# 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_srdr1202
_database_code_depnum_ccdc_archive 'CCDC 1042454'
_audit_update_record             
;
2015-01-07 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H49 N4 Na Zn'
_chemical_formula_sum            'C21 H49 N4 Na Zn'
_chemical_formula_weight         446.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
N N 0.0311 0.0180 '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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P bca'

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

_cell_length_a                   15.4328(3)
_cell_length_b                   18.1148(3)
_cell_length_c                   18.7053(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5229.29(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    20845
_cell_measurement_theta_min      3.3935
_cell_measurement_theta_max      72.9374

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1952
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_T_min  0.60698
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_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            38726
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.44
_diffrn_reflns_theta_max         73.09
_reflns_number_total             5215
_reflns_number_gt                5062
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 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)+(0.0507P)²+2.3933P] 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         5215
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0959
_refine_ls_wR_factor_gt          0.0953
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_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
Na1 Na 0.25996(4) -0.09666(3) 0.56551(3) 0.02602(14) Uani 1 1 d . . .
N1 N 0.27209(9) -0.16156(8) 0.44798(7) 0.0345(3) Uani 1 1 d . . .
N2 N 0.41877(8) -0.12709(7) 0.54879(7) 0.0290(3) Uani 1 1 d . . .
C1 C 0.25062(13) -0.09909(13) 0.40174(10) 0.0499(5) Uani 1 1 d . . .
H1A H 0.2887 -0.0574 0.4130 0.075 Uiso 1 1 calc R . .
H1B H 0.1902 -0.0847 0.4096 0.075 Uiso 1 1 calc R . .
H1C H 0.2586 -0.1133 0.3516 0.075 Uiso 1 1 calc R . .
C2 C 0.21389(14) -0.22367(13) 0.43227(11) 0.0533(5) Uani 1 1 d . . .
H2A H 0.1536 -0.2080 0.4388 0.080 Uiso 1 1 calc R . .
H2B H 0.2266 -0.2647 0.4648 0.080 Uiso 1 1 calc R . .
H2C H 0.2226 -0.2398 0.3828 0.080 Uiso 1 1 calc R . .
C3 C 0.36267(11) -0.18434(10) 0.43670(9) 0.0372(4) Uani 1 1 d . . .
H3A H 0.3742 -0.1870 0.3847 0.045 Uiso 1 1 calc R . .
H3B H 0.3709 -0.2344 0.4567 0.045 Uiso 1 1 calc R . .
C4 C 0.42755(10) -0.13264(10) 0.47067(9) 0.0344(3) Uani 1 1 d . . .
H4A H 0.4868 -0.1500 0.4591 0.041 Uiso 1 1 calc R . .
H4B H 0.4204 -0.0829 0.4496 0.041 Uiso 1 1 calc R . .
C5 C 0.44536(13) -0.19581(11) 0.58324(10) 0.0459(4) Uani 1 1 d . . .
H5A H 0.4069 -0.2359 0.5681 0.069 Uiso 1 1 calc R . .
H5B H 0.4420 -0.1901 0.6353 0.069 Uiso 1 1 calc R . .
H5C H 0.5051 -0.2075 0.5695 0.069 Uiso 1 1 calc R . .
C6 C 0.47342(11) -0.06722(11) 0.57534(10) 0.0403(4) Uani 1 1 d . . .
H6A H 0.4535 -0.0202 0.5552 0.060 Uiso 1 1 calc R . .
H6B H 0.5336 -0.0760 0.5610 0.060 Uiso 1 1 calc R . .
H6C H 0.4698 -0.0652 0.6276 0.060 Uiso 1 1 calc R . .
N3 N 0.16025(8) -0.10429(6) 0.66702(6) 0.0226(2) Uani 1 1 d . . .
C11 C 0.21067(9) -0.12165(8) 0.73183(8) 0.0258(3) Uani 1 1 d . . .
C12 C 0.24290(10) -0.20198(8) 0.72863(8) 0.0313(3) Uani 1 1 d . . .
H12A H 0.2861 -0.2068 0.6898 0.038 Uiso 1 1 calc R . .
H12B H 0.2720 -0.2145 0.7742 0.038 Uiso 1 1 calc R . .
C13 C 0.16927(11) -0.25618(9) 0.71560(9) 0.0361(4) Uani 1 1 d . . .
H13A H 0.1290 -0.2555 0.7568 0.043 Uiso 1 1 calc R . .
H13B H 0.1929 -0.3068 0.7109 0.043 Uiso 1 1 calc R . .
C14 C 0.12068(11) -0.23538(9) 0.64770(9) 0.0328(3) Uani 1 1 d . . .
H14A H 0.0705 -0.2688 0.6417 0.039 Uiso 1 1 calc R . .
H14B H 0.1594 -0.2423 0.6060 0.039 Uiso 1 1 calc R . .
C15 C 0.08842(10) -0.15486(8) 0.64909(8) 0.0267(3) Uani 1 1 d . . .
C16 C 0.28921(10) -0.07008(9) 0.73227(9) 0.0338(3) Uani 1 1 d . . .
H16A H 0.3235 -0.0780 0.6888 0.051 Uiso 1 1 calc R . .
H16B H 0.3250 -0.0805 0.7743 0.051 Uiso 1 1 calc R . .
H16C H 0.2694 -0.0187 0.7339 0.051 Uiso 1 1 calc R . .
C17 C 0.16396(11) -0.10826(9) 0.80397(9) 0.0347(3) Uani 1 1 d . . .
H17A H 0.1374 -0.0591 0.8038 0.052 Uiso 1 1 calc R . .
H17B H 0.2060 -0.1115 0.8431 0.052 Uiso 1 1 calc R . .
H17C H 0.1189 -0.1457 0.8107 0.052 Uiso 1 1 calc R . .
C18 C 0.05754(11) -0.13381(9) 0.57398(9) 0.0352(3) Uani 1 1 d . . .
H18A H 0.1060 -0.1379 0.5403 0.053 Uiso 1 1 calc R . .
H18B H 0.0360 -0.0829 0.5743 0.053 Uiso 1 1 calc R . .
H18C H 0.0109 -0.1672 0.5592 0.053 Uiso 1 1 calc R . .
C19 C 0.00755(10) -0.14947(9) 0.69771(10) 0.0371(4) Uani 1 1 d . . .
H19A H -0.0090 -0.0976 0.7033 0.056 Uiso 1 1 calc R . .
H19B H 0.0209 -0.1705 0.7447 0.056 Uiso 1 1 calc R . .
H19C H -0.0404 -0.1769 0.6760 0.056 Uiso 1 1 calc R . .
N4 N 0.21101(9) 0.02888(7) 0.56513(7) 0.0316(3) Uani 1 1 d . . .
C20 C 0.16068(14) 0.05839(11) 0.50633(10) 0.0454(4) Uani 1 1 d . . .
H20A H 0.1973 0.0620 0.4637 0.068 Uiso 1 1 calc R . .
H20B H 0.1390 0.1075 0.5191 0.068 Uiso 1 1 calc R . .
H20C H 0.1116 0.0256 0.4965 0.068 Uiso 1 1 calc R . .
C21 C 0.28181(13) 0.07902(11) 0.57885(11) 0.0449(4) Uani 1 1 d . . .
H21A H 0.3191 0.0818 0.5365 0.067 Uiso 1 1 calc R . .
H21B H 0.3156 0.0611 0.6196 0.067 Uiso 1 1 calc R . .
H21C H 0.2587 0.1282 0.5897 0.067 Uiso 1 1 calc R . .
Zn1 Zn 0.136518(13) 0.002344(9) 0.650956(10) 0.02368(9) Uani 1 1 d . . .
C7 C 0.05679(10) 0.07865(8) 0.69525(9) 0.0293(3) Uani 1 1 d . . .
C8 C -0.01823(14) 0.09155(14) 0.64454(12) 0.0569(6) Uani 1 1 d . . .
H8A H -0.0566 0.1294 0.6644 0.085 Uiso 1 1 calc R . .
H8B H -0.0506 0.0455 0.6383 0.085 Uiso 1 1 calc R . .
H8C H 0.0040 0.1081 0.5982 0.085 Uiso 1 1 calc R . .
C9 C 0.01899(13) 0.06002(10) 0.76883(10) 0.0430(4) Uani 1 1 d . . .
H9A H -0.0177 0.1008 0.7851 0.064 Uiso 1 1 calc R . .
H9B H 0.0663 0.0524 0.8030 0.064 Uiso 1 1 calc R . .
H9C H -0.0158 0.0149 0.7654 0.064 Uiso 1 1 calc R . .
C10 C 0.10708(13) 0.15082(9) 0.70407(11) 0.0432(4) Uani 1 1 d . . .
H10A H 0.0681 0.1893 0.7219 0.065 Uiso 1 1 calc R . .
H10B H 0.1309 0.1659 0.6577 0.065 Uiso 1 1 calc R . .
H10C H 0.1545 0.1435 0.7382 0.065 Uiso 1 1 calc R . .


_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
Na1 N4 2.3964(14) . ?
Na1 N3 2.4480(13) . ?
Na1 N1 2.5000(14) . ?
Na1 N2 2.5314(14) . ?
Na1 Zn1 3.0661(6) . ?
N1 C1 1.462(3) . ?
N1 C2 1.469(2) . ?
N1 C3 1.473(2) . ?
N2 C5 1.461(2) . ?
N2 C6 1.461(2) . ?
N2 C4 1.471(2) . ?
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 1.511(2) . ?
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 . ?
N3 C11 1.4744(18) . ?
N3 C15 1.4765(18) . ?
N3 Zn1 1.9889(11) . ?
C11 C16 1.530(2) . ?
C11 C12 1.539(2) . ?
C11 C17 1.549(2) . ?
C12 C13 1.522(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.522(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.542(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C18 1.532(2) . ?
C15 C19 1.547(2) . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
N4 C21 1.444(2) . ?
N4 C20 1.449(2) . ?
N4 Zn1 2.0322(13) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
Zn1 C7 2.0276(15) . ?
C7 C8 1.515(2) . ?
C7 C10 1.529(2) . ?
C7 C9 1.533(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 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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
N4 Na1 N3 81.82(4) . . ?
N4 Na1 N1 117.86(5) . . ?
N3 Na1 N1 134.64(5) . . ?
N4 Na1 N2 120.76(5) . . ?
N3 Na1 N2 133.80(5) . . ?
N1 Na1 N2 73.53(5) . . ?
N4 Na1 Zn1 41.45(3) . . ?
N3 Na1 Zn1 40.37(3) . . ?
N1 Na1 Zn1 141.26(4) . . ?
N2 Na1 Zn1 142.50(4) . . ?
C1 N1 C2 109.62(16) . . ?
C1 N1 C3 110.31(14) . . ?
C2 N1 C3 109.70(15) . . ?
C1 N1 Na1 98.00(11) . . ?
C2 N1 Na1 119.35(11) . . ?
C3 N1 Na1 109.20(10) . . ?
C5 N2 C6 108.70(14) . . ?
C5 N2 C4 110.74(14) . . ?
C6 N2 C4 109.59(13) . . ?
C5 N2 Na1 113.77(11) . . ?
C6 N2 Na1 110.81(10) . . ?
C4 N2 Na1 103.11(9) . . ?
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 . . ?
N1 C3 C4 113.27(14) . . ?
N1 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
N1 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
N2 C4 C3 113.53(14) . . ?
N2 C4 H4A 108.9 . . ?
C3 C4 H4A 108.9 . . ?
N2 C4 H4B 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
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 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C11 N3 C15 116.79(11) . . ?
C11 N3 Zn1 115.37(9) . . ?
C15 N3 Zn1 115.46(9) . . ?
C11 N3 Na1 108.54(8) . . ?
C15 N3 Na1 109.31(9) . . ?
Zn1 N3 Na1 86.77(4) . . ?
N3 C11 C16 106.99(12) . . ?
N3 C11 C12 109.90(12) . . ?
C16 C11 C12 108.74(12) . . ?
N3 C11 C17 115.93(12) . . ?
C16 C11 C17 105.56(13) . . ?
C12 C11 C17 109.41(12) . . ?
C13 C12 C11 112.02(13) . . ?
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 C14 109.99(13) . . ?
C12 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C13 C14 C15 112.29(13) . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
N3 C15 C18 106.71(12) . . ?
N3 C15 C14 110.39(12) . . ?
C18 C15 C14 108.69(13) . . ?
N3 C15 C19 115.65(12) . . ?
C18 C15 C19 105.81(13) . . ?
C14 C15 C19 109.27(13) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C11 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 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 N4 C20 107.97(14) . . ?
C21 N4 Zn1 115.88(11) . . ?
C20 N4 Zn1 112.56(11) . . ?
C21 N4 Na1 110.97(11) . . ?
C20 N4 Na1 121.43(11) . . ?
Zn1 N4 Na1 87.22(5) . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 Zn1 C7 135.41(6) . . ?
N3 Zn1 N4 104.18(5) . . ?
C7 Zn1 N4 120.32(6) . . ?
N3 Zn1 Na1 52.86(4) . . ?
C7 Zn1 Na1 171.44(5) . . ?
N4 Zn1 Na1 51.32(4) . . ?
C8 C7 C10 108.88(16) . . ?
C8 C7 C9 107.78(16) . . ?
C10 C7 C9 106.53(14) . . ?
C8 C7 Zn1 108.25(11) . . ?
C10 C7 Zn1 108.60(11) . . ?
C9 C7 Zn1 116.61(11) . . ?
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 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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
N4 Na1 N1 C1 4.65(12) . . . . ?
N3 Na1 N1 C1 111.84(11) . . . . ?
N2 Na1 N1 C1 -111.91(11) . . . . ?
Zn1 Na1 N1 C1 50.55(13) . . . . ?
N4 Na1 N1 C2 -113.26(15) . . . . ?
N3 Na1 N1 C2 -6.06(17) . . . . ?
N2 Na1 N1 C2 130.19(15) . . . . ?
Zn1 Na1 N1 C2 -67.35(16) . . . . ?
N4 Na1 N1 C3 119.49(11) . . . . ?
N3 Na1 N1 C3 -133.31(11) . . . . ?
N2 Na1 N1 C3 2.94(11) . . . . ?
Zn1 Na1 N1 C3 165.40(9) . . . . ?
N4 Na1 N2 C5 151.72(11) . . . . ?
N3 Na1 N2 C5 41.77(14) . . . . ?
N1 Na1 N2 C5 -95.26(12) . . . . ?
Zn1 Na1 N2 C5 102.79(12) . . . . ?
N4 Na1 N2 C6 28.89(12) . . . . ?
N3 Na1 N2 C6 -81.07(12) . . . . ?
N1 Na1 N2 C6 141.91(11) . . . . ?
Zn1 Na1 N2 C6 -20.04(13) . . . . ?
N4 Na1 N2 C4 -88.29(11) . . . . ?
N3 Na1 N2 C4 161.76(9) . . . . ?
N1 Na1 N2 C4 24.73(10) . . . . ?
Zn1 Na1 N2 C4 -137.22(9) . . . . ?
C1 N1 C3 C4 75.36(19) . . . . ?
C2 N1 C3 C4 -163.79(16) . . . . ?
Na1 N1 C3 C4 -31.27(17) . . . . ?
C5 N2 C4 C3 69.68(18) . . . . ?
C6 N2 C4 C3 -170.42(14) . . . . ?
Na1 N2 C4 C3 -52.38(15) . . . . ?
N1 C3 C4 N2 61.1(2) . . . . ?
N4 Na1 N3 C11 -116.34(9) . . . . ?
N1 Na1 N3 C11 122.23(9) . . . . ?
N2 Na1 N3 C11 8.97(11) . . . . ?
Zn1 Na1 N3 C11 -115.71(10) . . . . ?
N4 Na1 N3 C15 115.25(9) . . . . ?
N1 Na1 N3 C15 -6.18(12) . . . . ?
N2 Na1 N3 C15 -119.44(9) . . . . ?
Zn1 Na1 N3 C15 115.88(10) . . . . ?
N4 Na1 N3 Zn1 -0.64(5) . . . . ?
N1 Na1 N3 Zn1 -122.07(6) . . . . ?
N2 Na1 N3 Zn1 124.68(6) . . . . ?
C15 N3 C11 C16 170.82(12) . . . . ?
Zn1 N3 C11 C16 -48.60(13) . . . . ?
Na1 N3 C11 C16 46.76(12) . . . . ?
C15 N3 C11 C12 52.92(16) . . . . ?
Zn1 N3 C11 C12 -166.50(9) . . . . ?
Na1 N3 C11 C12 -71.14(12) . . . . ?
C15 N3 C11 C17 -71.76(16) . . . . ?
Zn1 N3 C11 C17 68.82(14) . . . . ?
Na1 N3 C11 C17 164.18(10) . . . . ?
N3 C11 C12 C13 -53.71(16) . . . . ?
C16 C11 C12 C13 -170.52(13) . . . . ?
C17 C11 C12 C13 74.65(16) . . . . ?
C11 C12 C13 C14 55.85(17) . . . . ?
C12 C13 C14 C15 -54.76(18) . . . . ?
C11 N3 C15 C18 -169.93(12) . . . . ?
Zn1 N3 C15 C18 49.53(14) . . . . ?
Na1 N3 C15 C18 -46.26(13) . . . . ?
C11 N3 C15 C14 -51.98(16) . . . . ?
Zn1 N3 C15 C14 167.48(10) . . . . ?
Na1 N3 C15 C14 71.69(12) . . . . ?
C11 N3 C15 C19 72.71(17) . . . . ?
Zn1 N3 C15 C19 -67.84(15) . . . . ?
Na1 N3 C15 C19 -163.62(11) . . . . ?
C13 C14 C15 N3 51.67(17) . . . . ?
C13 C14 C15 C18 168.40(13) . . . . ?
C13 C14 C15 C19 -76.58(17) . . . . ?
N3 Na1 N4 C21 117.33(11) . . . . ?
N1 Na1 N4 C21 -106.05(11) . . . . ?
N2 Na1 N4 C21 -19.40(13) . . . . ?
Zn1 Na1 N4 C21 116.71(12) . . . . ?
N3 Na1 N4 C20 -114.25(13) . . . . ?
N1 Na1 N4 C20 22.38(15) . . . . ?
N2 Na1 N4 C20 109.02(13) . . . . ?
Zn1 Na1 N4 C20 -114.87(14) . . . . ?
N3 Na1 N4 Zn1 0.62(5) . . . . ?
N1 Na1 N4 Zn1 137.25(5) . . . . ?
N2 Na1 N4 Zn1 -136.11(5) . . . . ?
C11 N3 Zn1 C7 -73.94(12) . . . . ?
C15 N3 Zn1 C7 67.16(13) . . . . ?
Na1 N3 Zn1 C7 177.04(7) . . . . ?
C11 N3 Zn1 N4 109.78(10) . . . . ?
C15 N3 Zn1 N4 -109.11(10) . . . . ?
Na1 N3 Zn1 N4 0.77(6) . . . . ?
C11 N3 Zn1 Na1 109.01(10) . . . . ?
C15 N3 Zn1 Na1 -109.88(10) . . . . ?
C21 N4 Zn1 N3 -112.79(12) . . . . ?
C20 N4 Zn1 N3 122.25(12) . . . . ?
Na1 N4 Zn1 N3 -0.78(6) . . . . ?
C21 N4 Zn1 C7 70.24(14) . . . . ?
C20 N4 Zn1 C7 -54.72(14) . . . . ?
Na1 N4 Zn1 C7 -177.75(6) . . . . ?
C21 N4 Zn1 Na1 -112.01(13) . . . . ?
C20 N4 Zn1 Na1 123.04(13) . . . . ?
N4 Na1 Zn1 N3 179.05(7) . . . . ?
N1 Na1 Zn1 N3 105.50(8) . . . . ?
N2 Na1 Zn1 N3 -102.85(7) . . . . ?
N3 Na1 Zn1 N4 -179.05(7) . . . . ?
N1 Na1 Zn1 N4 -73.55(8) . . . . ?
N2 Na1 Zn1 N4 78.11(8) . . . . ?
N3 Zn1 C7 C8 -104.07(15) . . . . ?
N4 Zn1 C7 C8 71.74(15) . . . . ?
N3 Zn1 C7 C10 137.86(11) . . . . ?
N4 Zn1 C7 C10 -46.32(14) . . . . ?
N3 Zn1 C7 C9 17.58(17) . . . . ?
N4 Zn1 C7 C9 -166.60(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        70.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.048
_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_srdr1204
_database_code_depnum_ccdc_archive 'CCDC 1042455'
_audit_update_record             
;
2015-01-07 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H47 Li N4 Zn'
_chemical_formula_sum            'C19 H47 Li N4 Zn'
_chemical_formula_weight         403.92

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'
Li Li -0.0003 0.0001 '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'
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   'P bcn'

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

_cell_length_a                   29.1528(10)
_cell_length_b                   9.1827(3)
_cell_length_c                   18.4451(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4937.8(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5434
_cell_measurement_theta_min      3.0461
_cell_measurement_theta_max      28.7470

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1776
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_min  0.78315
_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            25888
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         28.81
_reflns_number_total             5914
_reflns_number_gt                3959
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
One butyl group was modelled as disordered over two sites. 

 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)+(0.0386P)²+1.8287P] 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         5914
_refine_ls_number_parameters     270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1026
_refine_ls_wR_factor_gt          0.0881
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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 0.130758(9) -0.88874(3) 0.421717(14) 0.02370(9) Uani 1 1 d . A .
Li1 Li 0.12307(13) -0.6631(4) 0.5654(2) 0.0247(9) Uani 1 1 d . . .
N1 N 0.06716(7) -0.6237(2) 0.64321(11) 0.0287(5) Uani 1 1 d . . .
N2 N 0.16314(7) -0.5282(2) 0.64283(11) 0.0308(5) Uani 1 1 d . . .
N3 N 0.13653(7) -0.4884(2) 0.48892(10) 0.0256(4) Uani 1 1 d . . .
C1 C 0.02033(9) -0.5912(3) 0.61908(15) 0.0393(7) Uani 1 1 d . . .
H1A H 0.0007 -0.5741 0.6614 0.059 Uiso 1 1 calc R . .
H1B H 0.0083 -0.6738 0.5913 0.059 Uiso 1 1 calc R . .
H1C H 0.0206 -0.5041 0.5884 0.059 Uiso 1 1 calc R . .
C2 C 0.06646(10) -0.7585(3) 0.68572(14) 0.0384(7) Uani 1 1 d . . .
H2A H 0.0479 -0.7440 0.7294 0.058 Uiso 1 1 calc R . .
H2B H 0.0978 -0.7846 0.6996 0.058 Uiso 1 1 calc R . .
H2C H 0.0532 -0.8370 0.6565 0.058 Uiso 1 1 calc R . .
C3 C 0.08342(10) -0.5024(3) 0.68823(14) 0.0409(7) Uani 1 1 d . . .
H3A H 0.0652 -0.4993 0.7335 0.049 Uiso 1 1 calc R . .
H3B H 0.0782 -0.4098 0.6620 0.049 Uiso 1 1 calc R . .
C4 C 0.13340(10) -0.5144(3) 0.70730(14) 0.0404(7) Uani 1 1 d . . .
H4A H 0.1427 -0.4270 0.7351 0.049 Uiso 1 1 calc R . .
H4B H 0.1380 -0.6004 0.7389 0.049 Uiso 1 1 calc R . .
C5 C 0.20891(10) -0.5750(3) 0.66558(16) 0.0461(8) Uani 1 1 d . . .
H5A H 0.2223 -0.5015 0.6978 0.069 Uiso 1 1 calc R . .
H5B H 0.2285 -0.5870 0.6228 0.069 Uiso 1 1 calc R . .
H5C H 0.2066 -0.6681 0.6914 0.069 Uiso 1 1 calc R . .
C6 C 0.16679(9) -0.3885(3) 0.60343(14) 0.0343(6) Uani 1 1 d . . .
H6A H 0.1923 -0.3304 0.6241 0.041 Uiso 1 1 calc R . .
H6B H 0.1381 -0.3325 0.6097 0.041 Uiso 1 1 calc R . .
C7 C 0.17534(9) -0.4135(3) 0.52371(13) 0.0319(6) Uani 1 1 d . . .
H7A H 0.1805 -0.3186 0.4995 0.038 Uiso 1 1 calc R . .
H7B H 0.2034 -0.4728 0.5177 0.038 Uiso 1 1 calc R . .
C8 C 0.09823(9) -0.3874(3) 0.47714(15) 0.0373(6) Uani 1 1 d . . .
H8A H 0.1081 -0.3084 0.4450 0.056 Uiso 1 1 calc R . .
H8B H 0.0884 -0.3466 0.5237 0.056 Uiso 1 1 calc R . .
H8C H 0.0726 -0.4397 0.4548 0.056 Uiso 1 1 calc R . .
C9 C 0.15142(9) -0.5455(3) 0.41800(13) 0.0350(6) Uani 1 1 d . . .
H9A H 0.1620 -0.4648 0.3875 0.052 Uiso 1 1 calc R . .
H9B H 0.1256 -0.5945 0.3943 0.052 Uiso 1 1 calc R . .
H9C H 0.1765 -0.6151 0.4251 0.052 Uiso 1 1 calc R . .
N4 N 0.14451(7) -0.8635(2) 0.52996(10) 0.0269(5) Uani 1 1 d . . .
C10 C 0.19332(10) -0.8689(3) 0.54668(16) 0.0444(7) Uani 1 1 d . . .
H10A H 0.2063 -0.9604 0.5286 0.067 Uiso 1 1 calc R . .
H10B H 0.1976 -0.8632 0.5993 0.067 Uiso 1 1 calc R . .
H10C H 0.2089 -0.7867 0.5234 0.067 Uiso 1 1 calc R . .
C11 C 0.12323(10) -0.9897(3) 0.56494(14) 0.0406(7) Uani 1 1 d . . .
H11A H 0.1362 -1.0793 0.5446 0.061 Uiso 1 1 calc R . .
H11B H 0.0901 -0.9877 0.5564 0.061 Uiso 1 1 calc R . .
H11C H 0.1292 -0.9864 0.6172 0.061 Uiso 1 1 calc R . .
C12 C 0.18059(9) -0.9503(3) 0.34994(13) 0.0297(6) Uani 1 1 d . . .
C13 C 0.22979(14) -0.9633(6) 0.3771(2) 0.0484(14) Uani 0.683(6) 1 d P A 3
H13A H 0.2499 -0.9902 0.3367 0.073 Uiso 0.683(6) 1 calc PR A 3
H13B H 0.2314 -1.0384 0.4147 0.073 Uiso 0.683(6) 1 calc PR A 3
H13C H 0.2397 -0.8698 0.3973 0.073 Uiso 0.683(6) 1 calc PR A 3
C14 C 0.16732(19) -1.0989(5) 0.3195(3) 0.0570(16) Uani 0.683(6) 1 d P A 3
H14A H 0.1888 -1.1262 0.2810 0.086 Uiso 0.683(6) 1 calc PR A 3
H14B H 0.1362 -1.0942 0.2997 0.086 Uiso 0.683(6) 1 calc PR A 3
H14C H 0.1684 -1.1717 0.3583 0.086 Uiso 0.683(6) 1 calc PR A 3
C15 C 0.18170(16) -0.8417(5) 0.2870(2) 0.0471(14) Uani 0.683(6) 1 d P A 3
H15A H 0.2031 -0.8762 0.2498 0.071 Uiso 0.683(6) 1 calc PR A 3
H15B H 0.1918 -0.7464 0.3048 0.071 Uiso 0.683(6) 1 calc PR A 3
H15C H 0.1509 -0.8328 0.2660 0.071 Uiso 0.683(6) 1 calc PR A 3
C13A C 0.1950(5) -1.1019(11) 0.3704(7) 0.071(4) Uani 0.317(6) 1 d P A 4
H13D H 0.2175 -1.1379 0.3352 0.106 Uiso 0.317(6) 1 calc PR A 4
H13E H 0.1681 -1.1660 0.3705 0.106 Uiso 0.317(6) 1 calc PR A 4
H13F H 0.2088 -1.1007 0.4188 0.106 Uiso 0.317(6) 1 calc PR A 4
C14A C 0.1617(3) -0.9490(12) 0.2731(4) 0.046(3) Uani 0.317(6) 1 d P A 4
H14D H 0.1850 -0.9857 0.2396 0.069 Uiso 0.317(6) 1 calc PR A 4
H14E H 0.1533 -0.8492 0.2596 0.069 Uiso 0.317(6) 1 calc PR A 4
H14F H 0.1344 -1.0113 0.2706 0.069 Uiso 0.317(6) 1 calc PR A 4
C15A C 0.2233(3) -0.8552(12) 0.3504(6) 0.046(3) Uani 0.317(6) 1 d P A 4
H15D H 0.2459 -0.8948 0.3162 0.069 Uiso 0.317(6) 1 calc PR A 4
H15E H 0.2365 -0.8539 0.3993 0.069 Uiso 0.317(6) 1 calc PR A 4
H15F H 0.2151 -0.7559 0.3360 0.069 Uiso 0.317(6) 1 calc PR A 4
C16 C 0.06238(8) -0.8707(3) 0.39796(14) 0.0298(6) Uani 1 1 d . . .
C17 C 0.03639(9) -0.7859(3) 0.45564(15) 0.0388(7) Uani 1 1 d . A .
H17A H 0.0038 -0.7822 0.4429 0.058 Uiso 1 1 calc R . .
H17B H 0.0486 -0.6866 0.4585 0.058 Uiso 1 1 calc R . .
H17C H 0.0401 -0.8341 0.5027 0.058 Uiso 1 1 calc R . .
C18 C 0.04178(10) -1.0241(3) 0.39519(17) 0.0500(8) Uani 1 1 d . A .
H18A H 0.0091 -1.0177 0.3829 0.075 Uiso 1 1 calc R . .
H18B H 0.0453 -1.0709 0.4426 0.075 Uiso 1 1 calc R . .
H18C H 0.0578 -1.0817 0.3583 0.075 Uiso 1 1 calc R . .
C19 C 0.05364(10) -0.7972(4) 0.32517(15) 0.0560(9) Uani 1 1 d . A .
H19A H 0.0205 -0.7923 0.3162 0.084 Uiso 1 1 calc R . .
H19B H 0.0684 -0.8535 0.2865 0.084 Uiso 1 1 calc R . .
H19C H 0.0664 -0.6984 0.3260 0.084 Uiso 1 1 calc R . .


_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 C12 2.045(2) . ?
Zn1 C16 2.048(2) . ?
Zn1 N4 2.0495(19) . ?
Li1 N4 2.050(4) . ?
Li1 N3 2.172(4) . ?
Li1 N1 2.202(4) . ?
Li1 N2 2.223(4) . ?
N1 C2 1.465(3) . ?
N1 C1 1.467(3) . ?
N1 C3 1.468(3) . ?
N2 C5 1.464(3) . ?
N2 C4 1.477(3) . ?
N2 C6 1.478(3) . ?
N3 C8 1.468(3) . ?
N3 C7 1.471(3) . ?
N3 C9 1.475(3) . ?
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 1.503(4) . ?
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 1.509(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
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 . ?
N4 C10 1.457(3) . ?
N4 C11 1.464(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13A 1.502(11) . ?
C12 C14A 1.521(9) . ?
C12 C15A 1.521(9) . ?
C12 C13 1.524(5) . ?
C12 C14 1.525(5) . ?
C12 C15 1.531(5) . ?
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 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16 C17 1.521(4) . ?
C16 C19 1.524(4) . ?
C16 C18 1.532(3) . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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
C12 Zn1 C16 125.12(10) . . ?
C12 Zn1 N4 121.53(9) . . ?
C16 Zn1 N4 112.94(9) . . ?
N4 Li1 N3 113.64(19) . . ?
N4 Li1 N1 125.5(2) . . ?
N3 Li1 N1 115.85(19) . . ?
N4 Li1 N2 123.01(19) . . ?
N3 Li1 N2 84.88(16) . . ?
N1 Li1 N2 83.02(15) . . ?
C2 N1 C1 108.7(2) . . ?
C2 N1 C3 110.0(2) . . ?
C1 N1 C3 108.5(2) . . ?
C2 N1 Li1 102.75(18) . . ?
C1 N1 Li1 121.64(18) . . ?
C3 N1 Li1 104.73(18) . . ?
C5 N2 C4 109.2(2) . . ?
C5 N2 C6 109.3(2) . . ?
C4 N2 C6 111.3(2) . . ?
C5 N2 Li1 119.97(19) . . ?
C4 N2 Li1 104.88(18) . . ?
C6 N2 Li1 101.86(17) . . ?
C8 N3 C7 110.77(19) . . ?
C8 N3 C9 108.5(2) . . ?
C7 N3 C9 109.08(19) . . ?
C8 N3 Li1 115.17(18) . . ?
C7 N3 Li1 101.59(17) . . ?
C9 N3 Li1 111.50(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 . . ?
N1 C3 C4 113.0(2) . . ?
N1 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N1 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N2 C4 C3 112.8(2) . . ?
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 . . ?
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 111.0(2) . . ?
N2 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N3 C7 C6 111.7(2) . . ?
N3 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
N3 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
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 . . ?
C10 N4 C11 107.1(2) . . ?
C10 N4 Zn1 113.17(16) . . ?
C11 N4 Zn1 104.89(15) . . ?
C10 N4 Li1 105.11(19) . . ?
C11 N4 Li1 116.15(18) . . ?
Zn1 N4 Li1 110.63(13) . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13A C12 C14A 110.0(7) . . ?
C13A C12 C15A 107.5(7) . . ?
C14A C12 C15A 107.3(6) . . ?
C13A C12 C13 65.3(6) . . ?
C14A C12 C13 130.4(4) . . ?
C13A C12 C14 48.2(5) . . ?
C14A C12 C14 64.7(5) . . ?
C15A C12 C14 136.3(4) . . ?
C13 C12 C14 106.8(3) . . ?
C13A C12 C15 142.0(5) . . ?
C14A C12 C15 45.2(4) . . ?
C15A C12 C15 67.2(5) . . ?
C13 C12 C15 106.3(3) . . ?
C14 C12 C15 108.0(3) . . ?
C13A C12 Zn1 107.0(4) . . ?
C14A C12 Zn1 110.1(4) . . ?
C15A C12 Zn1 114.8(4) . . ?
C13 C12 Zn1 118.5(2) . . ?
C14 C12 Zn1 107.8(2) . . ?
C15 C12 Zn1 109.0(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
C12 C13A H13D 109.5 . . ?
C12 C13A H13E 109.5 . . ?
C12 C13A H13F 109.5 . . ?
C12 C14A H14D 109.5 . . ?
C12 C14A H14E 109.5 . . ?
C12 C14A H14F 109.5 . . ?
C12 C15A H15D 109.5 . . ?
C12 C15A H15E 109.5 . . ?
C12 C15A H15F 109.5 . . ?
C17 C16 C19 107.8(2) . . ?
C17 C16 C18 107.4(2) . . ?
C19 C16 C18 108.2(2) . . ?
C17 C16 Zn1 112.13(17) . . ?
C19 C16 Zn1 112.76(17) . . ?
C18 C16 Zn1 108.31(18) . . ?
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 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
N4 Li1 N1 C2 26.4(3) . . . . ?
N3 Li1 N1 C2 179.6(2) . . . . ?
N2 Li1 N1 C2 -99.57(18) . . . . ?
N4 Li1 N1 C1 -95.4(3) . . . . ?
N3 Li1 N1 C1 57.8(3) . . . . ?
N2 Li1 N1 C1 138.7(2) . . . . ?
N4 Li1 N1 C3 141.4(2) . . . . ?
N3 Li1 N1 C3 -65.4(2) . . . . ?
N2 Li1 N1 C3 15.44(19) . . . . ?
N4 Li1 N2 C5 5.8(3) . . . . ?
N3 Li1 N2 C5 -109.2(2) . . . . ?
N1 Li1 N2 C5 134.0(2) . . . . ?
N4 Li1 N2 C4 -117.4(2) . . . . ?
N3 Li1 N2 C4 127.69(18) . . . . ?
N1 Li1 N2 C4 10.8(2) . . . . ?
N4 Li1 N2 C6 126.5(2) . . . . ?
N3 Li1 N2 C6 11.56(19) . . . . ?
N1 Li1 N2 C6 -105.31(18) . . . . ?
N4 Li1 N3 C8 134.5(2) . . . . ?
N1 Li1 N3 C8 -21.9(3) . . . . ?
N2 Li1 N3 C8 -101.59(19) . . . . ?
N4 Li1 N3 C7 -105.7(2) . . . . ?
N1 Li1 N3 C7 97.9(2) . . . . ?
N2 Li1 N3 C7 18.17(18) . . . . ?
N4 Li1 N3 C9 10.3(3) . . . . ?
N1 Li1 N3 C9 -146.1(2) . . . . ?
N2 Li1 N3 C9 134.24(18) . . . . ?
C2 N1 C3 C4 69.2(3) . . . . ?
C1 N1 C3 C4 -171.9(2) . . . . ?
Li1 N1 C3 C4 -40.6(3) . . . . ?
C5 N2 C4 C3 -166.1(2) . . . . ?
C6 N2 C4 C3 73.1(3) . . . . ?
Li1 N2 C4 C3 -36.3(3) . . . . ?
N1 C3 C4 N2 55.4(3) . . . . ?
C5 N2 C6 C7 87.8(3) . . . . ?
C4 N2 C6 C7 -151.5(2) . . . . ?
Li1 N2 C6 C7 -40.2(2) . . . . ?
C8 N3 C7 C6 76.1(3) . . . . ?
C9 N3 C7 C6 -164.5(2) . . . . ?
Li1 N3 C7 C6 -46.7(2) . . . . ?
N2 C6 C7 N3 64.1(3) . . . . ?
C12 Zn1 N4 C10 9.9(2) . . . . ?
C16 Zn1 N4 C10 -177.07(17) . . . . ?
C12 Zn1 N4 C11 -106.45(17) . . . . ?
C16 Zn1 N4 C11 66.55(17) . . . . ?
C12 Zn1 N4 Li1 127.59(15) . . . . ?
C16 Zn1 N4 Li1 -59.42(17) . . . . ?
N3 Li1 N4 C10 82.3(2) . . . . ?
N1 Li1 N4 C10 -124.0(2) . . . . ?
N2 Li1 N4 C10 -17.4(3) . . . . ?
N3 Li1 N4 C11 -159.6(2) . . . . ?
N1 Li1 N4 C11 -5.8(3) . . . . ?
N2 Li1 N4 C11 100.7(3) . . . . ?
N3 Li1 N4 Zn1 -40.2(2) . . . . ?
N1 Li1 N4 Zn1 113.5(2) . . . . ?
N2 Li1 N4 Zn1 -139.87(18) . . . . ?
C16 Zn1 C12 C13A -107.3(7) . . . . ?
N4 Zn1 C12 C13A 64.8(7) . . . . ?
C16 Zn1 C12 C14A 12.2(5) . . . . ?
N4 Zn1 C12 C14A -175.7(5) . . . . ?
C16 Zn1 C12 C15A 133.5(5) . . . . ?
N4 Zn1 C12 C15A -54.4(6) . . . . ?
C16 Zn1 C12 C13 -177.9(3) . . . . ?
N4 Zn1 C12 C13 -5.8(3) . . . . ?
C16 Zn1 C12 C14 -56.6(3) . . . . ?
N4 Zn1 C12 C14 115.5(3) . . . . ?
C16 Zn1 C12 C15 60.4(3) . . . . ?
N4 Zn1 C12 C15 -127.5(3) . . . . ?
C12 Zn1 C16 C17 -164.92(16) . . . . ?
N4 Zn1 C16 C17 22.4(2) . . . . ?
C12 Zn1 C16 C19 -43.0(2) . . . . ?
N4 Zn1 C16 C19 144.32(19) . . . . ?
C12 Zn1 C16 C18 76.7(2) . . . . ?
N4 Zn1 C16 C18 -95.96(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.917
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.063
_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_srdr1203
_database_code_depnum_ccdc_archive 'CCDC 1042456'
_audit_update_record             
;
2015-01-07 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H50 Al Li N2 O'
_chemical_formula_sum            'C23 H50 Al Li N2 O'
_chemical_formula_weight         404.57

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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                   13.5126(9)
_cell_length_b                   12.4361(8)
_cell_length_c                   15.2536(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.834(6)
_cell_angle_gamma                90.00
_cell_volume                     2562.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    10705
_cell_measurement_theta_min      3.0201
_cell_measurement_theta_max      29.4143

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_min  0.90301
_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            25346
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         29.48
_reflns_number_total             6517
_reflns_number_gt                5238
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 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)+(0.0511P)²+0.7828P] 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         6517
_refine_ls_number_parameters     279
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1132
_refine_ls_wR_factor_gt          0.1037
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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
Al1 Al 0.26706(2) 0.72869(3) 0.04219(2) 0.01570(9) Uani 1 1 d . . .
Li1 Li 0.45374(16) 0.74011(19) -0.01627(15) 0.0245(4) Uani 1 1 d . . .
C1 C 0.18658(10) 0.59111(11) 0.04891(8) 0.0237(3) Uani 1 1 d . . .
C2 C 0.12485(9) 0.57437(11) 0.13151(9) 0.0257(3) Uani 1 1 d . . .
H2A H 0.0831 0.6399 0.1391 0.031 Uiso 1 1 calc R . .
C3 C 0.05529(12) 0.47704(14) 0.12344(11) 0.0421(4) Uani 1 1 d . . .
H3A H 0.0194 0.4688 0.1779 0.063 Uiso 1 1 calc R . .
H3B H 0.0942 0.4120 0.1130 0.063 Uiso 1 1 calc R . .
H3C H 0.0079 0.4882 0.0743 0.063 Uiso 1 1 calc R . .
C4 C 0.18989(10) 0.56134(12) 0.21346(9) 0.0288(3) Uani 1 1 d . . .
H4A H 0.1482 0.5546 0.2646 0.043 Uiso 1 1 calc R . .
H4B H 0.2329 0.6244 0.2206 0.043 Uiso 1 1 calc R . .
H4C H 0.2306 0.4966 0.2082 0.043 Uiso 1 1 calc R . .
C5 C 0.19634(9) 0.84074(10) 0.11338(8) 0.0214(2) Uani 1 1 d . . .
C6 C 0.10558(9) 0.90695(10) 0.08224(8) 0.0230(3) Uani 1 1 d . . .
H6A H 0.1281 0.9585 0.0367 0.028 Uiso 1 1 calc R . .
C7 C 0.06283(10) 0.97327(12) 0.15646(9) 0.0312(3) Uani 1 1 d . . .
H7A H 0.1136 1.0226 0.1801 0.047 Uiso 1 1 calc R . .
H7B H 0.0416 0.9251 0.2031 0.047 Uiso 1 1 calc R . .
H7C H 0.0059 1.0147 0.1338 0.047 Uiso 1 1 calc R . .
C8 C 0.02442(10) 0.83674(12) 0.03957(10) 0.0303(3) Uani 1 1 d . . .
H8A H 0.0522 0.7947 -0.0081 0.045 Uiso 1 1 calc R . .
H8B H -0.0290 0.8826 0.0160 0.045 Uiso 1 1 calc R . .
H8C H -0.0019 0.7879 0.0835 0.045 Uiso 1 1 calc R . .
N2 N 0.39494(7) 0.70597(8) 0.09901(7) 0.0197(2) Uani 1 1 d . . .
C9 C 0.42244(10) 0.76874(12) 0.17725(9) 0.0295(3) Uani 1 1 d . . .
H9A H 0.4933 0.7598 0.1909 0.044 Uiso 1 1 calc R . .
H9B H 0.3844 0.7435 0.2269 0.044 Uiso 1 1 calc R . .
H9C H 0.4080 0.8449 0.1664 0.044 Uiso 1 1 calc R . .
C10 C 0.42786(10) 0.59445(11) 0.11276(9) 0.0273(3) Uani 1 1 d . . .
H10A H 0.4988 0.5936 0.1282 0.041 Uiso 1 1 calc R . .
H10B H 0.4157 0.5531 0.0588 0.041 Uiso 1 1 calc R . .
H10C H 0.3910 0.5622 0.1604 0.041 Uiso 1 1 calc R . .
N1 N 0.31767(7) 0.76703(8) -0.07506(6) 0.0163(2) Uani 1 1 d . . .
C11 C 0.30027(9) 0.69303(10) -0.15182(8) 0.0211(2) Uani 1 1 d . . .
C12 C 0.36854(10) 0.72003(11) -0.22827(8) 0.0263(3) Uani 1 1 d . . .
H12A H 0.4373 0.6997 -0.2109 0.032 Uiso 1 1 calc R . .
H12B H 0.3483 0.6757 -0.2797 0.032 Uiso 1 1 calc R . .
C13 C 0.36731(11) 0.83730(12) -0.25531(9) 0.0310(3) Uani 1 1 d . . .
H13A H 0.4161 0.8500 -0.3012 0.037 Uiso 1 1 calc R . .
H13B H 0.3009 0.8573 -0.2792 0.037 Uiso 1 1 calc R . .
C14 C 0.39325(10) 0.90432(11) -0.17488(9) 0.0282(3) Uani 1 1 d . . .
H14A H 0.3906 0.9814 -0.1910 0.034 Uiso 1 1 calc R . .
H14B H 0.4619 0.8876 -0.1548 0.034 Uiso 1 1 calc R . .
C15 C 0.32314(9) 0.88439(10) -0.09862(8) 0.0214(2) Uani 1 1 d . . .
C16 C 0.19187(10) 0.69018(13) -0.18643(9) 0.0315(3) Uani 1 1 d . . .
H16A H 0.1480 0.6793 -0.1373 0.047 Uiso 1 1 calc R . .
H16B H 0.1832 0.6310 -0.2284 0.047 Uiso 1 1 calc R . .
H16C H 0.1755 0.7584 -0.2156 0.047 Uiso 1 1 calc R . .
C17 C 0.32913(12) 0.57824(11) -0.12410(9) 0.0309(3) Uani 1 1 d . . .
H17A H 0.3968 0.5782 -0.0990 0.046 Uiso 1 1 calc R . .
H17B H 0.3256 0.5309 -0.1754 0.046 Uiso 1 1 calc R . .
H17C H 0.2834 0.5524 -0.0802 0.046 Uiso 1 1 calc R . .
C18 C 0.22233(10) 0.93620(12) -0.12279(9) 0.0307(3) Uani 1 1 d . . .
H18A H 0.1722 0.9093 -0.0832 0.046 Uiso 1 1 calc R . .
H18B H 0.2031 0.9177 -0.1834 0.046 Uiso 1 1 calc R . .
H18C H 0.2276 1.0145 -0.1171 0.046 Uiso 1 1 calc R . .
C19 C 0.36761(11) 0.94605(11) -0.01940(10) 0.0320(3) Uani 1 1 d . . .
H19A H 0.3222 0.9421 0.0293 0.048 Uiso 1 1 calc R . .
H19B H 0.3776 1.0214 -0.0356 0.048 Uiso 1 1 calc R . .
H19C H 0.4313 0.9139 -0.0015 0.048 Uiso 1 1 calc R . .
O1 O 0.59269(6) 0.73146(8) -0.03107(6) 0.0282(2) Uani 1 1 d . . .
C20 C 0.65201(10) 0.72792(12) -0.10818(9) 0.0309(3) Uani 1 1 d . . .
H20A H 0.6194 0.7677 -0.1573 0.037 Uiso 1 1 calc R . .
H20B H 0.6632 0.6527 -0.1268 0.037 Uiso 1 1 calc R . .
C21 C 0.74801(10) 0.78067(13) -0.08033(10) 0.0340(3) Uani 1 1 d . . .
H21A H 0.7427 0.8600 -0.0829 0.041 Uiso 1 1 calc R . .
H21B H 0.8028 0.7569 -0.1173 0.041 Uiso 1 1 calc R . .
C22 C 0.76288(10) 0.74155(13) 0.01384(10) 0.0337(3) Uani 1 1 d . . .
H22A H 0.8004 0.6732 0.0160 0.040 Uiso 1 1 calc R . .
H22B H 0.7989 0.7958 0.0501 0.040 Uiso 1 1 calc R . .
C23 C 0.65874(10) 0.72550(12) 0.04544(10) 0.0310(3) Uani 1 1 d . . .
H23A H 0.6529 0.6546 0.0743 0.037 Uiso 1 1 calc R . .
H23B H 0.6422 0.7821 0.0882 0.037 Uiso 1 1 calc R . .
H1A H 0.1407(12) 0.5887(13) -0.0027(11) 0.037(4) Uiso 1 1 d . . .
H5A H 0.1767(12) 0.7986(13) 0.1669(11) 0.032(4) Uiso 1 1 d . . .
H5B H 0.2431(12) 0.8923(13) 0.1403(10) 0.030(4) Uiso 1 1 d . . .
H1B H 0.2295(11) 0.5252(13) 0.0431(10) 0.029(4) 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
Al1 N2 1.9291(11) . ?
Al1 N1 1.9930(10) . ?
Al1 C5 2.0249(13) . ?
Al1 C1 2.0316(13) . ?
Al1 Li1 2.706(2) . ?
Li1 O1 1.901(2) . ?
Li1 N2 1.998(2) . ?
Li1 N1 2.047(2) . ?
Li1 C15 2.787(2) . ?
C1 C2 1.5472(17) . ?
C1 H1A 0.986(17) . ?
C1 H1B 1.010(16) . ?
C2 C4 1.5136(19) . ?
C2 C3 1.5350(19) . ?
C2 H2A 1.0000 . ?
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 1.5396(17) . ?
C5 H5A 1.013(16) . ?
C5 H5B 0.981(16) . ?
C6 C7 1.5289(17) . ?
C6 C8 1.5307(19) . ?
C6 H6A 1.0000 . ?
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 C9 1.4639(16) . ?
N2 C10 1.4695(16) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N1 C11 1.5019(15) . ?
N1 C15 1.5055(15) . ?
C11 C17 1.5356(18) . ?
C11 C16 1.5414(18) . ?
C11 C12 1.5467(17) . ?
C12 C13 1.516(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.515(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.5435(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C19 1.5372(18) . ?
C15 C18 1.5409(18) . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O1 C20 1.4452(15) . ?
O1 C23 1.4483(17) . ?
C20 C21 1.503(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.524(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.5152(19) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 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
N2 Al1 N1 96.32(4) . . ?
N2 Al1 C5 106.93(5) . . ?
N1 Al1 C5 119.87(5) . . ?
N2 Al1 C1 109.10(5) . . ?
N1 Al1 C1 116.51(5) . . ?
C5 Al1 C1 106.86(6) . . ?
N2 Al1 Li1 47.52(6) . . ?
N1 Al1 Li1 48.81(5) . . ?
C5 Al1 Li1 126.98(6) . . ?
C1 Al1 Li1 124.54(6) . . ?
O1 Li1 N2 120.96(12) . . ?
O1 Li1 N1 146.49(13) . . ?
N2 Li1 N1 92.48(9) . . ?
O1 Li1 Al1 166.09(12) . . ?
N2 Li1 Al1 45.39(5) . . ?
N1 Li1 Al1 47.10(5) . . ?
O1 Li1 C15 126.61(11) . . ?
N2 Li1 C15 105.63(9) . . ?
N1 Li1 C15 31.85(5) . . ?
Al1 Li1 C15 66.35(6) . . ?
C2 C1 Al1 117.24(9) . . ?
C2 C1 H1A 107.7(9) . . ?
Al1 C1 H1A 108.0(10) . . ?
C2 C1 H1B 106.8(9) . . ?
Al1 C1 H1B 111.7(9) . . ?
H1A C1 H1B 104.7(13) . . ?
C4 C2 C3 108.64(11) . . ?
C4 C2 C1 111.90(11) . . ?
C3 C2 C1 112.67(12) . . ?
C4 C2 H2A 107.8 . . ?
C3 C2 H2A 107.8 . . ?
C1 C2 H2A 107.8 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Al1 125.98(9) . . ?
C6 C5 H5A 107.4(9) . . ?
Al1 C5 H5A 102.5(9) . . ?
C6 C5 H5B 106.0(9) . . ?
Al1 C5 H5B 111.4(9) . . ?
H5A C5 H5B 100.5(13) . . ?
C7 C6 C8 109.88(11) . . ?
C7 C6 C5 112.10(11) . . ?
C8 C6 C5 112.27(11) . . ?
C7 C6 H6A 107.4 . . ?
C8 C6 H6A 107.4 . . ?
C5 C6 H6A 107.4 . . ?
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 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 N2 C10 108.61(10) . . ?
C9 N2 Al1 119.24(8) . . ?
C10 N2 Al1 117.72(8) . . ?
C9 N2 Li1 120.42(11) . . ?
C10 N2 Li1 101.48(10) . . ?
Al1 N2 Li1 87.09(7) . . ?
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 . . ?
C11 N1 C15 114.55(9) . . ?
C11 N1 Al1 120.23(7) . . ?
C15 N1 Al1 117.84(7) . . ?
C11 N1 Li1 110.93(9) . . ?
C15 N1 Li1 102.29(9) . . ?
Al1 N1 Li1 84.09(7) . . ?
N1 C11 C17 108.84(10) . . ?
N1 C11 C16 113.85(10) . . ?
C17 C11 C16 107.64(11) . . ?
N1 C11 C12 111.87(10) . . ?
C17 C11 C12 104.90(10) . . ?
C16 C11 C12 109.26(10) . . ?
C13 C12 C11 114.36(11) . . ?
C13 C12 H12A 108.7 . . ?
C11 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C14 C13 C12 107.98(11) . . ?
C14 C13 H13A 110.1 . . ?
C12 C13 H13A 110.1 . . ?
C14 C13 H13B 110.1 . . ?
C12 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
C13 C14 C15 112.97(11) . . ?
C13 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N1 C15 C19 108.47(10) . . ?
N1 C15 C18 114.38(10) . . ?
C19 C15 C18 107.45(11) . . ?
N1 C15 C14 111.82(10) . . ?
C19 C15 C14 106.16(11) . . ?
C18 C15 C14 108.17(10) . . ?
N1 C15 Li1 45.86(7) . . ?
C19 C15 Li1 74.98(9) . . ?
C18 C15 Li1 156.79(10) . . ?
C14 C15 Li1 92.75(9) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C11 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 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 O1 C23 108.10(10) . . ?
C20 O1 Li1 132.37(11) . . ?
C23 O1 Li1 119.52(11) . . ?
O1 C20 C21 104.65(11) . . ?
O1 C20 H20A 110.8 . . ?
C21 C20 H20A 110.8 . . ?
O1 C20 H20B 110.8 . . ?
C21 C20 H20B 110.8 . . ?
H20A C20 H20B 108.9 . . ?
C20 C21 C22 102.34(11) . . ?
C20 C21 H21A 111.3 . . ?
C22 C21 H21A 111.3 . . ?
C20 C21 H21B 111.3 . . ?
C22 C21 H21B 111.3 . . ?
H21A C21 H21B 109.2 . . ?
C23 C22 C21 104.25(11) . . ?
C23 C22 H22A 110.9 . . ?
C21 C22 H22A 110.9 . . ?
C23 C22 H22B 110.9 . . ?
C21 C22 H22B 110.9 . . ?
H22A C22 H22B 108.9 . . ?
O1 C23 C22 106.95(11) . . ?
O1 C23 H23A 110.3 . . ?
C22 C23 H23A 110.3 . . ?
O1 C23 H23B 110.3 . . ?
C22 C23 H23B 110.3 . . ?
H23A C23 H23B 108.6 . . ?

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
N2 Al1 Li1 O1 12.3(5) . . . . ?
N1 Al1 Li1 O1 -169.2(5) . . . . ?
C5 Al1 Li1 O1 91.1(5) . . . . ?
C1 Al1 Li1 O1 -72.4(5) . . . . ?
N1 Al1 Li1 N2 178.50(10) . . . . ?
C5 Al1 Li1 N2 78.74(9) . . . . ?
C1 Al1 Li1 N2 -84.75(9) . . . . ?
N2 Al1 Li1 N1 -178.50(10) . . . . ?
C5 Al1 Li1 N1 -99.76(8) . . . . ?
C1 Al1 Li1 N1 96.76(8) . . . . ?
N2 Al1 Li1 C15 -147.69(9) . . . . ?
N1 Al1 Li1 C15 30.81(5) . . . . ?
C5 Al1 Li1 C15 -68.95(8) . . . . ?
C1 Al1 Li1 C15 127.56(6) . . . . ?
N2 Al1 C1 C2 87.49(10) . . . . ?
N1 Al1 C1 C2 -164.89(9) . . . . ?
C5 Al1 C1 C2 -27.79(11) . . . . ?
Li1 Al1 C1 C2 138.49(10) . . . . ?
Al1 C1 C2 C4 -65.92(13) . . . . ?
Al1 C1 C2 C3 171.30(10) . . . . ?
N2 Al1 C5 C6 162.70(10) . . . . ?
N1 Al1 C5 C6 54.80(12) . . . . ?
C1 Al1 C5 C6 -80.58(12) . . . . ?
Li1 Al1 C5 C6 113.58(12) . . . . ?
Al1 C5 C6 C7 172.45(10) . . . . ?
Al1 C5 C6 C8 48.19(15) . . . . ?
N1 Al1 N2 C9 122.41(10) . . . . ?
C5 Al1 N2 C9 -1.47(11) . . . . ?
C1 Al1 N2 C9 -116.69(10) . . . . ?
Li1 Al1 N2 C9 123.54(13) . . . . ?
N1 Al1 N2 C10 -102.58(9) . . . . ?
C5 Al1 N2 C10 133.54(9) . . . . ?
C1 Al1 N2 C10 18.31(10) . . . . ?
Li1 Al1 N2 C10 -101.45(11) . . . . ?
N1 Al1 N2 Li1 -1.14(8) . . . . ?
C5 Al1 N2 Li1 -125.01(8) . . . . ?
C1 Al1 N2 Li1 119.76(8) . . . . ?
O1 Li1 N2 C9 60.92(18) . . . . ?
N1 Li1 N2 C9 -121.40(11) . . . . ?
Al1 Li1 N2 C9 -122.51(11) . . . . ?
C15 Li1 N2 C9 -91.95(12) . . . . ?
O1 Li1 N2 C10 -58.87(16) . . . . ?
N1 Li1 N2 C10 118.80(10) . . . . ?
Al1 Li1 N2 C10 117.70(9) . . . . ?
C15 Li1 N2 C10 148.26(9) . . . . ?
O1 Li1 N2 Al1 -176.57(13) . . . . ?
N1 Li1 N2 Al1 1.10(8) . . . . ?
C15 Li1 N2 Al1 30.56(8) . . . . ?
N2 Al1 N1 C11 111.93(9) . . . . ?
C5 Al1 N1 C11 -134.40(9) . . . . ?
C1 Al1 N1 C11 -3.10(10) . . . . ?
Li1 Al1 N1 C11 110.82(11) . . . . ?
N2 Al1 N1 C15 -99.68(8) . . . . ?
C5 Al1 N1 C15 13.99(10) . . . . ?
C1 Al1 N1 C15 145.29(8) . . . . ?
Li1 Al1 N1 C15 -100.79(11) . . . . ?
N2 Al1 N1 Li1 1.11(8) . . . . ?
C5 Al1 N1 Li1 114.78(8) . . . . ?
C1 Al1 N1 Li1 -113.92(8) . . . . ?
O1 Li1 N1 C11 55.2(3) . . . . ?
N2 Li1 N1 C11 -121.22(10) . . . . ?
Al1 Li1 N1 C11 -120.15(9) . . . . ?
C15 Li1 N1 C11 122.59(11) . . . . ?
O1 Li1 N1 C15 -67.4(2) . . . . ?
N2 Li1 N1 C15 116.19(10) . . . . ?
Al1 Li1 N1 C15 117.26(8) . . . . ?
O1 Li1 N1 Al1 175.3(2) . . . . ?
N2 Li1 N1 Al1 -1.07(7) . . . . ?
C15 Li1 N1 Al1 -117.26(8) . . . . ?
C15 N1 C11 C17 162.02(10) . . . . ?
Al1 N1 C11 C17 -48.61(12) . . . . ?
Li1 N1 C11 C17 46.86(13) . . . . ?
C15 N1 C11 C16 -77.92(13) . . . . ?
Al1 N1 C11 C16 71.45(12) . . . . ?
Li1 N1 C11 C16 166.92(11) . . . . ?
C15 N1 C11 C12 46.57(13) . . . . ?
Al1 N1 C11 C12 -164.06(8) . . . . ?
Li1 N1 C11 C12 -68.59(13) . . . . ?
N1 C11 C12 C13 -51.08(15) . . . . ?
C17 C11 C12 C13 -168.91(12) . . . . ?
C16 C11 C12 C13 75.92(14) . . . . ?
C11 C12 C13 C14 55.53(15) . . . . ?
C12 C13 C14 C15 -56.89(14) . . . . ?
C11 N1 C15 C19 -165.28(10) . . . . ?
Al1 N1 C15 C19 44.58(12) . . . . ?
Li1 N1 C15 C19 -45.19(12) . . . . ?
C11 N1 C15 C18 74.83(13) . . . . ?
Al1 N1 C15 C18 -75.32(12) . . . . ?
Li1 N1 C15 C18 -165.08(11) . . . . ?
C11 N1 C15 C14 -48.55(14) . . . . ?
Al1 N1 C15 C14 161.31(8) . . . . ?
Li1 N1 C15 C14 71.55(12) . . . . ?
C11 N1 C15 Li1 -120.10(12) . . . . ?
Al1 N1 C15 Li1 89.76(9) . . . . ?
C13 C14 C15 N1 54.46(14) . . . . ?
C13 C14 C15 C19 172.59(11) . . . . ?
C13 C14 C15 C18 -72.35(14) . . . . ?
C13 C14 C15 Li1 97.43(11) . . . . ?
O1 Li1 C15 N1 140.57(17) . . . . ?
N2 Li1 C15 N1 -68.58(10) . . . . ?
Al1 Li1 C15 N1 -45.31(7) . . . . ?
O1 Li1 C15 C19 -83.59(15) . . . . ?
N2 Li1 C15 C19 67.26(11) . . . . ?
N1 Li1 C15 C19 135.84(12) . . . . ?
Al1 Li1 C15 C19 90.53(8) . . . . ?
O1 Li1 C15 C18 177.1(2) . . . . ?
N2 Li1 C15 C18 -32.1(3) . . . . ?
N1 Li1 C15 C18 36.5(3) . . . . ?
Al1 Li1 C15 C18 -8.8(3) . . . . ?
O1 Li1 C15 C14 22.42(15) . . . . ?
N2 Li1 C15 C14 173.26(11) . . . . ?
N1 Li1 C15 C14 -118.15(11) . . . . ?
Al1 Li1 C15 C14 -163.46(9) . . . . ?
N2 Li1 O1 C20 164.20(13) . . . . ?
N1 Li1 O1 C20 -11.6(3) . . . . ?
Al1 Li1 O1 C20 154.0(4) . . . . ?
C15 Li1 O1 C20 -49.0(2) . . . . ?
N2 Li1 O1 C23 -14.85(19) . . . . ?
N1 Li1 O1 C23 169.4(2) . . . . ?
Al1 Li1 O1 C23 -25.0(6) . . . . ?
C15 Li1 O1 C23 131.98(13) . . . . ?
C23 O1 C20 C21 -31.01(15) . . . . ?
Li1 O1 C20 C21 149.85(14) . . . . ?
O1 C20 C21 C22 37.31(14) . . . . ?
C20 C21 C22 C23 -29.73(15) . . . . ?
C20 O1 C23 C22 11.64(15) . . . . ?
Li1 O1 C23 C22 -169.10(12) . . . . ?
C21 C22 C23 O1 11.95(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.913
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.042
_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_srdr1301
_database_code_depnum_ccdc_archive 'CCDC 1042457'
_audit_update_record             
;
2015-01-07 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H39 Li N2 Zn'
_chemical_formula_sum            'C21 H39 Li N2 Zn'
_chemical_formula_weight         391.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   '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                   10.3686(2)
_cell_length_b                   9.9831(2)
_cell_length_c                   21.6606(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.177(2)
_cell_angle_gamma                90.00
_cell_volume                     2206.83(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9235
_cell_measurement_theta_min      4.1306
_cell_measurement_theta_max      72.9589

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_exptl_absorpt_coefficient_mu    1.551
_exptl_absorpt_correction_T_min  0.75584
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
Raw data was processed as twinned to give a hklf 5 formatted file.

Twin matrix used was

-1 0 0 0 -1 0 0.73 0 1

Contribution of second crystal (as BASF) refined to 0.2911(8).

Using the data processed in this manner gave improvements to the
model in terms of R factors and residual Q peaks (when compared
to a refinement with hklf 4 formatted data and no twin
processing). 
;

_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            10745
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.15
_diffrn_reflns_theta_max         70.00
_reflns_number_total             10745
_reflns_number_gt                9808
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          Twin

_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)+(0.1085P)²+1.0360P] 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         10745
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1594
_refine_ls_wR_factor_gt          0.1565
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_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 -0.00469(2) 0.17018(3) -0.239611(11) 0.02204(11) Uani 1 1 d . . .
Li1 Li 0.0638(4) 0.2403(3) -0.12413(15) 0.0296(7) Uani 1 1 d . . .
N1 N 0.03314(16) 0.35504(15) -0.19902(7) 0.0183(3) Uani 1 1 d . . .
N2 N 0.11355(17) 0.24487(16) -0.02779(7) 0.0236(3) Uani 1 1 d . . .
C1 C 0.1541(2) 0.42004(19) -0.21031(9) 0.0217(4) Uani 1 1 d . . .
C2 C 0.1807(2) 0.5504(2) -0.17183(9) 0.0266(4) Uani 1 1 d . . .
H2A H 0.2059 0.5274 -0.1269 0.032 Uiso 1 1 calc R . .
H2B H 0.2554 0.5980 -0.1847 0.032 Uiso 1 1 calc R . .
C3 C 0.0624(2) 0.6433(2) -0.18031(11) 0.0310(5) Uani 1 1 d . . .
H3A H 0.0811 0.7208 -0.1516 0.037 Uiso 1 1 calc R . .
H3B H 0.0445 0.6776 -0.2239 0.037 Uiso 1 1 calc R . .
C4 C -0.0572(2) 0.5684(2) -0.16643(11) 0.0303(5) Uani 1 1 d . . .
H4A H -0.1345 0.6281 -0.1750 0.036 Uiso 1 1 calc R . .
H4B H -0.0429 0.5445 -0.1214 0.036 Uiso 1 1 calc R . .
C5 C -0.0857(2) 0.4402(2) -0.20577(9) 0.0240(4) Uani 1 1 d . . .
C6 C 0.1602(2) 0.4482(2) -0.27967(10) 0.0309(4) Uani 1 1 d . . .
H6A H 0.1291 0.3694 -0.3050 0.046 Uiso 1 1 calc R . .
H6B H 0.2508 0.4678 -0.2839 0.046 Uiso 1 1 calc R . .
H6C H 0.1045 0.5252 -0.2942 0.046 Uiso 1 1 calc R . .
C7 C 0.2667(2) 0.3228(2) -0.18665(12) 0.0322(5) Uani 1 1 d . . .
H7A H 0.2538 0.2396 -0.2109 0.048 Uiso 1 1 calc R . .
H7B H 0.2681 0.3031 -0.1422 0.048 Uiso 1 1 calc R . .
H7C H 0.3501 0.3637 -0.1917 0.048 Uiso 1 1 calc R . .
C8 C -0.1452(2) 0.4789(2) -0.27365(10) 0.0327(5) Uani 1 1 d . . .
H8A H -0.1481 0.3998 -0.3007 0.049 Uiso 1 1 calc R . .
H8B H -0.0911 0.5483 -0.2884 0.049 Uiso 1 1 calc R . .
H8C H -0.2342 0.5132 -0.2751 0.049 Uiso 1 1 calc R . .
C9 C -0.1912(2) 0.3596(2) -0.18075(11) 0.0314(5) Uani 1 1 d . . .
H9A H -0.2120 0.2787 -0.2062 0.047 Uiso 1 1 calc R . .
H9B H -0.2704 0.4144 -0.1830 0.047 Uiso 1 1 calc R . .
H9C H -0.1589 0.3342 -0.1371 0.047 Uiso 1 1 calc R . .
C10 C -0.0483(2) 0.1370(3) -0.33125(10) 0.0313(5) Uani 1 1 d . . .
C11 C 0.0063(2) 0.0381(2) -0.16580(9) 0.0267(4) Uani 1 1 d . . .
C12 C -0.0126(2) 0.2647(2) -0.00781(10) 0.0320(5) Uani 1 1 d . . .
H12A H -0.0005 0.2601 0.0380 0.048 Uiso 1 1 calc R . .
H12B H -0.0738 0.1947 -0.0261 0.048 Uiso 1 1 calc R . .
H12C H -0.0479 0.3527 -0.0220 0.048 Uiso 1 1 calc R . .
C13 C 0.2017(2) 0.3559(2) -0.00349(10) 0.0326(5) Uani 1 1 d . . .
H13A H 0.2175 0.3544 0.0425 0.049 Uiso 1 1 calc R . .
H13B H 0.1611 0.4413 -0.0184 0.049 Uiso 1 1 calc R . .
H13C H 0.2851 0.3459 -0.0184 0.049 Uiso 1 1 calc R . .
C14 C 0.1693(2) 0.1150(2) -0.00211(9) 0.0249(4) Uani 1 1 d . . .
H14A H 0.1055 0.0430 -0.0168 0.030 Uiso 1 1 calc R . .
H14B H 0.1805 0.1182 0.0442 0.030 Uiso 1 1 calc R . .
C15 C 0.2998(2) 0.0788(2) -0.02023(9) 0.0266(4) Uani 1 1 d . . .
H15A H 0.2927 0.0853 -0.0663 0.032 Uiso 1 1 calc R . .
H15B H 0.3677 0.1430 -0.0006 0.032 Uiso 1 1 calc R . .
C16 C 0.33980(19) -0.0616(2) 0.00092(9) 0.0233(4) Uani 1 1 d . . .
C17 C 0.3796(2) -0.0886(2) 0.06489(9) 0.0282(4) Uani 1 1 d . . .
H17A H 0.3836 -0.0179 0.0945 0.034 Uiso 1 1 calc R . .
C18 C 0.4131(2) -0.2173(2) 0.08541(9) 0.0307(4) Uani 1 1 d . . .
H18A H 0.4395 -0.2342 0.1290 0.037 Uiso 1 1 calc R . .
C19 C 0.4084(2) -0.3217(2) 0.04301(11) 0.0316(5) Uani 1 1 d . . .
H19A H 0.4310 -0.4101 0.0572 0.038 Uiso 1 1 calc R . .
C20 C 0.3702(2) -0.2957(2) -0.02070(10) 0.0322(5) Uani 1 1 d . . .
H20A H 0.3676 -0.3663 -0.0503 0.039 Uiso 1 1 calc R . .
C21 C 0.3361(2) -0.1667(2) -0.04112(9) 0.0283(4) Uani 1 1 d . . .
H21A H 0.3098 -0.1501 -0.0847 0.034 Uiso 1 1 calc R . .
H10A H -0.030(3) 0.050(4) -0.3419(15) 0.055(9) Uiso 1 1 d . . .
H10B H -0.001(4) 0.193(4) -0.3571(17) 0.066(11) Uiso 1 1 d . . .
H10C H -0.130(4) 0.144(4) -0.3437(19) 0.072(12) Uiso 1 1 d . . .
H11A H -0.053(3) 0.057(3) -0.1353(13) 0.037(7) Uiso 1 1 d . . .
H11B H -0.015(3) -0.051(3) -0.1802(14) 0.048(8) Uiso 1 1 d . . .
H11C H 0.095(3) 0.028(3) -0.1357(15) 0.055(9) 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 C10 1.984(2) . ?
Zn1 N1 2.0520(16) . ?
Zn1 C11 2.060(2) . ?
Zn1 Li1 2.574(3) . ?
Li1 N1 1.965(4) . ?
Li1 N2 2.060(4) . ?
Li1 C11 2.248(4) . ?
Li1 H11A 2.18(3) . ?
Li1 H11C 2.16(3) . ?
N1 C1 1.471(3) . ?
N1 C5 1.483(3) . ?
N2 C12 1.462(3) . ?
N2 C13 1.473(3) . ?
N2 C14 1.487(2) . ?
C1 C7 1.535(3) . ?
C1 C6 1.540(3) . ?
C1 C2 1.544(3) . ?
C2 C3 1.524(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.523(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.536(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C9 1.532(3) . ?
C5 C8 1.540(3) . ?
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 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.93(4) . ?
C10 H10B 0.98(4) . ?
C10 H10C 0.84(4) . ?
C11 H11A 1.00(3) . ?
C11 H11B 0.96(3) . ?
C11 H11C 1.04(3) . ?
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 1.518(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.510(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.385(3) . ?
C16 C17 1.400(3) . ?
C17 C18 1.384(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.384(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.391(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.387(3) . ?
C20 H20A 0.9500 . ?
C21 H21A 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
C10 Zn1 N1 124.85(9) . . ?
C10 Zn1 C11 129.87(10) . . ?
N1 Zn1 C11 105.25(7) . . ?
C10 Zn1 Li1 173.07(11) . . ?
N1 Zn1 Li1 48.69(9) . . ?
C11 Zn1 Li1 56.76(9) . . ?
N1 Li1 N2 143.0(2) . . ?
N1 Li1 C11 101.49(15) . . ?
N2 Li1 C11 115.32(17) . . ?
N1 Li1 Zn1 51.66(9) . . ?
N2 Li1 Zn1 165.33(18) . . ?
C11 Li1 Zn1 50.02(9) . . ?
N1 Li1 H11A 113.0(7) . . ?
N2 Li1 H11A 99.5(7) . . ?
C11 Li1 H11A 26.0(8) . . ?
Zn1 Li1 H11A 67.2(7) . . ?
N1 Li1 H11C 118.7(9) . . ?
N2 Li1 H11C 97.1(9) . . ?
C11 Li1 H11C 27.1(9) . . ?
Zn1 Li1 H11C 69.1(9) . . ?
H11A Li1 H11C 42.2(11) . . ?
C1 N1 C5 116.66(15) . . ?
C1 N1 Li1 112.08(16) . . ?
C5 N1 Li1 115.23(17) . . ?
C1 N1 Zn1 115.45(12) . . ?
C5 N1 Zn1 112.39(12) . . ?
Li1 N1 Zn1 79.65(12) . . ?
C12 N2 C13 108.86(17) . . ?
C12 N2 C14 108.44(16) . . ?
C13 N2 C14 110.31(16) . . ?
C12 N2 Li1 103.07(16) . . ?
C13 N2 Li1 114.01(16) . . ?
C14 N2 Li1 111.76(16) . . ?
N1 C1 C7 106.63(15) . . ?
N1 C1 C6 115.19(16) . . ?
C7 C1 C6 106.34(18) . . ?
N1 C1 C2 111.01(16) . . ?
C7 C1 C2 107.43(16) . . ?
C6 C1 C2 109.80(16) . . ?
C3 C2 C1 112.63(17) . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 C2 110.08(17) . . ?
C4 C3 H3A 109.6 . . ?
C2 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.2 . . ?
C3 C4 C5 112.53(18) . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
N1 C5 C9 107.27(16) . . ?
N1 C5 C4 110.36(17) . . ?
C9 C5 C4 108.68(17) . . ?
N1 C5 C8 115.06(17) . . ?
C9 C5 C8 106.19(18) . . ?
C4 C5 C8 109.04(17) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Zn1 C10 H10A 113(2) . . ?
Zn1 C10 H10B 115(2) . . ?
H10A C10 H10B 104(3) . . ?
Zn1 C10 H10C 110(3) . . ?
H10A C10 H10C 103(3) . . ?
H10B C10 H10C 110(3) . . ?
Zn1 C11 Li1 73.21(10) . . ?
Zn1 C11 H11A 115.7(16) . . ?
Li1 C11 H11A 73.2(16) . . ?
Zn1 C11 H11B 111.4(17) . . ?
Li1 C11 H11B 175.3(18) . . ?
H11A C11 H11B 105(2) . . ?
Zn1 C11 H11C 118.1(19) . . ?
Li1 C11 H11C 71.9(18) . . ?
H11A C11 H11C 101(2) . . ?
H11B C11 H11C 104(2) . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C15 114.58(16) . . ?
N2 C14 H14A 108.6 . . ?
C15 C14 H14A 108.6 . . ?
N2 C14 H14B 108.6 . . ?
C15 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C16 C15 C14 110.61(16) . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C21 C16 C17 118.27(19) . . ?
C21 C16 C15 121.96(17) . . ?
C17 C16 C15 119.75(19) . . ?
C18 C17 C16 120.7(2) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C17 C18 C19 120.57(19) . . ?
C17 C18 H18A 119.7 . . ?
C19 C18 H18A 119.7 . . ?
C18 C19 C20 119.2(2) . . ?
C18 C19 H19A 120.4 . . ?
C20 C19 H19A 120.4 . . ?
C21 C20 C19 120.1(2) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C16 C21 C20 121.17(18) . . ?
C16 C21 H21A 119.4 . . ?
C20 C21 H21A 119.4 . . ?

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
C11 Zn1 Li1 N1 -173.96(17) . . . . ?
N1 Zn1 Li1 N2 176.8(9) . . . . ?
C11 Zn1 Li1 N2 2.8(7) . . . . ?
N1 Zn1 Li1 C11 173.96(17) . . . . ?
N2 Li1 N1 C1 67.9(4) . . . . ?
C11 Li1 N1 C1 -118.12(17) . . . . ?
Zn1 Li1 N1 C1 -113.41(14) . . . . ?
N2 Li1 N1 C5 -68.7(4) . . . . ?
C11 Li1 N1 C5 105.28(18) . . . . ?
Zn1 Li1 N1 C5 110.00(15) . . . . ?
N2 Li1 N1 Zn1 -178.7(4) . . . . ?
C11 Li1 N1 Zn1 -4.72(13) . . . . ?
C10 Zn1 N1 C1 -67.14(16) . . . . ?
C11 Zn1 N1 C1 114.89(13) . . . . ?
Li1 Zn1 N1 C1 109.65(18) . . . . ?
C10 Zn1 N1 C5 70.05(15) . . . . ?
C11 Zn1 N1 C5 -107.93(13) . . . . ?
Li1 Zn1 N1 C5 -113.16(18) . . . . ?
C10 Zn1 N1 Li1 -176.79(15) . . . . ?
C11 Zn1 N1 Li1 5.23(14) . . . . ?
N1 Li1 N2 C12 86.3(4) . . . . ?
C11 Li1 N2 C12 -87.1(2) . . . . ?
Zn1 Li1 N2 C12 -89.5(8) . . . . ?
N1 Li1 N2 C13 -31.5(4) . . . . ?
C11 Li1 N2 C13 155.04(19) . . . . ?
Zn1 Li1 N2 C13 152.6(7) . . . . ?
N1 Li1 N2 C14 -157.5(3) . . . . ?
C11 Li1 N2 C14 29.1(3) . . . . ?
Zn1 Li1 N2 C14 26.7(9) . . . . ?
C5 N1 C1 C7 167.74(16) . . . . ?
Li1 N1 C1 C7 31.8(2) . . . . ?
Zn1 N1 C1 C7 -56.94(18) . . . . ?
C5 N1 C1 C6 -74.5(2) . . . . ?
Li1 N1 C1 C6 149.52(18) . . . . ?
Zn1 N1 C1 C6 60.76(19) . . . . ?
C5 N1 C1 C2 51.0(2) . . . . ?
Li1 N1 C1 C2 -84.91(19) . . . . ?
Zn1 N1 C1 C2 -173.67(12) . . . . ?
N1 C1 C2 C3 -51.0(2) . . . . ?
C7 C1 C2 C3 -167.28(18) . . . . ?
C6 C1 C2 C3 77.5(2) . . . . ?
C1 C2 C3 C4 53.6(2) . . . . ?
C2 C3 C4 C5 -54.8(2) . . . . ?
C1 N1 C5 C9 -170.11(16) . . . . ?
Li1 N1 C5 C9 -35.6(2) . . . . ?
Zn1 N1 C5 C9 53.26(17) . . . . ?
C1 N1 C5 C4 -51.9(2) . . . . ?
Li1 N1 C5 C4 82.7(2) . . . . ?
Zn1 N1 C5 C4 171.50(13) . . . . ?
C1 N1 C5 C8 72.0(2) . . . . ?
Li1 N1 C5 C8 -153.43(18) . . . . ?
Zn1 N1 C5 C8 -64.61(19) . . . . ?
C3 C4 C5 N1 52.8(2) . . . . ?
C3 C4 C5 C9 170.21(18) . . . . ?
C3 C4 C5 C8 -74.5(2) . . . . ?
C10 Zn1 C11 Li1 177.46(14) . . . . ?
N1 Zn1 C11 Li1 -4.70(13) . . . . ?
N1 Li1 C11 Zn1 4.83(13) . . . . ?
N2 Li1 C11 Zn1 -179.2(2) . . . . ?
C12 N2 C14 C15 178.71(16) . . . . ?
C13 N2 C14 C15 -62.2(2) . . . . ?
Li1 N2 C14 C15 65.8(2) . . . . ?
N2 C14 C15 C16 -172.79(16) . . . . ?
C14 C15 C16 C21 107.7(2) . . . . ?
C14 C15 C16 C17 -71.0(2) . . . . ?
C21 C16 C17 C18 -0.6(3) . . . . ?
C15 C16 C17 C18 178.2(2) . . . . ?
C16 C17 C18 C19 0.3(3) . . . . ?
C17 C18 C19 C20 0.4(3) . . . . ?
C18 C19 C20 C21 -0.7(3) . . . . ?
C17 C16 C21 C20 0.3(3) . . . . ?
C15 C16 C21 C20 -178.43(19) . . . . ?
C19 C20 C21 C16 0.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        70.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.089


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