# 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_2
_database_code_depnum_ccdc_archive 'CCDC 932639'
_audit_update_record             
;
2015-01-19 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H97 Al2 N4 Na O'
_chemical_formula_weight         1075.46

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'
Al Al 0.0645 0.0514 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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

_cell_length_a                   14.510(2)
_cell_length_b                   19.288(3)
_cell_length_c                   24.629(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.942(2)
_cell_angle_gamma                90.00
_cell_volume                     6743.6(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            purple-red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2336
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9775
_exptl_absorpt_correction_T_max  0.9820
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44436
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_av_sigmaI/netI    0.1255
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         25.09
_reflns_number_total             11886
_reflns_number_gt                4597
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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)+(0.0000P)²+6.3816P] 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         11886
_refine_ls_number_parameters     695
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1969
_refine_ls_R_factor_gt           0.0811
_refine_ls_wR_factor_ref         0.1386
_refine_ls_wR_factor_gt          0.1177
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.017
_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 0.25251(8) 0.73857(6) 0.11463(5) 0.0504(3) Uani 1 1 d . . .
Al2 Al 0.09992(8) 0.78750(6) 0.14250(5) 0.0533(4) Uani 1 1 d . . .
Na1 Na 0.36639(16) 0.62983(10) 0.23568(9) 0.1124(8) Uani 1 1 d . . .
O1 O 0.3952(6) 0.6115(4) 0.3252(2) 0.255(3) Uani 1 1 d D . .
N1 N 0.2664(2) 0.65002(16) 0.08767(15) 0.0554(9) Uani 1 1 d . . .
N2 N 0.2794(2) 0.77448(17) 0.05029(14) 0.0554(9) Uani 1 1 d . . .
N3 N -0.0273(2) 0.78172(19) 0.11853(14) 0.0609(10) Uani 1 1 d . . .
N4 N 0.0843(2) 0.86702(16) 0.18001(14) 0.0557(9) Uani 1 1 d . . .
C1 C 0.2824(3) 0.6547(2) 0.0327(2) 0.0617(12) Uani 1 1 d . . .
C2 C 0.2882(3) 0.7191(3) 0.01299(19) 0.0608(12) Uani 1 1 d . . .
C3 C 0.2738(3) 0.5888(2) -0.00176(18) 0.0875(16) Uani 1 1 d . . .
H3A H 0.2071 0.5793 -0.0171 0.131 Uiso 1 1 calc R . .
H3B H 0.3013 0.5500 0.0217 0.131 Uiso 1 1 calc R . .
H3C H 0.3073 0.5947 -0.0321 0.131 Uiso 1 1 calc R . .
C4 C 0.2926(3) 0.7360(2) -0.04588(19) 0.0910(16) Uani 1 1 d . . .
H4A H 0.3034 0.6934 -0.0653 0.137 Uiso 1 1 calc R . .
H4B H 0.3442 0.7686 -0.0462 0.137 Uiso 1 1 calc R . .
H4C H 0.2329 0.7570 -0.0645 0.137 Uiso 1 1 calc R . .
C5 C 0.2997(3) 0.5921(2) 0.12143(19) 0.0625(13) Uani 1 1 d . . .
C6 C 0.3965(4) 0.5737(3) 0.1351(2) 0.0763(15) Uani 1 1 d . . .
C7 C 0.4252(4) 0.5200(3) 0.1728(3) 0.0994(19) Uani 1 1 d . . .
H7 H 0.4928 0.5055 0.1811 0.119 Uiso 1 1 calc R . .
C8 C 0.3625(5) 0.4850(3) 0.1973(3) 0.112(2) Uani 1 1 d . . .
H8 H 0.3846 0.4467 0.2242 0.135 Uiso 1 1 calc R . .
C9 C 0.2674(5) 0.5015(3) 0.1828(2) 0.1009(19) Uani 1 1 d . . .
H9 H 0.2219 0.4770 0.2017 0.121 Uiso 1 1 calc R . .
C10 C 0.2344(4) 0.5538(3) 0.1447(2) 0.0746(14) Uani 1 1 d . . .
C11 C 0.4709(4) 0.6109(3) 0.1108(2) 0.0914(17) Uani 1 1 d . . .
H11 H 0.4392 0.6492 0.0866 0.110 Uiso 1 1 calc R . .
C12 C 0.5470(4) 0.6437(3) 0.1572(2) 0.121(2) Uani 1 1 d . . .
H12A H 0.5170 0.6755 0.1793 0.182 Uiso 1 1 calc R . .
H12B H 0.5924 0.6693 0.1404 0.182 Uiso 1 1 calc R . .
H12C H 0.5799 0.6070 0.1812 0.182 Uiso 1 1 calc R . .
C13 C 0.5180(4) 0.5630(3) 0.0752(3) 0.137(2) Uani 1 1 d . . .
H13A H 0.5493 0.5248 0.0981 0.206 Uiso 1 1 calc R . .
H13B H 0.5647 0.5892 0.0600 0.206 Uiso 1 1 calc R . .
H13C H 0.4702 0.5442 0.0447 0.206 Uiso 1 1 calc R . .
C14 C 0.1291(4) 0.5661(3) 0.1261(3) 0.0916(17) Uani 1 1 d . . .
H14 H 0.1207 0.6122 0.1072 0.110 Uiso 1 1 calc R . .
C15 C 0.0756(4) 0.5682(3) 0.1725(3) 0.148(3) Uani 1 1 d . . .
H15A H 0.0837 0.5241 0.1926 0.222 Uiso 1 1 calc R . .
H15B H 0.0086 0.5759 0.1570 0.222 Uiso 1 1 calc R . .
H15C H 0.0999 0.6061 0.1980 0.222 Uiso 1 1 calc R . .
C16 C 0.0863(4) 0.5112(3) 0.0827(3) 0.152(3) Uani 1 1 d . . .
H16A H 0.0954 0.4649 0.0994 0.229 Uiso 1 1 calc R . .
H16B H 0.1175 0.5136 0.0510 0.229 Uiso 1 1 calc R . .
H16C H 0.0188 0.5201 0.0700 0.229 Uiso 1 1 calc R . .
C17 C 0.3041(3) 0.8428(2) 0.03577(18) 0.0615(12) Uani 1 1 d . . .
C18 C 0.2345(3) 0.8898(2) 0.0111(2) 0.0701(14) Uani 1 1 d . . .
C19 C 0.2602(4) 0.9568(3) -0.0012(2) 0.0926(18) Uani 1 1 d . . .
H19 H 0.2125 0.9894 -0.0162 0.111 Uiso 1 1 calc R . .
C20 C 0.3526(5) 0.9765(3) 0.0081(2) 0.103(2) Uani 1 1 d . . .
H20 H 0.3691 1.0218 -0.0018 0.124 Uiso 1 1 calc R . .
C21 C 0.4219(4) 0.9304(3) 0.0318(2) 0.0943(18) Uani 1 1 d . . .
H21 H 0.4860 0.9444 0.0381 0.113 Uiso 1 1 calc R . .
C22 C 0.3999(4) 0.8639(3) 0.0467(2) 0.0767(15) Uani 1 1 d . . .
C23 C 0.1308(3) 0.8708(2) -0.0035(2) 0.0759(14) Uani 1 1 d . . .
H23 H 0.1248 0.8214 0.0075 0.091 Uiso 1 1 calc R . .
C24 C 0.0918(4) 0.8761(3) -0.0669(2) 0.119(2) Uani 1 1 d . . .
H24A H 0.0955 0.9244 -0.0788 0.178 Uiso 1 1 calc R . .
H24B H 0.0260 0.8608 -0.0755 0.178 Uiso 1 1 calc R . .
H24C H 0.1292 0.8466 -0.0865 0.178 Uiso 1 1 calc R . .
C25 C 0.0695(3) 0.9146(2) 0.0264(2) 0.0971(17) Uani 1 1 d . . .
H25A H 0.0887 0.9070 0.0665 0.146 Uiso 1 1 calc R . .
H25B H 0.0034 0.9012 0.0139 0.146 Uiso 1 1 calc R . .
H25C H 0.0771 0.9637 0.0181 0.146 Uiso 1 1 calc R . .
C26 C 0.4780(4) 0.8153(3) 0.0739(3) 0.0976(19) Uani 1 1 d . . .
H26 H 0.4477 0.7732 0.0862 0.117 Uiso 1 1 calc R . .
C27 C 0.5403(4) 0.8481(3) 0.1257(3) 0.134(2) Uani 1 1 d . . .
H27A H 0.5773 0.8860 0.1145 0.201 Uiso 1 1 calc R . .
H27B H 0.5829 0.8129 0.1457 0.201 Uiso 1 1 calc R . .
H27C H 0.5003 0.8663 0.1500 0.201 Uiso 1 1 calc R . .
C28 C 0.5396(4) 0.7913(3) 0.0341(3) 0.148(3) Uani 1 1 d . . .
H28A H 0.5010 0.7654 0.0034 0.222 Uiso 1 1 calc R . .
H28B H 0.5900 0.7614 0.0540 0.222 Uiso 1 1 calc R . .
H28C H 0.5672 0.8318 0.0194 0.222 Uiso 1 1 calc R . .
C29 C -0.0696(3) 0.8437(3) 0.1323(2) 0.0683(14) Uani 1 1 d . . .
C30 C -0.0120(3) 0.8878(2) 0.16472(19) 0.0646(13) Uani 1 1 d . . .
C31 C -0.1700(3) 0.8591(3) 0.1028(2) 0.110(2) Uani 1 1 d . . .
H31A H -0.1976 0.8932 0.1243 0.165 Uiso 1 1 calc R . .
H31B H -0.2071 0.8163 0.0994 0.165 Uiso 1 1 calc R . .
H31C H -0.1701 0.8777 0.0658 0.165 Uiso 1 1 calc R . .
C32 C -0.0392(3) 0.9597(2) 0.1815(2) 0.1004(18) Uani 1 1 d . . .
H32A H 0.0038 0.9941 0.1712 0.151 Uiso 1 1 calc R . .
H32B H -0.0351 0.9610 0.2217 0.151 Uiso 1 1 calc R . .
H32C H -0.1039 0.9701 0.1623 0.151 Uiso 1 1 calc R . .
C33 C -0.0867(3) 0.7223(2) 0.1013(2) 0.0668(13) Uani 1 1 d . . .
C34 C -0.0958(3) 0.6963(3) 0.0471(2) 0.0757(15) Uani 1 1 d . . .
C35 C -0.1498(4) 0.6369(3) 0.0326(2) 0.0922(17) Uani 1 1 d . . .
H35 H -0.1546 0.6179 -0.0035 0.111 Uiso 1 1 calc R . .
C36 C -0.1958(4) 0.6052(3) 0.0687(3) 0.1027(19) Uani 1 1 d . . .
H36 H -0.2321 0.5647 0.0576 0.123 Uiso 1 1 calc R . .
C37 C -0.1896(3) 0.6318(3) 0.1210(3) 0.0962(18) Uani 1 1 d . . .
H37 H -0.2236 0.6103 0.1455 0.115 Uiso 1 1 calc R . .
C38 C -0.1343(3) 0.6900(3) 0.1388(2) 0.0763(15) Uani 1 1 d . . .
C39 C -0.0513(4) 0.7314(3) 0.0041(2) 0.0870(16) Uani 1 1 d . . .
H39 H -0.0197 0.7745 0.0214 0.104 Uiso 1 1 calc R . .
C40 C -0.1251(4) 0.7533(3) -0.0467(2) 0.150(3) Uani 1 1 d . . .
H40A H -0.1554 0.7119 -0.0656 0.225 Uiso 1 1 calc R . .
H40B H -0.0946 0.7795 -0.0721 0.225 Uiso 1 1 calc R . .
H40C H -0.1728 0.7824 -0.0349 0.225 Uiso 1 1 calc R . .
C41 C 0.0245(4) 0.6859(3) -0.0134(2) 0.110(2) Uani 1 1 d . . .
H41A H 0.0730 0.6743 0.0194 0.165 Uiso 1 1 calc R . .
H41B H 0.0533 0.7112 -0.0401 0.165 Uiso 1 1 calc R . .
H41C H -0.0044 0.6432 -0.0305 0.165 Uiso 1 1 calc R . .
C42 C -0.1253(3) 0.7135(3) 0.1988(2) 0.0897(16) Uani 1 1 d . . .
H42 H -0.0782 0.7521 0.2056 0.108 Uiso 1 1 calc R . .
C43 C -0.0893(4) 0.6563(3) 0.2400(2) 0.140(2) Uani 1 1 d . . .
H43A H -0.1324 0.6167 0.2332 0.210 Uiso 1 1 calc R . .
H43B H -0.0858 0.6735 0.2778 0.210 Uiso 1 1 calc R . .
H43C H -0.0265 0.6418 0.2357 0.210 Uiso 1 1 calc R . .
C44 C -0.2168(4) 0.7412(4) 0.2113(3) 0.167(3) Uani 1 1 d . . .
H44A H -0.2482 0.7707 0.1806 0.251 Uiso 1 1 calc R . .
H44B H -0.2031 0.7686 0.2456 0.251 Uiso 1 1 calc R . .
H44C H -0.2580 0.7024 0.2158 0.251 Uiso 1 1 calc R . .
C45 C 0.1416(3) 0.8998(2) 0.2284(2) 0.0648(13) Uani 1 1 d . . .
C46 C 0.1262(4) 0.8817(3) 0.2807(2) 0.0762(15) Uani 1 1 d . . .
C47 C 0.1798(5) 0.9166(3) 0.3267(2) 0.103(2) Uani 1 1 d . . .
H47 H 0.1701 0.9058 0.3627 0.123 Uiso 1 1 calc R . .
C48 C 0.2448(5) 0.9652(3) 0.3214(3) 0.109(2) Uani 1 1 d . . .
H48 H 0.2792 0.9884 0.3533 0.131 Uiso 1 1 calc R . .
C49 C 0.2607(4) 0.9808(3) 0.2696(3) 0.104(2) Uani 1 1 d . . .
H49 H 0.3076 1.0139 0.2662 0.125 Uiso 1 1 calc R . .
C50 C 0.2088(4) 0.9486(3) 0.2217(3) 0.0835(16) Uani 1 1 d . . .
C51 C 0.0596(4) 0.8256(3) 0.2893(2) 0.1018(19) Uani 1 1 d . . .
H51 H 0.0212 0.8137 0.2518 0.122 Uiso 1 1 calc R . .
C52 C 0.1137(5) 0.7614(3) 0.3109(3) 0.220(5) Uani 1 1 d . . .
H52A H 0.1435 0.7420 0.2820 0.330 Uiso 1 1 calc R . .
H52B H 0.0705 0.7271 0.3212 0.330 Uiso 1 1 calc R . .
H52C H 0.1623 0.7732 0.3435 0.330 Uiso 1 1 calc R . .
C53 C -0.0092(6) 0.8462(4) 0.3249(3) 0.231(5) Uani 1 1 d . . .
H53A H 0.0247 0.8522 0.3634 0.346 Uiso 1 1 calc R . .
H53B H -0.0569 0.8099 0.3233 0.346 Uiso 1 1 calc R . .
H53C H -0.0399 0.8899 0.3112 0.346 Uiso 1 1 calc R . .
C54 C 0.2302(5) 0.9674(3) 0.1667(3) 0.113(2) Uani 1 1 d . . .
H54 H 0.1916 0.9360 0.1386 0.136 Uiso 1 1 calc R . .
C55 C 0.2019(5) 1.0413(4) 0.1488(3) 0.164(3) Uani 1 1 d . . .
H55A H 0.1347 1.0478 0.1482 0.246 Uiso 1 1 calc R . .
H55B H 0.2137 1.0494 0.1115 0.246 Uiso 1 1 calc R . .
H55C H 0.2389 1.0740 0.1750 0.246 Uiso 1 1 calc R . .
C56 C 0.3330(5) 0.9547(3) 0.1642(3) 0.156(3) Uani 1 1 d . . .
H56A H 0.3736 0.9846 0.1912 0.234 Uiso 1 1 calc R . .
H56B H 0.3425 0.9652 0.1269 0.234 Uiso 1 1 calc R . .
H56C H 0.3490 0.9060 0.1730 0.234 Uiso 1 1 calc R . .
C57 C 0.3447(3) 0.7512(2) 0.18526(19) 0.0605(12) Uani 1 1 d . . .
C58 C 0.3950(3) 0.7707(2) 0.2279(2) 0.0654(13) Uani 1 1 d . . .
C59 C 0.4538(3) 0.7951(2) 0.2793(2) 0.0668(13) Uani 1 1 d . . .
C60 C 0.4136(3) 0.8259(2) 0.3189(2) 0.0823(16) Uani 1 1 d . . .
H60 H 0.3472 0.8314 0.3126 0.099 Uiso 1 1 calc R . .
C61 C 0.4699(4) 0.8491(3) 0.3681(2) 0.0975(18) Uani 1 1 d . . .
H61 H 0.4412 0.8698 0.3954 0.117 Uiso 1 1 calc R . .
C62 C 0.5654(4) 0.8428(3) 0.3781(2) 0.0922(18) Uani 1 1 d . . .
C63 C 0.6052(4) 0.8131(3) 0.3382(3) 0.109(2) Uani 1 1 d . . .
H63 H 0.6717 0.8086 0.3445 0.131 Uiso 1 1 calc R . .
C64 C 0.5507(4) 0.7894(3) 0.2886(2) 0.0938(17) Uani 1 1 d . . .
H64 H 0.5799 0.7692 0.2613 0.113 Uiso 1 1 calc R . .
C65 C 0.6259(4) 0.8690(3) 0.4325(2) 0.145(3) Uani 1 1 d . . .
H65A H 0.6534 0.8294 0.4551 0.218 Uiso 1 1 calc R . .
H65B H 0.5867 0.8958 0.4528 0.218 Uiso 1 1 calc R . .
H65C H 0.6765 0.8985 0.4245 0.218 Uiso 1 1 calc R . .
C67 C 0.3269(8) 0.5723(5) 0.3512(4) 0.255(3) Uani 1 1 d D . .
H67A H 0.3344 0.5216 0.3478 0.306 Uiso 1 1 calc R . .
H67B H 0.3328 0.5847 0.3908 0.306 Uiso 1 1 calc R . .
C68 C 0.4693(8) 0.6104(6) 0.3668(4) 0.255(3) Uani 1 1 d D . .
H68A H 0.4523 0.6379 0.3972 0.306 Uiso 1 1 calc R . .
H68B H 0.4768 0.5619 0.3800 0.306 Uiso 1 1 calc R . .
C69 C 0.5518(7) 0.6313(6) 0.3618(5) 0.321(7) Uiso 1 1 d D . .
H69A H 0.5600 0.6224 0.3239 0.481 Uiso 1 1 calc R . .
H69B H 0.6002 0.6063 0.3882 0.481 Uiso 1 1 calc R . .
H69C H 0.5577 0.6812 0.3695 0.481 Uiso 1 1 calc R . .
C66 C 0.2413(7) 0.5959(6) 0.3187(5) 0.305(6) Uiso 1 1 d D . .
H66A H 0.2456 0.6457 0.3119 0.458 Uiso 1 1 calc R . .
H66B H 0.1901 0.5872 0.3383 0.458 Uiso 1 1 calc R . .
H66C H 0.2284 0.5711 0.2832 0.458 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
Al1 N2 1.844(3) . ?
Al1 N1 1.859(3) . ?
Al1 C57 1.978(5) . ?
Al1 Al2 2.6254(18) . ?
Al2 N3 1.821(3) . ?
Al2 N4 1.829(3) . ?
Na1 O1 2.187(6) . ?
Na1 C57 2.637(5) . ?
Na1 C58 2.760(5) . ?
Na1 C6 2.819(5) . ?
Na1 C7 2.856(6) . ?
Na1 C5 2.873(5) . ?
Na1 C8 2.947(6) . ?
Na1 C10 3.010(5) . ?
Na1 C9 3.019(6) . ?
O1 C68 1.323(9) . ?
O1 C67 1.491(10) . ?
N1 C5 1.416(5) . ?
N1 C1 1.422(5) . ?
N2 C17 1.430(5) . ?
N2 C2 1.431(5) . ?
N3 C29 1.417(5) . ?
N3 C33 1.443(5) . ?
N4 C30 1.428(5) . ?
N4 C45 1.450(5) . ?
C1 C2 1.344(5) . ?
C1 C3 1.519(5) . ?
C2 C4 1.500(5) . ?
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 C10 1.414(6) . ?
C5 C6 1.421(6) . ?
C6 C7 1.396(6) . ?
C6 C11 1.518(6) . ?
C7 C8 1.368(7) . ?
C7 H7 1.0000 . ?
C8 C9 1.389(7) . ?
C8 H8 1.0000 . ?
C9 C10 1.393(6) . ?
C9 H9 1.0000 . ?
C10 C14 1.521(6) . ?
C11 C13 1.529(6) . ?
C11 C12 1.550(6) . ?
C11 H11 1.0000 . ?
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 1.507(7) . ?
C14 C16 1.541(7) . ?
C14 H14 1.0000 . ?
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 C18 1.399(5) . ?
C17 C22 1.420(6) . ?
C18 C19 1.396(6) . ?
C18 C23 1.518(6) . ?
C19 C20 1.367(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(6) . ?
C21 H21 0.9500 . ?
C22 C26 1.515(6) . ?
C23 C25 1.523(6) . ?
C23 C24 1.550(6) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.527(7) . ?
C26 C27 1.540(7) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.336(5) . ?
C29 C31 1.516(5) . ?
C30 C32 1.521(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.408(6) . ?
C33 C34 1.409(6) . ?
C34 C35 1.392(6) . ?
C34 C39 1.509(6) . ?
C35 C36 1.361(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.373(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.397(6) . ?
C37 H37 0.9500 . ?
C38 C42 1.525(6) . ?
C39 C40 1.528(6) . ?
C39 C41 1.538(6) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.516(6) . ?
C42 C44 1.521(6) . ?
C42 H42 1.0000 . ?
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 C50 1.388(6) . ?
C45 C46 1.395(6) . ?
C46 C47 1.407(6) . ?
C46 C51 1.495(6) . ?
C47 C48 1.355(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.375(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.406(7) . ?
C49 H49 0.9500 . ?
C50 C54 1.496(7) . ?
C51 C52 1.504(7) . ?
C51 C53 1.513(7) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.523(7) . ?
C54 C56 1.526(7) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.208(5) . ?
C58 C59 1.451(6) . ?
C59 C60 1.370(6) . ?
C59 C64 1.382(6) . ?
C60 C61 1.389(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.361(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.365(7) . ?
C62 C65 1.529(6) . ?
C63 C64 1.387(6) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C67 C66 1.407(10) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.292(11) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 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
N2 Al1 N1 88.88(16) . . ?
N2 Al1 C57 119.01(17) . . ?
N1 Al1 C57 108.87(17) . . ?
N2 Al1 Al2 115.45(11) . . ?
N1 Al1 Al2 125.69(12) . . ?
C57 Al1 Al2 100.33(13) . . ?
N3 Al2 N4 89.55(17) . . ?
N3 Al2 Al1 138.26(13) . . ?
N4 Al2 Al1 129.25(12) . . ?
O1 Na1 C57 126.7(2) . . ?
O1 Na1 C58 103.2(2) . . ?
C57 Na1 C58 25.73(11) . . ?
O1 Na1 C6 142.4(2) . . ?
C57 Na1 C6 87.26(16) . . ?
C58 Na1 C6 105.30(16) . . ?
O1 Na1 C7 114.2(2) . . ?
C57 Na1 C7 115.03(18) . . ?
C58 Na1 C7 128.76(19) . . ?
C6 Na1 C7 28.48(13) . . ?
O1 Na1 C5 154.4(2) . . ?
C57 Na1 C5 77.32(14) . . ?
C58 Na1 C5 101.89(15) . . ?
C6 Na1 C5 28.89(12) . . ?
C7 Na1 C5 50.17(14) . . ?
O1 Na1 C8 99.1(2) . . ?
C57 Na1 C8 134.25(18) . . ?
C58 Na1 C8 154.67(19) . . ?
C6 Na1 C8 49.45(16) . . ?
C7 Na1 C8 27.22(14) . . ?
C5 Na1 C8 57.68(15) . . ?
O1 Na1 C10 129.1(2) . . ?
C57 Na1 C10 94.96(15) . . ?
C58 Na1 C10 120.62(15) . . ?
C6 Na1 C10 49.42(15) . . ?
C7 Na1 C10 56.68(16) . . ?
C5 Na1 C10 27.68(11) . . ?
C8 Na1 C10 48.09(15) . . ?
O1 Na1 C9 106.1(2) . . ?
C57 Na1 C9 121.65(17) . . ?
C58 Na1 C9 147.33(17) . . ?
C6 Na1 C9 56.80(16) . . ?
C7 Na1 C9 47.69(17) . . ?
C5 Na1 C9 48.40(14) . . ?
C8 Na1 C9 26.90(13) . . ?
C10 Na1 C9 26.71(12) . . ?
C68 O1 C67 99.6(6) . . ?
C68 O1 Na1 137.5(7) . . ?
C67 O1 Na1 120.6(6) . . ?
C5 N1 C1 120.4(4) . . ?
C5 N1 Al1 124.3(3) . . ?
C1 N1 Al1 109.4(3) . . ?
C17 N2 C2 117.8(3) . . ?
C17 N2 Al1 132.0(3) . . ?
C2 N2 Al1 109.5(3) . . ?
C29 N3 C33 118.6(3) . . ?
C29 N3 Al2 109.3(3) . . ?
C33 N3 Al2 130.3(3) . . ?
C30 N4 C45 117.2(3) . . ?
C30 N4 Al2 108.6(3) . . ?
C45 N4 Al2 132.2(3) . . ?
C2 C1 N1 116.0(4) . . ?
C2 C1 C3 125.1(4) . . ?
N1 C1 C3 117.9(4) . . ?
C1 C2 N2 115.9(4) . . ?
C1 C2 C4 124.7(4) . . ?
N2 C2 C4 119.1(4) . . ?
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 . . ?
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 . . ?
C10 C5 N1 118.4(4) . . ?
C10 C5 C6 119.1(5) . . ?
N1 C5 C6 122.4(5) . . ?
C10 C5 Na1 81.6(3) . . ?
N1 C5 Na1 112.3(3) . . ?
C6 C5 Na1 73.4(3) . . ?
C7 C6 C5 119.1(5) . . ?
C7 C6 C11 118.3(5) . . ?
C5 C6 C11 122.5(5) . . ?
C7 C6 Na1 77.2(3) . . ?
C5 C6 Na1 77.7(3) . . ?
C11 C6 Na1 114.6(3) . . ?
C8 C7 C6 121.7(6) . . ?
C8 C7 Na1 80.1(4) . . ?
C6 C7 Na1 74.3(3) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
Na1 C7 H7 119.1 . . ?
C7 C8 C9 119.3(6) . . ?
C7 C8 Na1 72.7(4) . . ?
C9 C8 Na1 79.5(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
Na1 C8 H8 120.3 . . ?
C8 C9 C10 121.6(6) . . ?
C8 C9 Na1 73.6(4) . . ?
C10 C9 Na1 76.3(3) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
Na1 C9 H9 119.2 . . ?
C9 C10 C5 119.1(5) . . ?
C9 C10 C14 120.0(5) . . ?
C5 C10 C14 120.8(4) . . ?
C9 C10 Na1 77.0(3) . . ?
C5 C10 Na1 70.8(3) . . ?
C14 C10 Na1 126.4(3) . . ?
C6 C11 C13 112.3(5) . . ?
C6 C11 C12 111.1(5) . . ?
C13 C11 C12 109.5(4) . . ?
C6 C11 H11 107.9 . . ?
C13 C11 H11 107.9 . . ?
C12 C11 H11 107.9 . . ?
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 C10 114.7(5) . . ?
C15 C14 C16 110.4(5) . . ?
C10 C14 C16 109.7(5) . . ?
C15 C14 H14 107.2 . . ?
C10 C14 H14 107.2 . . ?
C16 C14 H14 107.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 119.1(4) . . ?
C18 C17 N2 120.7(4) . . ?
C22 C17 N2 120.2(4) . . ?
C19 C18 C17 119.6(5) . . ?
C19 C18 C23 117.9(5) . . ?
C17 C18 C23 122.5(4) . . ?
C20 C19 C18 121.1(5) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 119.7(5) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 121.4(5) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C17 119.0(5) . . ?
C21 C22 C26 119.7(5) . . ?
C17 C22 C26 121.3(5) . . ?
C18 C23 C25 113.6(4) . . ?
C18 C23 C24 111.2(4) . . ?
C25 C23 C24 108.8(4) . . ?
C18 C23 H23 107.7 . . ?
C25 C23 H23 107.7 . . ?
C24 C23 H23 107.7 . . ?
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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C28 112.9(5) . . ?
C22 C26 C27 111.7(5) . . ?
C28 C26 C27 109.6(5) . . ?
C22 C26 H26 107.5 . . ?
C28 C26 H26 107.5 . . ?
C27 C26 H26 107.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N3 115.6(4) . . ?
C30 C29 C31 125.6(5) . . ?
N3 C29 C31 118.1(4) . . ?
C29 C30 N4 115.9(4) . . ?
C29 C30 C32 125.2(4) . . ?
N4 C30 C32 118.6(4) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 120.1(5) . . ?
C38 C33 N3 120.2(5) . . ?
C34 C33 N3 119.7(4) . . ?
C35 C34 C33 118.3(5) . . ?
C35 C34 C39 119.3(5) . . ?
C33 C34 C39 122.3(5) . . ?
C36 C35 C34 121.9(5) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C35 C36 C37 120.0(5) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 121.1(5) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C37 C38 C33 118.5(5) . . ?
C37 C38 C42 118.2(5) . . ?
C33 C38 C42 123.2(5) . . ?
C34 C39 C40 111.7(4) . . ?
C34 C39 C41 111.9(5) . . ?
C40 C39 C41 110.4(5) . . ?
C34 C39 H39 107.5 . . ?
C40 C39 H39 107.5 . . ?
C41 C39 H39 107.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C44 108.3(5) . . ?
C43 C42 C38 112.3(5) . . ?
C44 C42 C38 113.4(4) . . ?
C43 C42 H42 107.5 . . ?
C44 C42 H42 107.5 . . ?
C38 C42 H42 107.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C45 C46 121.9(5) . . ?
C50 C45 N4 119.7(5) . . ?
C46 C45 N4 118.4(5) . . ?
C45 C46 C47 117.2(5) . . ?
C45 C46 C51 122.9(5) . . ?
C47 C46 C51 119.9(6) . . ?
C48 C47 C46 122.2(6) . . ?
C48 C47 H47 118.9 . . ?
C46 C47 H47 118.9 . . ?
C47 C48 C49 119.7(6) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C48 C49 C50 121.1(6) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
C45 C50 C49 117.9(6) . . ?
C45 C50 C54 123.7(5) . . ?
C49 C50 C54 118.4(6) . . ?
C46 C51 C52 109.9(5) . . ?
C46 C51 C53 114.6(5) . . ?
C52 C51 C53 111.7(6) . . ?
C46 C51 H51 106.7 . . ?
C52 C51 H51 106.7 . . ?
C53 C51 H51 106.7 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 C55 113.3(6) . . ?
C50 C54 C56 112.7(6) . . ?
C55 C54 C56 110.3(5) . . ?
C50 C54 H54 106.7 . . ?
C55 C54 H54 106.7 . . ?
C56 C54 H54 106.7 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 Al1 168.4(4) . . ?
C58 C57 Na1 82.8(3) . . ?
Al1 C57 Na1 107.36(18) . . ?
C57 C58 C59 178.7(5) . . ?
C57 C58 Na1 71.4(3) . . ?
C59 C58 Na1 109.2(3) . . ?
C60 C59 C64 119.0(5) . . ?
C60 C59 C58 120.1(5) . . ?
C64 C59 C58 120.9(5) . . ?
C59 C60 C61 120.1(5) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C62 C61 C60 121.4(5) . . ?
C62 C61 H61 119.3 . . ?
C60 C61 H61 119.3 . . ?
C61 C62 C63 118.3(5) . . ?
C61 C62 C65 120.5(6) . . ?
C63 C62 C65 121.2(6) . . ?
C62 C63 C64 121.6(5) . . ?
C62 C63 H63 119.2 . . ?
C64 C63 H63 119.2 . . ?
C59 C64 C63 119.6(5) . . ?
C59 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C66 C67 O1 100.3(7) . . ?
C66 C67 H67A 111.7 . . ?
O1 C67 H67A 111.7 . . ?
C66 C67 H67B 111.7 . . ?
O1 C67 H67B 111.7 . . ?
H67A C67 H67B 109.5 . . ?
C69 C68 O1 122.8(10) . . ?
C69 C68 H68A 106.6 . . ?
O1 C68 H68A 106.6 . . ?
C69 C68 H68B 106.6 . . ?
O1 C68 H68B 106.6 . . ?
H68A C68 H68B 106.6 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C67 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.09
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.039
_chemical_properties_physical    'Air-sensitive, Moisture-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_3
_database_code_depnum_ccdc_archive 'CCDC 932640'
_audit_update_record             
;
2015-01-19 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H118 Al2 N4 O3'
_chemical_formula_weight         1309.80

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'
Al Al 0.0645 0.0514 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '

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

_cell_length_a                   39.766(10)
_cell_length_b                   16.373(4)
_cell_length_c                   12.360(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.498(3)
_cell_angle_gamma                90.00
_cell_volume                     8011(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            bright-yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2848
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9791
_exptl_absorpt_correction_T_max  0.9833
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25831
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         25.10
_reflns_number_total             7050
_reflns_number_gt                4142
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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)+(0.0000P)²+57.0000P] 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         7050
_refine_ls_number_parameters     434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1478
_refine_ls_R_factor_gt           0.0877
_refine_ls_wR_factor_ref         0.1993
_refine_ls_wR_factor_gt          0.1734
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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
Al1 Al 0.14557(3) 0.30897(8) 0.84943(10) 0.0234(3) Uani 1 1 d . . .
O1 O 0.15816(7) 0.37731(17) 0.9687(2) 0.0298(7) Uani 1 1 d . . .
N1 N 0.13391(8) 0.2078(2) 0.8922(3) 0.0251(8) Uani 1 1 d . . .
N2 N 0.18315(9) 0.2696(2) 0.7939(3) 0.0261(8) Uani 1 1 d . . .
C1 C 0.15976(11) 0.1517(3) 0.8680(4) 0.0281(10) Uani 1 1 d . . .
C2 C 0.18518(10) 0.1835(3) 0.8166(4) 0.0285(10) Uani 1 1 d . . .
C3 C 0.15750(13) 0.0647(3) 0.9057(4) 0.0382(12) Uani 1 1 d . . .
H3A H 0.1746 0.0317 0.8738 0.057 Uiso 1 1 calc R . .
H3B H 0.1350 0.0430 0.8827 0.057 Uiso 1 1 calc R . .
H3C H 0.1615 0.0627 0.9852 0.057 Uiso 1 1 calc R . .
C4 C 0.21660(12) 0.1384(3) 0.7932(5) 0.0459(13) Uani 1 1 d . . .
H4A H 0.2361 0.1612 0.8374 0.069 Uiso 1 1 calc R . .
H4B H 0.2199 0.1441 0.7160 0.069 Uiso 1 1 calc R . .
H4C H 0.2142 0.0804 0.8108 0.069 Uiso 1 1 calc R . .
C5 C 0.10233(11) 0.1766(3) 0.9223(4) 0.0275(10) Uani 1 1 d . . .
C6 C 0.07548(11) 0.1624(3) 0.8415(4) 0.0272(10) Uani 1 1 d . . .
C7 C 0.04487(12) 0.1334(3) 0.8718(4) 0.0373(12) Uani 1 1 d . . .
H7 H 0.0268 0.1232 0.8175 0.045 Uiso 1 1 calc R . .
C8 C 0.04032(13) 0.1192(3) 0.9797(4) 0.0471(14) Uani 1 1 d . . .
H8 H 0.0192 0.0999 0.9994 0.056 Uiso 1 1 calc R . .
C9 C 0.06646(13) 0.1333(3) 1.0579(4) 0.0460(13) Uani 1 1 d . . .
H9 H 0.0632 0.1237 1.1320 0.055 Uiso 1 1 calc R . .
C10 C 0.09774(12) 0.1614(3) 1.0314(4) 0.0349(11) Uani 1 1 d . . .
C11 C 0.07924(11) 0.1746(3) 0.7212(4) 0.0306(11) Uani 1 1 d . . .
H11 H 0.1005 0.2062 0.7156 0.037 Uiso 1 1 calc R . .
C12 C 0.05044(12) 0.2234(3) 0.6626(4) 0.0447(13) Uani 1 1 d . . .
H12A H 0.0292 0.1933 0.6651 0.067 Uiso 1 1 calc R . .
H12B H 0.0549 0.2318 0.5868 0.067 Uiso 1 1 calc R . .
H12C H 0.0487 0.2764 0.6984 0.067 Uiso 1 1 calc R . .
C13 C 0.08310(19) 0.0931(3) 0.6646(5) 0.071(2) Uani 1 1 d . . .
H13A H 0.1025 0.0635 0.7007 0.106 Uiso 1 1 calc R . .
H13B H 0.0868 0.1026 0.5883 0.106 Uiso 1 1 calc R . .
H13C H 0.0625 0.0606 0.6682 0.106 Uiso 1 1 calc R . .
C14 C 0.12580(14) 0.1758(3) 1.1205(4) 0.0414(13) Uani 1 1 d . . .
H14 H 0.1471 0.1850 1.0852 0.050 Uiso 1 1 calc R . .
C15 C 0.13179(17) 0.1026(4) 1.1979(5) 0.0666(19) Uani 1 1 d . . .
H15A H 0.1118 0.0941 1.2372 0.100 Uiso 1 1 calc R . .
H15B H 0.1514 0.1135 1.2500 0.100 Uiso 1 1 calc R . .
H15C H 0.1360 0.0535 1.1558 0.100 Uiso 1 1 calc R . .
C16 C 0.11893(15) 0.2530(3) 1.1846(4) 0.0556(16) Uani 1 1 d . . .
H16A H 0.1157 0.2994 1.1346 0.083 Uiso 1 1 calc R . .
H16B H 0.1382 0.2639 1.2382 0.083 Uiso 1 1 calc R . .
H16C H 0.0985 0.2452 1.2221 0.083 Uiso 1 1 calc R . .
C17 C 0.20044(11) 0.2989(3) 0.7055(4) 0.0285(10) Uani 1 1 d . . .
C18 C 0.22912(11) 0.3494(3) 0.7262(4) 0.0323(11) Uani 1 1 d . . .
C19 C 0.24578(12) 0.3779(3) 0.6392(4) 0.0383(12) Uani 1 1 d . . .
H19 H 0.2648 0.4128 0.6528 0.046 Uiso 1 1 calc R . .
C20 C 0.23509(13) 0.3560(3) 0.5346(4) 0.0450(13) Uani 1 1 d . . .
H20 H 0.2469 0.3751 0.4763 0.054 Uiso 1 1 calc R . .
C21 C 0.20716(13) 0.3063(3) 0.5137(4) 0.0475(14) Uani 1 1 d . . .
H21 H 0.1998 0.2919 0.4408 0.057 Uiso 1 1 calc R . .
C22 C 0.18947(12) 0.2769(3) 0.5980(4) 0.0370(12) Uani 1 1 d . . .
C23 C 0.24276(12) 0.3702(3) 0.8413(4) 0.0410(12) Uani 1 1 d . . .
H23 H 0.2289 0.3398 0.8915 0.049 Uiso 1 1 calc R . .
C24 C 0.2788(2) 0.3420(7) 0.8637(8) 0.187(7) Uani 1 1 d . . .
H24A H 0.2941 0.3870 0.8501 0.280 Uiso 1 1 calc R . .
H24B H 0.2828 0.2960 0.8160 0.280 Uiso 1 1 calc R . .
H24C H 0.2829 0.3247 0.9398 0.280 Uiso 1 1 calc R . .
C25 C 0.2411(2) 0.4561(4) 0.8676(5) 0.103(3) Uani 1 1 d . . .
H25A H 0.2548 0.4874 0.8204 0.155 Uiso 1 1 calc R . .
H25B H 0.2497 0.4645 0.9437 0.155 Uiso 1 1 calc R . .
H25C H 0.2176 0.4746 0.8565 0.155 Uiso 1 1 calc R . .
C26 C 0.15845(12) 0.2240(3) 0.5704(4) 0.0418(13) Uani 1 1 d . . .
H26 H 0.1496 0.2076 0.6403 0.050 Uiso 1 1 calc R . .
C27 C 0.13062(14) 0.2722(4) 0.5044(4) 0.0561(16) Uani 1 1 d . . .
H27A H 0.1239 0.3187 0.5473 0.084 Uiso 1 1 calc R . .
H27B H 0.1110 0.2366 0.4864 0.084 Uiso 1 1 calc R . .
H27C H 0.1391 0.2920 0.4372 0.084 Uiso 1 1 calc R . .
C28 C 0.16664(15) 0.1461(4) 0.5105(5) 0.0634(18) Uani 1 1 d . . .
H28A H 0.1761 0.1604 0.4427 0.095 Uiso 1 1 calc R . .
H28B H 0.1459 0.1142 0.4940 0.095 Uiso 1 1 calc R . .
H28C H 0.1831 0.1138 0.5564 0.095 Uiso 1 1 calc R . .
C29 C 0.11442(11) 0.3815(3) 0.7696(4) 0.0289(10) Uani 1 1 d . . .
C30 C 0.09594(11) 0.4248(3) 0.7112(4) 0.0312(11) Uani 1 1 d . . .
C31 C 0.07527(11) 0.4758(3) 0.6368(4) 0.0338(11) Uani 1 1 d . . .
C32 C 0.06230(12) 0.4467(3) 0.5361(4) 0.0419(13) Uani 1 1 d . . .
H32 H 0.0656 0.3910 0.5181 0.050 Uiso 1 1 calc R . .
C33 C 0.04456(13) 0.4977(4) 0.4613(5) 0.0509(15) Uani 1 1 d . . .
H33 H 0.0358 0.4764 0.3928 0.061 Uiso 1 1 calc R . .
C34 C 0.03949(13) 0.5789(4) 0.4849(5) 0.0524(16) Uani 1 1 d . . .
C35 C 0.05196(14) 0.6077(3) 0.5851(5) 0.0564(16) Uani 1 1 d . . .
H35 H 0.0484 0.6632 0.6030 0.068 Uiso 1 1 calc R . .
C36 C 0.06971(13) 0.5573(3) 0.6612(5) 0.0471(14) Uani 1 1 d . . .
H36 H 0.0781 0.5786 0.7300 0.057 Uiso 1 1 calc R . .
C37 C 0.02120(15) 0.6350(4) 0.4018(6) 0.081(2) Uani 1 1 d . . .
H37A H -0.0017 0.6143 0.3823 0.121 Uiso 1 1 calc R . .
H37B H 0.0335 0.6370 0.3367 0.121 Uiso 1 1 calc R . .
H37C H 0.0200 0.6900 0.4325 0.121 Uiso 1 1 calc R . .
C38 C 0.18319(12) 0.3532(3) 1.0587(4) 0.0390(12) Uani 1 1 d . . .
H38A H 0.1755 0.3043 1.0967 0.047 Uiso 1 1 calc R . .
H38B H 0.2054 0.3414 1.0320 0.047 Uiso 1 1 calc R . .
C39 C 0.1852(2) 0.4247(4) 1.1307(6) 0.095(2) Uani 1 1 d . . .
H39A H 0.1777 0.4090 1.2018 0.115 Uiso 1 1 calc R . .
H39B H 0.2090 0.4427 1.1431 0.115 Uiso 1 1 calc R . .
C40 C 0.1658(2) 0.4888(4) 1.0888(6) 0.095(2) Uani 1 1 d . . .
H40A H 0.1804 0.5356 1.0738 0.115 Uiso 1 1 calc R . .
H40B H 0.1501 0.5066 1.1417 0.115 Uiso 1 1 calc R . .
C41 C 0.14629(14) 0.4611(3) 0.9860(5) 0.0483(14) Uani 1 1 d . . .
H41A H 0.1217 0.4616 0.9935 0.058 Uiso 1 1 calc R . .
H41B H 0.1509 0.4969 0.9246 0.058 Uiso 1 1 calc R . .
O2 O 0.0000 0.0833(8) 0.2500 0.207(7) Uani 1 2 d S . .
C43 C 0.0150(2) 0.2298(6) 0.2921(6) 0.126(4) Uani 1 1 d . . .
H43A H 0.0086 0.2601 0.3564 0.151 Uiso 1 1 calc R . .
H43B H 0.0334 0.2610 0.2623 0.151 Uiso 1 1 calc R . .
C42 C 0.0311(3) 0.1369(12) 0.3356(9) 0.234(8) Uani 1 1 d . . .
H42A H 0.0295 0.1270 0.4140 0.281 Uiso 1 1 calc R . .
H42B H 0.0544 0.1274 0.3169 0.281 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
Al1 N1 1.813(4) . ?
Al1 N2 1.821(4) . ?
Al1 O1 1.880(3) . ?
Al1 C29 1.920(5) . ?
O1 C41 1.473(5) . ?
O1 C38 1.474(5) . ?
N1 C1 1.431(5) . ?
N1 C5 1.437(5) . ?
N2 C17 1.429(6) . ?
N2 C2 1.437(5) . ?
C1 C2 1.349(6) . ?
C1 C3 1.505(6) . ?
C2 C4 1.504(6) . ?
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 C10 1.401(6) . ?
C5 C6 1.410(6) . ?
C6 C7 1.391(6) . ?
C6 C11 1.521(6) . ?
C7 C8 1.382(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.370(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(7) . ?
C9 H9 0.9500 . ?
C10 C14 1.509(6) . ?
C11 C13 1.521(7) . ?
C11 C12 1.522(6) . ?
C11 H11 1.0000 . ?
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 C16 1.530(7) . ?
C14 C15 1.538(7) . ?
C14 H14 1.0000 . ?
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 C22 1.405(6) . ?
C17 C18 1.412(6) . ?
C18 C19 1.396(6) . ?
C18 C23 1.511(7) . ?
C19 C20 1.369(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.398(7) . ?
C21 H21 0.9500 . ?
C22 C26 1.519(6) . ?
C23 C25 1.448(8) . ?
C23 C24 1.505(9) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.525(7) . ?
C26 C27 1.529(7) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.208(6) . ?
C30 C31 1.440(6) . ?
C31 C32 1.385(7) . ?
C31 C36 1.390(7) . ?
C32 C33 1.388(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.373(8) . ?
C34 C37 1.511(7) . ?
C35 C36 1.391(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.469(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.375(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.493(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
O2 C42 1.780(16) . ?
O2 C42 1.780(16) 2 ?
C43 C43 1.507(18) 2 ?
C43 C42 1.717(17) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 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 Al1 N2 91.61(16) . . ?
N1 Al1 O1 111.82(16) . . ?
N2 Al1 O1 109.85(15) . . ?
N1 Al1 C29 123.02(18) . . ?
N2 Al1 C29 122.55(19) . . ?
O1 Al1 C29 98.34(17) . . ?
C41 O1 C38 110.0(3) . . ?
C41 O1 Al1 127.1(3) . . ?
C38 O1 Al1 122.8(3) . . ?
C1 N1 C5 119.3(3) . . ?
C1 N1 Al1 108.4(3) . . ?
C5 N1 Al1 130.9(3) . . ?
C17 N2 C2 117.2(3) . . ?
C17 N2 Al1 129.9(3) . . ?
C2 N2 Al1 107.9(3) . . ?
C2 C1 N1 115.9(4) . . ?
C2 C1 C3 125.5(4) . . ?
N1 C1 C3 118.5(4) . . ?
C1 C2 N2 116.1(4) . . ?
C1 C2 C4 125.1(4) . . ?
N2 C2 C4 118.5(4) . . ?
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 . . ?
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 . . ?
C10 C5 C6 119.6(4) . . ?
C10 C5 N1 120.7(4) . . ?
C6 C5 N1 119.8(4) . . ?
C7 C6 C5 119.2(4) . . ?
C7 C6 C11 118.6(4) . . ?
C5 C6 C11 122.1(4) . . ?
C8 C7 C6 121.1(5) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C9 C8 C7 119.5(5) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 121.5(5) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C5 119.1(4) . . ?
C9 C10 C14 119.6(4) . . ?
C5 C10 C14 121.3(4) . . ?
C6 C11 C13 111.0(4) . . ?
C6 C11 C12 113.2(4) . . ?
C13 C11 C12 110.3(4) . . ?
C6 C11 H11 107.4 . . ?
C13 C11 H11 107.4 . . ?
C12 C11 H11 107.4 . . ?
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 . . ?
C10 C14 C16 110.6(4) . . ?
C10 C14 C15 113.0(4) . . ?
C16 C14 C15 110.3(5) . . ?
C10 C14 H14 107.6 . . ?
C16 C14 H14 107.6 . . ?
C15 C14 H14 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 119.6(4) . . ?
C22 C17 N2 120.5(4) . . ?
C18 C17 N2 119.8(4) . . ?
C19 C18 C17 119.4(4) . . ?
C19 C18 C23 119.7(4) . . ?
C17 C18 C23 120.9(4) . . ?
C20 C19 C18 120.9(5) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 120.1(5) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 121.2(5) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C17 118.9(5) . . ?
C21 C22 C26 119.0(4) . . ?
C17 C22 C26 122.1(4) . . ?
C25 C23 C24 108.7(6) . . ?
C25 C23 C18 114.2(4) . . ?
C24 C23 C18 110.8(5) . . ?
C25 C23 H23 107.7 . . ?
C24 C23 H23 107.7 . . ?
C18 C23 H23 107.7 . . ?
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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C28 112.3(4) . . ?
C22 C26 C27 110.9(4) . . ?
C28 C26 C27 110.5(5) . . ?
C22 C26 H26 107.7 . . ?
C28 C26 H26 107.7 . . ?
C27 C26 H26 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Al1 174.3(4) . . ?
C29 C30 C31 176.6(5) . . ?
C32 C31 C36 118.1(5) . . ?
C32 C31 C30 121.0(5) . . ?
C36 C31 C30 120.7(5) . . ?
C31 C32 C33 120.9(5) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C34 C33 C32 120.9(6) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 C33 118.3(5) . . ?
C35 C34 C37 120.9(6) . . ?
C33 C34 C37 120.8(6) . . ?
C34 C35 C36 121.5(6) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C31 C36 C35 120.3(6) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 O1 103.7(4) . . ?
C39 C38 H38A 111.0 . . ?
O1 C38 H38A 111.0 . . ?
C39 C38 H38B 111.0 . . ?
O1 C38 H38B 111.0 . . ?
H38A C38 H38B 109.0 . . ?
C40 C39 C38 112.6(6) . . ?
C40 C39 H39A 109.1 . . ?
C38 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
C38 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
C39 C40 C41 108.4(5) . . ?
C39 C40 H40A 110.0 . . ?
C41 C40 H40A 110.0 . . ?
C39 C40 H40B 110.0 . . ?
C41 C40 H40B 110.0 . . ?
H40A C40 H40B 108.4 . . ?
O1 C41 C40 105.1(5) . . ?
O1 C41 H41A 110.7 . . ?
C40 C41 H41A 110.7 . . ?
O1 C41 H41B 110.7 . . ?
C40 C41 H41B 110.7 . . ?
H41A C41 H41B 108.8 . . ?
C42 O2 C42 120.9(15) . 2 ?
C43 C43 C42 117.6(6) 2 . ?
C43 C43 H43A 107.9 2 . ?
C42 C43 H43A 107.9 . . ?
C43 C43 H43B 107.9 2 . ?
C42 C43 H43B 107.9 . . ?
H43A C43 H43B 107.2 . . ?
C43 C42 O2 92.0(10) . . ?
C43 C42 H42A 113.3 . . ?
O2 C42 H42A 113.3 . . ?
C43 C42 H42B 113.3 . . ?
O2 C42 H42B 113.3 . . ?
H42A C42 H42B 110.6 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.077
_chemical_properties_physical    'Air-sensitive, Moisture-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_4a
_database_code_depnum_ccdc_archive 'CCDC 932641'
_audit_update_record             
;
2015-01-19 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H66 Al N2 Na O2'
_chemical_formula_weight         801.04

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'
Al Al 0.0645 0.0514 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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

_cell_length_a                   15.589(8)
_cell_length_b                   15.119(8)
_cell_length_c                   23.000(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.223(7)
_cell_angle_gamma                90.00
_cell_volume                     5178(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1728
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9752
_exptl_absorpt_correction_T_max  0.9793
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 93 4 ' '
2 0.500 0.000 1.000 282 47 ' '
3 0.500 0.500 0.500 282 48 ' '
4 1.000 0.500 0.000 93 4 ' '
_platon_squeeze_details          
;
;
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25343
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.1061
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         25.03
_reflns_number_total             9091
_reflns_number_gt                3810
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          SQUEEZE

_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)+(0.0000P)²+10.3800P] 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         9091
_refine_ls_number_parameters     515
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1772
_refine_ls_R_factor_gt           0.0849
_refine_ls_wR_factor_ref         0.1811
_refine_ls_wR_factor_gt          0.1607
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.004
_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
Al1 Al 0.22928(9) -0.03182(9) 0.25730(6) 0.0448(4) Uani 1 1 d . . .
Na1 Na 0.06076(14) 0.06637(15) 0.15196(10) 0.0866(7) Uani 1 1 d . . .
O1 O 0.0888(3) 0.0622(3) 0.0596(2) 0.1088(15) Uani 1 1 d . . .
O2 O -0.0569(3) 0.1564(3) 0.1438(2) 0.1267(15) Uani 1 1 d . . .
N1 N 0.2994(2) -0.1191(2) 0.23992(17) 0.0458(9) Uani 1 1 d . . .
N2 N 0.2930(2) -0.0365(2) 0.33810(16) 0.0450(9) Uani 1 1 d . . .
C1 C 0.3589(3) -0.1501(3) 0.2964(2) 0.0508(12) Uani 1 1 d . . .
C2 C 0.3558(3) -0.1083(3) 0.3473(2) 0.0494(12) Uani 1 1 d . . .
C3 C 0.4135(3) -0.2336(3) 0.2951(2) 0.0720(16) Uani 1 1 d . . .
H3A H 0.4602 -0.2403 0.3341 0.108 Uiso 1 1 calc R . .
H3B H 0.4414 -0.2290 0.2622 0.108 Uiso 1 1 calc R . .
H3C H 0.3737 -0.2853 0.2880 0.108 Uiso 1 1 calc R . .
C4 C 0.4042(3) -0.1362(3) 0.4111(2) 0.0691(16) Uani 1 1 d . . .
H4A H 0.3610 -0.1610 0.4302 0.104 Uiso 1 1 calc R . .
H4B H 0.4340 -0.0848 0.4345 0.104 Uiso 1 1 calc R . .
H4C H 0.4493 -0.1811 0.4104 0.104 Uiso 1 1 calc R . .
C5 C 0.3153(3) -0.1428(3) 0.1830(2) 0.0492(12) Uani 1 1 d . . .
C6 C 0.3818(3) -0.0982(3) 0.1644(2) 0.0578(13) Uani 1 1 d . . .
C7 C 0.3932(4) -0.1203(4) 0.1079(3) 0.0747(17) Uani 1 1 d . . .
H7 H 0.4379 -0.0906 0.0948 0.090 Uiso 1 1 calc R . .
C8 C 0.3419(5) -0.1834(4) 0.0713(3) 0.0846(19) Uani 1 1 d . . .
H8 H 0.3509 -0.1970 0.0332 0.102 Uiso 1 1 calc R . .
C9 C 0.2777(4) -0.2269(4) 0.0893(2) 0.0755(17) Uani 1 1 d . . .
H9 H 0.2422 -0.2708 0.0636 0.091 Uiso 1 1 calc R . .
C10 C 0.2631(3) -0.2080(3) 0.1455(2) 0.0590(14) Uani 1 1 d . . .
C11 C 0.4416(4) -0.0273(4) 0.2026(3) 0.0718(16) Uani 1 1 d . . .
H11 H 0.4195 -0.0161 0.2386 0.086 Uiso 1 1 calc R . .
C12 C 0.4365(4) 0.0597(4) 0.1689(3) 0.107(2) Uani 1 1 d . . .
H12A H 0.4713 0.1047 0.1968 0.161 Uiso 1 1 calc R . .
H12B H 0.3737 0.0787 0.1536 0.161 Uiso 1 1 calc R . .
H12C H 0.4612 0.0520 0.1347 0.161 Uiso 1 1 calc R . .
C13 C 0.5384(4) -0.0556(5) 0.2266(4) 0.148(3) Uani 1 1 d . . .
H13A H 0.5434 -0.1046 0.2553 0.222 Uiso 1 1 calc R . .
H13B H 0.5748 -0.0057 0.2474 0.222 Uiso 1 1 calc R . .
H13C H 0.5598 -0.0749 0.1927 0.222 Uiso 1 1 calc R . .
C14 C 0.1918(4) -0.2596(3) 0.1631(3) 0.0783(17) Uani 1 1 d . . .
H14 H 0.1891 -0.2362 0.2032 0.094 Uiso 1 1 calc R . .
C15 C 0.2177(5) -0.3586(4) 0.1720(3) 0.129(3) Uani 1 1 d . . .
H15A H 0.2197 -0.3839 0.1332 0.193 Uiso 1 1 calc R . .
H15B H 0.1729 -0.3902 0.1863 0.193 Uiso 1 1 calc R . .
H15C H 0.2768 -0.3643 0.2022 0.193 Uiso 1 1 calc R . .
C16 C 0.0990(4) -0.2476(5) 0.1177(3) 0.117(3) Uani 1 1 d . . .
H16A H 0.0832 -0.1847 0.1145 0.175 Uiso 1 1 calc R . .
H16B H 0.0547 -0.2807 0.1315 0.175 Uiso 1 1 calc R . .
H16C H 0.0995 -0.2697 0.0777 0.175 Uiso 1 1 calc R . .
C17 C 0.3072(3) 0.0298(3) 0.3839(2) 0.0501(12) Uani 1 1 d . . .
C18 C 0.2416(4) 0.0441(3) 0.4139(2) 0.0577(13) Uani 1 1 d . . .
C19 C 0.2546(4) 0.1100(4) 0.4583(2) 0.0728(16) Uani 1 1 d . . .
H19 H 0.2100 0.1201 0.4780 0.087 Uiso 1 1 calc R . .
C20 C 0.3318(4) 0.1605(4) 0.4737(3) 0.0774(17) Uani 1 1 d . . .
H20 H 0.3406 0.2044 0.5044 0.093 Uiso 1 1 calc R . .
C21 C 0.3956(4) 0.1474(3) 0.4446(2) 0.0706(16) Uani 1 1 d . . .
H21 H 0.4486 0.1823 0.4555 0.085 Uiso 1 1 calc R . .
C22 C 0.3842(3) 0.0838(3) 0.3995(2) 0.0565(13) Uani 1 1 d . . .
C23 C 0.1562(4) -0.0102(4) 0.3993(3) 0.0739(16) Uani 1 1 d . . .
H23 H 0.1598 -0.0564 0.3691 0.089 Uiso 1 1 calc R . .
C24 C 0.1467(5) -0.0576(5) 0.4563(3) 0.142(3) Uani 1 1 d . . .
H24A H 0.2010 -0.0922 0.4750 0.213 Uiso 1 1 calc R . .
H24B H 0.0946 -0.0973 0.4446 0.213 Uiso 1 1 calc R . .
H24C H 0.1382 -0.0137 0.4854 0.213 Uiso 1 1 calc R . .
C25 C 0.0730(4) 0.0461(5) 0.3708(3) 0.123(3) Uani 1 1 d . . .
H25A H 0.0644 0.0881 0.4011 0.184 Uiso 1 1 calc R . .
H25B H 0.0202 0.0077 0.3572 0.184 Uiso 1 1 calc R . .
H25C H 0.0810 0.0787 0.3359 0.184 Uiso 1 1 calc R . .
C26 C 0.4559(4) 0.0777(3) 0.3670(2) 0.0666(15) Uani 1 1 d . . .
H26 H 0.4407 0.0262 0.3384 0.080 Uiso 1 1 calc R . .
C27 C 0.4566(4) 0.1609(4) 0.3291(3) 0.0893(19) Uani 1 1 d . . .
H27A H 0.3958 0.1726 0.3026 0.134 Uiso 1 1 calc R . .
H27B H 0.4971 0.1518 0.3041 0.134 Uiso 1 1 calc R . .
H27C H 0.4775 0.2114 0.3563 0.134 Uiso 1 1 calc R . .
C28 C 0.5514(4) 0.0626(4) 0.4105(3) 0.095(2) Uani 1 1 d . . .
H28A H 0.5709 0.1153 0.4357 0.142 Uiso 1 1 calc R . .
H28B H 0.5930 0.0512 0.3866 0.142 Uiso 1 1 calc R . .
H28C H 0.5509 0.0116 0.4367 0.142 Uiso 1 1 calc R . .
C29 C 0.1003(3) -0.0623(3) 0.2319(2) 0.0555(13) Uani 1 1 d . . .
C30 C 0.0219(4) -0.0811(3) 0.2188(2) 0.0588(14) Uani 1 1 d . . .
C31 C -0.0733(3) -0.1058(4) 0.2054(2) 0.0606(14) Uani 1 1 d . . .
C32 C -0.1051(4) -0.1870(4) 0.1789(3) 0.0794(17) Uani 1 1 d . . .
H32 H -0.0652 -0.2269 0.1681 0.095 Uiso 1 1 calc R . .
C33 C -0.1958(4) -0.2101(4) 0.1679(3) 0.0890(19) Uani 1 1 d . . .
H33 H -0.2170 -0.2657 0.1503 0.107 Uiso 1 1 calc R . .
C34 C -0.2526(4) -0.1532(5) 0.1825(3) 0.103(2) Uani 1 1 d . . .
H34 H -0.3142 -0.1686 0.1743 0.123 Uiso 1 1 calc R . .
C35 C -0.2232(4) -0.0750(5) 0.2084(4) 0.123(3) Uani 1 1 d . . .
H35 H -0.2642 -0.0358 0.2186 0.147 Uiso 1 1 calc R . .
C36 C -0.1327(4) -0.0502(4) 0.2206(3) 0.101(2) Uani 1 1 d . . .
H36 H -0.1127 0.0051 0.2394 0.121 Uiso 1 1 calc R . .
C37 C 0.2258(3) 0.0864(3) 0.2202(2) 0.0569(13) Uani 1 1 d . . .
C38 C 0.2228(3) 0.1587(3) 0.1978(2) 0.0621(14) Uani 1 1 d . . .
C39 C 0.2269(4) 0.2448(3) 0.1696(2) 0.0639(15) Uani 1 1 d . . .
C40 C 0.1514(5) 0.2964(4) 0.1501(3) 0.109(2) Uani 1 1 d . . .
H40 H 0.0962 0.2772 0.1554 0.131 Uiso 1 1 calc R . .
C41 C 0.1570(6) 0.3782(5) 0.1221(4) 0.132(3) Uani 1 1 d . . .
H41 H 0.1051 0.4143 0.1083 0.158 Uiso 1 1 calc R . .
C42 C 0.2355(7) 0.4058(5) 0.1145(3) 0.112(3) Uani 1 1 d . . .
H42 H 0.2387 0.4610 0.0955 0.134 Uiso 1 1 calc R . .
C43 C 0.3077(6) 0.3554(4) 0.1338(3) 0.103(2) Uani 1 1 d . . .
H43 H 0.3628 0.3753 0.1286 0.123 Uiso 1 1 calc R . .
C44 C 0.3052(4) 0.2750(4) 0.1612(3) 0.0851(19) Uani 1 1 d . . .
H44 H 0.3581 0.2401 0.1743 0.102 Uiso 1 1 calc R . .
C45 C 0.1628(7) 0.0096(6) 0.0535(4) 0.148(3) Uani 1 1 d . . .
H45A H 0.1412 -0.0464 0.0318 0.177 Uiso 1 1 calc R . .
H45B H 0.2054 -0.0042 0.0938 0.177 Uiso 1 1 calc R . .
C46 C 0.2052(8) 0.0656(8) 0.0180(6) 0.203(5) Uani 1 1 d U . .
H46A H 0.2634 0.0880 0.0445 0.244 Uiso 1 1 calc R . .
H46B H 0.2169 0.0307 -0.0152 0.244 Uiso 1 1 calc R . .
C47 C 0.1495(7) 0.1355(8) -0.0059(5) 0.201(4) Uani 1 1 d . . .
H47A H 0.1324 0.1339 -0.0509 0.242 Uiso 1 1 calc R . .
H47B H 0.1807 0.1921 0.0081 0.242 Uiso 1 1 calc R . .
C48 C 0.0699(7) 0.1281(7) 0.0145(4) 0.201(4) Uani 1 1 d . . .
H48A H 0.0572 0.1852 0.0314 0.242 Uiso 1 1 calc R . .
H48B H 0.0171 0.1114 -0.0198 0.242 Uiso 1 1 calc R . .
C49 C -0.1329(5) 0.1563(5) 0.0924(3) 0.1267(15) Uani 1 1 d U . .
H49A H -0.1499 0.0947 0.0793 0.152 Uiso 1 1 calc R . .
H49B H -0.1195 0.1879 0.0584 0.152 Uiso 1 1 calc R . .
C50 C -0.2065(7) 0.2000(8) 0.1079(5) 0.205(4) Uani 1 1 d . . .
H50A H -0.2246 0.2541 0.0831 0.246 Uiso 1 1 calc R . .
H50B H -0.2591 0.1600 0.0996 0.246 Uiso 1 1 calc R . .
C51 C -0.1783(7) 0.2208(9) 0.1672(5) 0.205(4) Uani 1 1 d . . .
H51A H -0.2063 0.1812 0.1907 0.246 Uiso 1 1 calc R . .
H51B H -0.1946 0.2826 0.1734 0.246 Uiso 1 1 calc R . .
C52 C -0.0805(6) 0.2100(6) 0.1870(4) 0.158(4) Uani 1 1 d . . .
H52A H -0.0508 0.2684 0.1898 0.190 Uiso 1 1 calc R . .
H52B H -0.0609 0.1817 0.2276 0.190 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
Al1 N2 1.831(4) . ?
Al1 N1 1.831(4) . ?
Al1 C37 1.975(5) . ?
Al1 C29 1.975(5) . ?
Al1 Na1 3.348(3) . ?
Na1 O2 2.247(6) . ?
Na1 O1 2.292(5) . ?
Na1 C37 2.605(5) . ?
Na1 C29 2.621(5) . ?
Na1 C38 2.804(6) . ?
Na1 C30 2.873(5) . ?
O1 C48 1.405(9) . ?
O1 C45 1.443(8) . ?
O2 C49 1.404(8) . ?
O2 C52 1.413(8) . ?
N1 C1 1.433(5) . ?
N1 C5 1.449(5) . ?
N2 C17 1.423(5) . ?
N2 C2 1.435(5) . ?
C1 C2 1.342(6) . ?
C1 C3 1.528(6) . ?
C2 C4 1.500(6) . ?
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 C10 1.400(6) . ?
C5 C6 1.406(6) . ?
C6 C7 1.403(7) . ?
C6 C11 1.518(7) . ?
C7 C8 1.363(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.361(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.406(7) . ?
C9 H9 0.9500 . ?
C10 C14 1.508(7) . ?
C11 C13 1.507(7) . ?
C11 C12 1.517(7) . ?
C11 H11 1.0000 . ?
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 C16 1.523(8) . ?
C14 C15 1.548(8) . ?
C14 H14 1.0000 . ?
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 C22 1.407(6) . ?
C17 C18 1.410(6) . ?
C18 C19 1.397(6) . ?
C18 C23 1.515(7) . ?
C19 C20 1.380(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.367(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(6) . ?
C21 H21 0.9500 . ?
C22 C26 1.520(7) . ?
C23 C25 1.528(7) . ?
C23 C24 1.538(8) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.532(7) . ?
C26 C28 1.546(7) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.203(6) . ?
C30 C31 1.471(7) . ?
C31 C36 1.370(7) . ?
C31 C32 1.396(7) . ?
C32 C33 1.405(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.345(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.343(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.405(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.202(6) . ?
C38 C39 1.464(7) . ?
C39 C44 1.370(7) . ?
C39 C40 1.371(7) . ?
C40 C41 1.409(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.351(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.323(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.375(7) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.461(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.374(12) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.456(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.457(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.340(11) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.466(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 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 90.81(17) . . ?
N2 Al1 C37 114.26(19) . . ?
N1 Al1 C37 119.95(19) . . ?
N2 Al1 C29 119.35(19) . . ?
N1 Al1 C29 112.89(19) . . ?
C37 Al1 C29 100.8(2) . . ?
N2 Al1 Na1 145.63(13) . . ?
N1 Al1 Na1 123.55(14) . . ?
C37 Al1 Na1 51.00(15) . . ?
C29 Al1 Na1 51.48(15) . . ?
O2 Na1 O1 108.3(2) . . ?
O2 Na1 C37 128.0(2) . . ?
O1 Na1 C37 97.83(18) . . ?
O2 Na1 C29 121.64(19) . . ?
O1 Na1 C29 124.1(2) . . ?
C37 Na1 C29 71.27(17) . . ?
O2 Na1 C38 110.6(2) . . ?
O1 Na1 C38 87.95(17) . . ?
C37 Na1 C38 25.34(13) . . ?
C29 Na1 C38 96.16(17) . . ?
O2 Na1 C30 102.64(18) . . ?
O1 Na1 C30 127.07(19) . . ?
C37 Na1 C30 95.47(17) . . ?
C29 Na1 C30 24.75(13) . . ?
C38 Na1 C30 119.64(17) . . ?
O2 Na1 Al1 140.85(17) . . ?
O1 Na1 Al1 109.55(16) . . ?
C37 Na1 Al1 36.11(12) . . ?
C29 Na1 Al1 36.13(11) . . ?
C38 Na1 Al1 61.45(12) . . ?
C30 Na1 Al1 60.87(12) . . ?
C48 O1 C45 108.5(6) . . ?
C48 O1 Na1 127.5(6) . . ?
C45 O1 Na1 118.9(5) . . ?
C49 O2 C52 105.2(6) . . ?
C49 O2 Na1 122.3(5) . . ?
C52 O2 Na1 131.6(5) . . ?
C1 N1 C5 120.0(4) . . ?
C1 N1 Al1 107.8(3) . . ?
C5 N1 Al1 130.5(3) . . ?
C17 N2 C2 118.3(4) . . ?
C17 N2 Al1 130.0(3) . . ?
C2 N2 Al1 108.6(3) . . ?
C2 C1 N1 117.1(4) . . ?
C2 C1 C3 124.8(5) . . ?
N1 C1 C3 117.8(4) . . ?
C1 C2 N2 115.3(4) . . ?
C1 C2 C4 125.7(4) . . ?
N2 C2 C4 118.7(4) . . ?
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 . . ?
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 . . ?
C10 C5 C6 119.8(4) . . ?
C10 C5 N1 120.4(4) . . ?
C6 C5 N1 119.7(4) . . ?
C7 C6 C5 118.3(5) . . ?
C7 C6 C11 118.8(5) . . ?
C5 C6 C11 122.9(4) . . ?
C8 C7 C6 121.8(5) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C9 C8 C7 120.0(5) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 121.0(5) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C5 C10 C9 119.1(5) . . ?
C5 C10 C14 122.7(5) . . ?
C9 C10 C14 118.2(5) . . ?
C13 C11 C12 109.1(5) . . ?
C13 C11 C6 112.8(5) . . ?
C12 C11 C6 112.7(5) . . ?
C13 C11 H11 107.3 . . ?
C12 C11 H11 107.3 . . ?
C6 C11 H11 107.3 . . ?
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 . . ?
C10 C14 C16 112.4(5) . . ?
C10 C14 C15 110.6(5) . . ?
C16 C14 C15 111.3(5) . . ?
C10 C14 H14 107.4 . . ?
C16 C14 H14 107.4 . . ?
C15 C14 H14 107.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 118.3(4) . . ?
C22 C17 N2 122.1(4) . . ?
C18 C17 N2 119.6(4) . . ?
C19 C18 C17 119.9(5) . . ?
C19 C18 C23 118.4(5) . . ?
C17 C18 C23 121.7(5) . . ?
C20 C19 C18 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 119.9(5) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 121.1(5) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C17 120.2(5) . . ?
C21 C22 C26 117.4(5) . . ?
C17 C22 C26 122.4(4) . . ?
C18 C23 C25 111.8(5) . . ?
C18 C23 C24 111.4(5) . . ?
C25 C23 C24 110.0(5) . . ?
C18 C23 H23 107.8 . . ?
C25 C23 H23 107.8 . . ?
C24 C23 H23 107.8 . . ?
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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C27 111.1(4) . . ?
C22 C26 C28 113.5(5) . . ?
C27 C26 C28 108.8(5) . . ?
C22 C26 H26 107.8 . . ?
C27 C26 H26 107.8 . . ?
C28 C26 H26 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Al1 177.5(5) . . ?
C30 C29 Na1 89.4(4) . . ?
Al1 C29 Na1 92.39(19) . . ?
C29 C30 C31 177.5(6) . . ?
C29 C30 Na1 65.9(3) . . ?
C31 C30 Na1 116.4(3) . . ?
C36 C31 C32 118.1(5) . . ?
C36 C31 C30 120.5(5) . . ?
C32 C31 C30 121.4(5) . . ?
C31 C32 C33 120.3(6) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 119.9(6) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 120.6(6) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 120.9(7) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 120.1(6) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 Al1 179.2(5) . . ?
C38 C37 Na1 86.6(4) . . ?
Al1 C37 Na1 92.90(19) . . ?
C37 C38 C39 174.9(6) . . ?
C37 C38 Na1 68.0(3) . . ?
C39 C38 Na1 115.4(4) . . ?
C44 C39 C40 118.5(5) . . ?
C44 C39 C38 121.1(5) . . ?
C40 C39 C38 120.4(6) . . ?
C39 C40 C41 119.1(7) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 H40 120.5 . . ?
C42 C41 C40 120.7(7) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C43 C42 C41 119.5(7) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C42 C43 C44 121.7(7) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C39 C44 C43 120.5(6) . . ?
C39 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
O1 C45 C46 104.0(8) . . ?
O1 C45 H45A 111.0 . . ?
C46 C45 H45A 111.0 . . ?
O1 C45 H45B 111.0 . . ?
C46 C45 H45B 111.0 . . ?
H45A C45 H45B 109.0 . . ?
C47 C46 C45 109.4(10) . . ?
C47 C46 H46A 109.8 . . ?
C45 C46 H46A 109.8 . . ?
C47 C46 H46B 109.8 . . ?
C45 C46 H46B 109.8 . . ?
H46A C46 H46B 108.2 . . ?
C46 C47 C48 108.0(9) . . ?
C46 C47 H47A 110.1 . . ?
C48 C47 H47A 110.1 . . ?
C46 C47 H47B 110.1 . . ?
C48 C47 H47B 110.1 . . ?
H47A C47 H47B 108.4 . . ?
O1 C48 C47 106.3(9) . . ?
O1 C48 H48A 110.5 . . ?
C47 C48 H48A 110.5 . . ?
O1 C48 H48B 110.5 . . ?
C47 C48 H48B 110.5 . . ?
H48A C48 H48B 108.7 . . ?
O2 C49 C50 108.8(7) . . ?
O2 C49 H49A 109.9 . . ?
C50 C49 H49A 109.9 . . ?
O2 C49 H49B 109.9 . . ?
C50 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?
C51 C50 C49 108.1(9) . . ?
C51 C50 H50A 110.1 . . ?
C49 C50 H50A 110.1 . . ?
C51 C50 H50B 110.1 . . ?
C49 C50 H50B 110.1 . . ?
H50A C50 H50B 108.4 . . ?
C50 C51 C52 106.8(9) . . ?
C50 C51 H51A 110.4 . . ?
C52 C51 H51A 110.4 . . ?
C50 C51 H51B 110.4 . . ?
C52 C51 H51B 110.4 . . ?
H51A C51 H51B 108.6 . . ?
O2 C52 C51 108.0(7) . . ?
O2 C52 H52A 110.1 . . ?
C51 C52 H52A 110.1 . . ?
O2 C52 H52B 110.1 . . ?
C51 C52 H52B 110.1 . . ?
H52A C52 H52B 108.4 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.052
_chemical_properties_physical    'Air-sensitive, Moisture-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_4b
_database_code_depnum_ccdc_archive 'CCDC 932642'
_audit_update_record             
;
2015-01-19 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H80 Al N2 Na O3'
_chemical_formula_weight         939.24

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'
Al Al 0.0645 0.0514 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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

_cell_length_a                   17.619(4)
_cell_length_b                   15.448(3)
_cell_length_c                   21.942(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.058(3)
_cell_angle_gamma                90.00
_cell_volume                     5610(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            purple-red
_exptl_crystal_size_max          0.25
_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             2032
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9784
_exptl_absorpt_correction_T_max  0.9826
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34447
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.23
_diffrn_reflns_theta_max         25.09
_reflns_number_total             9860
_reflns_number_gt                6700
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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)+(0.0026P)²+6.1994P] 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         9860
_refine_ls_number_parameters     628
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1239
_refine_ls_wR_factor_gt          0.1082
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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
Al1 Al 0.30320(4) 0.34541(5) 0.18948(3) 0.01857(16) Uani 1 1 d . . .
Na1 Na 0.40464(6) 0.49879(6) 0.30190(4) 0.0309(2) Uani 1 1 d . . .
O1 O 0.44617(11) 0.57443(12) 0.22684(9) 0.0405(5) Uani 1 1 d . . .
O2 O 0.51795(12) 0.58065(14) 0.35930(9) 0.0507(6) Uani 1 1 d . . .
O3 O 0.36056(14) 0.47014(15) 0.38833(10) 0.0588(6) Uani 1 1 d . . .
N1 N 0.24248(11) 0.24732(13) 0.18369(8) 0.0214(4) Uani 1 1 d . . .
N2 N 0.29455(11) 0.33299(12) 0.10420(8) 0.0192(4) Uani 1 1 d . . .
C1 C 0.22472(13) 0.21022(16) 0.12046(11) 0.0231(5) Uani 1 1 d . . .
C2 C 0.25179(13) 0.25495(15) 0.07936(10) 0.0209(5) Uani 1 1 d . . .
C3 C 0.18886(16) 0.12114(17) 0.10905(12) 0.0337(6) Uani 1 1 d . . .
H3A H 0.1722 0.1072 0.0627 0.051 Uiso 1 1 calc R . .
H3B H 0.1417 0.1190 0.1231 0.051 Uiso 1 1 calc R . .
H3C H 0.2292 0.0790 0.1339 0.051 Uiso 1 1 calc R . .
C4 C 0.24695(15) 0.22583(17) 0.01286(11) 0.0298(6) Uani 1 1 d . . .
H4A H 0.3015 0.2142 0.0125 0.045 Uiso 1 1 calc R . .
H4B H 0.2218 0.2714 -0.0187 0.045 Uiso 1 1 calc R . .
H4C H 0.2144 0.1729 0.0014 0.045 Uiso 1 1 calc R . .
C5 C 0.19385(14) 0.22532(16) 0.22187(11) 0.0254(6) Uani 1 1 d . . .
C6 C 0.11666(15) 0.26348(19) 0.20851(13) 0.0352(7) Uani 1 1 d . . .
C7 C 0.07378(17) 0.2454(2) 0.24946(15) 0.0533(9) Uani 1 1 d . . .
H7 H 0.0223 0.2713 0.2411 0.064 Uiso 1 1 calc R . .
C8 C 0.10387(19) 0.1910(3) 0.30204(15) 0.0609(10) Uani 1 1 d . . .
H8 H 0.0733 0.1797 0.3294 0.073 Uiso 1 1 calc R . .
C9 C 0.17840(17) 0.1530(2) 0.31469(14) 0.0495(8) Uani 1 1 d . . .
H9 H 0.1990 0.1155 0.3509 0.059 Uiso 1 1 calc R . .
C10 C 0.22402(15) 0.16884(18) 0.27498(12) 0.0315(6) Uani 1 1 d . . .
C11 C 0.08086(16) 0.3229(2) 0.15070(14) 0.0424(7) Uani 1 1 d . . .
H11 H 0.1256 0.3396 0.1348 0.051 Uiso 1 1 calc R . .
C12 C 0.04639(18) 0.4061(2) 0.16762(17) 0.0606(10) Uani 1 1 d . . .
H12A H 0.0002 0.3923 0.1811 0.091 Uiso 1 1 calc R . .
H12B H 0.0287 0.4440 0.1295 0.091 Uiso 1 1 calc R . .
H12C H 0.0880 0.4355 0.2031 0.091 Uiso 1 1 calc R . .
C13 C 0.01656(17) 0.2763(2) 0.09479(14) 0.0505(8) Uani 1 1 d . . .
H13A H 0.0406 0.2254 0.0819 0.076 Uiso 1 1 calc R . .
H13B H -0.0041 0.3157 0.0578 0.076 Uiso 1 1 calc R . .
H13C H -0.0280 0.2580 0.1090 0.076 Uiso 1 1 calc R . .
C14 C 0.30469(15) 0.12361(18) 0.28929(12) 0.0338(6) Uani 1 1 d . . .
H14 H 0.3275 0.1416 0.2553 0.041 Uiso 1 1 calc R . .
C15 C 0.2947(2) 0.0251(2) 0.28565(15) 0.0542(9) Uani 1 1 d . . .
H15A H 0.2768 0.0052 0.3209 0.081 Uiso 1 1 calc R . .
H15B H 0.3465 -0.0020 0.2899 0.081 Uiso 1 1 calc R . .
H15C H 0.2544 0.0091 0.2438 0.081 Uiso 1 1 calc R . .
C16 C 0.36496(16) 0.1502(2) 0.35533(13) 0.0427(7) Uani 1 1 d . . .
H16A H 0.3769 0.2121 0.3549 0.064 Uiso 1 1 calc R . .
H16B H 0.4150 0.1168 0.3643 0.064 Uiso 1 1 calc R . .
H16C H 0.3417 0.1385 0.3892 0.064 Uiso 1 1 calc R . .
C17 C 0.31090(13) 0.39347(15) 0.06142(10) 0.0210(5) Uani 1 1 d . . .
C18 C 0.38665(14) 0.39324(17) 0.05273(11) 0.0260(6) Uani 1 1 d . . .
C19 C 0.40301(16) 0.45626(18) 0.01358(12) 0.0344(6) Uani 1 1 d . . .
H19 H 0.4540 0.4563 0.0078 0.041 Uiso 1 1 calc R . .
C20 C 0.34685(18) 0.51856(19) -0.01703(13) 0.0420(7) Uani 1 1 d . . .
H20 H 0.3593 0.5614 -0.0432 0.050 Uiso 1 1 calc R . .
C21 C 0.27272(18) 0.51807(19) -0.00928(13) 0.0428(7) Uani 1 1 d . . .
H21 H 0.2338 0.5606 -0.0309 0.051 Uiso 1 1 calc R . .
C22 C 0.25310(15) 0.45667(18) 0.02966(11) 0.0308(6) Uani 1 1 d . . .
C23 C 0.45099(14) 0.32744(18) 0.08610(12) 0.0329(6) Uani 1 1 d . . .
H23 H 0.4262 0.2840 0.1074 0.040 Uiso 1 1 calc R . .
C24 C 0.52134(16) 0.3705(2) 0.13937(13) 0.0496(9) Uani 1 1 d . . .
H24A H 0.5481 0.4120 0.1197 0.074 Uiso 1 1 calc R . .
H24B H 0.5602 0.3261 0.1628 0.074 Uiso 1 1 calc R . .
H24C H 0.5007 0.4008 0.1697 0.074 Uiso 1 1 calc R . .
C25 C 0.48233(17) 0.2786(2) 0.03873(14) 0.0449(8) Uani 1 1 d . . .
H25A H 0.4368 0.2517 0.0048 0.067 Uiso 1 1 calc R . .
H25B H 0.5204 0.2336 0.0622 0.067 Uiso 1 1 calc R . .
H25C H 0.5098 0.3191 0.0189 0.067 Uiso 1 1 calc R . .
C26 C 0.17033(16) 0.4597(2) 0.03647(13) 0.0427(8) Uani 1 1 d . . .
H26 H 0.1726 0.4224 0.0743 0.051 Uiso 1 1 calc R . .
C27 C 0.14606(19) 0.5502(2) 0.05035(15) 0.0566(9) Uani 1 1 d . . .
H27A H 0.1895 0.5753 0.0870 0.085 Uiso 1 1 calc R . .
H27B H 0.0965 0.5468 0.0610 0.085 Uiso 1 1 calc R . .
H27C H 0.1366 0.5867 0.0119 0.085 Uiso 1 1 calc R . .
C28 C 0.10551(18) 0.4222(2) -0.02322(17) 0.0644(10) Uani 1 1 d . . .
H28A H 0.0529 0.4247 -0.0172 0.097 Uiso 1 1 calc R . .
H28B H 0.1187 0.3619 -0.0291 0.097 Uiso 1 1 calc R . .
H28C H 0.1033 0.4560 -0.0616 0.097 Uiso 1 1 calc R . .
C29 C 0.26273(13) 0.45589(16) 0.21147(11) 0.0241(5) Uani 1 1 d . . .
C30 C 0.24303(14) 0.52472(17) 0.22820(11) 0.0270(6) Uani 1 1 d . . .
C31 C 0.22397(14) 0.60525(16) 0.25327(11) 0.0264(6) Uani 1 1 d . . .
C32 C 0.15899(15) 0.61121(17) 0.27575(12) 0.0320(6) Uani 1 1 d . . .
H32 H 0.1226 0.5640 0.2698 0.038 Uiso 1 1 calc R . .
C33 C 0.14735(15) 0.68542(17) 0.30663(13) 0.0331(6) Uani 1 1 d . . .
H33 H 0.1034 0.6878 0.3223 0.040 Uiso 1 1 calc R . .
C34 C 0.19775(15) 0.75611(17) 0.31527(12) 0.0312(6) Uani 1 1 d . . .
C35 C 0.25998(16) 0.75148(18) 0.29052(14) 0.0391(7) Uani 1 1 d . . .
H35 H 0.2943 0.8001 0.2945 0.047 Uiso 1 1 calc R . .
C36 C 0.27328(16) 0.67760(18) 0.26015(13) 0.0373(7) Uani 1 1 d . . .
H36 H 0.3167 0.6762 0.2438 0.045 Uiso 1 1 calc R . .
C37 C 0.18638(18) 0.83585(19) 0.35102(15) 0.0464(8) Uani 1 1 d . . .
H37A H 0.1524 0.8776 0.3199 0.070 Uiso 1 1 calc R . .
H37B H 0.2391 0.8620 0.3741 0.070 Uiso 1 1 calc R . .
H37C H 0.1602 0.8197 0.3822 0.070 Uiso 1 1 calc R . .
C38 C 0.41323(14) 0.34208(16) 0.25596(11) 0.0229(5) Uani 1 1 d . . .
C39 C 0.47941(14) 0.34074(16) 0.29729(11) 0.0241(5) Uani 1 1 d . . .
C40 C 0.55976(14) 0.33451(16) 0.34560(11) 0.0264(6) Uani 1 1 d . . .
C41 C 0.57100(16) 0.30308(18) 0.40776(12) 0.0369(7) Uani 1 1 d . . .
H41 H 0.5256 0.2866 0.4190 0.044 Uiso 1 1 calc R . .
C42 C 0.64814(17) 0.2958(2) 0.45308(13) 0.0434(8) Uani 1 1 d . . .
H42 H 0.6548 0.2737 0.4950 0.052 Uiso 1 1 calc R . .
C43 C 0.71574(16) 0.32001(19) 0.43864(13) 0.0410(7) Uani 1 1 d . . .
C44 C 0.70429(15) 0.35240(19) 0.37703(13) 0.0392(7) Uani 1 1 d . . .
H44 H 0.7497 0.3701 0.3662 0.047 Uiso 1 1 calc R . .
C45 C 0.62741(15) 0.35929(18) 0.33112(12) 0.0338(6) Uani 1 1 d . . .
H45 H 0.6210 0.3813 0.2892 0.041 Uiso 1 1 calc R . .
C46 C 0.80003(17) 0.3107(2) 0.48826(15) 0.0602(10) Uani 1 1 d . . .
H46A H 0.8213 0.2531 0.4844 0.090 Uiso 1 1 calc R . .
H46B H 0.7978 0.3180 0.5320 0.090 Uiso 1 1 calc R . .
H46C H 0.8354 0.3550 0.4804 0.090 Uiso 1 1 calc R . .
C47 C 0.40154(18) 0.5917(2) 0.16026(13) 0.0429(7) Uani 1 1 d . . .
H47A H 0.3732 0.6470 0.1566 0.064 Uiso 1 1 calc R . .
H47B H 0.3621 0.5453 0.1427 0.064 Uiso 1 1 calc R . .
H47C H 0.4387 0.5945 0.1357 0.064 Uiso 1 1 calc R . .
C48 C 0.50344(17) 0.63953(19) 0.25613(14) 0.0434(7) Uani 1 1 d . . .
H48A H 0.4754 0.6917 0.2638 0.052 Uiso 1 1 calc R . .
H48B H 0.5331 0.6556 0.2268 0.052 Uiso 1 1 calc R . .
C49 C 0.56116(17) 0.6077(2) 0.31864(15) 0.0474(8) Uani 1 1 d . . .
H49A H 0.5926 0.5586 0.3107 0.057 Uiso 1 1 calc R . .
H49B H 0.5994 0.6544 0.3402 0.057 Uiso 1 1 calc R . .
C50 C 0.5704(2) 0.5537(2) 0.42190(15) 0.0669(11) Uani 1 1 d . . .
H50A H 0.6067 0.5082 0.4169 0.100 Uiso 1 1 calc R . .
H50B H 0.5381 0.5311 0.4469 0.100 Uiso 1 1 calc R . .
H50C H 0.6024 0.6032 0.4448 0.100 Uiso 1 1 calc R . .
C51 C 0.3246(2) 0.5361(2) 0.41856(14) 0.0555(9) Uani 1 1 d . . .
H51A H 0.3112 0.5891 0.3916 0.067 Uiso 1 1 calc R . .
H51B H 0.3623 0.5515 0.4623 0.067 Uiso 1 1 calc R . .
C52 C 0.2493(2) 0.4946(2) 0.42283(15) 0.0610(10) Uani 1 1 d . . .
H52A H 0.2034 0.5357 0.4088 0.073 Uiso 1 1 calc R . .
H52B H 0.2577 0.4762 0.4679 0.073 Uiso 1 1 calc R . .
C53 C 0.2329(2) 0.4169(2) 0.37780(15) 0.0608(10) Uani 1 1 d . . .
H53A H 0.2048 0.3703 0.3926 0.073 Uiso 1 1 calc R . .
H53B H 0.2006 0.4331 0.3327 0.073 Uiso 1 1 calc R . .
C54 C 0.3171(2) 0.3908(2) 0.38364(15) 0.0555(9) Uani 1 1 d . . .
H54A H 0.3418 0.3548 0.4228 0.067 Uiso 1 1 calc R . .
H54B H 0.3168 0.3574 0.3451 0.067 Uiso 1 1 calc R . .
C55 C 0.0668(3) 0.7543(3) 0.1171(2) 0.0926(14) Uani 1 1 d . . .
H55A H 0.1254 0.7525 0.1267 0.139 Uiso 1 1 calc R . .
H55B H 0.0392 0.7301 0.0738 0.139 Uiso 1 1 calc R . .
H55C H 0.0530 0.7202 0.1495 0.139 Uiso 1 1 calc R . .
C56 C 0.0407(2) 0.8458(3) 0.11904(17) 0.0654(10) Uani 1 1 d . . .
C57 C 0.0726(3) 0.8945(3) 0.17238(18) 0.0885(14) Uani 1 1 d . . .
H57 H 0.1127 0.8706 0.2094 0.106 Uiso 1 1 calc R . .
C58 C 0.0470(3) 0.9815(4) 0.1741(2) 0.1013(16) Uani 1 1 d . . .
H58 H 0.0689 1.0148 0.2126 0.122 Uiso 1 1 calc R . .
C59 C -0.0080(3) 1.0164(3) 0.1216(3) 0.0925(15) Uani 1 1 d . . .
H59 H -0.0249 1.0749 0.1208 0.111 Uiso 1 1 calc R . .
C60 C -0.0393(3) 0.9614(4) 0.0675(2) 0.122(2) Uani 1 1 d . . .
H60 H -0.0792 0.9837 0.0296 0.146 Uiso 1 1 calc R . .
C61 C -0.0156(3) 0.8794(4) 0.0669(2) 0.0990(16) Uani 1 1 d . . .
H61 H -0.0389 0.8448 0.0293 0.119 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
Al1 N1 1.834(2) . ?
Al1 N2 1.8346(19) . ?
Al1 C29 1.972(3) . ?
Al1 C38 1.987(2) . ?
Al1 Na1 3.4452(12) . ?
Na1 O3 2.325(2) . ?
Na1 O1 2.332(2) . ?
Na1 O2 2.334(2) . ?
Na1 C38 2.647(3) . ?
Na1 C29 2.688(2) . ?
Na1 C30 2.779(3) . ?
Na1 C39 2.793(3) . ?
O1 C48 1.413(3) . ?
O1 C47 1.427(3) . ?
O2 C49 1.420(4) . ?
O2 C50 1.430(3) . ?
O3 C54 1.431(4) . ?
O3 C51 1.472(4) . ?
N1 C5 1.430(3) . ?
N1 C1 1.433(3) . ?
N2 C17 1.422(3) . ?
N2 C2 1.427(3) . ?
C1 C2 1.347(3) . ?
C1 C3 1.499(3) . ?
C2 C4 1.501(3) . ?
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 C10 1.406(3) . ?
C5 C6 1.418(3) . ?
C6 C7 1.386(4) . ?
C6 C11 1.517(4) . ?
C7 C8 1.378(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.377(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(4) . ?
C9 H9 0.9500 . ?
C10 C14 1.517(4) . ?
C11 C12 1.521(4) . ?
C11 C13 1.534(4) . ?
C11 H11 1.0000 . ?
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 C16 1.530(4) . ?
C14 C15 1.531(4) . ?
C14 H14 1.0000 . ?
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 C22 1.410(3) . ?
C17 C18 1.411(3) . ?
C18 C19 1.392(3) . ?
C18 C23 1.512(3) . ?
C19 C20 1.379(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.374(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(4) . ?
C21 H21 0.9500 . ?
C22 C26 1.517(4) . ?
C23 C25 1.533(4) . ?
C23 C24 1.533(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.522(4) . ?
C26 C28 1.526(4) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.214(3) . ?
C30 C31 1.446(3) . ?
C31 C36 1.392(4) . ?
C31 C32 1.396(3) . ?
C32 C33 1.382(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(4) . ?
C34 C37 1.510(4) . ?
C35 C36 1.381(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.207(3) . ?
C39 C40 1.452(3) . ?
C40 C45 1.388(4) . ?
C40 C41 1.396(3) . ?
C41 C42 1.386(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(4) . ?
C43 C46 1.517(3) . ?
C44 C45 1.387(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.483(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.505(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.518(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.499(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.491(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C61 1.335(5) . ?
C56 C57 1.342(5) . ?
C57 C58 1.422(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.338(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.409(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.336(7) . ?
C60 H60 0.9500 . ?
C61 H61 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
N1 Al1 N2 90.03(9) . . ?
N1 Al1 C29 118.73(10) . . ?
N2 Al1 C29 115.43(9) . . ?
N1 Al1 C38 115.37(10) . . ?
N2 Al1 C38 117.69(9) . . ?
C29 Al1 C38 100.74(10) . . ?
N1 Al1 Na1 139.90(7) . . ?
N2 Al1 Na1 130.05(7) . . ?
C29 Al1 Na1 51.10(7) . . ?
C38 Al1 Na1 49.93(7) . . ?
O3 Na1 O1 160.87(9) . . ?
O3 Na1 O2 97.25(9) . . ?
O1 Na1 O2 72.07(7) . . ?
O3 Na1 C38 102.43(8) . . ?
O1 Na1 C38 96.69(8) . . ?
O2 Na1 C38 123.44(8) . . ?
O3 Na1 C29 93.95(9) . . ?
O1 Na1 C29 92.29(7) . . ?
O2 Na1 C29 159.88(8) . . ?
C38 Na1 C29 69.73(8) . . ?
O3 Na1 C30 86.55(8) . . ?
O1 Na1 C30 91.37(8) . . ?
O2 Na1 C30 138.77(9) . . ?
C38 Na1 C30 95.23(8) . . ?
C29 Na1 C30 25.58(7) . . ?
O3 Na1 C39 99.02(8) . . ?
O1 Na1 C39 98.41(8) . . ?
O2 Na1 C39 99.58(8) . . ?
C38 Na1 C39 25.46(7) . . ?
C29 Na1 C39 95.09(8) . . ?
C30 Na1 C39 120.45(8) . . ?
O3 Na1 Al1 102.51(7) . . ?
O1 Na1 Al1 92.88(6) . . ?
O2 Na1 Al1 153.74(7) . . ?
C38 Na1 Al1 35.07(5) . . ?
C29 Na1 Al1 34.82(6) . . ?
C30 Na1 Al1 60.40(6) . . ?
C39 Na1 Al1 60.54(5) . . ?
C48 O1 C47 112.9(2) . . ?
C48 O1 Na1 112.54(16) . . ?
C47 O1 Na1 128.34(16) . . ?
C49 O2 C50 112.3(2) . . ?
C49 O2 Na1 111.36(16) . . ?
C50 O2 Na1 120.80(19) . . ?
C54 O3 C51 108.8(2) . . ?
C54 O3 Na1 115.16(17) . . ?
C51 O3 Na1 123.46(19) . . ?
C5 N1 C1 119.78(19) . . ?
C5 N1 Al1 127.48(16) . . ?
C1 N1 Al1 109.02(15) . . ?
C17 N2 C2 120.18(18) . . ?
C17 N2 Al1 129.78(15) . . ?
C2 N2 Al1 109.04(14) . . ?
C2 C1 N1 115.7(2) . . ?
C2 C1 C3 125.8(2) . . ?
N1 C1 C3 117.9(2) . . ?
C1 C2 N2 116.1(2) . . ?
C1 C2 C4 125.6(2) . . ?
N2 C2 C4 118.1(2) . . ?
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 . . ?
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 . . ?
C10 C5 C6 119.5(2) . . ?
C10 C5 N1 120.1(2) . . ?
C6 C5 N1 120.3(2) . . ?
C7 C6 C5 118.7(2) . . ?
C7 C6 C11 120.1(2) . . ?
C5 C6 C11 121.3(2) . . ?
C8 C7 C6 121.8(3) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.9(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C5 119.4(2) . . ?
C9 C10 C14 119.3(2) . . ?
C5 C10 C14 121.2(2) . . ?
C6 C11 C12 113.2(3) . . ?
C6 C11 C13 111.5(3) . . ?
C12 C11 C13 110.1(2) . . ?
C6 C11 H11 107.2 . . ?
C12 C11 H11 107.2 . . ?
C13 C11 H11 107.2 . . ?
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 . . ?
C10 C14 C16 111.7(2) . . ?
C10 C14 C15 111.4(2) . . ?
C16 C14 C15 110.2(2) . . ?
C10 C14 H14 107.8 . . ?
C16 C14 H14 107.8 . . ?
C15 C14 H14 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 119.4(2) . . ?
C22 C17 N2 120.4(2) . . ?
C18 C17 N2 120.2(2) . . ?
C19 C18 C17 119.1(2) . . ?
C19 C18 C23 119.3(2) . . ?
C17 C18 C23 121.5(2) . . ?
C20 C19 C18 121.5(3) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C21 C20 C19 119.3(3) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 121.6(3) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C17 118.9(2) . . ?
C21 C22 C26 119.1(2) . . ?
C17 C22 C26 121.9(2) . . ?
C18 C23 C25 112.8(2) . . ?
C18 C23 C24 110.7(2) . . ?
C25 C23 C24 110.2(2) . . ?
C18 C23 H23 107.6 . . ?
C25 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C27 113.2(3) . . ?
C22 C26 C28 111.4(2) . . ?
C27 C26 C28 110.0(2) . . ?
C22 C26 H26 107.3 . . ?
C27 C26 H26 107.3 . . ?
C28 C26 H26 107.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Al1 175.5(2) . . ?
C30 C29 Na1 81.43(16) . . ?
Al1 C29 Na1 94.08(9) . . ?
C29 C30 C31 175.4(3) . . ?
C29 C30 Na1 72.99(15) . . ?
C31 C30 Na1 103.17(15) . . ?
C36 C31 C32 117.8(2) . . ?
C36 C31 C30 121.0(2) . . ?
C32 C31 C30 121.1(2) . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 121.8(2) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 117.7(2) . . ?
C33 C34 C37 121.6(2) . . ?
C35 C34 C37 120.7(2) . . ?
C36 C35 C34 121.4(3) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C31 120.9(3) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 Al1 178.6(2) . . ?
C39 C38 Na1 84.04(17) . . ?
Al1 C38 Na1 94.99(9) . . ?
C38 C39 C40 176.8(3) . . ?
C38 C39 Na1 70.50(16) . . ?
C40 C39 Na1 112.68(16) . . ?
C45 C40 C41 118.3(2) . . ?
C45 C40 C39 120.9(2) . . ?
C41 C40 C39 120.8(2) . . ?
C42 C41 C40 120.3(3) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C43 C42 C41 121.5(3) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C44 118.1(2) . . ?
C42 C43 C46 121.1(3) . . ?
C44 C43 C46 120.8(3) . . ?
C45 C44 C43 120.9(3) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C40 120.9(3) . . ?
C44 C45 H45 119.5 . . ?
C40 C45 H45 119.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O1 C47 H47A 109.5 . . ?
O1 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O1 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O1 C48 C49 109.9(2) . . ?
O1 C48 H48A 109.7 . . ?
C49 C48 H48A 109.7 . . ?
O1 C48 H48B 109.7 . . ?
C49 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
O2 C49 C48 109.5(2) . . ?
O2 C49 H49A 109.8 . . ?
C48 C49 H49A 109.8 . . ?
O2 C49 H49B 109.8 . . ?
C48 C49 H49B 109.8 . . ?
H49A C49 H49B 108.2 . . ?
O2 C50 H50A 109.5 . . ?
O2 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O2 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O3 C51 C52 105.0(3) . . ?
O3 C51 H51A 110.8 . . ?
C52 C51 H51A 110.8 . . ?
O3 C51 H51B 110.8 . . ?
C52 C51 H51B 110.8 . . ?
H51A C51 H51B 108.8 . . ?
C51 C52 C53 105.7(3) . . ?
C51 C52 H52A 110.6 . . ?
C53 C52 H52A 110.6 . . ?
C51 C52 H52B 110.6 . . ?
C53 C52 H52B 110.6 . . ?
H52A C52 H52B 108.7 . . ?
C54 C53 C52 101.3(3) . . ?
C54 C53 H53A 111.5 . . ?
C52 C53 H53A 111.5 . . ?
C54 C53 H53B 111.5 . . ?
C52 C53 H53B 111.5 . . ?
H53A C53 H53B 109.3 . . ?
O3 C54 C53 105.4(3) . . ?
O3 C54 H54A 110.7 . . ?
C53 C54 H54A 110.7 . . ?
O3 C54 H54B 110.7 . . ?
C53 C54 H54B 110.7 . . ?
H54A C54 H54B 108.8 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C61 C56 C57 119.6(5) . . ?
C61 C56 C55 119.3(4) . . ?
C57 C56 C55 121.1(4) . . ?
C56 C57 C58 120.8(4) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C59 C58 C57 120.0(5) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 116.2(5) . . ?
C58 C59 H59 121.9 . . ?
C60 C59 H59 121.9 . . ?
C61 C60 C59 123.1(5) . . ?
C61 C60 H60 118.4 . . ?
C59 C60 H60 118.4 . . ?
C56 C61 C60 120.3(5) . . ?
C56 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.09
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.048
_chemical_properties_physical    'Air-sensitive, Moisture-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_4c
_database_code_depnum_ccdc_archive 'CCDC 932643'
_audit_update_record             
;
2015-01-19 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C99 H160 Al2 N4 Na2 O6 Si4'
_chemical_formula_weight         1714.61

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'
Al Al 0.0645 0.0514 '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'
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'

_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                   12.6090(17)
_cell_length_b                   19.913(3)
_cell_length_c                   21.881(3)
_cell_angle_alpha                79.478(2)
_cell_angle_beta                 86.486(2)
_cell_angle_gamma                89.329(2)
_cell_volume                     5391.4(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1868
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9688
_exptl_absorpt_correction_T_max  0.9749
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35871
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_sigmaI/netI    0.1044
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.27
_diffrn_reflns_theta_max         25.05
_reflns_number_total             18471
_reflns_number_gt                10463
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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)+(0.0500P)²+6.0000P] 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         18471
_refine_ls_number_parameters     1079
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.1736
_refine_ls_wR_factor_gt          0.1402
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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
Si1 Si 0.84777(9) 0.83637(6) 0.18968(5) 0.0398(3) Uani 1 1 d . . .
Si2 Si 0.65320(11) 0.72042(6) 0.53458(5) 0.0431(3) Uani 1 1 d . . .
Si3 Si 1.17736(10) 0.39422(6) -0.00729(5) 0.0430(3) Uani 1 1 d . . .
Si4 Si 1.08731(11) 0.12330(6) 0.30487(6) 0.0497(3) Uani 1 1 d . . .
Al2 Al 0.94533(9) 0.34560(5) 0.19091(5) 0.0250(3) Uani 1 1 d . . .
Al1 Al 0.50786(8) 0.78099(5) 0.32208(5) 0.0236(2) Uani 1 1 d . . .
Na1 Na 0.76833(12) 0.76409(7) 0.36830(7) 0.0369(4) Uani 1 1 d . . .
Na2 Na 1.16607(13) 0.25358(8) 0.15664(7) 0.0448(4) Uani 1 1 d . . .
O1 O 0.7956(3) 0.87147(15) 0.39564(16) 0.0621(9) Uani 1 1 d . . .
O2 O 0.9450(2) 0.72847(14) 0.36075(14) 0.0472(7) Uani 1 1 d . . .
O3 O 0.7768(2) 0.64210(13) 0.37920(13) 0.0437(7) Uani 1 1 d . . .
O4 O 1.0968(3) 0.16481(17) 0.11428(18) 0.0768(11) Uani 1 1 d . . .
O5 O 1.2787(2) 0.29535(16) 0.22547(15) 0.0550(8) Uani 1 1 d . . .
O6 O 1.3411(3) 0.25442(16) 0.11479(16) 0.0622(9) Uani 1 1 d . . .
N1 N 0.4089(2) 0.84970(13) 0.31154(13) 0.0253(7) Uani 1 1 d . . .
N2 N 0.4121(2) 0.72389(13) 0.29856(13) 0.0244(7) Uani 1 1 d . . .
N3 N 0.9195(2) 0.41773(14) 0.23107(13) 0.0256(7) Uani 1 1 d . . .
N4 N 0.8044(2) 0.34235(14) 0.17628(13) 0.0274(7) Uani 1 1 d . . .
C1 C 0.3158(3) 0.82670(18) 0.28856(16) 0.0286(8) Uani 1 1 d . . .
C2 C 0.3182(3) 0.76077(17) 0.28045(16) 0.0264(8) Uani 1 1 d . . .
C3 C 0.2290(3) 0.87763(19) 0.27016(19) 0.0417(10) Uani 1 1 d . . .
H3A H 0.1673 0.8539 0.2591 0.063 Uiso 1 1 calc R . .
H3B H 0.2548 0.9116 0.2343 0.063 Uiso 1 1 calc R . .
H3C H 0.2084 0.9005 0.3051 0.063 Uiso 1 1 calc R . .
C4 C 0.2337(3) 0.72577(19) 0.25220(18) 0.0365(9) Uani 1 1 d . . .
H4A H 0.1708 0.7552 0.2471 0.055 Uiso 1 1 calc R . .
H4B H 0.2146 0.6824 0.2796 0.055 Uiso 1 1 calc R . .
H4C H 0.2607 0.7169 0.2115 0.055 Uiso 1 1 calc R . .
C5 C 0.4132(3) 0.91359(17) 0.33215(18) 0.0308(9) Uani 1 1 d . . .
C6 C 0.4602(3) 0.96987(18) 0.2918(2) 0.0409(10) Uani 1 1 d . . .
C7 C 0.4758(4) 1.0300(2) 0.3151(3) 0.0563(13) Uani 1 1 d . . .
H7 H 0.5093 1.0681 0.2888 0.068 Uiso 1 1 calc R . .
C8 C 0.4435(4) 1.0347(2) 0.3751(3) 0.0622(14) Uani 1 1 d . . .
H8 H 0.4557 1.0755 0.3904 0.075 Uiso 1 1 calc R . .
C9 C 0.3937(4) 0.9806(2) 0.4131(2) 0.0568(13) Uani 1 1 d . . .
H9 H 0.3700 0.9847 0.4543 0.068 Uiso 1 1 calc R . .
C10 C 0.3771(3) 0.91946(19) 0.39260(19) 0.0411(10) Uani 1 1 d . . .
C11 C 0.4905(4) 0.9679(2) 0.2236(2) 0.0556(13) Uani 1 1 d . . .
H11 H 0.4736 0.9212 0.2162 0.067 Uiso 1 1 calc R . .
C12 C 0.6091(4) 0.9802(2) 0.2076(3) 0.0784(18) Uani 1 1 d . . .
H12A H 0.6277 1.0260 0.2139 0.118 Uiso 1 1 calc R . .
H12B H 0.6258 0.9764 0.1641 0.118 Uiso 1 1 calc R . .
H12C H 0.6499 0.9461 0.2347 0.118 Uiso 1 1 calc R . .
C13 C 0.4250(5) 1.0193(2) 0.1804(2) 0.0761(17) Uani 1 1 d . . .
H13A H 0.3491 1.0106 0.1911 0.114 Uiso 1 1 calc R . .
H13B H 0.4416 1.0143 0.1371 0.114 Uiso 1 1 calc R . .
H13C H 0.4422 1.0657 0.1854 0.114 Uiso 1 1 calc R . .
C14 C 0.3193(4) 0.8615(2) 0.4364(2) 0.0566(13) Uani 1 1 d . . .
H14 H 0.3239 0.8202 0.4164 0.068 Uiso 1 1 calc R . .
C15 C 0.2018(4) 0.8780(3) 0.4472(2) 0.0745(16) Uani 1 1 d . . .
H15A H 0.1950 0.9193 0.4656 0.112 Uiso 1 1 calc R . .
H15B H 0.1670 0.8397 0.4755 0.112 Uiso 1 1 calc R . .
H15C H 0.1680 0.8857 0.4073 0.112 Uiso 1 1 calc R . .
C16 C 0.3678(5) 0.8432(3) 0.4995(2) 0.0854(19) Uani 1 1 d . . .
H16A H 0.4443 0.8354 0.4933 0.128 Uiso 1 1 calc R . .
H16B H 0.3341 0.8017 0.5234 0.128 Uiso 1 1 calc R . .
H16C H 0.3563 0.8809 0.5225 0.128 Uiso 1 1 calc R . .
C17 C 0.4203(3) 0.65284(17) 0.29455(16) 0.0261(8) Uani 1 1 d . . .
C18 C 0.4011(3) 0.60314(17) 0.34860(17) 0.0305(9) Uani 1 1 d . . .
C19 C 0.4094(3) 0.53483(19) 0.3437(2) 0.0417(10) Uani 1 1 d . . .
H19 H 0.3950 0.5010 0.3798 0.050 Uiso 1 1 calc R . .
C20 C 0.4377(4) 0.5148(2) 0.2887(2) 0.0494(12) Uani 1 1 d . . .
H20 H 0.4423 0.4676 0.2868 0.059 Uiso 1 1 calc R . .
C21 C 0.4594(3) 0.5625(2) 0.2363(2) 0.0419(10) Uani 1 1 d . . .
H21 H 0.4798 0.5482 0.1982 0.050 Uiso 1 1 calc R . .
C22 C 0.4520(3) 0.63224(18) 0.23816(18) 0.0331(9) Uani 1 1 d . . .
C23 C 0.3716(3) 0.62347(18) 0.41089(17) 0.0347(9) Uani 1 1 d . . .
H23 H 0.4164 0.6639 0.4131 0.042 Uiso 1 1 calc R . .
C24 C 0.2571(4) 0.6462(2) 0.4172(2) 0.0543(12) Uani 1 1 d . . .
H24A H 0.2431 0.6833 0.3826 0.081 Uiso 1 1 calc R . .
H24B H 0.2442 0.6622 0.4567 0.081 Uiso 1 1 calc R . .
H24C H 0.2100 0.6076 0.4163 0.081 Uiso 1 1 calc R . .
C25 C 0.3958(4) 0.5687(2) 0.46702(19) 0.0592(14) Uani 1 1 d . . .
H25A H 0.3944 0.5893 0.5045 0.089 Uiso 1 1 calc R . .
H25B H 0.4664 0.5493 0.4600 0.089 Uiso 1 1 calc R . .
H25C H 0.3423 0.5325 0.4725 0.089 Uiso 1 1 calc R . .
C26 C 0.4827(3) 0.6837(2) 0.17911(17) 0.0384(10) Uani 1 1 d . . .
H26 H 0.4659 0.7305 0.1877 0.046 Uiso 1 1 calc R . .
C27 C 0.6024(4) 0.6804(2) 0.1632(2) 0.0549(13) Uani 1 1 d . . .
H27A H 0.6411 0.6889 0.1986 0.082 Uiso 1 1 calc R . .
H27B H 0.6218 0.7151 0.1265 0.082 Uiso 1 1 calc R . .
H27C H 0.6209 0.6350 0.1545 0.082 Uiso 1 1 calc R . .
C28 C 0.4208(4) 0.6734(2) 0.1235(2) 0.0622(14) Uani 1 1 d . . .
H28A H 0.4383 0.7101 0.0881 0.093 Uiso 1 1 calc R . .
H28B H 0.3444 0.6740 0.1347 0.093 Uiso 1 1 calc R . .
H28C H 0.4402 0.6293 0.1121 0.093 Uiso 1 1 calc R . .
C29 C 0.6434(3) 0.79701(17) 0.27101(17) 0.0277(8) Uani 1 1 d . . .
C30 C 0.7275(3) 0.81068(18) 0.24058(17) 0.0311(9) Uani 1 1 d . . .
C31 C 0.8093(4) 0.8693(3) 0.1092(2) 0.0670(15) Uani 1 1 d . . .
H31A H 0.7700 0.8339 0.0942 0.101 Uiso 1 1 calc R . .
H31B H 0.8733 0.8815 0.0819 0.101 Uiso 1 1 calc R . .
H31C H 0.7643 0.9097 0.1089 0.101 Uiso 1 1 calc R . .
C32 C 0.9164(4) 0.9038(2) 0.2211(2) 0.0675(15) Uani 1 1 d . . .
H32A H 0.8710 0.9444 0.2183 0.101 Uiso 1 1 calc R . .
H32B H 0.9836 0.9157 0.1967 0.101 Uiso 1 1 calc R . .
H32C H 0.9308 0.8868 0.2647 0.101 Uiso 1 1 calc R . .
C33 C 0.9361(4) 0.7613(2) 0.1895(2) 0.0585(13) Uani 1 1 d . . .
H33A H 0.9590 0.7450 0.2317 0.088 Uiso 1 1 calc R . .
H33B H 0.9985 0.7744 0.1611 0.088 Uiso 1 1 calc R . .
H33C H 0.8976 0.7249 0.1757 0.088 Uiso 1 1 calc R . .
C34 C 0.5622(3) 0.75741(17) 0.40669(18) 0.0289(9) Uani 1 1 d . . .
C35 C 0.6012(3) 0.74384(18) 0.45669(18) 0.0328(9) Uani 1 1 d . . .
C36 C 0.6366(4) 0.7930(2) 0.5766(2) 0.0586(13) Uani 1 1 d . . .
H36A H 0.6768 0.8324 0.5536 0.088 Uiso 1 1 calc R . .
H36B H 0.6631 0.7799 0.6183 0.088 Uiso 1 1 calc R . .
H36C H 0.5612 0.8050 0.5802 0.088 Uiso 1 1 calc R . .
C37 C 0.7952(5) 0.6992(4) 0.5252(3) 0.105(2) Uani 1 1 d . . .
H37A H 0.8037 0.6625 0.5010 0.157 Uiso 1 1 calc R . .
H37B H 0.8233 0.6843 0.5662 0.157 Uiso 1 1 calc R . .
H37C H 0.8342 0.7397 0.5032 0.157 Uiso 1 1 calc R . .
C38 C 0.5756(6) 0.6470(3) 0.5771(2) 0.108(3) Uani 1 1 d . . .
H38A H 0.5016 0.6610 0.5837 0.163 Uiso 1 1 calc R . .
H38B H 0.6055 0.6307 0.6174 0.163 Uiso 1 1 calc R . .
H38C H 0.5783 0.6102 0.5527 0.163 Uiso 1 1 calc R . .
C39 C 0.7111(5) 0.9192(3) 0.3805(3) 0.101(2) Uani 1 1 d . . .
H39A H 0.7159 0.9375 0.3352 0.121 Uiso 1 1 calc R . .
H39B H 0.6419 0.8957 0.3912 0.121 Uiso 1 1 calc R . .
C40 C 0.7172(6) 0.9714(3) 0.4125(4) 0.124(3) Uani 1 1 d . . .
H40A H 0.6540 0.9709 0.4417 0.149 Uiso 1 1 calc R . .
H40B H 0.7187 1.0156 0.3831 0.149 Uiso 1 1 calc R . .
C41 C 0.8133(5) 0.9639(3) 0.4470(3) 0.0817(18) Uani 1 1 d . . .
H41A H 0.7956 0.9557 0.4925 0.098 Uiso 1 1 calc R . .
H41B H 0.8584 1.0051 0.4356 0.098 Uiso 1 1 calc R . .
C42 C 0.8684(4) 0.9025(2) 0.4276(3) 0.0689(15) Uani 1 1 d . . .
H42A H 0.9326 0.9169 0.4003 0.083 Uiso 1 1 calc R . .
H42B H 0.8900 0.8701 0.4647 0.083 Uiso 1 1 calc R . .
C43 C 0.6867(4) 0.6038(2) 0.3681(2) 0.0580(13) Uani 1 1 d . . .
H43A H 0.6757 0.6121 0.3234 0.087 Uiso 1 1 calc R . .
H43B H 0.6234 0.6180 0.3907 0.087 Uiso 1 1 calc R . .
H43C H 0.6994 0.5550 0.3825 0.087 Uiso 1 1 calc R . .
C44 C 0.8713(3) 0.6229(2) 0.3487(2) 0.0501(12) Uani 1 1 d . . .
H44A H 0.8689 0.6378 0.3031 0.060 Uiso 1 1 calc R . .
H44B H 0.8797 0.5726 0.3578 0.060 Uiso 1 1 calc R . .
C45 C 0.9620(4) 0.6560(2) 0.3720(2) 0.0514(12) Uani 1 1 d . . .
H45A H 0.9670 0.6389 0.4171 0.062 Uiso 1 1 calc R . .
H45B H 1.0293 0.6452 0.3501 0.062 Uiso 1 1 calc R . .
C46 C 1.0290(3) 0.7643(2) 0.3820(2) 0.0549(13) Uani 1 1 d . . .
H46A H 1.0367 0.7469 0.4264 0.082 Uiso 1 1 calc R . .
H46B H 1.0123 0.8132 0.3757 0.082 Uiso 1 1 calc R . .
H46C H 1.0956 0.7573 0.3584 0.082 Uiso 1 1 calc R . .
C47 C 0.8106(3) 0.43680(17) 0.22610(16) 0.0269(8) Uani 1 1 d . . .
C48 C 0.7503(3) 0.39782(17) 0.19726(16) 0.0279(8) Uani 1 1 d . . .
C49 C 0.7746(3) 0.5033(2) 0.2430(2) 0.0439(11) Uani 1 1 d . . .
H49A H 0.7977 0.5409 0.2096 0.066 Uiso 1 1 calc R . .
H49B H 0.8057 0.5089 0.2818 0.066 Uiso 1 1 calc R . .
H49C H 0.6970 0.5035 0.2489 0.066 Uiso 1 1 calc R . .
C50 C 0.6390(3) 0.4148(2) 0.1795(2) 0.0429(10) Uani 1 1 d . . .
H50A H 0.6022 0.4375 0.2109 0.064 Uiso 1 1 calc R . .
H50B H 0.6012 0.3728 0.1771 0.064 Uiso 1 1 calc R . .
H50C H 0.6407 0.4454 0.1389 0.064 Uiso 1 1 calc R . .
C51 C 0.9777(3) 0.43961(17) 0.27743(16) 0.0267(8) Uani 1 1 d . . .
C52 C 0.9581(3) 0.41106(18) 0.34100(17) 0.0337(9) Uani 1 1 d . . .
C53 C 1.0197(4) 0.4327(2) 0.3848(2) 0.0463(11) Uani 1 1 d . . .
H53 H 1.0053 0.4150 0.4278 0.056 Uiso 1 1 calc R . .
C54 C 1.1010(4) 0.4790(2) 0.3668(2) 0.0481(11) Uani 1 1 d . . .
H54 H 1.1433 0.4921 0.3971 0.058 Uiso 1 1 calc R . .
C55 C 1.1206(3) 0.50637(19) 0.3046(2) 0.0414(10) Uani 1 1 d . . .
H55 H 1.1765 0.5385 0.2925 0.050 Uiso 1 1 calc R . .
C56 C 1.0599(3) 0.48788(17) 0.25919(18) 0.0323(9) Uani 1 1 d . . .
C57 C 0.8726(3) 0.3575(2) 0.36224(18) 0.0428(11) Uani 1 1 d . . .
H57 H 0.8464 0.3433 0.3243 0.051 Uiso 1 1 calc R . .
C58 C 0.9160(4) 0.2942(2) 0.4029(2) 0.0616(14) Uani 1 1 d . . .
H58A H 0.9782 0.2774 0.3812 0.092 Uiso 1 1 calc R . .
H58B H 0.8611 0.2587 0.4116 0.092 Uiso 1 1 calc R . .
H58C H 0.9365 0.3058 0.4422 0.092 Uiso 1 1 calc R . .
C59 C 0.7778(4) 0.3864(3) 0.3965(2) 0.0726(16) Uani 1 1 d . . .
H59A H 0.8029 0.4058 0.4311 0.109 Uiso 1 1 calc R . .
H59B H 0.7269 0.3497 0.4128 0.109 Uiso 1 1 calc R . .
H59C H 0.7432 0.4222 0.3676 0.109 Uiso 1 1 calc R . .
C60 C 1.0805(3) 0.52256(18) 0.19174(18) 0.0368(10) Uani 1 1 d . . .
H60 H 1.0334 0.5004 0.1661 0.044 Uiso 1 1 calc R . .
C61 C 1.0492(4) 0.5972(2) 0.1840(2) 0.0630(14) Uani 1 1 d . . .
H61A H 0.9758 0.6009 0.2006 0.095 Uiso 1 1 calc R . .
H61B H 1.0549 0.6179 0.1397 0.095 Uiso 1 1 calc R . .
H61C H 1.0967 0.6210 0.2067 0.095 Uiso 1 1 calc R . .
C62 C 1.1952(4) 0.5147(3) 0.1668(2) 0.0774(17) Uani 1 1 d . . .
H62A H 1.2435 0.5363 0.1909 0.116 Uiso 1 1 calc R . .
H62B H 1.2030 0.5368 0.1229 0.116 Uiso 1 1 calc R . .
H62C H 1.2126 0.4661 0.1706 0.116 Uiso 1 1 calc R . .
C63 C 0.7477(3) 0.28711(17) 0.15966(17) 0.0269(8) Uani 1 1 d . . .
C64 C 0.7111(3) 0.23232(19) 0.20607(18) 0.0361(10) Uani 1 1 d . . .
C65 C 0.6663(3) 0.17621(19) 0.1876(2) 0.0430(11) Uani 1 1 d . . .
H65 H 0.6412 0.1390 0.2184 0.052 Uiso 1 1 calc R . .
C66 C 0.6574(3) 0.1732(2) 0.1260(2) 0.0447(11) Uani 1 1 d . . .
H66 H 0.6278 0.1339 0.1147 0.054 Uiso 1 1 calc R . .
C67 C 0.6912(3) 0.2271(2) 0.08073(19) 0.0388(10) Uani 1 1 d . . .
H67 H 0.6841 0.2251 0.0381 0.047 Uiso 1 1 calc R . .
C68 C 0.7359(3) 0.28499(19) 0.09687(17) 0.0333(9) Uani 1 1 d . . .
C69 C 0.7198(4) 0.2327(2) 0.27475(18) 0.0482(12) Uani 1 1 d . . .
H69 H 0.7767 0.2661 0.2781 0.058 Uiso 1 1 calc R . .
C70 C 0.6173(5) 0.2579(3) 0.3034(2) 0.0808(18) Uani 1 1 d . . .
H70A H 0.6016 0.3042 0.2816 0.121 Uiso 1 1 calc R . .
H70B H 0.6254 0.2586 0.3475 0.121 Uiso 1 1 calc R . .
H70C H 0.5589 0.2273 0.2994 0.121 Uiso 1 1 calc R . .
C71 C 0.7510(4) 0.1646(2) 0.3127(2) 0.0626(14) Uani 1 1 d . . .
H71A H 0.6912 0.1328 0.3172 0.094 Uiso 1 1 calc R . .
H71B H 0.7699 0.1712 0.3540 0.094 Uiso 1 1 calc R . .
H71C H 0.8122 0.1459 0.2916 0.094 Uiso 1 1 calc R . .
C72 C 0.7670(4) 0.3450(2) 0.04608(19) 0.0540(13) Uani 1 1 d . . .
H72 H 0.8022 0.3795 0.0661 0.065 Uiso 1 1 calc R . .
C73 C 0.8459(4) 0.3256(3) -0.0031(2) 0.0808(18) Uani 1 1 d . . .
H73A H 0.9086 0.3046 0.0169 0.121 Uiso 1 1 calc R . .
H73B H 0.8672 0.3666 -0.0332 0.121 Uiso 1 1 calc R . .
H73C H 0.8127 0.2931 -0.0247 0.121 Uiso 1 1 calc R . .
C74 C 0.6690(5) 0.3790(2) 0.0160(2) 0.0718(16) Uani 1 1 d . . .
H74A H 0.6333 0.3467 -0.0047 0.108 Uiso 1 1 calc R . .
H74B H 0.6907 0.4194 -0.0147 0.108 Uiso 1 1 calc R . .
H74C H 0.6202 0.3926 0.0482 0.108 Uiso 1 1 calc R . .
C75 C 1.0473(3) 0.36181(17) 0.11748(17) 0.0303(9) Uani 1 1 d . . .
C76 C 1.1053(3) 0.37260(18) 0.06975(18) 0.0355(9) Uani 1 1 d . . .
C77 C 1.1148(4) 0.4715(2) -0.0519(2) 0.0599(14) Uani 1 1 d . . .
H77A H 1.0421 0.4608 -0.0603 0.090 Uiso 1 1 calc R . .
H77B H 1.1561 0.4863 -0.0914 0.090 Uiso 1 1 calc R . .
H77C H 1.1134 0.5083 -0.0276 0.090 Uiso 1 1 calc R . .
C78 C 1.3199(4) 0.4108(3) 0.0018(2) 0.0626(14) Uani 1 1 d . . .
H78A H 1.3256 0.4466 0.0267 0.094 Uiso 1 1 calc R . .
H78B H 1.3560 0.4256 -0.0394 0.094 Uiso 1 1 calc R . .
H78C H 1.3531 0.3688 0.0228 0.094 Uiso 1 1 calc R . .
C79 C 1.1634(4) 0.3195(2) -0.0466(2) 0.0643(14) Uani 1 1 d . . .
H79A H 1.1961 0.2793 -0.0223 0.096 Uiso 1 1 calc R . .
H79B H 1.1988 0.3295 -0.0884 0.096 Uiso 1 1 calc R . .
H79C H 1.0878 0.3106 -0.0499 0.096 Uiso 1 1 calc R . .
C80 C 0.9998(3) 0.25912(19) 0.23862(17) 0.0313(9) Uani 1 1 d . . .
C81 C 1.0341(3) 0.20507(19) 0.26499(18) 0.0359(9) Uani 1 1 d . . .
C82 C 1.0734(6) 0.1213(3) 0.3899(2) 0.096(2) Uani 1 1 d . . .
H82A H 1.1115 0.1601 0.3999 0.144 Uiso 1 1 calc R . .
H82B H 1.1033 0.0786 0.4117 0.144 Uiso 1 1 calc R . .
H82C H 0.9980 0.1241 0.4030 0.144 Uiso 1 1 calc R . .
C83 C 1.0148(5) 0.0509(2) 0.2842(3) 0.0830(18) Uani 1 1 d . . .
H83A H 0.9405 0.0517 0.3000 0.125 Uiso 1 1 calc R . .
H83B H 1.0477 0.0078 0.3028 0.125 Uiso 1 1 calc R . .
H83C H 1.0179 0.0549 0.2388 0.125 Uiso 1 1 calc R . .
C84 C 1.2292(4) 0.1183(3) 0.2789(3) 0.091(2) Uani 1 1 d . . .
H84A H 1.2355 0.1197 0.2338 0.136 Uiso 1 1 calc R . .
H84B H 1.2596 0.0754 0.3002 0.136 Uiso 1 1 calc R . .
H84C H 1.2677 0.1569 0.2889 0.136 Uiso 1 1 calc R . .
C85 C 0.9847(6) 0.1714(3) 0.1053(4) 0.108(2) Uani 1 1 d . . .
H85A H 0.9454 0.1744 0.1453 0.130 Uiso 1 1 calc R . .
H85B H 0.9710 0.2137 0.0752 0.130 Uiso 1 1 calc R . .
C86 C 0.9505(7) 0.1157(4) 0.0831(5) 0.155(3) Uani 1 1 d . . .
H86A H 0.9205 0.1310 0.0421 0.187 Uiso 1 1 calc R . .
H86B H 0.8937 0.0921 0.1121 0.187 Uiso 1 1 calc R . .
C87 C 1.0369(7) 0.0694(4) 0.0770(5) 0.155(3) Uani 1 1 d . . .
H87A H 1.0434 0.0588 0.0344 0.187 Uiso 1 1 calc R . .
H87B H 1.0264 0.0263 0.1073 0.187 Uiso 1 1 calc R . .
C88 C 1.1347(6) 0.1067(3) 0.0900(3) 0.102(2) Uani 1 1 d . . .
H88A H 1.1771 0.0768 0.1207 0.123 Uiso 1 1 calc R . .
H88B H 1.1798 0.1210 0.0513 0.123 Uiso 1 1 calc R . .
C89 C 1.2409(4) 0.3337(2) 0.2712(2) 0.0608(13) Uani 1 1 d . . .
H89A H 1.2981 0.3390 0.2982 0.091 Uiso 1 1 calc R . .
H89B H 1.1811 0.3096 0.2962 0.091 Uiso 1 1 calc R . .
H89C H 1.2173 0.3788 0.2506 0.091 Uiso 1 1 calc R . .
C90 C 1.3702(4) 0.3213(3) 0.1911(3) 0.0817(18) Uani 1 1 d . . .
H90A H 1.4228 0.3323 0.2197 0.098 Uiso 1 1 calc R . .
H90B H 1.3530 0.3640 0.1626 0.098 Uiso 1 1 calc R . .
C91 C 1.4168(4) 0.2716(3) 0.1547(3) 0.0835(18) Uani 1 1 d . . .
H91A H 1.4807 0.2915 0.1297 0.100 Uiso 1 1 calc R . .
H91B H 1.4385 0.2299 0.1832 0.100 Uiso 1 1 calc R . .
C92 C 1.3861(4) 0.2150(3) 0.0718(3) 0.0731(16) Uani 1 1 d . . .
H92A H 1.4449 0.2403 0.0469 0.110 Uiso 1 1 calc R . .
H92B H 1.3317 0.2058 0.0443 0.110 Uiso 1 1 calc R . .
H92C H 1.4127 0.1717 0.0946 0.110 Uiso 1 1 calc R . .
C93 C 0.2991(12) 0.8811(4) 0.0768(4) 0.159(5) Uani 1 1 d G . .
C94 C 0.1878(8) 0.8801(6) 0.0871(6) 0.202(6) Uani 1 1 d . . .
H94A H 0.1614 0.8339 0.0880 0.302 Uiso 1 1 calc R . .
H94B H 0.1561 0.9119 0.0535 0.302 Uiso 1 1 calc R . .
H94C H 0.1684 0.8941 0.1270 0.302 Uiso 1 1 calc R . .
C95 C 0.3686(6) 0.8587(3) 0.1141(2) 0.102(2) Uani 1 1 d G . .
H95 H 0.3476 0.8367 0.1552 0.123 Uiso 1 1 calc R . .
C96 C 0.4760(5) 0.8657(2) 0.0957(3) 0.127(3) Uani 1 1 d G . .
H96 H 0.5279 0.8470 0.1238 0.152 Uiso 1 1 calc R . .
C97 C 0.5076(5) 0.8999(3) 0.0364(3) 0.162(5) Uani 1 1 d G . .
H97 H 0.5810 0.9047 0.0238 0.195 Uiso 1 1 calc R . .
C98 C 0.4317(6) 0.9272(2) -0.00471(18) 0.179(6) Uani 1 1 d G . .
H98 H 0.4533 0.9506 -0.0453 0.215 Uiso 1 1 calc R . .
C99 C 0.3243(6) 0.9202(3) 0.0136(3) 0.154(5) Uani 1 1 d G . .
H99 H 0.2705 0.9394 -0.0128 0.185 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
Si1 C30 1.845(4) . ?
Si1 C33 1.854(4) . ?
Si1 C31 1.856(5) . ?
Si1 C32 1.860(5) . ?
Si2 C38 1.840(5) . ?
Si2 C35 1.842(4) . ?
Si2 C37 1.843(6) . ?
Si2 C36 1.853(4) . ?
Si3 C76 1.846(4) . ?
Si3 C78 1.859(5) . ?
Si3 C77 1.861(5) . ?
Si3 C79 1.865(5) . ?
Si4 C81 1.841(4) . ?
Si4 C82 1.850(5) . ?
Si4 C84 1.852(6) . ?
Si4 C83 1.855(5) . ?
Al2 N4 1.829(3) . ?
Al2 N3 1.832(3) . ?
Al2 C75 1.977(4) . ?
Al2 C80 1.982(4) . ?
Al2 Na2 3.4341(19) . ?
Al1 N2 1.827(3) . ?
Al1 N1 1.834(3) . ?
Al1 C29 1.980(4) . ?
Al1 C34 1.987(4) . ?
Al1 Na1 3.4900(19) . ?
Na1 O2 2.335(3) . ?
Na1 O1 2.358(3) . ?
Na1 O3 2.399(3) . ?
Na1 C34 2.680(4) . ?
Na1 C29 2.706(4) . ?
Na1 C35 2.753(4) . ?
Na1 C30 2.856(4) . ?
Na2 O6 2.337(3) . ?
Na2 O4 2.341(4) . ?
Na2 O5 2.392(3) . ?
Na2 C75 2.651(4) . ?
Na2 C80 2.689(4) . ?
Na2 C81 2.836(4) . ?
Na2 C76 2.883(4) . ?
Na2 C90 3.115(6) . ?
O1 C42 1.401(5) . ?
O1 C39 1.432(6) . ?
O2 C46 1.430(5) . ?
O2 C45 1.434(5) . ?
O3 C44 1.413(5) . ?
O3 C43 1.434(5) . ?
O4 C88 1.425(6) . ?
O4 C85 1.439(7) . ?
O5 C90 1.389(6) . ?
O5 C89 1.421(5) . ?
O6 C91 1.417(6) . ?
O6 C92 1.420(5) . ?
N1 C1 1.418(4) . ?
N1 C5 1.428(4) . ?
N2 C2 1.424(4) . ?
N2 C17 1.436(4) . ?
N3 C51 1.420(4) . ?
N3 C47 1.426(4) . ?
N4 C48 1.423(4) . ?
N4 C63 1.432(4) . ?
C1 C2 1.356(5) . ?
C1 C3 1.506(5) . ?
C2 C4 1.503(5) . ?
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 C10 1.397(5) . ?
C5 C6 1.406(5) . ?
C6 C7 1.405(6) . ?
C6 C11 1.524(6) . ?
C7 C8 1.371(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.368(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(6) . ?
C9 H9 0.9500 . ?
C10 C14 1.520(6) . ?
C11 C12 1.527(7) . ?
C11 C13 1.531(6) . ?
C11 H11 1.0000 . ?
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 C16 1.527(7) . ?
C14 C15 1.527(7) . ?
C14 H14 1.0000 . ?
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 C22 1.404(5) . ?
C17 C18 1.407(5) . ?
C18 C19 1.386(5) . ?
C18 C23 1.515(5) . ?
C19 C20 1.362(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.365(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.398(5) . ?
C21 H21 0.9500 . ?
C22 C26 1.528(5) . ?
C23 C24 1.513(6) . ?
C23 C25 1.530(5) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.531(6) . ?
C26 C28 1.531(6) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.223(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
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 C35 1.211(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.360(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.458(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.513(7) . ?
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 C45 1.487(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.353(5) . ?
C47 C49 1.496(5) . ?
C48 C50 1.497(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C56 1.410(5) . ?
C51 C52 1.411(5) . ?
C52 C53 1.399(5) . ?
C52 C57 1.516(5) . ?
C53 C54 1.377(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.379(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.394(5) . ?
C55 H55 0.9500 . ?
C56 C60 1.519(5) . ?
C57 C58 1.520(6) . ?
C57 C59 1.535(6) . ?
C57 H57 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.515(5) . ?
C60 C62 1.531(6) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C68 1.399(5) . ?
C63 C64 1.408(5) . ?
C64 C65 1.393(5) . ?
C64 C69 1.515(5) . ?
C65 C66 1.370(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.373(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.400(5) . ?
C67 H67 0.9500 . ?
C68 C72 1.513(5) . ?
C69 C71 1.516(6) . ?
C69 C70 1.521(7) . ?
C69 H69 1.0000 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.519(7) . ?
C72 C74 1.528(7) . ?
C72 H72 1.0000 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.224(5) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.213(5) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.372(8) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.436(10) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.515(9) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C91 1.475(7) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.408(14) . ?
C93 C95 1.256(10) . ?
C93 C99 1.476(10) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.3900 . ?
C95 H95 0.9500 . ?
C96 C97 1.3900 . ?
C96 H96 0.9500 . ?
C97 C98 1.3900 . ?
C97 H97 0.9500 . ?
C98 C99 1.3900 . ?
C98 H98 0.9500 . ?
C99 H99 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
C30 Si1 C33 109.41(19) . . ?
C30 Si1 C31 109.5(2) . . ?
C33 Si1 C31 109.3(2) . . ?
C30 Si1 C32 108.0(2) . . ?
C33 Si1 C32 110.1(2) . . ?
C31 Si1 C32 110.6(2) . . ?
C38 Si2 C35 107.5(2) . . ?
C38 Si2 C37 111.7(3) . . ?
C35 Si2 C37 108.4(2) . . ?
C38 Si2 C36 109.4(3) . . ?
C35 Si2 C36 109.80(19) . . ?
C37 Si2 C36 109.9(3) . . ?
C76 Si3 C78 110.3(2) . . ?
C76 Si3 C77 108.4(2) . . ?
C78 Si3 C77 110.2(2) . . ?
C76 Si3 C79 106.79(19) . . ?
C78 Si3 C79 110.5(2) . . ?
C77 Si3 C79 110.6(2) . . ?
C81 Si4 C82 108.5(2) . . ?
C81 Si4 C84 108.1(2) . . ?
C82 Si4 C84 110.3(3) . . ?
C81 Si4 C83 110.3(2) . . ?
C82 Si4 C83 110.5(3) . . ?
C84 Si4 C83 109.1(3) . . ?
N4 Al2 N3 90.15(13) . . ?
N4 Al2 C75 117.16(15) . . ?
N3 Al2 C75 116.48(14) . . ?
N4 Al2 C80 113.52(15) . . ?
N3 Al2 C80 118.77(15) . . ?
C75 Al2 C80 101.66(15) . . ?
N4 Al2 Na2 134.58(10) . . ?
N3 Al2 Na2 135.26(11) . . ?
C75 Al2 Na2 50.30(11) . . ?
C80 Al2 Na2 51.42(11) . . ?
N2 Al1 N1 89.26(13) . . ?
N2 Al1 C29 117.10(14) . . ?
N1 Al1 C29 116.98(14) . . ?
N2 Al1 C34 118.77(14) . . ?
N1 Al1 C34 115.61(14) . . ?
C29 Al1 C34 100.32(15) . . ?
N2 Al1 Na1 134.88(10) . . ?
N1 Al1 Na1 135.85(10) . . ?
C29 Al1 Na1 50.56(11) . . ?
C34 Al1 Na1 49.83(11) . . ?
O2 Na1 O1 98.98(12) . . ?
O2 Na1 O3 69.82(10) . . ?
O1 Na1 O3 156.46(13) . . ?
O2 Na1 C34 157.49(12) . . ?
O1 Na1 C34 94.60(12) . . ?
O3 Na1 C34 90.83(11) . . ?
O2 Na1 C29 124.86(12) . . ?
O1 Na1 C29 101.88(12) . . ?
O3 Na1 C29 101.44(11) . . ?
C34 Na1 C29 68.87(12) . . ?
O2 Na1 C35 136.64(12) . . ?
O1 Na1 C35 88.32(12) . . ?
O3 Na1 C35 86.70(11) . . ?
C34 Na1 C35 25.72(10) . . ?
C29 Na1 C35 94.57(12) . . ?
O2 Na1 C30 101.74(12) . . ?
O1 Na1 C30 98.04(12) . . ?
O3 Na1 C30 104.42(11) . . ?
C34 Na1 C30 93.98(12) . . ?
C29 Na1 C30 25.23(10) . . ?
C35 Na1 C30 119.58(12) . . ?
O2 Na1 Al1 154.17(9) . . ?
O1 Na1 Al1 101.19(9) . . ?
O3 Na1 Al1 96.23(8) . . ?
C34 Na1 Al1 34.51(9) . . ?
C29 Na1 Al1 34.40(8) . . ?
C35 Na1 Al1 60.22(9) . . ?
C30 Na1 Al1 59.60(8) . . ?
O6 Na2 O4 99.88(14) . . ?
O6 Na2 O5 71.43(12) . . ?
O4 Na2 O5 151.73(14) . . ?
O6 Na2 C75 117.12(13) . . ?
O4 Na2 C75 105.47(13) . . ?
O5 Na2 C75 102.31(12) . . ?
O6 Na2 C80 160.40(14) . . ?
O4 Na2 C80 95.09(14) . . ?
O5 Na2 C80 89.43(12) . . ?
C75 Na2 C80 70.17(12) . . ?
O6 Na2 C81 143.17(14) . . ?
O4 Na2 C81 86.77(13) . . ?
O5 Na2 C81 85.61(12) . . ?
C75 Na2 C81 95.29(12) . . ?
C80 Na2 C81 25.18(10) . . ?
O6 Na2 C76 93.97(12) . . ?
O4 Na2 C76 102.04(13) . . ?
O5 Na2 C76 105.32(12) . . ?
C75 Na2 C76 25.11(10) . . ?
C80 Na2 C76 95.20(12) . . ?
C81 Na2 C76 120.22(12) . . ?
O6 Na2 C90 48.91(13) . . ?
O4 Na2 C90 146.15(15) . . ?
O5 Na2 C90 25.10(12) . . ?
C75 Na2 C90 101.68(15) . . ?
C80 Na2 C90 113.06(14) . . ?
C81 Na2 C90 110.58(14) . . ?
C76 Na2 C90 94.03(15) . . ?
O6 Na2 Al2 147.94(10) . . ?
O4 Na2 Al2 103.65(11) . . ?
O5 Na2 Al2 96.07(9) . . ?
C75 Na2 Al2 35.01(8) . . ?
C80 Na2 Al2 35.19(8) . . ?
C81 Na2 Al2 60.36(9) . . ?
C76 Na2 Al2 60.11(9) . . ?
C90 Na2 Al2 110.18(11) . . ?
C42 O1 C39 107.4(4) . . ?
C42 O1 Na1 138.4(3) . . ?
C39 O1 Na1 114.0(3) . . ?
C46 O2 C45 112.1(3) . . ?
C46 O2 Na1 121.8(2) . . ?
C45 O2 Na1 115.9(2) . . ?
C44 O3 C43 112.2(3) . . ?
C44 O3 Na1 110.0(2) . . ?
C43 O3 Na1 120.8(3) . . ?
C88 O4 C85 108.0(4) . . ?
C88 O4 Na2 138.3(4) . . ?
C85 O4 Na2 113.5(3) . . ?
C90 O5 C89 114.5(4) . . ?
C90 O5 Na2 108.0(3) . . ?
C89 O5 Na2 123.5(3) . . ?
C91 O6 C92 112.3(4) . . ?
C91 O6 Na2 113.7(3) . . ?
C92 O6 Na2 128.1(3) . . ?
C1 N1 C5 122.3(3) . . ?
C1 N1 Al1 110.0(2) . . ?
C5 N1 Al1 127.0(2) . . ?
C2 N2 C17 119.7(3) . . ?
C2 N2 Al1 109.8(2) . . ?
C17 N2 Al1 130.5(2) . . ?
C51 N3 C47 119.1(3) . . ?
C51 N3 Al2 129.2(2) . . ?
C47 N3 Al2 108.6(2) . . ?
C48 N4 C63 121.5(3) . . ?
C48 N4 Al2 109.4(2) . . ?
C63 N4 Al2 127.8(2) . . ?
C2 C1 N1 115.2(3) . . ?
C2 C1 C3 126.0(3) . . ?
N1 C1 C3 118.5(3) . . ?
C1 C2 N2 115.4(3) . . ?
C1 C2 C4 125.7(3) . . ?
N2 C2 C4 118.9(3) . . ?
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 . . ?
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 . . ?
C10 C5 C6 120.2(3) . . ?
C10 C5 N1 120.8(3) . . ?
C6 C5 N1 118.9(3) . . ?
C7 C6 C5 118.3(4) . . ?
C7 C6 C11 119.8(4) . . ?
C5 C6 C11 121.8(4) . . ?
C8 C7 C6 121.1(4) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C9 C8 C7 119.9(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 121.4(5) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C5 118.9(4) . . ?
C9 C10 C14 119.0(4) . . ?
C5 C10 C14 122.0(3) . . ?
C6 C11 C12 112.0(4) . . ?
C6 C11 C13 111.1(4) . . ?
C12 C11 C13 110.4(4) . . ?
C6 C11 H11 107.7 . . ?
C12 C11 H11 107.7 . . ?
C13 C11 H11 107.7 . . ?
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 . . ?
C10 C14 C16 113.2(5) . . ?
C10 C14 C15 111.6(4) . . ?
C16 C14 C15 108.6(4) . . ?
C10 C14 H14 107.8 . . ?
C16 C14 H14 107.8 . . ?
C15 C14 H14 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 119.5(3) . . ?
C22 C17 N2 121.0(3) . . ?
C18 C17 N2 119.4(3) . . ?
C19 C18 C17 118.5(4) . . ?
C19 C18 C23 120.4(3) . . ?
C17 C18 C23 121.0(3) . . ?
C20 C19 C18 121.9(4) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C19 C20 C21 120.1(4) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.7(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 119.2(3) . . ?
C21 C22 C26 118.8(3) . . ?
C17 C22 C26 122.0(3) . . ?
C24 C23 C18 113.1(3) . . ?
C24 C23 C25 109.6(3) . . ?
C18 C23 C25 114.0(3) . . ?
C24 C23 H23 106.6 . . ?
C18 C23 H23 106.6 . . ?
C25 C23 H23 106.6 . . ?
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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C27 110.1(3) . . ?
C22 C26 C28 112.7(3) . . ?
C27 C26 C28 110.3(3) . . ?
C22 C26 H26 107.9 . . ?
C27 C26 H26 107.9 . . ?
C28 C26 H26 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Al1 176.1(3) . . ?
C30 C29 Na1 84.2(3) . . ?
Al1 C29 Na1 95.03(14) . . ?
C29 C30 Si1 175.0(3) . . ?
C29 C30 Na1 70.5(2) . . ?
Si1 C30 Na1 114.03(17) . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 Al1 176.2(3) . . ?
C35 C34 Na1 80.5(3) . . ?
Al1 C34 Na1 95.67(14) . . ?
C34 C35 Si2 176.6(4) . . ?
C34 C35 Na1 73.7(2) . . ?
Si2 C35 Na1 109.32(18) . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2 C38 H38A 109.5 . . ?
Si2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 O1 110.2(5) . . ?
C40 C39 H39A 109.6 . . ?
O1 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
O1 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C39 C40 C41 109.4(5) . . ?
C39 C40 H40A 109.8 . . ?
C41 C40 H40A 109.8 . . ?
C39 C40 H40B 109.8 . . ?
C41 C40 H40B 109.8 . . ?
H40A C40 H40B 108.2 . . ?
C40 C41 C42 103.9(4) . . ?
C40 C41 H41A 111.0 . . ?
C42 C41 H41A 111.0 . . ?
C40 C41 H41B 111.0 . . ?
C42 C41 H41B 111.0 . . ?
H41A C41 H41B 109.0 . . ?
O1 C42 C41 107.0(4) . . ?
O1 C42 H42A 110.3 . . ?
C41 C42 H42A 110.3 . . ?
O1 C42 H42B 110.3 . . ?
C41 C42 H42B 110.3 . . ?
H42A C42 H42B 108.6 . . ?
O3 C43 H43A 109.5 . . ?
O3 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O3 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O3 C44 C45 108.0(3) . . ?
O3 C44 H44A 110.1 . . ?
C45 C44 H44A 110.1 . . ?
O3 C44 H44B 110.1 . . ?
C45 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
O2 C45 C44 108.6(3) . . ?
O2 C45 H45A 110.0 . . ?
C44 C45 H45A 110.0 . . ?
O2 C45 H45B 110.0 . . ?
C44 C45 H45B 110.0 . . ?
H45A C45 H45B 108.3 . . ?
O2 C46 H46A 109.5 . . ?
O2 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O2 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 N3 116.4(3) . . ?
C48 C47 C49 123.9(4) . . ?
N3 C47 C49 119.0(3) . . ?
C47 C48 N4 115.2(3) . . ?
C47 C48 C50 124.5(3) . . ?
N4 C48 C50 119.8(3) . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C56 C51 C52 119.8(3) . . ?
C56 C51 N3 119.3(3) . . ?
C52 C51 N3 120.8(3) . . ?
C53 C52 C51 118.8(4) . . ?
C53 C52 C57 119.9(3) . . ?
C51 C52 C57 121.3(3) . . ?
C54 C53 C52 121.4(4) . . ?
C54 C53 H53 119.3 . . ?
C52 C53 H53 119.3 . . ?
C53 C54 C55 119.7(4) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C54 C55 C56 121.3(4) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
C55 C56 C51 119.1(3) . . ?
C55 C56 C60 119.2(3) . . ?
C51 C56 C60 121.6(3) . . ?
C52 C57 C58 111.8(4) . . ?
C52 C57 C59 111.4(4) . . ?
C58 C57 C59 110.3(4) . . ?
C52 C57 H57 107.8 . . ?
C58 C57 H57 107.8 . . ?
C59 C57 H57 107.8 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C56 110.0(3) . . ?
C61 C60 C62 110.9(4) . . ?
C56 C60 C62 113.3(4) . . ?
C61 C60 H60 107.5 . . ?
C56 C60 H60 107.5 . . ?
C62 C60 H60 107.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C68 C63 C64 119.9(3) . . ?
C68 C63 N4 119.8(3) . . ?
C64 C63 N4 120.0(3) . . ?
C65 C64 C63 118.3(4) . . ?
C65 C64 C69 119.6(3) . . ?
C63 C64 C69 122.1(3) . . ?
C66 C65 C64 121.8(4) . . ?
C66 C65 H65 119.1 . . ?
C64 C65 H65 119.1 . . ?
C65 C66 C67 120.0(4) . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 C68 120.5(4) . . ?
C66 C67 H67 119.8 . . ?
C68 C67 H67 119.8 . . ?
C63 C68 C67 119.4(3) . . ?
C63 C68 C72 121.4(3) . . ?
C67 C68 C72 119.2(4) . . ?
C64 C69 C71 114.5(4) . . ?
C64 C69 C70 111.1(4) . . ?
C71 C69 C70 109.7(4) . . ?
C64 C69 H69 107.1 . . ?
C71 C69 H69 107.1 . . ?
C70 C69 H69 107.1 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C68 C72 C73 112.7(4) . . ?
C68 C72 C74 111.0(4) . . ?
C73 C72 C74 110.5(4) . . ?
C68 C72 H72 107.5 . . ?
C73 C72 H72 107.5 . . ?
C74 C72 H72 107.5 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 Al2 176.1(4) . . ?
C76 C75 Na2 88.1(3) . . ?
Al2 C75 Na2 94.69(14) . . ?
C75 C76 Si3 172.5(4) . . ?
C75 C76 Na2 66.8(2) . . ?
Si3 C76 Na2 119.79(18) . . ?
Si3 C77 H77A 109.5 . . ?
Si3 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
Si3 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
Si3 C78 H78A 109.5 . . ?
Si3 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
Si3 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
Si3 C79 H79A 109.5 . . ?
Si3 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
Si3 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 Al2 176.7(3) . . ?
C81 C80 Na2 84.2(3) . . ?
Al2 C80 Na2 93.40(14) . . ?
C80 C81 Si4 179.5(4) . . ?
C80 C81 Na2 70.6(2) . . ?
Si4 C81 Na2 108.98(18) . . ?
Si4 C82 H82A 109.5 . . ?
Si4 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
Si4 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Si4 C83 H83A 109.5 . . ?
Si4 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
Si4 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
Si4 C84 H84A 109.5 . . ?
Si4 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
Si4 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 O4 109.3(6) . . ?
C86 C85 H85A 109.8 . . ?
O4 C85 H85A 109.8 . . ?
C86 C85 H85B 109.8 . . ?
O4 C85 H85B 109.8 . . ?
H85A C85 H85B 108.3 . . ?
C85 C86 C87 110.4(7) . . ?
C85 C86 H86A 109.6 . . ?
C87 C86 H86A 109.6 . . ?
C85 C86 H86B 109.6 . . ?
C87 C86 H86B 109.6 . . ?
H86A C86 H86B 108.1 . . ?
C86 C87 C88 104.9(6) . . ?
C86 C87 H87A 110.8 . . ?
C88 C87 H87A 110.8 . . ?
C86 C87 H87B 110.8 . . ?
C88 C87 H87B 110.8 . . ?
H87A C87 H87B 108.8 . . ?
O4 C88 C87 106.1(6) . . ?
O4 C88 H88A 110.5 . . ?
C87 C88 H88A 110.5 . . ?
O4 C88 H88B 110.5 . . ?
C87 C88 H88B 110.5 . . ?
H88A C88 H88B 108.7 . . ?
O5 C89 H89A 109.5 . . ?
O5 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
O5 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O5 C90 C91 110.9(5) . . ?
O5 C90 Na2 46.9(2) . . ?
C91 C90 Na2 79.0(3) . . ?
O5 C90 H90A 109.5 . . ?
C91 C90 H90A 109.5 . . ?
Na2 C90 H90A 155.3 . . ?
O5 C90 H90B 109.5 . . ?
C91 C90 H90B 109.5 . . ?
Na2 C90 H90B 89.9 . . ?
H90A C90 H90B 108.0 . . ?
O6 C91 C90 109.8(5) . . ?
O6 C91 H91A 109.7 . . ?
C90 C91 H91A 109.7 . . ?
O6 C91 H91B 109.7 . . ?
C90 C91 H91B 109.7 . . ?
H91A C91 H91B 108.2 . . ?
O6 C92 H92A 109.5 . . ?
O6 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
O6 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 C95 128.9(11) . . ?
C94 C93 C99 107.5(9) . . ?
C95 C93 C99 123.4(11) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 C93 120.7(6) . . ?
C96 C95 H95 119.6 . . ?
C93 C95 H95 119.6 . . ?
C97 C96 C95 120.0 . . ?
C97 C96 H96 120.0 . . ?
C95 C96 H96 120.0 . . ?
C98 C97 C96 120.0 . . ?
C98 C97 H97 120.0 . . ?
C96 C97 H97 120.0 . . ?
C97 C98 C99 120.0 . . ?
C97 C98 H98 120.0 . . ?
C99 C98 H98 120.0 . . ?
C98 C99 C93 115.7(5) . . ?
C98 C99 H99 122.1 . . ?
C93 C99 H99 122.1 . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.060
_chemical_properties_physical    'Air-sensitive, Moisture-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_5
_database_code_depnum_ccdc_archive 'CCDC 932644'
_audit_update_record             
;
2015-01-19 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H63 Al N2 Na O'
_chemical_formula_weight         782.01

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'
Al Al 0.0645 0.0514 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/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                   15.289(7)
_cell_length_b                   15.214(7)
_cell_length_c                   22.131(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.956(6)
_cell_angle_gamma                90.00
_cell_volume                     4897(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1684
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9713
_exptl_absorpt_correction_T_max  0.9746
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 201 55 ' '
2 0.006 0.053 0.463 10 0 ' '
3 0.500 0.500 0.500 201 55 ' '
4 0.506 0.447 0.963 10 0 ' '
5 0.494 0.555 0.038 10 0 ' '
6 -0.006 0.945 0.538 10 0 ' '
_platon_squeeze_details          
;
;
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31852
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_av_sigmaI/netI    0.1400
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         25.38
_reflns_number_total             8832
_reflns_number_gt                4303
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          SQUEEZE

_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)+(0.1000P)²+13.4000P] 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         8832
_refine_ls_number_parameters     525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2110
_refine_ls_R_factor_gt           0.1320
_refine_ls_wR_factor_ref         0.3269
_refine_ls_wR_factor_gt          0.3015
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.135
_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
Al1 Al 0.52077(11) 0.95561(11) 0.24171(9) 0.0279(5) Uani 1 1 d . . .
Na1 Na 0.5919(2) 1.0425(2) 0.12682(18) 0.0727(10) Uani 1 1 d . . .
O1 O 0.7020(4) 1.1412(4) 0.1351(3) 0.0769(18) Uani 1 1 d . . .
N1 N 0.4342(3) 0.8682(3) 0.2280(2) 0.0278(11) Uani 1 1 d . . .
N2 N 0.5356(3) 0.9535(3) 0.3246(3) 0.0370(14) Uani 1 1 d . . .
C1 C 0.4302(4) 0.8395(4) 0.2881(3) 0.0288(14) Uani 1 1 d . . .
C2 C 0.4804(4) 0.8815(4) 0.3406(3) 0.0291(14) Uani 1 1 d . . .
C3 C 0.3745(5) 0.7572(4) 0.2902(3) 0.0430(17) Uani 1 1 d . . .
H3A H 0.4083 0.7052 0.2835 0.065 Uiso 1 1 calc R . .
H3B H 0.3151 0.7603 0.2568 0.065 Uiso 1 1 calc R . .
H3C H 0.3643 0.7530 0.3317 0.065 Uiso 1 1 calc R . .
C4 C 0.4969(5) 0.8575(4) 0.4079(3) 0.0402(16) Uani 1 1 d . . .
H4A H 0.4450 0.8227 0.4119 0.060 Uiso 1 1 calc R . .
H4B H 0.5030 0.9111 0.4335 0.060 Uiso 1 1 calc R . .
H4C H 0.5535 0.8229 0.4230 0.060 Uiso 1 1 calc R . .
C5 C 0.3644(4) 0.8438(4) 0.1715(3) 0.0283(14) Uani 1 1 d . . .
C6 C 0.3754(4) 0.7723(4) 0.1339(3) 0.0356(15) Uani 1 1 d . . .
C7 C 0.3088(5) 0.7527(5) 0.0789(4) 0.0474(18) Uani 1 1 d . . .
H7 H 0.3184 0.7051 0.0538 0.057 Uiso 1 1 calc R . .
C8 C 0.2284(5) 0.7991(5) 0.0582(4) 0.054(2) Uani 1 1 d . . .
H8 H 0.1824 0.7833 0.0199 0.064 Uiso 1 1 calc R . .
C9 C 0.2153(4) 0.8694(5) 0.0942(4) 0.0500(19) Uani 1 1 d . . .
H9 H 0.1603 0.9028 0.0798 0.060 Uiso 1 1 calc R . .
C10 C 0.2816(4) 0.8922(4) 0.1515(3) 0.0404(17) Uani 1 1 d . . .
C11 C 0.4625(5) 0.7168(4) 0.1557(4) 0.056(2) Uani 1 1 d . . .
H11 H 0.4990 0.7369 0.1991 0.067 Uiso 1 1 calc R . .
C12 C 0.5210(6) 0.7294(6) 0.1121(5) 0.080(3) Uani 1 1 d . . .
H12A H 0.4877 0.7072 0.0696 0.121 Uiso 1 1 calc R . .
H12B H 0.5788 0.6970 0.1290 0.121 Uiso 1 1 calc R . .
H12C H 0.5341 0.7920 0.1094 0.121 Uiso 1 1 calc R . .
C13 C 0.4400(6) 0.6183(5) 0.1597(5) 0.082(3) Uani 1 1 d . . .
H13A H 0.4044 0.6106 0.1893 0.123 Uiso 1 1 calc R . .
H13B H 0.4974 0.5848 0.1748 0.123 Uiso 1 1 calc R . .
H13C H 0.4041 0.5971 0.1175 0.123 Uiso 1 1 calc R . .
C14 C 0.2632(4) 0.9684(4) 0.1906(4) 0.050(2) Uani 1 1 d . . .
H14 H 0.3221 0.9825 0.2243 0.060 Uiso 1 1 calc R . .
C15 C 0.1926(6) 0.9425(6) 0.2238(6) 0.100(4) Uani 1 1 d . . .
H15A H 0.1455 0.9048 0.1956 0.150 Uiso 1 1 calc R . .
H15B H 0.1636 0.9956 0.2340 0.150 Uiso 1 1 calc R . .
H15C H 0.2236 0.9106 0.2630 0.150 Uiso 1 1 calc R . .
C16 C 0.2316(5) 1.0512(5) 0.1511(5) 0.091(4) Uani 1 1 d . . .
H16A H 0.2817 1.0733 0.1363 0.136 Uiso 1 1 calc R . .
H16B H 0.2147 1.0962 0.1772 0.136 Uiso 1 1 calc R . .
H16C H 0.1782 1.0375 0.1144 0.136 Uiso 1 1 calc R . .
C17 C 0.5669(4) 1.0191(4) 0.3742(3) 0.0305(14) Uani 1 1 d . . .
C18 C 0.5039(4) 1.0736(4) 0.3938(3) 0.0348(15) Uani 1 1 d . . .
C19 C 0.5374(5) 1.1376(4) 0.4392(3) 0.0447(17) Uani 1 1 d . . .
H19 H 0.4954 1.1734 0.4520 0.054 Uiso 1 1 calc R . .
C20 C 0.6300(5) 1.1508(4) 0.4662(4) 0.0497(19) Uani 1 1 d . . .
H20 H 0.6517 1.1950 0.4976 0.060 Uiso 1 1 calc R . .
C21 C 0.6910(5) 1.0998(4) 0.4477(3) 0.0460(18) Uani 1 1 d . . .
H21 H 0.7550 1.1103 0.4660 0.055 Uiso 1 1 calc R . .
C22 C 0.6621(4) 1.0326(4) 0.4028(3) 0.0383(16) Uani 1 1 d . . .
C23 C 0.3996(4) 1.0645(4) 0.3639(4) 0.0406(17) Uani 1 1 d . . .
H23 H 0.3873 1.0110 0.3363 0.049 Uiso 1 1 calc R . .
C24 C 0.3502(5) 1.0536(5) 0.4137(4) 0.056(2) Uani 1 1 d . . .
H24A H 0.3735 1.0012 0.4393 0.084 Uiso 1 1 calc R . .
H24B H 0.2840 1.0472 0.3926 0.084 Uiso 1 1 calc R . .
H24C H 0.3613 1.1055 0.4413 0.084 Uiso 1 1 calc R . .
C25 C 0.3616(4) 1.1451(4) 0.3216(4) 0.0498(19) Uani 1 1 d . . .
H25A H 0.3694 1.1978 0.3482 0.075 Uiso 1 1 calc R . .
H25B H 0.2961 1.1363 0.2991 0.075 Uiso 1 1 calc R . .
H25C H 0.3951 1.1524 0.2906 0.075 Uiso 1 1 calc R . .
C26 C 0.7318(4) 0.9747(4) 0.3870(4) 0.0436(18) Uani 1 1 d . . .
H26 H 0.6990 0.9358 0.3507 0.052 Uiso 1 1 calc R . .
C27 C 0.8047(5) 1.0248(6) 0.3691(5) 0.078(3) Uani 1 1 d . . .
H27A H 0.7758 1.0630 0.3328 0.117 Uiso 1 1 calc R . .
H27B H 0.8461 0.9834 0.3577 0.117 Uiso 1 1 calc R . .
H27C H 0.8398 1.0607 0.4052 0.117 Uiso 1 1 calc R . .
C28 C 0.7794(7) 0.9158(6) 0.4455(5) 0.086(3) Uani 1 1 d . . .
H28A H 0.8167 0.9526 0.4803 0.130 Uiso 1 1 calc R . .
H28B H 0.8190 0.8727 0.4337 0.130 Uiso 1 1 calc R . .
H28C H 0.7325 0.8851 0.4592 0.130 Uiso 1 1 calc R . .
C29 C 0.4862(4) 1.0687(4) 0.1981(3) 0.0360(16) Uani 1 1 d . . .
C30 C 0.4682(4) 1.1412(4) 0.1729(4) 0.0487(19) Uani 1 1 d . . .
C31 C 0.4381(5) 1.2261(4) 0.1447(4) 0.053(2) Uani 1 1 d . . .
C32 C 0.4897(6) 1.2698(6) 0.1111(5) 0.086(3) Uani 1 1 d . . .
H32 H 0.5425 1.2429 0.1052 0.104 Uiso 1 1 calc R . .
C33 C 0.4616(8) 1.3538(6) 0.0863(6) 0.104(4) Uani 1 1 d . . .
H33 H 0.4970 1.3857 0.0652 0.125 Uiso 1 1 calc R . .
C34 C 0.3818(8) 1.3895(6) 0.0932(5) 0.098(4) Uani 1 1 d . . .
H34 H 0.3619 1.4457 0.0755 0.117 Uiso 1 1 calc R . .
C35 C 0.3308(7) 1.3454(5) 0.1249(4) 0.074(3) Uani 1 1 d . . .
H35 H 0.2766 1.3712 0.1292 0.089 Uiso 1 1 calc R . .
C36 C 0.3585(5) 1.2637(4) 0.1503(4) 0.057(2) Uani 1 1 d . . .
H36 H 0.3228 1.2330 0.1718 0.068 Uiso 1 1 calc R . .
C37 C 0.6297(4) 0.9250(4) 0.2165(3) 0.0371(16) Uani 1 1 d . . .
C38 C 0.7026(4) 0.9068(4) 0.2068(3) 0.0384(16) Uani 1 1 d . . .
C39 C 0.7893(4) 0.8793(4) 0.2017(4) 0.0409(17) Uani 1 1 d . . .
C40 C 0.8678(4) 0.9323(5) 0.2266(4) 0.059(2) Uani 1 1 d . . .
H40 H 0.8624 0.9876 0.2451 0.071 Uiso 1 1 calc R . .
C41 C 0.9522(5) 0.9045(5) 0.2243(5) 0.074(3) Uani 1 1 d . . .
H41 H 1.0040 0.9421 0.2391 0.089 Uiso 1 1 calc R . .
C42 C 0.9623(5) 0.8227(5) 0.2006(4) 0.064(2) Uani 1 1 d . . .
H42 H 1.0214 0.8023 0.2015 0.077 Uiso 1 1 calc R . .
C43 C 0.8862(5) 0.7709(5) 0.1759(4) 0.054(2) Uani 1 1 d . . .
H43 H 0.8927 0.7155 0.1579 0.065 Uiso 1 1 calc R . .
C44 C 0.8017(5) 0.7975(4) 0.1766(4) 0.051(2) Uani 1 1 d . . .
H44 H 0.7502 0.7600 0.1598 0.062 Uiso 1 1 calc R . .
C45 C 0.7308(11) 1.1940(10) 0.1882(6) 0.138(6) Uani 1 1 d . . .
H45A H 0.7032 1.2530 0.1774 0.166 Uiso 1 1 calc R . .
H45B H 0.7078 1.1691 0.2218 0.166 Uiso 1 1 calc R . .
C46 C 0.8178(13) 1.2021(10) 0.2100(9) 0.176(9) Uani 1 1 d . . .
H46A H 0.8437 1.1568 0.2428 0.211 Uiso 1 1 calc R . .
H46B H 0.8341 1.2608 0.2296 0.211 Uiso 1 1 calc R . .
C47 C 0.8551(9) 1.1910(12) 0.1560(8) 0.150(6) Uani 1 1 d . . .
H47A H 0.9141 1.1586 0.1686 0.180 Uiso 1 1 calc R . .
H47B H 0.8631 1.2481 0.1369 0.180 Uiso 1 1 calc R . .
C48 C 0.7757(9) 1.1356(11) 0.1107(6) 0.141(6) Uani 1 1 d . . .
H48A H 0.7583 1.1596 0.0670 0.169 Uiso 1 1 calc R . .
H48B H 0.7951 1.0737 0.1097 0.169 Uiso 1 1 calc R . .
C49 C 0.4193(10) 1.0269(10) 0.0096(8) 0.130(5) Uani 1 1 d . . .
C51 C 0.4445(11) 0.9386(10) 0.0179(6) 0.125(5) Uani 1 1 d . . .
H51 H 0.4051 0.8968 0.0280 0.150 Uiso 1 1 calc R . .
C52 C 0.4624(10) 1.0903(10) -0.0102(7) 0.135(6) Uani 1 1 d . . .
H52 H 0.4386 1.1482 -0.0191 0.162 Uiso 1 1 calc R . .
C50 C 0.3249(15) 1.049(2) 0.0115(11) 0.35(2) Uani 1 1 d . . .
H50A H 0.3069 1.1068 -0.0076 0.522 Uiso 1 1 calc R . .
H50B H 0.3245 1.0497 0.0558 0.522 Uiso 1 1 calc R . .
H50C H 0.2813 1.0045 -0.0122 0.522 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
Al1 N2 1.777(6) . ?
Al1 N1 1.835(5) . ?
Al1 C29 1.963(6) . ?
Al1 C37 1.969(7) . ?
Al1 Na1 3.331(4) . ?
Na1 O1 2.220(6) . ?
Na1 C37 2.600(7) . ?
Na1 C29 2.614(7) . ?
Na1 C30 2.838(8) . ?
Na1 C38 2.901(7) . ?
Na1 C49 3.086(17) . ?
Na1 C51 3.090(13) 3_675 ?
O1 C45 1.378(13) . ?
O1 C48 1.395(13) . ?
N1 C1 1.418(8) . ?
N1 C5 1.421(7) . ?
N2 C17 1.453(8) . ?
N2 C2 1.491(7) . ?
C1 C2 1.341(8) . ?
C1 C3 1.523(8) . ?
C2 C4 1.477(9) . ?
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 1.410(8) . ?
C5 C10 1.413(8) . ?
C6 C7 1.359(9) . ?
C6 C11 1.524(9) . ?
C7 C8 1.368(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.402(9) . ?
C9 H9 0.9500 . ?
C10 C14 1.524(9) . ?
C11 C12 1.517(11) . ?
C11 C13 1.546(10) . ?
C11 H11 1.0000 . ?
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 C16 1.525(11) . ?
C14 C15 1.532(11) . ?
C14 H14 1.0000 . ?
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 C22 1.412(8) . ?
C17 C18 1.435(8) . ?
C18 C19 1.380(9) . ?
C18 C23 1.533(9) . ?
C19 C20 1.371(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.369(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.400(9) . ?
C21 H21 0.9500 . ?
C22 C26 1.504(9) . ?
C23 C24 1.526(10) . ?
C23 C25 1.543(9) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.500(10) . ?
C26 C28 1.558(10) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.230(9) . ?
C30 C31 1.446(9) . ?
C31 C36 1.385(10) . ?
C31 C32 1.407(11) . ?
C32 C33 1.404(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.374(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.375(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.229(8) . ?
C38 C39 1.428(8) . ?
C39 C44 1.399(9) . ?
C39 C40 1.410(9) . ?
C40 C41 1.373(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.378(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.371(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.360(9) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.273(18) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.48(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.561(17) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C52 1.317(17) . ?
C49 C51 1.393(18) . ?
C49 C50 1.50(2) . ?
C51 C52 1.55(2) 3_675 ?
C51 Na1 3.090(13) 3_675 ?
C51 H51 0.9500 . ?
C52 C51 1.55(2) 3_675 ?
C52 H52 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 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
N2 Al1 N1 90.8(2) . . ?
N2 Al1 C29 116.9(3) . . ?
N1 Al1 C29 118.9(2) . . ?
N2 Al1 C37 116.0(3) . . ?
N1 Al1 C37 114.3(2) . . ?
C29 Al1 C37 101.0(3) . . ?
N2 Al1 Na1 145.76(17) . . ?
N1 Al1 Na1 123.40(19) . . ?
C29 Al1 Na1 51.6(2) . . ?
C37 Al1 Na1 51.2(2) . . ?
O1 Na1 C37 114.6(3) . . ?
O1 Na1 C29 116.2(3) . . ?
C37 Na1 C29 71.2(2) . . ?
O1 Na1 C30 100.6(2) . . ?
C37 Na1 C30 96.1(2) . . ?
C29 Na1 C30 25.65(19) . . ?
O1 Na1 C38 98.4(2) . . ?
C37 Na1 C38 25.05(18) . . ?
C29 Na1 C38 95.3(2) . . ?
C30 Na1 C38 119.0(2) . . ?
O1 Na1 C49 123.5(4) . . ?
C37 Na1 C49 121.3(4) . . ?
C29 Na1 C49 89.5(3) . . ?
C30 Na1 C49 81.4(3) . . ?
C38 Na1 C49 130.2(3) . . ?
O1 Na1 C51 85.0(3) . 3_675 ?
C37 Na1 C51 141.4(4) . 3_675 ?
C29 Na1 C51 131.6(4) . 3_675 ?
C30 Na1 C51 113.3(4) . 3_675 ?
C38 Na1 C51 125.7(4) . 3_675 ?
C49 Na1 C51 45.7(4) . 3_675 ?
O1 Na1 Al1 128.5(2) . . ?
C37 Na1 Al1 36.18(15) . . ?
C29 Na1 Al1 36.07(14) . . ?
C30 Na1 Al1 61.69(16) . . ?
C38 Na1 Al1 61.17(14) . . ?
C49 Na1 Al1 102.4(3) . . ?
C51 Na1 Al1 146.2(3) 3_675 . ?
C45 O1 C48 106.3(10) . . ?
C45 O1 Na1 120.0(9) . . ?
C48 O1 Na1 127.6(7) . . ?
C1 N1 C5 120.5(5) . . ?
C1 N1 Al1 107.8(4) . . ?
C5 N1 Al1 129.9(4) . . ?
C17 N2 C2 113.7(5) . . ?
C17 N2 Al1 132.5(4) . . ?
C2 N2 Al1 111.0(4) . . ?
C2 C1 N1 119.2(5) . . ?
C2 C1 C3 122.8(6) . . ?
N1 C1 C3 117.9(5) . . ?
C1 C2 C4 129.1(6) . . ?
C1 C2 N2 111.0(5) . . ?
C4 C2 N2 119.3(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 . . ?
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 C10 118.4(5) . . ?
C6 C5 N1 121.8(5) . . ?
C10 C5 N1 119.8(5) . . ?
C7 C6 C5 120.4(6) . . ?
C7 C6 C11 120.1(6) . . ?
C5 C6 C11 119.5(6) . . ?
C6 C7 C8 122.3(7) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C7 C8 C9 118.7(7) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C8 C9 C10 121.3(6) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C5 118.8(6) . . ?
C9 C10 C14 119.6(6) . . ?
C5 C10 C14 121.6(6) . . ?
C12 C11 C6 111.0(7) . . ?
C12 C11 C13 110.1(7) . . ?
C6 C11 C13 111.6(6) . . ?
C12 C11 H11 108.0 . . ?
C6 C11 H11 108.0 . . ?
C13 C11 H11 108.0 . . ?
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 . . ?
C10 C14 C16 112.6(7) . . ?
C10 C14 C15 110.9(6) . . ?
C16 C14 C15 110.0(7) . . ?
C10 C14 H14 107.7 . . ?
C16 C14 H14 107.7 . . ?
C15 C14 H14 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 118.5(6) . . ?
C22 C17 N2 119.4(5) . . ?
C18 C17 N2 122.1(5) . . ?
C19 C18 C17 119.6(6) . . ?
C19 C18 C23 118.8(6) . . ?
C17 C18 C23 121.5(6) . . ?
C20 C19 C18 121.5(7) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C21 C20 C19 119.6(7) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 122.1(6) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C17 118.7(6) . . ?
C21 C22 C26 120.1(6) . . ?
C17 C22 C26 121.2(6) . . ?
C24 C23 C18 112.2(6) . . ?
C24 C23 C25 110.3(5) . . ?
C18 C23 C25 109.7(5) . . ?
C24 C23 H23 108.2 . . ?
C18 C23 H23 108.2 . . ?
C25 C23 H23 108.2 . . ?
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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C22 113.7(6) . . ?
C27 C26 C28 108.4(6) . . ?
C22 C26 C28 109.1(6) . . ?
C27 C26 H26 108.5 . . ?
C22 C26 H26 108.5 . . ?
C28 C26 H26 108.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Al1 176.9(6) . . ?
C30 C29 Na1 87.4(5) . . ?
Al1 C29 Na1 92.3(2) . . ?
C29 C30 C31 174.0(7) . . ?
C29 C30 Na1 66.9(4) . . ?
C31 C30 Na1 118.5(5) . . ?
C36 C31 C32 120.2(7) . . ?
C36 C31 C30 120.1(7) . . ?
C32 C31 C30 119.6(7) . . ?
C33 C32 C31 118.9(10) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C34 C33 C32 119.2(10) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C35 C34 C33 121.4(8) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 119.9(9) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 120.3(9) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
C38 C37 Al1 173.8(6) . . ?
C38 C37 Na1 91.3(5) . . ?
Al1 C37 Na1 92.6(2) . . ?
C37 C38 C39 173.6(7) . . ?
C37 C38 Na1 63.6(4) . . ?
C39 C38 Na1 122.7(5) . . ?
C44 C39 C40 117.4(6) . . ?
C44 C39 C38 122.3(6) . . ?
C40 C39 C38 120.1(6) . . ?
C41 C40 C39 120.4(7) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 120.6(7) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C43 C42 C41 119.4(6) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C44 C43 C42 121.1(6) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C39 121.0(6) . . ?
C43 C44 H44 119.5 . . ?
C39 C44 H44 119.5 . . ?
C46 C45 O1 113.7(14) . . ?
C46 C45 H45A 108.8 . . ?
O1 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
O1 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C45 C46 C47 107.4(15) . . ?
C45 C46 H46A 110.2 . . ?
C47 C46 H46A 110.2 . . ?
C45 C46 H46B 110.2 . . ?
C47 C46 H46B 110.2 . . ?
H46A C46 H46B 108.5 . . ?
C46 C47 C48 99.3(10) . . ?
C46 C47 H47A 111.9 . . ?
C48 C47 H47A 111.9 . . ?
C46 C47 H47B 111.9 . . ?
C48 C47 H47B 111.9 . . ?
H47A C47 H47B 109.6 . . ?
O1 C48 C47 106.3(10) . . ?
O1 C48 H48A 110.5 . . ?
C47 C48 H48A 110.5 . . ?
O1 C48 H48B 110.5 . . ?
C47 C48 H48B 110.5 . . ?
H48A C48 H48B 108.7 . . ?
C52 C49 C51 127.0(13) . . ?
C52 C49 C50 115.6(18) . . ?
C51 C49 C50 116.2(19) . . ?
C52 C49 Na1 80.7(10) . . ?
C51 C49 Na1 80.5(8) . . ?
C50 C49 Na1 122.8(11) . . ?
C49 C51 C52 119.1(12) . 3_675 ?
C49 C51 Na1 79.7(9) . 3_675 ?
C52 C51 Na1 78.0(7) 3_675 3_675 ?
C49 C51 H51 120.5 . . ?
C52 C51 H51 120.5 3_675 . ?
Na1 C51 H51 112.5 3_675 . ?
C49 C52 C51 113.5(13) . 3_675 ?
C49 C52 H52 123.2 . . ?
C51 C52 H52 123.2 3_675 . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.38
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.013
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.097
_chemical_properties_physical    'Air-sensitive, Moisture-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_6
_database_code_depnum_ccdc_archive 'CCDC 932645'
_audit_update_record             
;
2015-01-19 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C83 H124 Al2 N4 Na2 Si4'
_chemical_formula_weight         1390.16

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'
Al Al 0.0645 0.0514 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/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                   12.8201(15)
_cell_length_b                   32.219(4)
_cell_length_c                   23.498(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.188(2)
_cell_angle_gamma                90.00
_cell_volume                     9666(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            bright-yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3016
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9692
_exptl_absorpt_correction_T_max  0.9753
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 1037 233 ' '
2 0.000 0.500 1.000 1037 233 ' '
3 0.081 0.344 0.178 34 2 ' '
4 0.050 0.048 0.483 8 0 ' '
5 0.419 0.844 0.322 34 2 ' '
6 0.450 0.548 0.017 8 1 ' '
7 0.581 0.156 0.678 34 1 ' '
8 0.550 0.452 0.983 8 1 ' '
9 0.919 0.656 0.822 34 1 ' '
10 0.950 0.952 0.517 8 1 ' '
_platon_squeeze_details          
;
;
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47526
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_sigmaI/netI    0.1361
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         24.96
_reflns_number_total             16811
_reflns_number_gt                7899
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          SQUEEZE

_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)+(0.0000P)²+24.5967P] 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         16811
_refine_ls_number_parameters     862
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1616
_refine_ls_R_factor_gt           0.0927
_refine_ls_wR_factor_ref         0.1905
_refine_ls_wR_factor_gt          0.1733
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.090
_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
Si1 Si 0.27409(13) 0.08981(5) 0.57101(7) 0.0397(4) Uani 1 1 d . . .
Si2 Si -0.13735(15) 0.20759(6) 0.74439(7) 0.0579(5) Uani 1 1 d . . .
Si3 Si -0.14531(17) 0.08305(6) 0.56816(7) 0.0662(6) Uani 1 1 d . . .
Si4 Si 0.31649(13) 0.16473(5) 0.78286(6) 0.0378(4) Uani 1 1 d . . .
Al1 Al 0.09673(12) 0.22859(4) 0.58522(6) 0.0259(3) Uani 1 1 d . . .
Al2 Al 0.04514(12) 0.05040(4) 0.76018(6) 0.0250(3) Uani 1 1 d . . .
Na1 Na 0.07433(16) 0.13723(6) 0.66885(8) 0.0338(5) Uani 1 1 d . . .
Na2 Na 0.1921(4) 0.04510(13) 0.86044(18) 0.1443(15) Uani 1 1 d U . .
N1 N 0.1754(3) 0.27603(12) 0.59429(16) 0.0299(10) Uani 1 1 d . . .
N2 N 0.0230(3) 0.25233(12) 0.52262(16) 0.0303(10) Uani 1 1 d . . .
N3 N 0.1064(3) -0.00095(11) 0.77264(16) 0.0259(9) Uani 1 1 d . . .
N4 N -0.0260(3) 0.04251(11) 0.82387(16) 0.0283(10) Uani 1 1 d . . .
C1 C 0.1437(4) 0.30485(15) 0.5504(2) 0.0385(14) Uani 1 1 d . . .
C2 C 0.0646(4) 0.29257(16) 0.5128(2) 0.0380(14) Uani 1 1 d . . .
C3 C 0.1971(5) 0.34696(17) 0.5517(3) 0.0564(18) Uani 1 1 d . . .
H3A H 0.1756 0.3620 0.5163 0.085 Uiso 1 1 calc R . .
H3B H 0.2733 0.3431 0.5550 0.085 Uiso 1 1 calc R . .
H3C H 0.1770 0.3629 0.5845 0.085 Uiso 1 1 calc R . .
C4 C 0.0097(6) 0.31852(18) 0.4658(3) 0.072(2) Uani 1 1 d . . .
H4A H -0.0624 0.3240 0.4744 0.108 Uiso 1 1 calc R . .
H4B H 0.0089 0.3036 0.4294 0.108 Uiso 1 1 calc R . .
H4C H 0.0469 0.3449 0.4629 0.108 Uiso 1 1 calc R . .
C5 C 0.2746(4) 0.28319(15) 0.6268(2) 0.0353(13) Uani 1 1 d . . .
C6 C 0.3660(5) 0.27009(18) 0.6050(2) 0.0460(15) Uani 1 1 d . . .
C7 C 0.4609(5) 0.2781(2) 0.6377(3) 0.070(2) Uani 1 1 d . . .
H7 H 0.5251 0.2699 0.6237 0.084 Uiso 1 1 calc R . .
C8 C 0.4619(7) 0.2978(2) 0.6903(4) 0.089(3) Uani 1 1 d . . .
H8 H 0.5268 0.3027 0.7120 0.107 Uiso 1 1 calc R . .
C9 C 0.3712(6) 0.3101(2) 0.7112(3) 0.068(2) Uani 1 1 d . . .
H9 H 0.3735 0.3236 0.7471 0.082 Uiso 1 1 calc R . .
C10 C 0.2763(5) 0.30300(17) 0.6806(2) 0.0440(15) Uani 1 1 d . . .
C11 C 0.3659(5) 0.2479(2) 0.5488(3) 0.0529(16) Uani 1 1 d . . .
H11 H 0.2916 0.2401 0.5369 0.063 Uiso 1 1 calc R . .
C12 C 0.4288(5) 0.2077(2) 0.5540(3) 0.073(2) Uani 1 1 d . . .
H12A H 0.5037 0.2142 0.5589 0.110 Uiso 1 1 calc R . .
H12B H 0.4137 0.1911 0.5192 0.110 Uiso 1 1 calc R . .
H12C H 0.4094 0.1919 0.5871 0.110 Uiso 1 1 calc R . .
C13 C 0.4030(6) 0.2753(2) 0.5014(3) 0.088(3) Uani 1 1 d . . .
H13A H 0.3591 0.3003 0.4972 0.132 Uiso 1 1 calc R . .
H13B H 0.3975 0.2599 0.4653 0.132 Uiso 1 1 calc R . .
H13C H 0.4760 0.2834 0.5114 0.132 Uiso 1 1 calc R . .
C14 C 0.1793(5) 0.31617(17) 0.7057(2) 0.0508(17) Uani 1 1 d . . .
H14 H 0.1192 0.3130 0.6758 0.061 Uiso 1 1 calc R . .
C15 C 0.1852(8) 0.3623(2) 0.7241(4) 0.131(4) Uani 1 1 d . . .
H15A H 0.2262 0.3647 0.7612 0.196 Uiso 1 1 calc R . .
H15B H 0.1143 0.3729 0.7271 0.196 Uiso 1 1 calc R . .
H15C H 0.2189 0.3784 0.6956 0.196 Uiso 1 1 calc R . .
C16 C 0.1558(7) 0.2908(2) 0.7566(3) 0.087(2) Uani 1 1 d . . .
H16A H 0.1394 0.2622 0.7445 0.130 Uiso 1 1 calc R . .
H16B H 0.0958 0.3028 0.7737 0.130 Uiso 1 1 calc R . .
H16C H 0.2171 0.2908 0.7848 0.130 Uiso 1 1 calc R . .
C17 C -0.0419(4) 0.23246(16) 0.4781(2) 0.0334(13) Uani 1 1 d . . .
C18 C -0.1500(5) 0.22986(18) 0.4811(2) 0.0445(15) Uani 1 1 d . . .
C19 C -0.2096(6) 0.2081(2) 0.4403(3) 0.065(2) Uani 1 1 d . . .
H19 H -0.2829 0.2061 0.4430 0.078 Uiso 1 1 calc R . .
C20 C -0.1681(8) 0.1893(2) 0.3959(3) 0.078(3) Uani 1 1 d . . .
H20 H -0.2119 0.1739 0.3688 0.094 Uiso 1 1 calc R . .
C21 C -0.0645(7) 0.1925(2) 0.3904(3) 0.070(2) Uani 1 1 d . . .
H21 H -0.0357 0.1797 0.3589 0.084 Uiso 1 1 calc R . .
C22 C 0.0014(5) 0.21471(18) 0.4312(2) 0.0490(16) Uani 1 1 d . . .
C23 C -0.2025(5) 0.2524(2) 0.5277(3) 0.067(2) Uani 1 1 d . . .
H23 H -0.1449 0.2651 0.5535 0.080 Uiso 1 1 calc R . .
C24 C -0.2606(6) 0.2240(3) 0.5638(3) 0.110(3) Uani 1 1 d . . .
H24A H -0.3007 0.2039 0.5394 0.165 Uiso 1 1 calc R . .
H24B H -0.3086 0.2402 0.5853 0.165 Uiso 1 1 calc R . .
H24C H -0.2107 0.2092 0.5906 0.165 Uiso 1 1 calc R . .
C25 C -0.2726(8) 0.2877(3) 0.5061(4) 0.128(4) Uani 1 1 d . . .
H25A H -0.2324 0.3074 0.4850 0.192 Uiso 1 1 calc R . .
H25B H -0.2999 0.3019 0.5385 0.192 Uiso 1 1 calc R . .
H25C H -0.3310 0.2768 0.4807 0.192 Uiso 1 1 calc R . .
C26 C 0.1172(6) 0.2175(2) 0.4231(3) 0.076(2) Uani 1 1 d . . .
H26 H 0.1508 0.2344 0.4555 0.091 Uiso 1 1 calc R . .
C27 C 0.1366(7) 0.2401(3) 0.3676(4) 0.139(4) Uani 1 1 d . . .
H27A H 0.1222 0.2212 0.3352 0.208 Uiso 1 1 calc R . .
H27B H 0.2097 0.2493 0.3695 0.208 Uiso 1 1 calc R . .
H27C H 0.0902 0.2643 0.3627 0.208 Uiso 1 1 calc R . .
C28 C 0.1713(7) 0.1757(3) 0.4249(3) 0.102(3) Uani 1 1 d . . .
H28A H 0.1518 0.1600 0.4581 0.153 Uiso 1 1 calc R . .
H28B H 0.2473 0.1798 0.4280 0.153 Uiso 1 1 calc R . .
H28C H 0.1497 0.1603 0.3899 0.153 Uiso 1 1 calc R . .
C29 C 0.0680(4) -0.02012(15) 0.8209(2) 0.0340(13) Uani 1 1 d . . .
C30 C -0.0006(4) 0.00244(16) 0.8478(2) 0.0354(13) Uani 1 1 d . . .
C31 C 0.1160(5) -0.06140(16) 0.8419(2) 0.0531(17) Uani 1 1 d . . .
H31A H 0.1912 -0.0577 0.8523 0.080 Uiso 1 1 calc R . .
H31B H 0.1054 -0.0822 0.8115 0.080 Uiso 1 1 calc R . .
H31C H 0.0822 -0.0708 0.8754 0.080 Uiso 1 1 calc R . .
C32 C -0.0461(5) -0.00980(17) 0.9029(2) 0.0512(16) Uani 1 1 d . . .
H32A H -0.0242 -0.0381 0.9135 0.077 Uiso 1 1 calc R . .
H32B H -0.1228 -0.0086 0.8973 0.077 Uiso 1 1 calc R . .
H32C H -0.0209 0.0094 0.9335 0.077 Uiso 1 1 calc R . .
C33 C 0.1534(4) -0.02681(15) 0.7318(2) 0.0301(12) Uani 1 1 d . . .
C34 C 0.2619(4) -0.02721(16) 0.7284(3) 0.0426(15) Uani 1 1 d . . .
C35 C 0.3014(5) -0.05109(17) 0.6854(3) 0.0508(17) Uani 1 1 d . . .
H35 H 0.3746 -0.0511 0.6819 0.061 Uiso 1 1 calc R . .
C36 C 0.2371(6) -0.07428(18) 0.6484(3) 0.0568(18) Uani 1 1 d . . .
H36 H 0.2660 -0.0896 0.6190 0.068 Uiso 1 1 calc R . .
C37 C 0.1330(5) -0.07561(18) 0.6530(2) 0.0489(16) Uani 1 1 d . . .
H37 H 0.0902 -0.0929 0.6279 0.059 Uiso 1 1 calc R . .
C38 C 0.0870(4) -0.05218(15) 0.6938(2) 0.0361(13) Uani 1 1 d . . .
C39 C 0.3336(5) -0.00210(18) 0.7693(3) 0.0604(19) Uani 1 1 d . . .
H39 H 0.2889 0.0131 0.7952 0.072 Uiso 1 1 calc R . .
C40 C 0.4075(7) -0.0299(2) 0.8064(4) 0.128(4) Uani 1 1 d . . .
H40A H 0.3679 -0.0449 0.8337 0.192 Uiso 1 1 calc R . .
H40B H 0.4617 -0.0129 0.8272 0.192 Uiso 1 1 calc R . .
H40C H 0.4404 -0.0499 0.7822 0.192 Uiso 1 1 calc R . .
C41 C 0.3953(5) 0.0299(2) 0.7396(3) 0.086(3) Uani 1 1 d . . .
H41A H 0.4361 0.0161 0.7118 0.129 Uiso 1 1 calc R . .
H41B H 0.4428 0.0444 0.7680 0.129 Uiso 1 1 calc R . .
H41C H 0.3471 0.0499 0.7199 0.129 Uiso 1 1 calc R . .
C42 C -0.0283(5) -0.05529(17) 0.6966(3) 0.0474(16) Uani 1 1 d . . .
H42 H -0.0478 -0.0346 0.7255 0.057 Uiso 1 1 calc R . .
C43 C -0.0900(6) -0.0444(2) 0.6400(3) 0.077(2) Uani 1 1 d . . .
H43A H -0.0703 -0.0165 0.6280 0.116 Uiso 1 1 calc R . .
H43B H -0.1652 -0.0450 0.6447 0.116 Uiso 1 1 calc R . .
H43C H -0.0742 -0.0646 0.6108 0.116 Uiso 1 1 calc R . .
C44 C -0.0596(5) -0.0976(2) 0.7172(3) 0.075(2) Uani 1 1 d . . .
H44A H -0.0404 -0.1189 0.6902 0.113 Uiso 1 1 calc R . .
H44B H -0.1354 -0.0983 0.7198 0.113 Uiso 1 1 calc R . .
H44C H -0.0232 -0.1031 0.7549 0.113 Uiso 1 1 calc R . .
C45 C -0.1150(4) 0.06327(16) 0.8428(2) 0.0358(13) Uani 1 1 d . . .
C46 C -0.1032(5) 0.09150(18) 0.8885(2) 0.0466(15) Uani 1 1 d . . .
C47 C -0.1930(6) 0.1132(2) 0.9043(3) 0.0595(19) Uani 1 1 d . . .
H47 H -0.1866 0.1332 0.9342 0.071 Uiso 1 1 calc R . .
C48 C -0.2889(6) 0.1050(2) 0.8756(3) 0.073(2) Uani 1 1 d . . .
H48 H -0.3488 0.1196 0.8859 0.087 Uiso 1 1 calc R . .
C49 C -0.3002(5) 0.0767(2) 0.8331(3) 0.073(2) Uani 1 1 d . . .
H49 H -0.3680 0.0710 0.8150 0.087 Uiso 1 1 calc R . .
C50 C -0.2151(5) 0.0559(2) 0.8155(3) 0.0546(17) Uani 1 1 d . . .
C51 C 0.0026(5) 0.09996(18) 0.9205(2) 0.0516(17) Uani 1 1 d . . .
H51 H 0.0521 0.0779 0.9097 0.062 Uiso 1 1 calc R . .
C52 C 0.0467(6) 0.1417(2) 0.9043(3) 0.074(2) Uani 1 1 d . . .
H52A H 0.0535 0.1423 0.8631 0.112 Uiso 1 1 calc R . .
H52B H 0.1157 0.1458 0.9251 0.112 Uiso 1 1 calc R . .
H52C H -0.0007 0.1639 0.9142 0.112 Uiso 1 1 calc R . .
C53 C -0.0024(6) 0.0980(2) 0.9860(3) 0.082(2) Uani 1 1 d . . .
H53A H -0.0426 0.1217 0.9984 0.123 Uiso 1 1 calc R . .
H53B H 0.0688 0.0989 1.0051 0.123 Uiso 1 1 calc R . .
H53C H -0.0366 0.0721 0.9960 0.123 Uiso 1 1 calc R . .
C54 C -0.2336(5) 0.0244(3) 0.7667(3) 0.080(2) Uani 1 1 d . . .
H54 H -0.1639 0.0184 0.7526 0.096 Uiso 1 1 calc R . .
C55 C -0.2757(7) -0.0164(3) 0.7873(4) 0.109(3) Uani 1 1 d . . .
H55A H -0.2263 -0.0279 0.8175 0.164 Uiso 1 1 calc R . .
H55B H -0.2846 -0.0359 0.7553 0.164 Uiso 1 1 calc R . .
H55C H -0.3435 -0.0116 0.8024 0.164 Uiso 1 1 calc R . .
C56 C -0.3044(6) 0.0418(3) 0.7159(3) 0.099(3) Uani 1 1 d . . .
H56A H -0.2980 0.0244 0.6821 0.148 Uiso 1 1 calc R . .
H56B H -0.2830 0.0703 0.7079 0.148 Uiso 1 1 calc R . .
H56C H -0.3774 0.0418 0.7252 0.148 Uiso 1 1 calc R . .
C57 C 0.1655(4) 0.17386(16) 0.58113(19) 0.0289(12) Uani 1 1 d . . .
C58 C 0.2074(4) 0.13966(16) 0.5803(2) 0.0326(13) Uani 1 1 d . . .
C59 C 0.4114(5) 0.09461(18) 0.6026(3) 0.0598(18) Uani 1 1 d . . .
H59A H 0.4506 0.1125 0.5784 0.090 Uiso 1 1 calc R . .
H59B H 0.4439 0.0671 0.6054 0.090 Uiso 1 1 calc R . .
H59C H 0.4124 0.1068 0.6409 0.090 Uiso 1 1 calc R . .
C60 C 0.2711(5) 0.07892(19) 0.4932(2) 0.0626(19) Uani 1 1 d . . .
H60A H 0.1983 0.0786 0.4764 0.094 Uiso 1 1 calc R . .
H60B H 0.3034 0.0519 0.4874 0.094 Uiso 1 1 calc R . .
H60C H 0.3099 0.1006 0.4748 0.094 Uiso 1 1 calc R . .
C61 C 0.2046(5) 0.04807(16) 0.6066(3) 0.0543(17) Uani 1 1 d . . .
H61A H 0.2017 0.0550 0.6470 0.081 Uiso 1 1 calc R . .
H61B H 0.2422 0.0218 0.6034 0.081 Uiso 1 1 calc R . .
H61C H 0.1333 0.0453 0.5881 0.081 Uiso 1 1 calc R . .
C62 C 0.0064(4) 0.21845(15) 0.6489(2) 0.0302(12) Uani 1 1 d . . .
C63 C -0.0492(5) 0.21383(17) 0.6866(2) 0.0400(14) Uani 1 1 d . . .
C64 C -0.1466(7) 0.1503(2) 0.7590(3) 0.103(3) Uani 1 1 d . . .
H64A H -0.1793 0.1362 0.7249 0.155 Uiso 1 1 calc R . .
H64B H -0.1892 0.1458 0.7910 0.155 Uiso 1 1 calc R . .
H64C H -0.0762 0.1390 0.7686 0.155 Uiso 1 1 calc R . .
C65 C -0.0751(7) 0.2324(3) 0.8098(3) 0.100(3) Uani 1 1 d . . .
H65A H -0.0055 0.2204 0.8193 0.150 Uiso 1 1 calc R . .
H65B H -0.1185 0.2278 0.8415 0.150 Uiso 1 1 calc R . .
H65C H -0.0684 0.2623 0.8033 0.150 Uiso 1 1 calc R . .
C66 C -0.2686(7) 0.2271(4) 0.7222(4) 0.154(5) Uani 1 1 d . . .
H66A H -0.2677 0.2575 0.7221 0.231 Uiso 1 1 calc R . .
H66B H -0.3176 0.2172 0.7488 0.231 Uiso 1 1 calc R . .
H66C H -0.2908 0.2170 0.6836 0.231 Uiso 1 1 calc R . .
C67 C -0.0298(4) 0.06432(15) 0.6851(2) 0.0308(12) Uani 1 1 d . . .
C68 C -0.0721(4) 0.07336(16) 0.6388(2) 0.0365(14) Uani 1 1 d . . .
C69 C -0.2775(7) 0.1042(4) 0.5829(4) 0.161(5) Uani 1 1 d . . .
H69A H -0.2685 0.1253 0.6129 0.242 Uiso 1 1 calc R . .
H69B H -0.3212 0.0816 0.5953 0.242 Uiso 1 1 calc R . .
H69C H -0.3115 0.1167 0.5479 0.242 Uiso 1 1 calc R . .
C70 C -0.0772(6) 0.1209(2) 0.5283(3) 0.079(2) Uani 1 1 d . . .
H70A H -0.0120 0.1088 0.5172 0.119 Uiso 1 1 calc R . .
H70B H -0.0611 0.1454 0.5522 0.119 Uiso 1 1 calc R . .
H70C H -0.1217 0.1290 0.4940 0.119 Uiso 1 1 calc R . .
C71 C -0.1607(13) 0.0349(3) 0.5312(4) 0.250(10) Uani 1 1 d . . .
H71A H -0.2046 0.0389 0.4953 0.375 Uiso 1 1 calc R . .
H71B H -0.1940 0.0147 0.5550 0.375 Uiso 1 1 calc R . .
H71C H -0.0918 0.0244 0.5230 0.375 Uiso 1 1 calc R . .
C72 C 0.1496(4) 0.09635(15) 0.76765(19) 0.0308(12) Uani 1 1 d . . .
C73 C 0.2170(4) 0.12336(16) 0.7729(2) 0.0321(13) Uani 1 1 d . . .
C74 C 0.4471(5) 0.14103(19) 0.7965(3) 0.0630(19) Uani 1 1 d . . .
H74A H 0.4501 0.1249 0.8319 0.094 Uiso 1 1 calc R . .
H74B H 0.5004 0.1629 0.8002 0.094 Uiso 1 1 calc R . .
H74C H 0.4602 0.1227 0.7646 0.094 Uiso 1 1 calc R . .
C75 C 0.2840(5) 0.19639(16) 0.8446(2) 0.0469(16) Uani 1 1 d . . .
H75A H 0.2145 0.2089 0.8362 0.070 Uiso 1 1 calc R . .
H75B H 0.3363 0.2184 0.8518 0.070 Uiso 1 1 calc R . .
H75C H 0.2838 0.1787 0.8785 0.070 Uiso 1 1 calc R . .
C76 C 0.3131(5) 0.19562(18) 0.7167(2) 0.0606(19) Uani 1 1 d . . .
H76A H 0.3169 0.1770 0.6839 0.091 Uiso 1 1 calc R . .
H76B H 0.3728 0.2147 0.7190 0.091 Uiso 1 1 calc R . .
H76C H 0.2477 0.2115 0.7119 0.091 Uiso 1 1 calc R . .
C77 C 0.2854(9) 0.0057(3) 0.9711(5) 0.189(5) Uani 1 1 d GU . .
C78 C 0.3738(9) 0.0065(3) 0.9410(5) 0.304(8) Uiso 1 1 d GU . .
H78 H 0.4103 -0.0185 0.9346 0.365 Uiso 1 1 calc R . .
C79 C 0.4086(8) 0.0439(4) 0.9201(4) 0.359(13) Uiso 1 1 d GU . .
H79 H 0.4709 0.0444 0.8973 0.431 Uiso 1 1 calc R . .
C80 C 0.3552(10) 0.0805(3) 0.9294(4) 0.198(5) Uani 1 1 d GU . .
H80 H 0.3851 0.1077 0.9185 0.237 Uiso 1 1 calc R . .
C81 C 0.2668(10) 0.0796(3) 0.9596(5) 0.313(8) Uiso 1 1 d GU . .
H81 H 0.2361 0.1063 0.9721 0.375 Uiso 1 1 calc R . .
C82 C 0.2319(8) 0.0422(4) 0.9804(5) 0.345(8) Uani 1 1 d GU . .
H82 H 0.1721 0.0420 1.0050 0.414 Uiso 1 1 calc R . .
C83 C 0.2619(10) -0.0275(4) 0.9996(6) 0.212(7) Uani 1 1 d . . .
H83A H 0.2966 -0.0518 0.9845 0.318 Uiso 1 1 calc R . .
H83B H 0.1859 -0.0317 0.9954 0.318 Uiso 1 1 calc R . .
H83C H 0.2857 -0.0239 1.0401 0.318 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
Si1 C58 1.841(6) . ?
Si1 C61 1.853(6) . ?
Si1 C59 1.855(6) . ?
Si1 C60 1.858(6) . ?
Si2 C66 1.827(8) . ?
Si2 C65 1.850(7) . ?
Si2 C63 1.854(6) . ?
Si2 C64 1.884(7) . ?
Si3 C71 1.781(9) . ?
Si3 C70 1.809(7) . ?
Si3 C68 1.858(5) . ?
Si3 C69 1.887(10) . ?
Si4 C74 1.842(6) . ?
Si4 C76 1.843(6) . ?
Si4 C73 1.845(6) . ?
Si4 C75 1.852(5) . ?
Al1 N1 1.833(4) . ?
Al1 N2 1.841(4) . ?
Al1 C57 1.978(5) . ?
Al1 C62 2.000(6) . ?
Al1 Na1 3.565(2) . ?
Al2 N4 1.839(4) . ?
Al2 N3 1.843(4) . ?
Al2 C67 1.982(5) . ?
Al2 C72 1.993(6) . ?
Al2 Na2 2.886(5) . ?
Al2 Na1 3.566(2) . ?
Na1 C57 2.728(5) . ?
Na1 C67 2.746(5) . ?
Na1 C72 2.766(5) . ?
Na1 C62 2.784(5) . ?
Na1 C58 2.809(6) . ?
Na1 C68 2.831(5) . ?
Na1 C73 2.951(5) . ?
Na1 C63 2.982(6) . ?
Na2 C81 2.679(12) . ?
Na2 N3 2.693(6) . ?
Na2 C29 2.746(7) . ?
Na2 C72 2.750(6) . ?
Na2 C80 2.772(10) . ?
Na2 C30 2.819(7) . ?
Na2 C82 2.821(12) . ?
Na2 N4 2.851(6) . ?
Na2 C79 2.995(12) . ?
Na2 C77 3.041(11) . ?
Na2 C78 3.123(12) . ?
N1 C1 1.420(6) . ?
N1 C5 1.442(6) . ?
N2 C17 1.428(6) . ?
N2 C2 1.428(6) . ?
N3 C29 1.419(6) . ?
N3 C33 1.444(6) . ?
N4 C45 1.428(6) . ?
N4 C30 1.434(6) . ?
C1 C2 1.343(7) . ?
C1 C3 1.519(7) . ?
C2 C4 1.508(7) . ?
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 1.386(8) . ?
C5 C10 1.415(7) . ?
C6 C7 1.403(8) . ?
C6 C11 1.502(8) . ?
C7 C8 1.388(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.362(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(8) . ?
C9 H9 0.9500 . ?
C10 C14 1.487(8) . ?
C11 C12 1.524(8) . ?
C11 C13 1.531(8) . ?
C11 H11 1.0000 . ?
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 C16 1.501(8) . ?
C14 C15 1.546(8) . ?
C14 H14 1.0000 . ?
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 C18 1.397(7) . ?
C17 C22 1.400(7) . ?
C18 C19 1.365(8) . ?
C18 C23 1.520(9) . ?
C19 C20 1.355(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.350(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.414(9) . ?
C21 H21 0.9500 . ?
C22 C26 1.517(9) . ?
C23 C24 1.495(9) . ?
C23 C25 1.508(9) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.514(9) . ?
C26 C27 1.533(9) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.342(7) . ?
C29 C31 1.528(7) . ?
C30 C32 1.520(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.400(7) . ?
C33 C38 1.433(7) . ?
C34 C35 1.401(7) . ?
C34 C39 1.504(8) . ?
C35 C36 1.365(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.349(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.392(7) . ?
C37 H37 0.9500 . ?
C38 C42 1.489(7) . ?
C39 C41 1.508(9) . ?
C39 C40 1.520(9) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C44 1.514(8) . ?
C42 C43 1.527(8) . ?
C42 H42 1.0000 . ?
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 C50 1.403(7) . ?
C45 C46 1.404(7) . ?
C46 C47 1.425(8) . ?
C46 C51 1.515(8) . ?
C47 C48 1.374(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.351(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.374(8) . ?
C49 H49 0.9500 . ?
C50 C54 1.534(9) . ?
C51 C52 1.520(8) . ?
C51 C53 1.548(8) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.515(10) . ?
C54 C56 1.540(10) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.227(6) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.196(7) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.207(6) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.225(7) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C83 1.311(12) . ?
C77 C78 1.3900 . ?
C77 C82 1.3900 . ?
C78 C79 1.3900 . ?
C78 H78 0.9500 . ?
C79 C80 1.3900 . ?
C79 H79 1.0000 . ?
C80 C81 1.3900 . ?
C80 H80 1.0000 . ?
C81 C82 1.3900 . ?
C81 H81 1.0000 . ?
C82 H82 1.0000 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 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
C58 Si1 C61 109.4(3) . . ?
C58 Si1 C59 108.3(3) . . ?
C61 Si1 C59 110.9(3) . . ?
C58 Si1 C60 108.2(3) . . ?
C61 Si1 C60 109.8(3) . . ?
C59 Si1 C60 110.2(3) . . ?
C66 Si2 C65 114.0(4) . . ?
C66 Si2 C63 111.1(3) . . ?
C65 Si2 C63 108.4(3) . . ?
C66 Si2 C64 108.5(5) . . ?
C65 Si2 C64 107.6(4) . . ?
C63 Si2 C64 107.0(3) . . ?
C71 Si3 C70 111.9(5) . . ?
C71 Si3 C68 108.3(3) . . ?
C70 Si3 C68 110.3(3) . . ?
C71 Si3 C69 110.0(6) . . ?
C70 Si3 C69 109.6(4) . . ?
C68 Si3 C69 106.7(3) . . ?
C74 Si4 C76 108.8(3) . . ?
C74 Si4 C73 109.2(3) . . ?
C76 Si4 C73 108.6(2) . . ?
C74 Si4 C75 111.0(3) . . ?
C76 Si4 C75 111.9(3) . . ?
C73 Si4 C75 107.2(3) . . ?
N1 Al1 N2 89.07(18) . . ?
N1 Al1 C57 120.4(2) . . ?
N2 Al1 C57 122.04(19) . . ?
N1 Al1 C62 113.5(2) . . ?
N2 Al1 C62 112.1(2) . . ?
C57 Al1 C62 100.5(2) . . ?
N1 Al1 Na1 134.05(13) . . ?
N2 Al1 Na1 136.24(14) . . ?
C57 Al1 Na1 49.39(14) . . ?
C62 Al1 Na1 51.08(14) . . ?
N4 Al2 N3 88.99(18) . . ?
N4 Al2 C67 121.3(2) . . ?
N3 Al2 C67 120.7(2) . . ?
N4 Al2 C72 114.17(19) . . ?
N3 Al2 C72 112.3(2) . . ?
C67 Al2 C72 100.2(2) . . ?
N4 Al2 Na2 70.29(16) . . ?
N3 Al2 Na2 65.15(15) . . ?
C67 Al2 Na2 165.48(18) . . ?
C72 Al2 Na2 65.68(16) . . ?
N4 Al2 Na1 133.21(14) . . ?
N3 Al2 Na1 137.15(14) . . ?
C67 Al2 Na1 49.89(15) . . ?
C72 Al2 Na1 50.51(13) . . ?
Na2 Al2 Na1 116.19(10) . . ?
C57 Na1 C67 136.23(16) . . ?
C57 Na1 C72 134.38(17) . . ?
C67 Na1 C72 67.22(15) . . ?
C57 Na1 C62 67.37(16) . . ?
C67 Na1 C62 132.76(17) . . ?
C72 Na1 C62 131.98(16) . . ?
C57 Na1 C58 25.55(13) . . ?
C67 Na1 C58 117.54(16) . . ?
C72 Na1 C58 116.49(17) . . ?
C62 Na1 C58 92.92(17) . . ?
C57 Na1 C68 116.46(16) . . ?
C67 Na1 C68 24.93(13) . . ?
C72 Na1 C68 92.08(16) . . ?
C62 Na1 C68 116.81(16) . . ?
C58 Na1 C68 105.59(16) . . ?
C57 Na1 C73 114.54(16) . . ?
C67 Na1 C73 91.60(15) . . ?
C72 Na1 C73 24.46(13) . . ?
C62 Na1 C73 116.27(15) . . ?
C58 Na1 C73 104.20(16) . . ?
C68 Na1 C73 116.33(16) . . ?
C57 Na1 C63 90.98(17) . . ?
C67 Na1 C63 114.68(17) . . ?
C72 Na1 C63 115.21(16) . . ?
C62 Na1 C63 23.62(14) . . ?
C58 Na1 C63 116.52(17) . . ?
C68 Na1 C63 106.75(17) . . ?
C73 Na1 C63 107.85(15) . . ?
C57 Na1 Al1 33.39(12) . . ?
C67 Na1 Al1 147.94(12) . . ?
C72 Na1 Al1 144.74(13) . . ?
C62 Na1 Al1 33.98(12) . . ?
C58 Na1 Al1 58.94(12) . . ?
C68 Na1 Al1 123.18(12) . . ?
C73 Na1 Al1 120.45(12) . . ?
C63 Na1 Al1 57.60(12) . . ?
C57 Na1 Al2 150.39(13) . . ?
C67 Na1 Al2 33.52(11) . . ?
C72 Na1 Al2 33.79(11) . . ?
C62 Na1 Al2 142.22(13) . . ?
C58 Na1 Al2 124.85(13) . . ?
C68 Na1 Al2 58.44(11) . . ?
C73 Na1 Al2 58.25(11) . . ?
C63 Na1 Al2 118.62(13) . . ?
Al1 Na1 Al2 175.92(7) . . ?
C81 Na2 N3 169.6(3) . . ?
C81 Na2 C29 139.7(3) . . ?
N3 Na2 C29 30.22(13) . . ?
C81 Na2 C72 118.0(3) . . ?
N3 Na2 C72 71.67(17) . . ?
C29 Na2 C72 97.1(2) . . ?
C81 Na2 C80 29.48(11) . . ?
N3 Na2 C80 155.3(4) . . ?
C29 Na2 C80 153.6(3) . . ?
C72 Na2 C80 107.6(2) . . ?
C81 Na2 C30 122.3(4) . . ?
N3 Na2 C30 50.07(15) . . ?
C29 Na2 C30 27.86(15) . . ?
C72 Na2 C30 95.8(2) . . ?
C80 Na2 C30 150.4(3) . . ?
C81 Na2 C82 29.13(12) . . ?
N3 Na2 C82 140.5(3) . . ?
C29 Na2 C82 111.1(3) . . ?
C72 Na2 C82 144.8(3) . . ?
C80 Na2 C82 50.98(16) . . ?
C30 Na2 C82 99.6(3) . . ?
C81 Na2 N4 122.5(3) . . ?
N3 Na2 N4 55.40(14) . . ?
C29 Na2 N4 49.70(15) . . ?
C72 Na2 N4 70.11(17) . . ?
C80 Na2 N4 148.8(4) . . ?
C30 Na2 N4 29.30(13) . . ?
C82 Na2 N4 112.6(3) . . ?
C81 Na2 Al2 147.2(3) . . ?
N3 Na2 Al2 38.39(10) . . ?
C29 Na2 Al2 56.88(14) . . ?
C72 Na2 Al2 41.34(13) . . ?
C80 Na2 Al2 148.8(2) . . ?
C30 Na2 Al2 56.07(13) . . ?
C82 Na2 Al2 149.7(3) . . ?
N4 Na2 Al2 37.39(10) . . ?
C81 Na2 C79 49.83(14) . . ?
N3 Na2 C79 130.4(3) . . ?
C29 Na2 C79 129.3(3) . . ?
C72 Na2 C79 119.2(3) . . ?
C80 Na2 C79 27.55(10) . . ?
C30 Na2 C79 144.0(3) . . ?
C82 Na2 C79 57.01(14) . . ?
N4 Na2 C79 169.4(3) . . ?
Al2 Na2 C79 153.1(2) . . ?
C81 Na2 C77 49.29(16) . . ?
N3 Na2 C77 121.8(2) . . ?
C29 Na2 C77 98.1(2) . . ?
C72 Na2 C77 164.5(3) . . ?
C80 Na2 C77 56.92(15) . . ?
C30 Na2 C77 99.2(2) . . ?
C82 Na2 C77 27.10(10) . . ?
N4 Na2 C77 123.0(3) . . ?
Al2 Na2 C77 154.2(2) . . ?
C79 Na2 C77 47.01(14) . . ?
C81 Na2 C78 56.64(15) . . ?
N3 Na2 C78 118.4(2) . . ?
C29 Na2 C78 106.1(3) . . ?
C72 Na2 C78 143.4(3) . . ?
C80 Na2 C78 47.76(15) . . ?
C30 Na2 C78 117.9(3) . . ?
C82 Na2 C78 47.45(15) . . ?
N4 Na2 C78 145.9(3) . . ?
Al2 Na2 C78 156.1(2) . . ?
C79 Na2 C78 26.16(10) . . ?
C77 Na2 C78 26.02(9) . . ?
C1 N1 C5 117.5(4) . . ?
C1 N1 Al1 110.0(3) . . ?
C5 N1 Al1 130.2(3) . . ?
C17 N2 C2 119.3(4) . . ?
C17 N2 Al1 128.5(3) . . ?
C2 N2 Al1 109.5(3) . . ?
C29 N3 C33 118.5(4) . . ?
C29 N3 Al2 110.1(3) . . ?
C33 N3 Al2 127.6(3) . . ?
C29 N3 Na2 77.0(3) . . ?
C33 N3 Na2 131.4(3) . . ?
Al2 N3 Na2 76.46(16) . . ?
C45 N4 C30 117.3(4) . . ?
C45 N4 Al2 131.1(3) . . ?
C30 N4 Al2 109.4(3) . . ?
C45 N4 Na2 133.0(3) . . ?
C30 N4 Na2 74.1(3) . . ?
Al2 N4 Na2 72.32(16) . . ?
C2 C1 N1 115.8(4) . . ?
C2 C1 C3 126.1(5) . . ?
N1 C1 C3 118.1(4) . . ?
C1 C2 N2 115.6(4) . . ?
C1 C2 C4 126.4(5) . . ?
N2 C2 C4 117.8(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 . . ?
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 C10 121.5(5) . . ?
C6 C5 N1 119.4(5) . . ?
C10 C5 N1 119.1(5) . . ?
C5 C6 C7 117.5(6) . . ?
C5 C6 C11 122.4(5) . . ?
C7 C6 C11 120.1(6) . . ?
C8 C7 C6 120.6(7) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C7 121.0(7) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 120.5(7) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C5 118.9(6) . . ?
C9 C10 C14 118.5(6) . . ?
C5 C10 C14 122.6(5) . . ?
C6 C11 C12 112.1(5) . . ?
C6 C11 C13 112.8(5) . . ?
C12 C11 C13 110.6(5) . . ?
C6 C11 H11 107.0 . . ?
C12 C11 H11 107.0 . . ?
C13 C11 H11 107.0 . . ?
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 . . ?
C10 C14 C16 113.3(5) . . ?
C10 C14 C15 111.3(6) . . ?
C16 C14 C15 108.0(6) . . ?
C10 C14 H14 108.0 . . ?
C16 C14 H14 108.0 . . ?
C15 C14 H14 108.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 118.7(5) . . ?
C18 C17 N2 120.4(5) . . ?
C22 C17 N2 120.9(5) . . ?
C19 C18 C17 119.3(6) . . ?
C19 C18 C23 119.7(6) . . ?
C17 C18 C23 120.9(5) . . ?
C20 C19 C18 122.5(7) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C21 C20 C19 119.8(7) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.4(7) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 119.1(6) . . ?
C17 C22 C26 122.5(6) . . ?
C21 C22 C26 118.5(6) . . ?
C24 C23 C25 109.9(7) . . ?
C24 C23 C18 113.0(7) . . ?
C25 C23 C18 114.1(6) . . ?
C24 C23 H23 106.4 . . ?
C25 C23 H23 106.4 . . ?
C18 C23 H23 106.4 . . ?
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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C22 113.2(7) . . ?
C28 C26 C27 109.7(6) . . ?
C22 C26 C27 111.8(6) . . ?
C28 C26 H26 107.3 . . ?
C22 C26 H26 107.3 . . ?
C27 C26 H26 107.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N3 115.5(4) . . ?
C30 C29 C31 125.5(5) . . ?
N3 C29 C31 118.6(5) . . ?
C30 C29 Na2 79.1(3) . . ?
N3 C29 Na2 72.8(3) . . ?
C31 C29 Na2 110.6(4) . . ?
C29 C30 N4 116.0(4) . . ?
C29 C30 C32 125.4(5) . . ?
N4 C30 C32 118.5(5) . . ?
C29 C30 Na2 73.1(3) . . ?
N4 C30 Na2 76.6(3) . . ?
C32 C30 Na2 116.0(4) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 119.8(5) . . ?
C34 C33 N3 121.3(5) . . ?
C38 C33 N3 118.9(5) . . ?
C33 C34 C35 118.1(5) . . ?
C33 C34 C39 120.8(5) . . ?
C35 C34 C39 121.1(6) . . ?
C36 C35 C34 121.6(6) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C37 C36 C35 120.7(6) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 121.5(6) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C37 C38 C33 118.2(5) . . ?
C37 C38 C42 118.6(5) . . ?
C33 C38 C42 123.2(5) . . ?
C34 C39 C41 112.8(6) . . ?
C34 C39 C40 111.2(5) . . ?
C41 C39 C40 110.0(6) . . ?
C34 C39 H39 107.5 . . ?
C41 C39 H39 107.5 . . ?
C40 C39 H39 107.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 C44 111.6(5) . . ?
C38 C42 C43 112.6(5) . . ?
C44 C42 C43 110.8(5) . . ?
C38 C42 H42 107.2 . . ?
C44 C42 H42 107.2 . . ?
C43 C42 H42 107.2 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C45 C46 119.3(5) . . ?
C50 C45 N4 120.2(5) . . ?
C46 C45 N4 120.5(5) . . ?
C45 C46 C47 118.9(6) . . ?
C45 C46 C51 121.7(5) . . ?
C47 C46 C51 119.4(5) . . ?
C48 C47 C46 119.1(6) . . ?
C48 C47 H47 120.5 . . ?
C46 C47 H47 120.5 . . ?
C49 C48 C47 121.6(7) . . ?
C49 C48 H48 119.2 . . ?
C47 C48 H48 119.2 . . ?
C48 C49 C50 121.1(7) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C49 C50 C45 120.0(6) . . ?
C49 C50 C54 118.3(6) . . ?
C45 C50 C54 121.7(6) . . ?
C46 C51 C52 111.8(5) . . ?
C46 C51 C53 111.7(5) . . ?
C52 C51 C53 109.6(5) . . ?
C46 C51 H51 107.9 . . ?
C52 C51 H51 107.9 . . ?
C53 C51 H51 107.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C50 111.8(6) . . ?
C55 C54 C56 111.1(6) . . ?
C50 C54 C56 112.3(7) . . ?
C55 C54 H54 107.1 . . ?
C50 C54 H54 107.1 . . ?
C56 C54 H54 107.1 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 Al1 178.0(4) . . ?
C58 C57 Na1 80.9(3) . . ?
Al1 C57 Na1 97.2(2) . . ?
C57 C58 Si1 173.6(5) . . ?
C57 C58 Na1 73.6(3) . . ?
Si1 C58 Na1 112.5(2) . . ?
Si1 C59 H59A 109.5 . . ?
Si1 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
Si1 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si1 C60 H60A 109.5 . . ?
Si1 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
Si1 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si1 C61 H61A 109.5 . . ?
Si1 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
Si1 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 Al1 177.6(5) . . ?
C63 C62 Na1 87.5(4) . . ?
Al1 C62 Na1 94.94(19) . . ?
C62 C63 Si2 178.7(5) . . ?
C62 C63 Na1 68.9(3) . . ?
Si2 C63 Na1 112.3(2) . . ?
Si2 C64 H64A 109.5 . . ?
Si2 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
Si2 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si2 C65 H65A 109.5 . . ?
Si2 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
Si2 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si2 C66 H66A 109.5 . . ?
Si2 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
Si2 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 Al2 177.6(5) . . ?
C68 C67 Na1 81.5(3) . . ?
Al2 C67 Na1 96.59(19) . . ?
C67 C68 Si3 174.6(5) . . ?
C67 C68 Na1 73.6(3) . . ?
Si3 C68 Na1 111.8(2) . . ?
Si3 C69 H69A 109.5 . . ?
Si3 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
Si3 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si3 C70 H70A 109.5 . . ?
Si3 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
Si3 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si3 C71 H71A 109.5 . . ?
Si3 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
Si3 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 Al2 177.3(4) . . ?
C73 C72 Na2 105.1(4) . . ?
Al2 C72 Na2 72.98(18) . . ?
C73 C72 Na1 86.3(3) . . ?
Al2 C72 Na1 95.70(18) . . ?
Na2 C72 Na1 168.7(2) . . ?
C72 C73 Si4 178.1(5) . . ?
C72 C73 Na1 69.3(3) . . ?
Si4 C73 Na1 111.4(2) . . ?
Si4 C74 H74A 109.5 . . ?
Si4 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
Si4 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Si4 C75 H75A 109.5 . . ?
Si4 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
Si4 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Si4 C76 H76A 109.5 . . ?
Si4 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
Si4 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C83 C77 C78 120.8(10) . . ?
C83 C77 C82 118.2(10) . . ?
C78 C77 C82 120.0 . . ?
C83 C77 Na2 133.3(10) . . ?
C78 C77 Na2 80.3(4) . . ?
C82 C77 Na2 67.6(4) . . ?
C79 C78 C77 120.0 . . ?
C79 C78 Na2 71.8(3) . . ?
C77 C78 Na2 73.7(4) . . ?
C79 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
Na2 C78 H78 126.4 . . ?
C78 C79 C80 120.0 . . ?
C78 C79 Na2 82.1(3) . . ?
C80 C79 Na2 67.3(4) . . ?
C78 C79 H79 120.0 . . ?
C80 C79 H79 120.0 . . ?
Na2 C79 H79 120.0 . . ?
C79 C80 C81 120.0 . . ?
C79 C80 Na2 85.2(4) . . ?
C81 C80 Na2 71.6(4) . . ?
C79 C80 H80 119.8 . . ?
C81 C80 H80 119.8 . . ?
Na2 C80 H80 119.8 . . ?
C80 C81 C82 120.0 . . ?
C80 C81 Na2 78.9(4) . . ?
C82 C81 Na2 81.1(4) . . ?
C80 C81 H81 119.6 . . ?
C82 C81 H81 119.6 . . ?
Na2 C81 H81 119.6 . . ?
C81 C82 C77 120.0 . . ?
C81 C82 Na2 69.8(4) . . ?
C77 C82 Na2 85.3(4) . . ?
C81 C82 H82 119.9 . . ?
C77 C82 H82 119.9 . . ?
Na2 C82 H82 119.9 . . ?
C77 C83 H83A 109.5 . . ?
C77 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C77 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        24.96
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.077
_chemical_properties_physical    'Air-sensitive, Moisture-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_7
_database_code_depnum_ccdc_archive 'CCDC 932646'
_audit_update_record             
;
2015-01-19 deposited with the CCDC.
2015-06-18 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 H50 Al N2 Na'
_chemical_formula_weight         656.83

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'
Al Al 0.0645 0.0514 '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'

_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                   8.841(4)
_cell_length_b                   12.395(6)
_cell_length_c                   18.281(9)
_cell_angle_alpha                84.253(6)
_cell_angle_beta                 87.165(6)
_cell_angle_gamma                76.832(7)
_cell_volume                     1940.0(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red-purple
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9721
_exptl_absorpt_correction_T_max  0.9766
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12559
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_sigmaI/netI    0.1107
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         25.07
_reflns_number_total             6682
_reflns_number_gt                3625
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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)+(0.0570P)²+0.0000P] 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         6682
_refine_ls_number_parameters     443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1597
_refine_ls_wR_factor_gt          0.1332
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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 1.01479(10) 0.79338(7) 0.24448(5) 0.0354(3) Uani 1 1 d . . .
Na1 Na 1.32207(17) 0.89049(13) 0.27213(8) 0.0724(5) Uani 1 1 d . . .
N1 N 0.8052(3) 0.80367(19) 0.24732(12) 0.0346(6) Uani 1 1 d . . .
N2 N 1.0448(3) 0.65898(19) 0.20610(12) 0.0341(6) Uani 1 1 d . . .
C1 C 0.7736(4) 0.7085(2) 0.21785(15) 0.0382(7) Uani 1 1 d . . .
C2 C 0.8982(4) 0.6341(3) 0.19639(15) 0.0394(8) Uani 1 1 d . . .
C3 C 0.6078(4) 0.7059(3) 0.2063(2) 0.0589(10) Uani 1 1 d . . .
H3A H 0.6046 0.6406 0.1807 0.088 Uiso 1 1 calc R . .
H3B H 0.5575 0.7736 0.1765 0.088 Uiso 1 1 calc R . .
H3C H 0.5528 0.7016 0.2540 0.088 Uiso 1 1 calc R . .
C4 C 0.8948(4) 0.5321(3) 0.15794(19) 0.0605(10) Uani 1 1 d . . .
H4A H 0.7868 0.5269 0.1533 0.091 Uiso 1 1 calc R . .
H4B H 0.9515 0.4655 0.1867 0.091 Uiso 1 1 calc R . .
H4C H 0.9439 0.5380 0.1089 0.091 Uiso 1 1 calc R . .
C5 C 0.6840(3) 0.8762(2) 0.28287(15) 0.0347(7) Uani 1 1 d . . .
C6 C 0.6336(4) 0.8472(3) 0.35529(16) 0.0457(8) Uani 1 1 d . . .
C7 C 0.5130(4) 0.9214(4) 0.38772(18) 0.0587(10) Uani 1 1 d . . .
H7 H 0.4813 0.9035 0.4400 0.070 Uiso 1 1 calc R . .
C8 C 0.4424(4) 1.0222(3) 0.3516(2) 0.0590(10) Uani 1 1 d . . .
H8 H 0.3713 1.0797 0.3795 0.071 Uiso 1 1 calc R . .
C9 C 0.4944(4) 1.0512(3) 0.28191(19) 0.0512(9) Uani 1 1 d . . .
H9 H 0.4540 1.1284 0.2587 0.061 Uiso 1 1 calc R . .
C10 C 0.6150(3) 0.9806(2) 0.24649(16) 0.0389(7) Uani 1 1 d . . .
C11 C 0.7142(5) 0.7417(3) 0.3985(2) 0.0702(12) Uani 1 1 d . . .
H11 H 0.8087 0.7089 0.3689 0.084 Uiso 1 1 calc R . .
C12 C 0.7700(7) 0.7638(5) 0.4713(2) 0.126(2) Uani 1 1 d . . .
H12A H 0.8283 0.8226 0.4632 0.189 Uiso 1 1 calc R . .
H12B H 0.8374 0.6957 0.4936 0.189 Uiso 1 1 calc R . .
H12C H 0.6803 0.7876 0.5043 0.189 Uiso 1 1 calc R . .
C13 C 0.6173(7) 0.6549(4) 0.4103(3) 0.1152(18) Uani 1 1 d . . .
H13A H 0.5248 0.6829 0.4406 0.173 Uiso 1 1 calc R . .
H13B H 0.6789 0.5865 0.4353 0.173 Uiso 1 1 calc R . .
H13C H 0.5854 0.6391 0.3626 0.173 Uiso 1 1 calc R . .
C14 C 0.6700(4) 1.0167(3) 0.16991(17) 0.0469(8) Uani 1 1 d . . .
H14 H 0.7640 0.9594 0.1567 0.056 Uiso 1 1 calc R . .
C15 C 0.5490(4) 1.0223(4) 0.11269(19) 0.0734(12) Uani 1 1 d . . .
H15A H 0.5197 0.9505 0.1146 0.110 Uiso 1 1 calc R . .
H15B H 0.5923 1.0397 0.0637 0.110 Uiso 1 1 calc R . .
H15C H 0.4571 1.0805 0.1228 0.110 Uiso 1 1 calc R . .
C16 C 0.7184(5) 1.1279(3) 0.1684(2) 0.0765(12) Uani 1 1 d . . .
H16A H 0.6270 1.1869 0.1779 0.115 Uiso 1 1 calc R . .
H16B H 0.7645 1.1451 0.1200 0.115 Uiso 1 1 calc R . .
H16C H 0.7948 1.1228 0.2064 0.115 Uiso 1 1 calc R . .
C17 C 1.1850(3) 0.5801(2) 0.19336(16) 0.0363(7) Uani 1 1 d . . .
C18 C 1.2705(4) 0.5895(2) 0.12708(16) 0.0394(8) Uani 1 1 d . . .
C19 C 1.4127(4) 0.5169(3) 0.1180(2) 0.0517(9) Uani 1 1 d . . .
H19 H 1.4702 0.5236 0.0731 0.062 Uiso 1 1 calc R . .
C20 C 1.4723(4) 0.4365(3) 0.1711(2) 0.0611(10) Uani 1 1 d . . .
H20 H 1.5715 0.3889 0.1640 0.073 Uiso 1 1 calc R . .
C21 C 1.3888(5) 0.4244(3) 0.2350(2) 0.0638(10) Uani 1 1 d . . .
H21 H 1.4303 0.3669 0.2717 0.077 Uiso 1 1 calc R . .
C22 C 1.2443(4) 0.4941(3) 0.24778(17) 0.0498(9) Uani 1 1 d . . .
C23 C 1.2103(4) 0.6750(3) 0.06440(15) 0.0440(8) Uani 1 1 d . . .
H23 H 1.1064 0.7185 0.0806 0.053 Uiso 1 1 calc R . .
C24 C 1.1857(5) 0.6211(3) -0.00437(18) 0.0687(11) Uani 1 1 d . . .
H24A H 1.2859 0.5788 -0.0223 0.103 Uiso 1 1 calc R . .
H24B H 1.1404 0.6790 -0.0426 0.103 Uiso 1 1 calc R . .
H24C H 1.1153 0.5709 0.0077 0.103 Uiso 1 1 calc R . .
C25 C 1.3150(5) 0.7577(3) 0.04651(19) 0.0697(12) Uani 1 1 d . . .
H25A H 1.3330 0.7890 0.0916 0.105 Uiso 1 1 calc R . .
H25B H 1.2645 0.8178 0.0108 0.105 Uiso 1 1 calc R . .
H25C H 1.4147 0.7191 0.0257 0.105 Uiso 1 1 calc R . .
C26 C 1.1551(5) 0.4766(3) 0.31899(18) 0.0729(12) Uani 1 1 d . . .
H26 H 1.0568 0.5356 0.3185 0.087 Uiso 1 1 calc R . .
C27 C 1.2464(7) 0.4876(4) 0.3847(2) 0.1088(19) Uani 1 1 d . . .
H27A H 1.3336 0.4230 0.3915 0.163 Uiso 1 1 calc R . .
H27B H 1.1785 0.4914 0.4289 0.163 Uiso 1 1 calc R . .
H27C H 1.2860 0.5556 0.3764 0.163 Uiso 1 1 calc R . .
C28 C 1.1114(7) 0.3630(4) 0.3278(2) 0.115(2) Uani 1 1 d . . .
H28A H 1.0523 0.3556 0.2853 0.172 Uiso 1 1 calc R . .
H28B H 1.0478 0.3572 0.3728 0.172 Uiso 1 1 calc R . .
H28C H 1.2061 0.3038 0.3308 0.172 Uiso 1 1 calc R . .
C29 C 1.0862(4) 0.9152(3) 0.18578(17) 0.0452(8) Uani 1 1 d . . .
C30 C 1.1117(4) 0.9983(3) 0.15199(18) 0.0468(8) Uani 1 1 d . . .
C31 C 1.1398(4) 1.0978(3) 0.10915(18) 0.0450(8) Uani 1 1 d . . .
C32 C 1.1574(4) 1.1003(3) 0.03303(19) 0.0560(9) Uani 1 1 d . . .
H32 H 1.1438 1.0396 0.0081 0.067 Uiso 1 1 calc R . .
C33 C 1.1950(4) 1.1924(3) -0.0056(2) 0.0694(11) Uani 1 1 d . . .
H33 H 1.2055 1.1956 -0.0577 0.083 Uiso 1 1 calc R . .
C34 C 1.2176(4) 1.2793(3) 0.0298(3) 0.0736(12) Uani 1 1 d . . .
H34 H 1.2477 1.3406 0.0024 0.088 Uiso 1 1 calc R . .
C35 C 1.1969(4) 1.2784(3) 0.1043(3) 0.0658(11) Uani 1 1 d . . .
H35 H 1.2095 1.3399 0.1285 0.079 Uiso 1 1 calc R . .
C36 C 1.1577(4) 1.1880(3) 0.1441(2) 0.0545(9) Uani 1 1 d . . .
H36 H 1.1428 1.1875 0.1960 0.065 Uiso 1 1 calc R . .
C37 C 1.1116(4) 0.7954(3) 0.33922(18) 0.0475(8) Uani 1 1 d . . .
C38 C 1.1514(4) 0.8009(3) 0.40073(19) 0.0524(9) Uani 1 1 d . . .
C39 C 1.1907(4) 0.8000(4) 0.47675(19) 0.0582(10) Uani 1 1 d . . .
C40 C 1.2336(6) 0.7032(4) 0.5206(2) 0.0834(14) Uani 1 1 d . . .
H40 H 1.2374 0.6347 0.5007 0.100 Uiso 1 1 calc R . .
C41 C 1.2715(6) 0.7015(5) 0.5927(2) 0.1078(18) Uani 1 1 d . . .
H41 H 1.3062 0.6329 0.6215 0.129 Uiso 1 1 calc R . .
C42 C 1.2586(7) 0.7998(6) 0.6222(3) 0.1062(18) Uani 1 1 d . . .
H42 H 1.2806 0.7997 0.6726 0.127 Uiso 1 1 calc R . .
C43 C 1.2150(6) 0.8972(5) 0.5809(3) 0.0976(17) Uani 1 1 d . . .
H43 H 1.2080 0.9650 0.6023 0.117 Uiso 1 1 calc R . .
C44 C 1.1802(5) 0.9000(4) 0.5077(2) 0.0739(12) Uani 1 1 d . . .
H44 H 1.1495 0.9691 0.4789 0.089 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
Al1 N1 1.827(3) . ?
Al1 N2 1.831(3) . ?
Al1 C29 1.968(3) . ?
Al1 C37 1.975(4) . ?
Al1 Na1 3.291(2) . ?
Na1 C37 2.615(3) . ?
Na1 C29 2.622(4) . ?
Na1 C8 2.706(4) 1_655 ?
Na1 C9 2.793(3) 1_655 ?
Na1 C7 2.876(4) 1_655 ?
Na1 C30 2.959(4) . ?
Na1 C38 2.988(4) . ?
Na1 C10 3.044(3) 1_655 ?
Na1 C6 3.124(4) 1_655 ?
N1 C5 1.410(4) . ?
N1 C1 1.432(3) . ?
N2 C17 1.418(4) . ?
N2 C2 1.423(4) . ?
C1 C2 1.336(4) . ?
C1 C3 1.500(4) . ?
C2 C4 1.513(4) . ?
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 C10 1.412(4) . ?
C5 C6 1.414(4) . ?
C6 C7 1.391(5) . ?
C6 C11 1.505(5) . ?
C6 Na1 3.124(4) 1_455 ?
C7 C8 1.381(5) . ?
C7 Na1 2.876(4) 1_455 ?
C7 H7 1.0000 . ?
C8 C9 1.374(4) . ?
C8 Na1 2.707(4) 1_455 ?
C8 H8 1.0000 . ?
C9 C10 1.394(4) . ?
C9 Na1 2.793(3) 1_455 ?
C9 H9 1.0000 . ?
C10 C14 1.517(4) . ?
C10 Na1 3.044(3) 1_455 ?
C11 C12 1.513(6) . ?
C11 C13 1.515(5) . ?
C11 H11 1.0000 . ?
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(5) . ?
C14 C16 1.532(4) . ?
C14 H14 1.0000 . ?
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 C18 1.405(4) . ?
C17 C22 1.409(4) . ?
C18 C19 1.383(4) . ?
C18 C23 1.510(4) . ?
C19 C20 1.354(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.364(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(5) . ?
C21 H21 0.9500 . ?
C22 C26 1.511(5) . ?
C23 C24 1.528(4) . ?
C23 C25 1.533(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.514(6) . ?
C26 C28 1.534(5) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.207(4) . ?
C30 C31 1.457(4) . ?
C31 C36 1.385(4) . ?
C31 C32 1.391(4) . ?
C32 C33 1.379(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.366(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.364(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.207(4) . ?
C38 C39 1.448(5) . ?
C39 C40 1.363(5) . ?
C39 C44 1.395(5) . ?
C40 C41 1.373(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.361(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.345(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(6) . ?
C43 H43 0.9500 . ?
C44 H44 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
N1 Al1 N2 89.71(11) . . ?
N1 Al1 C29 115.68(13) . . ?
N2 Al1 C29 118.27(12) . . ?
N1 Al1 C37 116.57(12) . . ?
N2 Al1 C37 117.18(13) . . ?
C29 Al1 C37 100.58(13) . . ?
N1 Al1 Na1 152.03(9) . . ?
N2 Al1 Na1 118.25(9) . . ?
C29 Al1 Na1 52.80(10) . . ?
C37 Al1 Na1 52.60(9) . . ?
C37 Na1 C29 70.80(11) . . ?
C37 Na1 C8 116.34(12) . 1_655 ?
C29 Na1 C8 136.63(14) . 1_655 ?
C37 Na1 C9 144.09(12) . 1_655 ?
C29 Na1 C9 124.38(12) . 1_655 ?
C8 Na1 C9 28.87(9) 1_655 1_655 ?
C37 Na1 C7 104.71(12) . 1_655 ?
C29 Na1 C7 161.46(13) . 1_655 ?
C8 Na1 C7 28.45(10) 1_655 1_655 ?
C9 Na1 C7 49.53(10) 1_655 1_655 ?
C37 Na1 C30 92.68(11) . . ?
C29 Na1 C30 24.01(8) . . ?
C8 Na1 C30 118.08(13) 1_655 . ?
C9 Na1 C30 100.75(11) 1_655 . ?
C7 Na1 C30 146.53(12) 1_655 . ?
C37 Na1 C38 23.71(9) . . ?
C29 Na1 C38 92.63(11) . . ?
C8 Na1 C38 94.24(11) 1_655 . ?
C9 Na1 C38 123.02(11) 1_655 . ?
C7 Na1 C38 81.09(10) 1_655 . ?
C30 Na1 C38 112.07(10) . . ?
C37 Na1 C10 160.10(11) . 1_655 ?
C29 Na1 C10 128.92(10) . 1_655 ?
C8 Na1 C10 49.24(9) 1_655 1_655 ?
C9 Na1 C10 27.20(8) 1_655 1_655 ?
C7 Na1 C10 55.86(9) 1_655 1_655 ?
C30 Na1 C10 106.30(10) . 1_655 ?
C38 Na1 C10 136.87(10) . 1_655 ?
C37 Na1 C6 114.26(11) . 1_655 ?
C29 Na1 C6 171.51(11) . 1_655 ?
C8 Na1 C6 48.49(11) 1_655 1_655 ?
C9 Na1 C6 55.88(10) 1_655 1_655 ?
C7 Na1 C6 26.39(9) 1_655 1_655 ?
C30 Na1 C6 152.93(9) . 1_655 ?
C38 Na1 C6 93.61(10) . 1_655 ?
C10 Na1 C6 46.63(8) 1_655 1_655 ?
C37 Na1 Al1 36.87(8) . . ?
C29 Na1 Al1 36.73(7) . . ?
C8 Na1 Al1 145.85(9) 1_655 . ?
C9 Na1 Al1 156.99(10) 1_655 . ?
C7 Na1 Al1 141.57(8) 1_655 . ?
C30 Na1 Al1 60.61(7) . . ?
C38 Na1 Al1 60.49(7) . . ?
C10 Na1 Al1 162.32(8) 1_655 . ?
C6 Na1 Al1 145.33(8) 1_655 . ?
C5 N1 C1 119.3(2) . . ?
C5 N1 Al1 130.53(19) . . ?
C1 N1 Al1 109.28(19) . . ?
C17 N2 C2 120.8(2) . . ?
C17 N2 Al1 129.57(19) . . ?
C2 N2 Al1 109.32(19) . . ?
C2 C1 N1 115.6(3) . . ?
C2 C1 C3 125.5(3) . . ?
N1 C1 C3 118.6(3) . . ?
C1 C2 N2 116.0(3) . . ?
C1 C2 C4 125.5(3) . . ?
N2 C2 C4 118.3(3) . . ?
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 . . ?
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 . . ?
N1 C5 C10 119.6(2) . . ?
N1 C5 C6 120.8(3) . . ?
C10 C5 C6 119.6(3) . . ?
C7 C6 C5 118.6(3) . . ?
C7 C6 C11 120.2(3) . . ?
C5 C6 C11 121.1(3) . . ?
C7 C6 Na1 66.78(19) . 1_455 ?
C5 C6 Na1 79.18(17) . 1_455 ?
C11 C6 Na1 127.7(2) . 1_455 ?
C8 C7 C6 122.0(3) . . ?
C8 C7 Na1 69.0(2) . 1_455 ?
C6 C7 Na1 86.8(2) . 1_455 ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
Na1 C7 H7 118.9 1_455 . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 Na1 79.1(2) . 1_455 ?
C7 C8 Na1 82.6(2) . 1_455 ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
Na1 C8 H8 119.7 1_455 . ?
C8 C9 C10 121.6(3) . . ?
C8 C9 Na1 72.07(19) . 1_455 ?
C10 C9 Na1 86.48(19) . 1_455 ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
Na1 C9 H9 119.0 1_455 . ?
C9 C10 C5 119.1(3) . . ?
C9 C10 C14 119.7(3) . . ?
C5 C10 C14 121.2(3) . . ?
C9 C10 Na1 66.32(17) . 1_455 ?
C5 C10 Na1 82.26(16) . 1_455 ?
C14 C10 Na1 121.78(19) . 1_455 ?
C6 C11 C12 112.0(4) . . ?
C6 C11 C13 113.5(3) . . ?
C12 C11 C13 110.2(3) . . ?
C6 C11 H11 106.9 . . ?
C12 C11 H11 106.9 . . ?
C13 C11 H11 106.9 . . ?
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 . . ?
C10 C14 C15 112.1(3) . . ?
C10 C14 C16 111.0(3) . . ?
C15 C14 C16 110.8(3) . . ?
C10 C14 H14 107.5 . . ?
C15 C14 H14 107.5 . . ?
C16 C14 H14 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 118.9(3) . . ?
C18 C17 N2 120.2(3) . . ?
C22 C17 N2 120.9(3) . . ?
C19 C18 C17 119.3(3) . . ?
C19 C18 C23 118.6(3) . . ?
C17 C18 C23 122.0(3) . . ?
C20 C19 C18 121.9(3) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C21 119.5(4) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 121.7(3) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C17 118.6(3) . . ?
C21 C22 C26 119.9(3) . . ?
C17 C22 C26 121.5(3) . . ?
C18 C23 C24 112.0(3) . . ?
C18 C23 C25 112.1(3) . . ?
C24 C23 C25 110.7(3) . . ?
C18 C23 H23 107.3 . . ?
C24 C23 H23 107.3 . . ?
C25 C23 H23 107.3 . . ?
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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C27 111.3(4) . . ?
C22 C26 C28 112.1(3) . . ?
C27 C26 C28 109.2(3) . . ?
C22 C26 H26 108.0 . . ?
C27 C26 H26 108.0 . . ?
C28 C26 H26 108.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Al1 171.6(3) . . ?
C30 C29 Na1 93.9(2) . . ?
Al1 C29 Na1 90.48(13) . . ?
C29 C30 C31 178.1(4) . . ?
C29 C30 Na1 62.1(2) . . ?
C31 C30 Na1 119.6(2) . . ?
C36 C31 C32 119.6(3) . . ?
C36 C31 C30 120.3(3) . . ?
C32 C31 C30 120.1(3) . . ?
C33 C32 C31 118.8(3) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C34 C33 C32 121.2(4) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C35 C34 C33 120.3(4) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 119.8(4) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C31 120.4(3) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C38 C37 Al1 171.5(3) . . ?
C38 C37 Na1 95.7(2) . . ?
Al1 C37 Na1 90.53(12) . . ?
C37 C38 C39 174.7(4) . . ?
C37 C38 Na1 60.6(2) . . ?
C39 C38 Na1 124.5(2) . . ?
C40 C39 C44 118.2(3) . . ?
C40 C39 C38 121.7(4) . . ?
C44 C39 C38 120.1(4) . . ?
C39 C40 C41 122.0(4) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C42 C41 C40 118.9(5) . . ?
C42 C41 H41 120.6 . . ?
C40 C41 H41 120.6 . . ?
C43 C42 C41 120.8(4) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 120.9(5) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C43 C44 C39 119.1(4) . . ?
C43 C44 H44 120.4 . . ?
C39 C44 H44 120.4 . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.047
_chemical_properties_physical    'Air-sensitive, Moisture-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_8
_database_code_depnum_ccdc_archive 'CCDC 1044207'
_audit_update_record             
;
2015-01-19 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C114 H172 Al2 N4 Na2 O2'
_chemical_formula_weight         1730.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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           Orthorhombic
_symmetry_space_group_name_H-M   'Pbca '

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                   19.7833(17)
_cell_length_b                   19.3362(17)
_cell_length_c                   28.545(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10919.6(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3792
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9757
_exptl_absorpt_correction_T_max  0.9797
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71292
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         25.32
_reflns_number_total             9957
_reflns_number_gt                6778
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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)+(0.0000P)²+24.8512P] 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         9957
_refine_ls_number_parameters     575
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0689
_refine_ls_wR_factor_ref         0.1505
_refine_ls_wR_factor_gt          0.1309
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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 0.03112(4) 0.88753(4) 0.44494(3) 0.0280(2) Uani 1 1 d . . .
Na1 Na 0.00625(6) 0.94493(6) 0.55486(4) 0.0373(3) Uani 1 1 d . . .
O1 O 0.02426(18) 0.90058(14) 0.62731(9) 0.0733(9) Uani 1 1 d . . .
N1 N 0.06595(11) 0.83356(12) 0.39795(8) 0.0273(5) Uani 1 1 d . . .
N2 N 0.00246(11) 0.72515(12) 0.31397(8) 0.0272(5) Uani 1 1 d . . .
C1 C 0.02172(14) 0.83309(15) 0.35534(9) 0.0279(6) Uani 1 1 d . . .
C2 C -0.01216(13) 0.76113(14) 0.35006(9) 0.0261(6) Uani 1 1 d . . .
C3 C 0.05916(15) 0.85135(16) 0.30996(10) 0.0352(7) Uani 1 1 d . . .
H3A H 0.0743 0.8996 0.3113 0.053 Uiso 1 1 calc R . .
H3B H 0.0287 0.8453 0.2832 0.053 Uiso 1 1 calc R . .
H3C H 0.0984 0.8209 0.3064 0.053 Uiso 1 1 calc R . .
C4 C -0.06131(14) 0.74032(16) 0.38788(10) 0.0318(7) Uani 1 1 d . . .
H4A H -0.1065 0.7575 0.3800 0.048 Uiso 1 1 calc R . .
H4B H -0.0469 0.7602 0.4179 0.048 Uiso 1 1 calc R . .
H4C H -0.0624 0.6898 0.3904 0.048 Uiso 1 1 calc R . .
C5 C 0.12800(14) 0.79530(16) 0.39613(9) 0.0302(7) Uani 1 1 d . . .
C6 C 0.18662(15) 0.82428(17) 0.37489(10) 0.0369(7) Uani 1 1 d . . .
C7 C 0.24365(16) 0.7829(2) 0.36879(11) 0.0477(9) Uani 1 1 d . . .
H7 H 0.2819 0.8014 0.3531 0.057 Uiso 1 1 calc R . .
C8 C 0.24603(17) 0.7157(2) 0.38493(12) 0.0493(9) Uani 1 1 d . . .
H8 H 0.2841 0.6873 0.3784 0.059 Uiso 1 1 calc R . .
C9 C 0.19292(16) 0.69043(19) 0.41042(11) 0.0430(8) Uani 1 1 d . . .
H9 H 0.1962 0.6456 0.4239 0.052 Uiso 1 1 calc R . .
C10 C 0.13389(15) 0.72914(16) 0.41714(10) 0.0341(7) Uani 1 1 d . . .
C11 C 0.19198(16) 0.90039(18) 0.36332(11) 0.0429(8) Uani 1 1 d . . .
H11 H 0.1455 0.9205 0.3650 0.052 Uiso 1 1 calc R . .
C12 C 0.23575(17) 0.9373(2) 0.40012(12) 0.0510(9) Uani 1 1 d . . .
H12A H 0.2160 0.9305 0.4313 0.077 Uiso 1 1 calc R . .
H12B H 0.2375 0.9869 0.3930 0.077 Uiso 1 1 calc R . .
H12C H 0.2816 0.9181 0.3995 0.077 Uiso 1 1 calc R . .
C13 C 0.22021(18) 0.9155(2) 0.31426(12) 0.0573(11) Uani 1 1 d . . .
H13A H 0.2678 0.9017 0.3129 0.086 Uiso 1 1 calc R . .
H13B H 0.2164 0.9651 0.3077 0.086 Uiso 1 1 calc R . .
H13C H 0.1945 0.8893 0.2909 0.086 Uiso 1 1 calc R . .
C14 C 0.08076(16) 0.70036(16) 0.45007(10) 0.0369(7) Uani 1 1 d . . .
H14 H 0.0404 0.7314 0.4485 0.044 Uiso 1 1 calc R . .
C15 C 0.05769(19) 0.62711(17) 0.43787(12) 0.0482(9) Uani 1 1 d . . .
H15A H 0.0415 0.6260 0.4054 0.072 Uiso 1 1 calc R . .
H15B H 0.0210 0.6133 0.4590 0.072 Uiso 1 1 calc R . .
H15C H 0.0957 0.5951 0.4414 0.072 Uiso 1 1 calc R . .
C16 C 0.10780(19) 0.7022(2) 0.50062(11) 0.0509(9) Uani 1 1 d . . .
H16A H 0.1457 0.6698 0.5036 0.076 Uiso 1 1 calc R . .
H16B H 0.0717 0.6888 0.5223 0.076 Uiso 1 1 calc R . .
H16C H 0.1232 0.7490 0.5081 0.076 Uiso 1 1 calc R . .
C17 C -0.02030(14) 0.65628(15) 0.30596(10) 0.0293(6) Uani 1 1 d . . .
C18 C 0.03108(15) 0.60546(16) 0.30366(10) 0.0330(7) Uani 1 1 d . . .
C19 C 0.01254(18) 0.53752(17) 0.29404(11) 0.0433(8) Uani 1 1 d . . .
H19 H 0.0464 0.5027 0.2932 0.052 Uiso 1 1 calc R . .
C20 C -0.05390(19) 0.51947(18) 0.28574(12) 0.0475(9) Uani 1 1 d . . .
H20 H -0.0656 0.4726 0.2801 0.057 Uiso 1 1 calc R . .
C21 C -0.10302(17) 0.56989(17) 0.28566(11) 0.0426(8) Uani 1 1 d . . .
H21 H -0.1484 0.5574 0.2787 0.051 Uiso 1 1 calc R . .
C22 C -0.08794(15) 0.63903(16) 0.29550(10) 0.0330(7) Uani 1 1 d . . .
C23 C 0.10441(15) 0.62615(17) 0.31031(11) 0.0386(8) Uani 1 1 d . . .
H23 H 0.1059 0.6613 0.3360 0.046 Uiso 1 1 calc R . .
C24 C 0.13191(16) 0.6606(2) 0.26620(12) 0.0507(9) Uani 1 1 d . . .
H24A H 0.1348 0.6264 0.2409 0.076 Uiso 1 1 calc R . .
H24B H 0.1770 0.6794 0.2726 0.076 Uiso 1 1 calc R . .
H24C H 0.1016 0.6982 0.2567 0.076 Uiso 1 1 calc R . .
C25 C 0.15086(18) 0.56657(19) 0.32460(13) 0.0565(10) Uani 1 1 d . . .
H25A H 0.1331 0.5445 0.3530 0.085 Uiso 1 1 calc R . .
H25B H 0.1963 0.5845 0.3308 0.085 Uiso 1 1 calc R . .
H25C H 0.1529 0.5325 0.2992 0.085 Uiso 1 1 calc R . .
C26 C -0.14378(15) 0.69249(17) 0.29105(11) 0.0377(7) Uani 1 1 d . . .
H26 H -0.1248 0.7384 0.3003 0.045 Uiso 1 1 calc R . .
C27 C -0.20457(16) 0.6771(2) 0.32302(13) 0.0527(10) Uani 1 1 d . . .
H27A H -0.2267 0.6344 0.3127 0.079 Uiso 1 1 calc R . .
H27B H -0.2368 0.7155 0.3214 0.079 Uiso 1 1 calc R . .
H27C H -0.1889 0.6715 0.3554 0.079 Uiso 1 1 calc R . .
C28 C -0.16782(16) 0.69754(19) 0.24008(11) 0.0456(8) Uani 1 1 d . . .
H28A H -0.1290 0.7066 0.2196 0.068 Uiso 1 1 calc R . .
H28B H -0.2005 0.7354 0.2371 0.068 Uiso 1 1 calc R . .
H28C H -0.1893 0.6539 0.2309 0.068 Uiso 1 1 calc R . .
C29 C -0.03852(15) 0.92341(15) 0.40230(10) 0.0332(7) Uani 1 1 d . . .
H29 H -0.0823 0.9094 0.4170 0.040 Uiso 1 1 calc R . .
C30 C -0.03516(15) 0.88654(15) 0.36270(10) 0.0324(7) Uani 1 1 d . . .
C31 C -0.08561(17) 0.89276(18) 0.32253(12) 0.0453(8) Uani 1 1 d . . .
H31A H -0.0843 0.8496 0.3039 0.054 Uiso 1 1 calc R . .
H31B H -0.0713 0.9311 0.3018 0.054 Uiso 1 1 calc R . .
C32 C -0.1599(2) 0.9061(2) 0.33860(14) 0.0669(12) Uani 1 1 d . . .
H32A H -0.1723 0.8710 0.3624 0.080 Uiso 1 1 calc R . .
H32B H -0.1623 0.9520 0.3538 0.080 Uiso 1 1 calc R . .
C33 C -0.2102(2) 0.9037(3) 0.30040(16) 0.0782(14) Uani 1 1 d . . .
H33A H -0.2069 0.8588 0.2840 0.094 Uiso 1 1 calc R . .
H33B H -0.2002 0.9407 0.2775 0.094 Uiso 1 1 calc R . .
C34 C -0.2810(2) 0.9131(4) 0.31906(19) 0.117(2) Uani 1 1 d . . .
H34A H -0.2921 0.8748 0.3402 0.176 Uiso 1 1 calc R . .
H34B H -0.3131 0.9137 0.2929 0.176 Uiso 1 1 calc R . .
H34C H -0.2839 0.9569 0.3362 0.176 Uiso 1 1 calc R . .
C35 C -0.00721(15) 0.83890(15) 0.49939(10) 0.0329(7) Uani 1 1 d . . .
C36 C -0.03706(16) 0.80607(16) 0.52842(11) 0.0364(7) Uani 1 1 d . . .
C37 C -0.07643(18) 0.76137(18) 0.56035(12) 0.0483(9) Uani 1 1 d . . .
H37A H -0.1059 0.7905 0.5802 0.058 Uiso 1 1 calc R . .
H37B H -0.0451 0.7358 0.5811 0.058 Uiso 1 1 calc R . .
C38 C -0.11998(19) 0.70971(19) 0.53309(14) 0.0566(10) Uani 1 1 d . . .
H38A H -0.0901 0.6799 0.5139 0.068 Uiso 1 1 calc R . .
H38B H -0.1441 0.6796 0.5556 0.068 Uiso 1 1 calc R . .
C39 C -0.17121(19) 0.7443(2) 0.50131(13) 0.0533(10) Uani 1 1 d . . .
H39A H -0.1991 0.7762 0.5203 0.064 Uiso 1 1 calc R . .
H39B H -0.1467 0.7724 0.4778 0.064 Uiso 1 1 calc R . .
C40 C -0.2175(2) 0.6945(2) 0.47594(18) 0.0858(15) Uani 1 1 d . . .
H40A H -0.1904 0.6606 0.4587 0.129 Uiso 1 1 calc R . .
H40B H -0.2461 0.7202 0.4539 0.129 Uiso 1 1 calc R . .
H40C H -0.2462 0.6705 0.4988 0.129 Uiso 1 1 calc R . .
C41 C 0.08695(15) 0.96158(15) 0.47357(10) 0.0317(7) Uani 1 1 d . . .
C42 C 0.12126(15) 1.00857(17) 0.48803(11) 0.0362(7) Uani 1 1 d . . .
C43 C 0.16440(18) 1.06679(19) 0.50284(14) 0.0552(10) Uani 1 1 d . . .
H43A H 0.1785 1.0923 0.4744 0.066 Uiso 1 1 calc R . .
H43B H 0.1364 1.0987 0.5218 0.066 Uiso 1 1 calc R . .
C44 C 0.2253(2) 1.0503(3) 0.5298(3) 0.131(3) Uani 1 1 d . . .
H44A H 0.2510 1.0942 0.5310 0.158 Uiso 1 1 calc R . .
H44B H 0.2089 1.0422 0.5621 0.158 Uiso 1 1 calc R . .
C45 C 0.2699(3) 1.0038(3) 0.5232(3) 0.158(4) Uani 1 1 d . . .
H45A H 0.2864 1.0105 0.4907 0.189 Uiso 1 1 calc R . .
H45B H 0.2454 0.9592 0.5233 0.189 Uiso 1 1 calc R . .
C46 C 0.3318(3) 0.9927(3) 0.5526(2) 0.125(2) Uani 1 1 d . . .
H46A H 0.3507 1.0376 0.5617 0.187 Uiso 1 1 calc R . .
H46B H 0.3655 0.9668 0.5345 0.187 Uiso 1 1 calc R . .
H46C H 0.3197 0.9665 0.5808 0.187 Uiso 1 1 calc R . .
C47 C -0.0884(3) 0.9332(2) 0.64825(15) 0.0805(14) Uani 1 1 d . . .
H47A H -0.0871 0.9769 0.6309 0.121 Uiso 1 1 calc R . .
H47B H -0.1187 0.9378 0.6752 0.121 Uiso 1 1 calc R . .
H47C H -0.1048 0.8963 0.6276 0.121 Uiso 1 1 calc R . .
C48 C -0.0164(3) 0.9150(3) 0.66560(15) 0.0963(18) Uani 1 1 d . . .
H48A H 0.0026 0.9544 0.6834 0.116 Uiso 1 1 calc R . .
H48B H -0.0183 0.8744 0.6866 0.116 Uiso 1 1 calc R . .
C49 C 0.0885(3) 0.8790(3) 0.63983(19) 0.1030(19) Uani 1 1 d . . .
H49A H 0.0849 0.8366 0.6592 0.124 Uiso 1 1 calc R . .
H49B H 0.1102 0.9152 0.6592 0.124 Uiso 1 1 calc R . .
C50 C 0.1324(3) 0.8641(3) 0.59785(18) 0.1016(19) Uani 1 1 d . . .
H50A H 0.1141 0.8245 0.5806 0.152 Uiso 1 1 calc R . .
H50B H 0.1785 0.8535 0.6083 0.152 Uiso 1 1 calc R . .
H50C H 0.1333 0.9048 0.5773 0.152 Uiso 1 1 calc R . .
C51 C 0.9867(2) 0.9475(2) 0.08163(15) 0.0728(12) Uani 1 1 d . . .
H51A H 1.0083 0.9904 0.0921 0.109 Uiso 1 1 calc R . .
H51B H 0.9397 0.9569 0.0730 0.109 Uiso 1 1 calc R . .
H51C H 1.0110 0.9292 0.0544 0.109 Uiso 1 1 calc R . .
C52 C 0.98851(18) 0.89516(18) 0.12061(12) 0.0479(9) Uani 1 1 d . . .
C53 C 1.04785(19) 0.8597(2) 0.13111(13) 0.0542(10) Uani 1 1 d . . .
H53 H 1.0874 0.8677 0.1130 0.065 Uiso 1 1 calc R . .
C54 C 1.0496(2) 0.8129(2) 0.16765(14) 0.0589(10) Uani 1 1 d . . .
H54 H 1.0905 0.7893 0.1747 0.071 Uiso 1 1 calc R . .
C55 C 0.9928(2) 0.8003(2) 0.19399(13) 0.0557(10) Uani 1 1 d . . .
H55 H 0.9941 0.7676 0.2189 0.067 Uiso 1 1 calc R . .
C56 C 0.9341(2) 0.83523(19) 0.18405(13) 0.0530(9) Uani 1 1 d . . .
H56 H 0.8946 0.8271 0.2022 0.064 Uiso 1 1 calc R . .
C57 C 0.93251(18) 0.88193(18) 0.14792(13) 0.0502(9) Uani 1 1 d . . .
H57 H 0.8916 0.9059 0.1415 0.060 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
Al1 N1 1.834(2) . ?
Al1 C29 1.965(3) . ?
Al1 C35 1.969(3) . ?
Al1 C41 1.984(3) . ?
Al1 Na1 3.3230(15) 5_576 ?
Al1 Na1 3.3644(14) . ?
Na1 O1 2.267(3) . ?
Na1 C35 2.604(3) . ?
Na1 C41 2.707(3) 5_576 ?
Na1 C41 2.835(3) . ?
Na1 C29 2.896(3) 5_576 ?
Na1 C36 2.918(3) . ?
Na1 C42 2.945(3) 5_576 ?
Na1 Al1 3.3229(15) 5_576 ?
Na1 Na1 3.796(2) 5_576 ?
O1 C49 1.385(5) . ?
O1 C48 1.386(5) . ?
N1 C5 1.434(4) . ?
N1 C1 1.498(3) . ?
N2 C2 1.276(3) . ?
N2 C17 1.424(4) . ?
C1 C3 1.533(4) . ?
C1 C30 1.542(4) . ?
C1 C2 1.552(4) . ?
C2 C4 1.508(4) . ?
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 C10 1.418(4) . ?
C5 C6 1.424(4) . ?
C6 C7 1.394(5) . ?
C6 C11 1.512(5) . ?
C7 C8 1.379(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.368(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.400(4) . ?
C9 H9 0.9500 . ?
C10 C14 1.516(4) . ?
C11 C13 1.536(4) . ?
C11 C12 1.537(4) . ?
C11 H11 1.0000 . ?
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 1.528(4) . ?
C14 C16 1.539(4) . ?
C14 H14 1.0000 . ?
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 C22 1.411(4) . ?
C17 C18 1.415(4) . ?
C18 C19 1.391(4) . ?
C18 C23 1.517(4) . ?
C19 C20 1.381(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.398(4) . ?
C21 H21 0.9500 . ?
C22 C26 1.518(4) . ?
C23 C24 1.525(5) . ?
C23 C25 1.529(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.534(4) . ?
C26 C27 1.539(4) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.338(4) . ?
C29 Na1 2.896(3) 5_576 ?
C29 H29 1.0000 . ?
C30 C31 1.525(4) . ?
C31 C32 1.562(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.476(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.511(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.199(4) . ?
C36 C37 1.478(4) . ?
C37 C38 1.532(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.516(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.514(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.207(4) . ?
C41 Na1 2.707(3) 5_576 ?
C42 C43 1.475(4) . ?
C42 Na1 2.945(3) 5_576 ?
C43 C44 1.466(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.273(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.501(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.547(7) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.508(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.504(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C57 1.378(5) . ?
C52 C53 1.392(5) . ?
C53 C54 1.380(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.375(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.373(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.371(5) . ?
C56 H56 0.9500 . ?
C57 H57 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
N1 Al1 C29 90.64(12) . . ?
N1 Al1 C35 116.77(12) . . ?
C29 Al1 C35 112.81(13) . . ?
N1 Al1 C41 120.18(12) . . ?
C29 Al1 C41 113.00(13) . . ?
C35 Al1 C41 103.53(13) . . ?
N1 Al1 Na1 129.77(8) . 5_576 ?
C29 Al1 Na1 60.06(9) . 5_576 ?
C35 Al1 Na1 112.25(9) . 5_576 ?
C41 Al1 Na1 54.53(9) . 5_576 ?
N1 Al1 Na1 157.64(8) . . ?
C29 Al1 Na1 111.02(10) . . ?
C35 Al1 Na1 50.57(9) . . ?
C41 Al1 Na1 57.27(9) . . ?
Na1 Al1 Na1 69.16(4) 5_576 . ?
O1 Na1 C35 105.84(11) . . ?
O1 Na1 C41 129.29(11) . 5_576 ?
C35 Na1 C41 105.89(10) . 5_576 ?
O1 Na1 C41 134.52(12) . . ?
C35 Na1 C41 69.47(9) . . ?
C41 Na1 C41 93.57(9) 5_576 . ?
O1 Na1 C29 84.99(10) . 5_576 ?
C35 Na1 C29 166.30(10) . 5_576 ?
C41 Na1 C29 71.92(9) 5_576 5_576 ?
C41 Na1 C29 96.99(9) . 5_576 ?
O1 Na1 C36 86.22(10) . . ?
C35 Na1 C36 24.24(9) . . ?
C41 Na1 C36 109.70(10) 5_576 . ?
C41 Na1 C36 93.33(9) . . ?
C29 Na1 C36 169.45(10) 5_576 . ?
O1 Na1 C42 129.01(12) . 5_576 ?
C35 Na1 C42 84.26(10) . 5_576 ?
C41 Na1 C42 24.19(8) 5_576 5_576 ?
C41 Na1 C42 96.17(9) . 5_576 ?
C29 Na1 C42 95.51(9) 5_576 5_576 ?
C36 Na1 C42 85.52(9) . 5_576 ?
O1 Na1 Al1 113.72(8) . 5_576 ?
C35 Na1 Al1 138.23(8) . 5_576 ?
C41 Na1 Al1 36.66(7) 5_576 5_576 ?
C41 Na1 Al1 90.91(7) . 5_576 ?
C29 Na1 Al1 36.02(6) 5_576 5_576 ?
C36 Na1 Al1 146.33(8) . 5_576 ?
C42 Na1 Al1 60.81(7) 5_576 5_576 ?
O1 Na1 Al1 134.67(9) . . ?
C35 Na1 Al1 35.73(7) . . ?
C41 Na1 Al1 92.31(7) 5_576 . ?
C41 Na1 Al1 36.07(6) . . ?
C29 Na1 Al1 130.66(7) 5_576 . ?
C36 Na1 Al1 59.88(7) . . ?
C42 Na1 Al1 80.69(7) 5_576 . ?
Al1 Na1 Al1 110.83(4) 5_576 . ?
O1 Na1 Na1 167.23(10) . 5_576 ?
C35 Na1 Na1 86.18(8) . 5_576 ?
C41 Na1 Na1 48.20(7) 5_576 5_576 ?
C41 Na1 Na1 45.38(6) . 5_576 ?
C29 Na1 Na1 82.50(7) 5_576 5_576 ?
C36 Na1 Na1 106.49(8) . 5_576 ?
C42 Na1 Na1 55.23(7) 5_576 5_576 ?
Al1 Na1 Na1 55.93(3) 5_576 5_576 ?
Al1 Na1 Na1 54.90(3) . 5_576 ?
C49 O1 C48 113.0(4) . . ?
C49 O1 Na1 119.6(3) . . ?
C48 O1 Na1 123.5(3) . . ?
C5 N1 C1 117.9(2) . . ?
C5 N1 Al1 129.92(18) . . ?
C1 N1 Al1 112.20(17) . . ?
C2 N2 C17 124.6(2) . . ?
N1 C1 C3 113.7(2) . . ?
N1 C1 C30 108.2(2) . . ?
C3 C1 C30 108.3(2) . . ?
N1 C1 C2 109.7(2) . . ?
C3 C1 C2 109.4(2) . . ?
C30 C1 C2 107.4(2) . . ?
N2 C2 C4 125.4(3) . . ?
N2 C2 C1 118.0(2) . . ?
C4 C2 C1 116.6(2) . . ?
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 . . ?
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 . . ?
C10 C5 C6 117.9(3) . . ?
C10 C5 N1 121.4(3) . . ?
C6 C5 N1 120.6(3) . . ?
C7 C6 C5 119.1(3) . . ?
C7 C6 C11 118.4(3) . . ?
C5 C6 C11 122.2(3) . . ?
C8 C7 C6 121.8(3) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 121.5(3) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C5 119.5(3) . . ?
C9 C10 C14 117.8(3) . . ?
C5 C10 C14 122.5(3) . . ?
C6 C11 C13 114.2(3) . . ?
C6 C11 C12 110.0(3) . . ?
C13 C11 C12 109.3(3) . . ?
C6 C11 H11 107.7 . . ?
C13 C11 H11 107.7 . . ?
C12 C11 H11 107.7 . . ?
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 . . ?
C10 C14 C15 114.0(3) . . ?
C10 C14 C16 109.4(3) . . ?
C15 C14 C16 109.8(3) . . ?
C10 C14 H14 107.8 . . ?
C15 C14 H14 107.8 . . ?
C16 C14 H14 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 120.5(3) . . ?
C22 C17 N2 123.7(3) . . ?
C18 C17 N2 115.4(2) . . ?
C19 C18 C17 118.4(3) . . ?
C19 C18 C23 121.7(3) . . ?
C17 C18 C23 119.9(3) . . ?
C20 C19 C18 121.6(3) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C21 C20 C19 119.6(3) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 121.8(3) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C17 118.1(3) . . ?
C21 C22 C26 118.6(3) . . ?
C17 C22 C26 123.1(3) . . ?
C18 C23 C24 110.7(3) . . ?
C18 C23 C25 114.2(3) . . ?
C24 C23 C25 109.6(3) . . ?
C18 C23 H23 107.4 . . ?
C24 C23 H23 107.4 . . ?
C25 C23 H23 107.4 . . ?
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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C28 110.4(3) . . ?
C22 C26 C27 112.8(3) . . ?
C28 C26 C27 109.4(3) . . ?
C22 C26 H26 108.0 . . ?
C28 C26 H26 108.0 . . ?
C27 C26 H26 108.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Al1 107.5(2) . . ?
C30 C29 Na1 144.5(2) . 5_576 ?
Al1 C29 Na1 83.93(10) . 5_576 ?
C30 C29 H29 104.6 . . ?
Al1 C29 H29 104.6 . . ?
Na1 C29 H29 104.6 5_576 . ?
C29 C30 C31 124.1(3) . . ?
C29 C30 C1 120.5(3) . . ?
C31 C30 C1 115.3(3) . . ?
C30 C31 C32 114.1(3) . . ?
C30 C31 H31A 108.7 . . ?
C32 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
C32 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C33 C32 C31 114.3(3) . . ?
C33 C32 H32A 108.7 . . ?
C31 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
C31 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C32 C33 C34 111.2(4) . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 Al1 171.1(3) . . ?
C36 C35 Na1 92.7(2) . . ?
Al1 C35 Na1 93.70(12) . . ?
C35 C36 C37 174.3(3) . . ?
C35 C36 Na1 63.1(2) . . ?
C37 C36 Na1 122.2(2) . . ?
C36 C37 C38 111.4(3) . . ?
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 . . ?
C39 C38 C37 113.1(3) . . ?
C39 C38 H38A 109.0 . . ?
C37 C38 H38A 109.0 . . ?
C39 C38 H38B 109.0 . . ?
C37 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C40 C39 C38 114.2(4) . . ?
C40 C39 H39A 108.7 . . ?
C38 C39 H39A 108.7 . . ?
C40 C39 H39B 108.7 . . ?
C38 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 Al1 175.6(3) . . ?
C42 C41 Na1 89.0(2) . 5_576 ?
Al1 C41 Na1 88.81(11) . 5_576 ?
C42 C41 Na1 97.0(2) . . ?
Al1 C41 Na1 86.66(11) . . ?
Na1 C41 Na1 86.43(9) 5_576 . ?
C41 C42 C43 176.6(3) . . ?
C41 C42 Na1 66.79(19) . 5_576 ?
C43 C42 Na1 112.4(2) . 5_576 ?
C44 C43 C42 117.4(4) . . ?
C44 C43 H43A 108.0 . . ?
C42 C43 H43A 108.0 . . ?
C44 C43 H43B 108.0 . . ?
C42 C43 H43B 108.0 . . ?
H43A C43 H43B 107.2 . . ?
C45 C44 C43 130.2(6) . . ?
C45 C44 H44A 104.7 . . ?
C43 C44 H44A 104.7 . . ?
C45 C44 H44B 104.7 . . ?
C43 C44 H44B 104.7 . . ?
H44A C44 H44B 105.7 . . ?
C44 C45 C46 125.7(6) . . ?
C44 C45 H45A 105.9 . . ?
C46 C45 H45A 105.9 . . ?
C44 C45 H45B 105.9 . . ?
C46 C45 H45B 105.9 . . ?
H45A C45 H45B 106.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O1 C48 C47 109.1(4) . . ?
O1 C48 H48A 109.9 . . ?
C47 C48 H48A 109.9 . . ?
O1 C48 H48B 109.9 . . ?
C47 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?
O1 C49 C50 112.4(4) . . ?
O1 C49 H49A 109.1 . . ?
C50 C49 H49A 109.1 . . ?
O1 C49 H49B 109.1 . . ?
C50 C49 H49B 109.1 . . ?
H49A C49 H49B 107.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C57 C52 C53 117.7(3) . . ?
C57 C52 C51 121.6(3) . . ?
C53 C52 C51 120.7(4) . . ?
C54 C53 C52 120.4(4) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C55 C54 C53 120.6(4) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C56 C55 C54 119.4(4) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
C57 C56 C55 119.9(4) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C52 122.0(4) . . ?
C56 C57 H57 119.0 . . ?
C52 C57 H57 119.0 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.32
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.211
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.056
_chemical_properties_physical    'Air-sensitive, Moisture-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_2
_database_code_depnum_ccdc_archive 'CCDC 1054517'
_audit_update_record             
;
2015-03-17 deposited with the CCDC.
2015-06-18 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 H40 Al Cl2 N2'
_chemical_formula_weight         502.50

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   12.542(2)
_cell_length_b                   21.514(4)
_cell_length_c                   10.581(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2855.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1076
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9468
_exptl_absorpt_correction_T_max  0.9597
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18172
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         25.16
_reflns_number_total             2630
_reflns_number_gt                1558
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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)+(0.0623P)²+1.2387P] 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         2630
_refine_ls_number_parameters     159
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1430
_refine_ls_wR_factor_gt          0.1127
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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
Al1 Al 0.33067(10) 0.2500 0.19660(12) 0.0360(3) Uani 1 2 d S . .
Cl1 Cl 0.35518(10) 0.2500 0.39526(11) 0.0577(4) Uani 1 2 d S . .
Cl2 Cl 0.16578(9) 0.2500 0.15984(13) 0.0625(4) Uani 1 2 d S . .
N1 N 0.41192(18) 0.31002(10) 0.1116(2) 0.0347(6) Uani 1 1 d . . .
C2 C 0.5845(3) 0.32060(15) -0.0016(3) 0.0569(10) Uani 1 1 d . . .
H1A H 0.5566 0.3601 -0.0278 0.085 Uiso 1 1 calc R . .
H1B H 0.6130 0.2991 -0.0736 0.085 Uiso 1 1 calc R . .
H1C H 0.6399 0.3269 0.0596 0.085 Uiso 1 1 calc R . .
C1 C 0.4971(2) 0.28267(13) 0.0558(3) 0.0355(7) Uani 1 1 d . . .
C3 C 0.3901(2) 0.37530(13) 0.0916(3) 0.0365(7) Uani 1 1 d . . .
C4 C 0.3359(2) 0.39248(14) -0.0195(3) 0.0431(8) Uani 1 1 d . . .
C5 C 0.3139(3) 0.45568(16) -0.0371(3) 0.0566(10) Uani 1 1 d . . .
H5 H 0.2790 0.4686 -0.1101 0.068 Uiso 1 1 calc R . .
C6 C 0.3429(3) 0.49876(16) 0.0514(4) 0.0607(10) Uani 1 1 d . . .
H6 H 0.3268 0.5405 0.0386 0.073 Uiso 1 1 calc R . .
C7 C 0.3954(3) 0.48103(15) 0.1584(3) 0.0547(9) Uani 1 1 d . . .
H7 H 0.4145 0.5111 0.2174 0.066 Uiso 1 1 calc R . .
C8 C 0.4211(2) 0.41914(14) 0.1816(3) 0.0406(8) Uani 1 1 d . . .
C9 C 0.3022(3) 0.34653(17) -0.1199(3) 0.0602(10) Uani 1 1 d . . .
H9 H 0.3218 0.3050 -0.0900 0.072 Uiso 1 1 calc R . .
C10 C 0.1813(3) 0.3470(2) -0.1401(4) 0.0864(14) Uani 1 1 d . . .
H10A H 0.1460 0.3406 -0.0607 0.130 Uiso 1 1 calc R . .
H10B H 0.1620 0.3144 -0.1976 0.130 Uiso 1 1 calc R . .
H10C H 0.1602 0.3864 -0.1747 0.130 Uiso 1 1 calc R . .
C11 C 0.3605(4) 0.3575(3) -0.2443(4) 0.1110(18) Uani 1 1 d . . .
H11A H 0.3382 0.3965 -0.2798 0.166 Uiso 1 1 calc R . .
H11B H 0.3441 0.3245 -0.3022 0.166 Uiso 1 1 calc R . .
H11C H 0.4360 0.3585 -0.2293 0.166 Uiso 1 1 calc R . .
C12 C 0.4820(3) 0.40203(16) 0.3000(3) 0.0488(9) Uani 1 1 d . . .
H12 H 0.4920 0.3569 0.2997 0.059 Uiso 1 1 calc R . .
C13 C 0.4206(4) 0.41878(19) 0.4189(3) 0.0801(13) Uani 1 1 d . . .
H13A H 0.4139 0.4631 0.4246 0.120 Uiso 1 1 calc R . .
H13B H 0.4581 0.4035 0.4915 0.120 Uiso 1 1 calc R . .
H13C H 0.3509 0.4004 0.4155 0.120 Uiso 1 1 calc R . .
C14 C 0.5925(3) 0.4321(2) 0.3009(4) 0.0802(13) Uani 1 1 d . . .
H14A H 0.5851 0.4765 0.3065 0.120 Uiso 1 1 calc R . .
H14B H 0.6295 0.4216 0.2244 0.120 Uiso 1 1 calc R . .
H14C H 0.6322 0.4172 0.3723 0.120 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
Al1 N1 1.875(2) . ?
Al1 N1 1.875(2) 7_565 ?
Al1 Cl2 2.1043(18) . ?
Al1 Cl1 2.1245(18) . ?
N1 C1 1.354(3) . ?
N1 C3 1.446(4) . ?
C2 C1 1.496(4) . ?
C2 H1A 0.9600 . ?
C2 H1B 0.9600 . ?
C2 H1C 0.9600 . ?
C1 C1 1.406(6) 7_565 ?
C3 C8 1.396(4) . ?
C3 C4 1.408(4) . ?
C4 C5 1.400(4) . ?
C4 C9 1.511(5) . ?
C5 C6 1.367(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.364(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.392(4) . ?
C7 H7 0.9300 . ?
C8 C12 1.513(4) . ?
C9 C11 1.525(6) . ?
C9 C10 1.531(5) . ?
C9 H9 0.9800 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.518(5) . ?
C12 C14 1.530(5) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 N1 87.06(15) . 7_565 ?
N1 Al1 Cl2 116.45(9) . . ?
N1 Al1 Cl2 116.46(9) 7_565 . ?
N1 Al1 Cl1 113.34(9) . . ?
N1 Al1 Cl1 113.34(9) 7_565 . ?
Cl2 Al1 Cl1 108.97(7) . . ?
C1 N1 C3 120.5(2) . . ?
C1 N1 Al1 109.77(18) . . ?
C3 N1 Al1 129.50(18) . . ?
C1 C2 H1A 109.5 . . ?
C1 C2 H1B 109.5 . . ?
H1A C2 H1B 109.5 . . ?
C1 C2 H1C 109.5 . . ?
H1A C2 H1C 109.5 . . ?
H1B C2 H1C 109.5 . . ?
N1 C1 C1 115.75(15) . 7_565 ?
N1 C1 C2 121.2(3) . . ?
C1 C1 C2 123.06(17) 7_565 . ?
C8 C3 C4 121.8(3) . . ?
C8 C3 N1 120.3(3) . . ?
C4 C3 N1 117.9(3) . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 C9 119.2(3) . . ?
C3 C4 C9 123.4(3) . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 121.7(3) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C7 C8 C3 117.5(3) . . ?
C7 C8 C12 119.7(3) . . ?
C3 C8 C12 122.7(3) . . ?
C4 C9 C11 111.8(3) . . ?
C4 C9 C10 111.8(3) . . ?
C11 C9 C10 110.7(3) . . ?
C4 C9 H9 107.5 . . ?
C11 C9 H9 107.5 . . ?
C10 C9 H9 107.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 C13 111.8(3) . . ?
C8 C12 C14 111.1(3) . . ?
C13 C12 C14 110.7(3) . . ?
C8 C12 H12 107.7 . . ?
C13 C12 H12 107.7 . . ?
C14 C12 H12 107.7 . . ?
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 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.16
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.053
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_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_1
_database_code_depnum_ccdc_archive 'CCDC 1054518'
_audit_update_record             
;
2015-03-17 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H48 Al Cl N2 O'
_chemical_formula_weight         539.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pbcn '

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                   26.279(3)
_cell_length_b                   15.6114(17)
_cell_length_c                   15.8183(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6489.4(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2336
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9508
_exptl_absorpt_correction_T_max  0.9540
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41355
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         25.11
_reflns_number_total             5787
_reflns_number_gt                3830
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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)+(0.0568P)²+3.0794P] 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         5787
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1359
_refine_ls_wR_factor_gt          0.1147
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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 0.33306(3) 0.25165(5) 1.01137(4) 0.03599(18) Uani 1 1 d . . .
Cl1 Cl 0.32212(3) 0.16106(5) 1.10920(4) 0.0635(2) Uani 1 1 d . . .
O1 O 0.28382(6) 0.33411(11) 1.03864(10) 0.0444(4) Uani 1 1 d . . .
N1 N 0.32415(7) 0.21970(12) 0.90213(11) 0.0372(4) Uani 1 1 d . . .
N2 N 0.39186(7) 0.30852(12) 0.99083(11) 0.0396(5) Uani 1 1 d . . .
C1 C 0.36022(9) 0.27069(16) 0.85510(14) 0.0406(6) Uani 1 1 d . . .
C2 C 0.39460(9) 0.31508(16) 0.90047(14) 0.0418(6) Uani 1 1 d . . .
C3 C 0.35136(12) 0.2801(2) 0.76158(16) 0.0640(8) Uani 1 1 d . . .
H3A H 0.3772 0.3162 0.7378 0.096 Uiso 1 1 calc R . .
H3B H 0.3185 0.3053 0.7520 0.096 Uiso 1 1 calc R . .
H3C H 0.3527 0.2247 0.7353 0.096 Uiso 1 1 calc R . .
C4 C 0.43211(11) 0.3779(2) 0.86387(18) 0.0662(8) Uani 1 1 d . . .
H4A H 0.4319 0.3735 0.8033 0.099 Uiso 1 1 calc R . .
H4B H 0.4656 0.3653 0.8848 0.099 Uiso 1 1 calc R . .
H4C H 0.4227 0.4350 0.8802 0.099 Uiso 1 1 calc R . .
C5 C 0.30048(9) 0.14769(15) 0.86252(14) 0.0386(5) Uani 1 1 d . . .
C6 C 0.32913(10) 0.08085(16) 0.82641(15) 0.0467(6) Uani 1 1 d . . .
C7 C 0.30418(11) 0.01270(17) 0.78748(17) 0.0560(7) Uani 1 1 d . . .
H7 H 0.3233 -0.0303 0.7620 0.067 Uiso 1 1 calc R . .
C8 C 0.25176(12) 0.00731(18) 0.78569(17) 0.0595(8) Uani 1 1 d . . .
H8 H 0.2357 -0.0387 0.7595 0.071 Uiso 1 1 calc R . .
C9 C 0.22373(10) 0.07122(18) 0.82330(16) 0.0521(7) Uani 1 1 d . . .
H9 H 0.1884 0.0672 0.8233 0.063 Uiso 1 1 calc R . .
C10 C 0.24652(9) 0.14147(16) 0.86119(14) 0.0427(6) Uani 1 1 d . . .
C11 C 0.38657(10) 0.07558(19) 0.83496(19) 0.0616(8) Uani 1 1 d . . .
H11 H 0.3986 0.1303 0.8577 0.074 Uiso 1 1 calc R . .
C12 C 0.41358(14) 0.0602(3) 0.7504(3) 0.1277(18) Uani 1 1 d . . .
H12A H 0.4497 0.0597 0.7592 0.192 Uiso 1 1 calc R . .
H12B H 0.4049 0.1052 0.7116 0.192 Uiso 1 1 calc R . .
H12C H 0.4030 0.0061 0.7275 0.192 Uiso 1 1 calc R . .
C13 C 0.39948(13) 0.0057(3) 0.8991(3) 0.1074(14) Uani 1 1 d . . .
H13A H 0.3831 0.0182 0.9519 0.161 Uiso 1 1 calc R . .
H13B H 0.4357 0.0037 0.9073 0.161 Uiso 1 1 calc R . .
H13C H 0.3878 -0.0486 0.8784 0.161 Uiso 1 1 calc R . .
C14 C 0.21259(9) 0.20976(18) 0.89905(16) 0.0513(7) Uani 1 1 d . . .
H14 H 0.2346 0.2512 0.9278 0.062 Uiso 1 1 calc R . .
C15 C 0.17617(14) 0.1732(2) 0.9649(2) 0.0969(12) Uani 1 1 d . . .
H15A H 0.1543 0.1317 0.9387 0.145 Uiso 1 1 calc R . .
H15B H 0.1560 0.2186 0.9883 0.145 Uiso 1 1 calc R . .
H15C H 0.1953 0.1462 1.0092 0.145 Uiso 1 1 calc R . .
C16 C 0.18324(16) 0.2580(2) 0.8312(2) 0.1032(13) Uani 1 1 d . . .
H16A H 0.2067 0.2820 0.7912 0.155 Uiso 1 1 calc R . .
H16B H 0.1639 0.3031 0.8569 0.155 Uiso 1 1 calc R . .
H16C H 0.1606 0.2192 0.8027 0.155 Uiso 1 1 calc R . .
C17 C 0.43654(8) 0.32571(16) 1.04092(14) 0.0417(6) Uani 1 1 d . . .
C18 C 0.44245(9) 0.40389(17) 1.08363(14) 0.0429(6) Uani 1 1 d . . .
C19 C 0.48540(10) 0.4167(2) 1.13416(17) 0.0572(7) Uani 1 1 d . . .
H19 H 0.4890 0.4681 1.1633 0.069 Uiso 1 1 calc R . .
C20 C 0.52233(11) 0.3553(2) 1.1417(2) 0.0725(9) Uani 1 1 d . . .
H20 H 0.5508 0.3651 1.1752 0.087 Uiso 1 1 calc R . .
C21 C 0.51700(11) 0.2796(2) 1.0994(2) 0.0738(9) Uani 1 1 d . . .
H21 H 0.5422 0.2381 1.1044 0.089 Uiso 1 1 calc R . .
C22 C 0.47447(10) 0.26271(19) 1.04859(18) 0.0577(7) Uani 1 1 d . . .
C23 C 0.40285(9) 0.47376(17) 1.07967(16) 0.0498(7) Uani 1 1 d . . .
H23 H 0.3828 0.4649 1.0281 0.060 Uiso 1 1 calc R . .
C24 C 0.36677(12) 0.4670(2) 1.1543(2) 0.0837(11) Uani 1 1 d . . .
H24A H 0.3520 0.4108 1.1557 0.126 Uiso 1 1 calc R . .
H24B H 0.3403 0.5090 1.1487 0.126 Uiso 1 1 calc R . .
H24C H 0.3852 0.4771 1.2058 0.126 Uiso 1 1 calc R . .
C25 C 0.42555(12) 0.56362(19) 1.0754(2) 0.0745(9) Uani 1 1 d . . .
H25A H 0.4431 0.5759 1.1272 0.112 Uiso 1 1 calc R . .
H25B H 0.3988 0.6047 1.0671 0.112 Uiso 1 1 calc R . .
H25C H 0.4491 0.5668 1.0290 0.112 Uiso 1 1 calc R . .
C26 C 0.47027(13) 0.1758(2) 1.0071(2) 0.0741(9) Uani 1 1 d . . .
H26 H 0.4384 0.1745 0.9750 0.089 Uiso 1 1 calc R . .
C27 C 0.46759(15) 0.1054(2) 1.0742(3) 0.1033(13) Uani 1 1 d . . .
H27A H 0.4984 0.1053 1.1067 0.155 Uiso 1 1 calc R . .
H27B H 0.4635 0.0508 1.0471 0.155 Uiso 1 1 calc R . .
H27C H 0.4392 0.1158 1.1109 0.155 Uiso 1 1 calc R . .
C28 C 0.51374(16) 0.1605(3) 0.9453(3) 0.1153(15) Uani 1 1 d . . .
H28A H 0.5137 0.2046 0.9030 0.173 Uiso 1 1 calc R . .
H28B H 0.5094 0.1057 0.9187 0.173 Uiso 1 1 calc R . .
H28C H 0.5455 0.1615 0.9752 0.173 Uiso 1 1 calc R . .
C29 C 0.24294(10) 0.3336(2) 1.10313(16) 0.0598(8) Uani 1 1 d . . .
H29A H 0.2562 0.3496 1.1582 0.072 Uiso 1 1 calc R . .
H29B H 0.2273 0.2775 1.1071 0.072 Uiso 1 1 calc R . .
C30 C 0.20565(13) 0.3987(2) 1.0720(2) 0.0845(11) Uani 1 1 d . . .
H30A H 0.1791 0.3714 1.0391 0.101 Uiso 1 1 calc R . .
H30B H 0.1901 0.4287 1.1191 0.101 Uiso 1 1 calc R . .
C31 C 0.23451(14) 0.4574(3) 1.0201(3) 0.0967(13) Uani 1 1 d . . .
H31A H 0.2482 0.5034 1.0543 0.116 Uiso 1 1 calc R . .
H31B H 0.2129 0.4820 0.9767 0.116 Uiso 1 1 calc R . .
C32 C 0.27623(10) 0.40747(17) 0.98116(17) 0.0497(6) Uani 1 1 d . . .
H32A H 0.2668 0.3880 0.9251 0.060 Uiso 1 1 calc R . .
H32B H 0.3070 0.4416 0.9770 0.060 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
Al1 N2 1.8115(19) . ?
Al1 N1 1.8136(19) . ?
Al1 O1 1.8756(17) . ?
Al1 Cl1 2.1160(9) . ?
O1 C32 1.476(3) . ?
O1 C29 1.481(3) . ?
N1 C5 1.429(3) . ?
N1 C1 1.444(3) . ?
N2 C2 1.435(3) . ?
N2 C17 1.442(3) . ?
C1 C2 1.346(3) . ?
C1 C3 1.505(3) . ?
C2 C4 1.506(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.408(3) . ?
C5 C10 1.421(3) . ?
C6 C7 1.393(4) . ?
C6 C11 1.518(4) . ?
C7 C8 1.381(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.376(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.386(3) . ?
C9 H9 0.9300 . ?
C10 C14 1.513(4) . ?
C11 C13 1.527(5) . ?
C11 C12 1.533(4) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C16 1.521(4) . ?
C14 C15 1.526(4) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.404(3) . ?
C17 C22 1.405(3) . ?
C18 C19 1.397(3) . ?
C18 C23 1.509(3) . ?
C19 C20 1.369(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.366(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.401(4) . ?
C21 H21 0.9300 . ?
C22 C26 1.512(4) . ?
C23 C24 1.518(4) . ?
C23 C25 1.526(4) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C28 1.522(5) . ?
C26 C27 1.529(5) . ?
C26 H26 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.494(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.445(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.479(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?

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 94.25(9) . . ?
N2 Al1 O1 107.05(9) . . ?
N1 Al1 O1 108.59(8) . . ?
N2 Al1 Cl1 125.07(7) . . ?
N1 Al1 Cl1 119.70(7) . . ?
O1 Al1 Cl1 101.35(6) . . ?
C32 O1 C29 109.27(18) . . ?
C32 O1 Al1 118.96(13) . . ?
C29 O1 Al1 130.94(16) . . ?
C5 N1 C1 119.56(18) . . ?
C5 N1 Al1 133.64(15) . . ?
C1 N1 Al1 104.74(14) . . ?
C2 N2 C17 119.56(18) . . ?
C2 N2 Al1 104.85(14) . . ?
C17 N2 Al1 133.43(15) . . ?
C2 C1 N1 116.7(2) . . ?
C2 C1 C3 125.3(2) . . ?
N1 C1 C3 117.3(2) . . ?
C1 C2 N2 117.4(2) . . ?
C1 C2 C4 124.7(2) . . ?
N2 C2 C4 117.5(2) . . ?
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 . . ?
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 C10 118.5(2) . . ?
C6 C5 N1 121.9(2) . . ?
C10 C5 N1 119.6(2) . . ?
C7 C6 C5 119.6(2) . . ?
C7 C6 C11 117.8(2) . . ?
C5 C6 C11 122.4(2) . . ?
C8 C7 C6 121.7(3) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C9 C8 C7 118.8(2) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C8 C9 C10 122.0(2) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C5 119.4(2) . . ?
C9 C10 C14 118.3(2) . . ?
C5 C10 C14 122.3(2) . . ?
C6 C11 C13 108.6(2) . . ?
C6 C11 C12 113.0(3) . . ?
C13 C11 C12 111.4(3) . . ?
C6 C11 H11 107.9 . . ?
C13 C11 H11 107.9 . . ?
C12 C11 H11 107.9 . . ?
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 . . ?
C10 C14 C16 111.6(2) . . ?
C10 C14 C15 112.1(2) . . ?
C16 C14 C15 110.4(3) . . ?
C10 C14 H14 107.5 . . ?
C16 C14 H14 107.5 . . ?
C15 C14 H14 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 119.2(2) . . ?
C18 C17 N2 121.1(2) . . ?
C22 C17 N2 119.7(2) . . ?
C19 C18 C17 119.3(2) . . ?
C19 C18 C23 118.5(2) . . ?
C17 C18 C23 122.2(2) . . ?
C20 C19 C18 121.4(3) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C21 C20 C19 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 121.7(3) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C17 118.9(3) . . ?
C21 C22 C26 118.4(3) . . ?
C17 C22 C26 122.6(2) . . ?
C18 C23 C24 110.4(2) . . ?
C18 C23 C25 113.4(2) . . ?
C24 C23 C25 110.0(2) . . ?
C18 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
C25 C23 H23 107.6 . . ?
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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C28 111.4(3) . . ?
C22 C26 C27 110.3(3) . . ?
C28 C26 C27 111.6(3) . . ?
C22 C26 H26 107.8 . . ?
C28 C26 H26 107.8 . . ?
C27 C26 H26 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C29 C30 104.2(2) . . ?
O1 C29 H29A 110.9 . . ?
C30 C29 H29A 110.9 . . ?
O1 C29 H29B 110.9 . . ?
C30 C29 H29B 110.9 . . ?
H29A C29 H29B 108.9 . . ?
C31 C30 C29 105.9(3) . . ?
C31 C30 H30A 110.6 . . ?
C29 C30 H30A 110.6 . . ?
C31 C30 H30B 110.6 . . ?
C29 C30 H30B 110.6 . . ?
H30A C30 H30B 108.7 . . ?
C30 C31 C32 106.9(3) . . ?
C30 C31 H31A 110.3 . . ?
C32 C31 H31A 110.3 . . ?
C30 C31 H31B 110.3 . . ?
C32 C31 H31B 110.3 . . ?
H31A C31 H31B 108.6 . . ?
O1 C32 C31 104.6(2) . . ?
O1 C32 H32A 110.8 . . ?
C31 C32 H32A 110.8 . . ?
O1 C32 H32B 110.8 . . ?
C31 C32 H32B 110.8 . . ?
H32A C32 H32B 108.9 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.11
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.045
