 161.4(19) . . . . ?
Na1 N2A C4A C3A 31.0(16) . . . . ?
N1A C3A C4A N2A -64.9(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.264
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.062

#===END
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
