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

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H70 Al2 B20 Cu3 N12 O41'
_chemical_formula_weight         1571.67

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.6029(18)
_cell_length_b                   18.439(4)
_cell_length_c                   18.741(3)
_cell_angle_alpha                104.736(2)
_cell_angle_beta                 93.845(2)
_cell_angle_gamma                104.8400(10)
_cell_volume                     3071.1(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8025
_cell_measurement_theta_min      2.1990
_cell_measurement_theta_max      27.4778

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            PURPLE
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1606
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8419
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            20257
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0731
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10497
_reflns_number_gt                7941
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.1319P)²+4.4429P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10497
_refine_ls_number_parameters     854
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0712
_refine_ls_wR_factor_ref         0.2190
_refine_ls_wR_factor_gt          0.1996
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.134
_refine_ls_shift/su_mean         0.002

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
Cu1 Cu 0.70035(7) 0.29116(4) 0.34239(4) 0.0231(2) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.5000 0.0000 0.0169(2) Uani 1 2 d S . .
Cu3 Cu 0.0000 0.0000 1.0000 0.0202(3) Uani 1 2 d S . .
Cu4 Cu -0.04146(10) 0.17871(6) 0.67974(5) 0.0454(3) Uani 1 1 d . . .
Al1 Al 0.11490(15) 0.23201(9) 0.41557(8) 0.0095(3) Uani 1 1 d . . .
Al2 Al 0.15414(15) 0.25948(8) 0.94434(8) 0.0091(3) Uani 1 1 d . . .
O1 O 0.1859(4) 0.1560(2) 0.4193(2) 0.0201(9) Uani 1 1 d . . .
O2 O 0.2318(4) 0.0542(2) 0.3274(2) 0.0208(9) Uani 1 1 d . . .
O3 O 0.2700(4) -0.0325(2) 0.2226(2) 0.0246(9) Uani 1 1 d . . .
H3F H 0.3341 -0.0496 0.2039 0.030 Uiso 1 1 d R . .
O4 O 0.4732(4) 0.0465(2) 0.3139(2) 0.0161(8) Uani 1 1 d . . .
O5 O 0.4295(4) 0.1500(2) 0.4109(2) 0.0190(8) Uani 1 1 d . . .
O6 O 0.5514(4) 0.0612(2) 0.4422(2) 0.0167(8) Uani 1 1 d . . .
O7 O 0.6702(4) 0.1570(2) 0.3806(2) 0.0146(8) Uani 1 1 d . . .
O8 O 0.6926(5) 0.0496(3) 0.5461(3) 0.0480(15) Uani 1 1 d . . .
H8D H 0.6166 0.0170 0.5465 0.058 Uiso 1 1 d R . .
O9 O 0.8038(4) 0.1290(3) 0.4767(2) 0.0259(10) Uani 1 1 d . . .
O10 O 0.9259(4) 0.2031(2) 0.4022(2) 0.0241(9) Uani 1 1 d . . .
O11 O 0.1726(5) 0.3077(3) 0.4957(2) 0.0330(11) Uani 1 1 d . . .
O12 O 0.1014(5) 0.4092(3) 0.5735(2) 0.0291(10) Uani 1 1 d . . .
O13 O -0.0028(5) 0.4986(3) 0.6450(2) 0.0303(11) Uani 1 1 d . . .
H13A H -0.0292 0.5099 0.6861 0.036 Uiso 1 1 d R . .
O14 O 0.0898(4) 0.4150(2) 0.7008(2) 0.0174(8) Uani 1 1 d . . .
O15 O 0.1949(4) 0.3226(2) 0.6250(2) 0.0191(8) Uani 1 1 d . . .
O16 O 0.3358(4) 0.4158(2) 0.7359(2) 0.0173(8) Uani 1 1 d . . .
O17 O 0.1347(4) 0.3093(2) 0.7436(2) 0.0164(8) Uani 1 1 d . . .
O18 O 0.1278(4) 0.2739(2) 0.8562(2) 0.0159(8) Uani 1 1 d . . .
O19 O 0.3406(4) 0.3611(2) 0.8381(2) 0.0245(9) Uani 1 1 d . . .
O20 O 0.5504(4) 0.4501(3) 0.8232(2) 0.0311(11) Uani 1 1 d . . .
H20A H 0.5775 0.4821 0.7999 0.037 Uiso 1 1 d R . .
O21 O 0.3129(4) 0.2355(2) 0.9633(2) 0.0147(8) Uani 1 1 d . . .
O22 O 0.3324(4) 0.1389(2) 0.8564(2) 0.0229(9) Uani 1 1 d . . .
O23 O 0.3567(5) 0.0479(3) 0.7484(2) 0.0372(12) Uani 1 1 d . . .
H23A H 0.4104 0.0212 0.7325 0.045 Uiso 1 1 d R . .
O24 O 0.5248(4) 0.1945(2) 0.9594(2) 0.0137(8) Uani 1 1 d . . .
O25 O 0.5490(4) 0.0984(2) 0.8498(2) 0.0185(8) Uani 1 1 d . . .
O26 O 0.5880(4) 0.0806(2) 0.9704(2) 0.0193(9) Uani 1 1 d . . .
O27 O 0.7611(4) 0.1811(2) 0.9340(2) 0.0120(7) Uani 1 1 d . . .
O28 O 0.6769(5) -0.0079(3) 1.0217(3) 0.0354(11) Uiso 1 1 d . . .
H28A H 0.5898 -0.0269 1.0218 0.043 Uiso 1 1 d R . .
O29 O -0.1629(4) 0.0868(2) 0.9816(2) 0.0243(9) Uani 1 1 d . . .
O30 O 0.0105(4) 0.1817(2) 0.9478(2) 0.0188(9) Uani 1 1 d . . .
O31 O 0.0063(5) 0.5380(2) 0.1750(2) 0.0248(10) Uani 1 1 d . . .
H31A H -0.0205 0.5484 0.2161 0.030 Uiso 1 1 d R . .
O32 O 0.0906(4) 0.4434(2) 0.0965(2) 0.0172(8) Uani 1 1 d . . .
O33 O 0.1497(4) 0.3439(2) 0.0103(2) 0.0177(8) Uani 1 1 d . . .
O34 O 0.1016(4) 0.4513(2) 0.22590(19) 0.0151(8) Uani 1 1 d . . .
O35 O 0.1823(4) 0.3523(2) 0.1401(2) 0.0159(8) Uani 1 1 d . . .
O36 O 0.1337(4) 0.3410(2) 0.2613(2) 0.0161(8) Uani 1 1 d . . .
O37 O 0.3424(4) 0.4409(2) 0.2486(2) 0.0168(8) Uani 1 1 d . . .
O38 O 0.5732(4) 0.4524(3) 0.3125(3) 0.0312(11) Uani 1 1 d . . .
H38A H 0.5965 0.4913 0.2975 0.037 Uiso 1 1 d R . .
O39 O 0.3699(4) 0.3550(2) 0.3193(2) 0.0226(9) Uani 1 1 d . . .
O40 O 0.1680(4) 0.2636(2) 0.3402(2) 0.0189(8) Uani 1 1 d . . .
N1 N -0.0535(5) -0.0073(3) 1.0994(3) 0.0232(11) Uani 1 1 d . . .
H1C H -0.1506 -0.0173 1.0979 0.028 Uiso 1 1 d R . .
H1D H -0.0272 -0.0471 1.1105 0.028 Uiso 1 1 d R . .
N2 N 0.1370(5) 0.1045(3) 1.0577(3) 0.0235(11) Uani 1 1 d . . .
H2C H 0.2295 0.1021 1.0586 0.028 Uiso 1 1 d R . .
H2D H 0.1277 0.1413 1.0355 0.028 Uiso 1 1 d R . .
N3 N -0.1516(7) 0.1955(4) 0.7679(4) 0.0549(19) Uani 1 1 d . . .
H3D H -0.2062 0.1495 0.7720 0.066 Uiso 1 1 d R . .
H3E H -0.0898 0.2204 0.8105 0.066 Uiso 1 1 d R . .
N4 N -0.1558(7) 0.2419(4) 0.6407(3) 0.0428(15) Uani 1 1 d . . .
H4D H -0.0986 0.2906 0.6461 0.051 Uiso 1 1 d R . .
H4E H -0.1893 0.2193 0.5919 0.051 Uiso 1 1 d R . .
N5 N 0.0401(8) 0.0953(5) 0.7065(5) 0.079(3) Uani 1 1 d . . .
H5B H 0.1188 0.1179 0.7416 0.095 Uiso 1 1 d R . .
H5C H -0.0273 0.0634 0.7242 0.095 Uiso 1 1 d R . .
N6 N 0.0613(6) 0.1570(3) 0.5925(4) 0.0405(15) Uani 1 1 d . . .
H6D H -0.0045 0.1335 0.5512 0.049 Uiso 1 1 d R . .
H6E H 0.1159 0.2025 0.5874 0.049 Uiso 1 1 d R . .
N7 N 0.8589(6) 0.3740(3) 0.4168(3) 0.0309(13) Uani 1 1 d . . .
H7C H 0.9157 0.3519 0.4391 0.037 Uiso 1 1 d R . .
H7D H 0.9147 0.4057 0.3939 0.037 Uiso 1 1 d R . .
N8 N 0.5714(5) 0.3168(3) 0.4180(3) 0.0243(11) Uani 1 1 d . . .
H8B H 0.5110 0.3409 0.4012 0.029 Uiso 1 1 d R . .
H8C H 0.5169 0.2724 0.4253 0.029 Uiso 1 1 d R . .
N9 N 0.8305(5) 0.2565(3) 0.2697(3) 0.0291(12) Uani 1 1 d . . .
H9D H 0.9040 0.2979 0.2694 0.035 Uiso 1 1 d R . .
H9E H 0.8690 0.2219 0.2840 0.035 Uiso 1 1 d R . .
N10 N 0.5390(5) 0.2243(3) 0.2592(3) 0.0231(11) Uani 1 1 d . . .
H10D H 0.4677 0.1954 0.2775 0.028 Uiso 1 1 d R . .
H10E H 0.5013 0.2549 0.2379 0.028 Uiso 1 1 d R . .
N11 N 0.1896(5) 0.4958(3) -0.0385(3) 0.0197(10) Uani 1 1 d . . .
H11D H 0.2182 0.4568 -0.0271 0.024 Uiso 1 1 d R . .
H11E H 0.1766 0.4857 -0.0884 0.024 Uiso 1 1 d R . .
N12 N 0.1108(5) 0.6101(3) 0.0556(3) 0.0199(10) Uani 1 1 d . . .
H12B H 0.0608 0.6431 0.0476 0.024 Uiso 1 1 d R . .
H12C H 0.1233 0.6151 0.1048 0.024 Uiso 1 1 d R . .
C1 C 0.0173(13) 0.0645(6) 1.1562(5) 0.086(4) Uani 1 1 d . . .
H1B H 0.0978 0.0470 1.1741 0.104 Uiso 1 1 calc R . .
C2 C 0.1017(12) 0.1250(5) 1.1346(5) 0.075(3) Uani 1 1 d . . .
H2A H 0.1922 0.1472 1.1687 0.090 Uiso 1 1 calc R . .
H2B H 0.0521 0.1653 1.1395 0.090 Uiso 1 1 calc R . .
C3 C -0.0421(8) 0.0794(4) 1.2271(4) 0.0380(17) Uani 1 1 d . . .
H3A H 0.0163 0.1283 1.2602 0.057 Uiso 1 1 calc R . .
H3B H -0.0411 0.0380 1.2494 0.057 Uiso 1 1 calc R . .
H3C H -0.1403 0.0816 1.2180 0.057 Uiso 1 1 calc R . .
C4 C -0.3598(17) 0.2969(9) 0.6690(8) 0.118(6) Uani 1 1 d . . .
H4A H -0.4398 0.2953 0.6973 0.177 Uiso 1 1 calc R . .
H4B H -0.3961 0.2813 0.6168 0.177 Uiso 1 1 calc R . .
H4C H -0.2959 0.3492 0.6827 0.177 Uiso 1 1 calc R . .
C5 C -0.2816(17) 0.2447(9) 0.6844(9) 0.113(5) Uiso 1 1 d . . .
H5A H -0.3509 0.1931 0.6621 0.135 Uiso 1 1 calc R . .
C6 C -0.2420(16) 0.2427(10) 0.7527(7) 0.121(6) Uani 1 1 d . . .
H6B H -0.3309 0.2271 0.7736 0.145 Uiso 1 1 calc R . .
H6C H -0.1927 0.2962 0.7813 0.145 Uiso 1 1 calc R . .
C7 C 0.0809(11) 0.0498(6) 0.6360(8) 0.079(3) Uani 1 1 d . . .
H7A H 0.1437 0.0194 0.6478 0.095 Uiso 1 1 calc R . .
H7B H -0.0056 0.0142 0.6035 0.095 Uiso 1 1 calc R . .
C8 C 0.1566(11) 0.1063(7) 0.5997(10) 0.108(5) Uani 1 1 d . . .
H8A H 0.1510 0.0747 0.5484 0.129 Uiso 1 1 calc R . .
C9 C 0.3033(15) 0.1433(9) 0.6207(8) 0.114(5) Uiso 1 1 d . . .
H9A H 0.3362 0.1760 0.5892 0.171 Uiso 1 1 calc R . .
H9B H 0.3559 0.1050 0.6161 0.171 Uiso 1 1 calc R . .
H9C H 0.3199 0.1748 0.6716 0.171 Uiso 1 1 calc R . .
C10 C 0.7887(9) 0.4189(5) 0.4723(5) 0.065(3) Uani 1 1 d . . .
H10B H 0.8568 0.4451 0.5178 0.078 Uiso 1 1 calc R . .
H10C H 0.7621 0.4586 0.4535 0.078 Uiso 1 1 calc R . .
C11 C 0.5693(9) 0.4103(5) 0.5395(4) 0.053(2) Uani 1 1 d . . .
H11A H 0.6315 0.4453 0.5836 0.079 Uiso 1 1 calc R . .
H11B H 0.4941 0.3729 0.5531 0.079 Uiso 1 1 calc R . .
H11C H 0.5260 0.4397 0.5136 0.079 Uiso 1 1 calc R . .
C12 C 0.6581(8) 0.3679(5) 0.4890(5) 0.057(2) Uani 1 1 d . . .
H12A H 0.6910 0.3342 0.5150 0.068 Uiso 1 1 calc R . .
C13 C 0.7470(9) 0.2829(5) 0.1559(5) 0.054(2) Uani 1 1 d . . .
H13B H 0.8415 0.3017 0.1424 0.081 Uiso 1 1 calc R . .
H13C H 0.7225 0.3253 0.1891 0.081 Uiso 1 1 calc R . .
H13D H 0.6761 0.2615 0.1119 0.081 Uiso 1 1 calc R . .
C14 C 0.5978(7) 0.1724(4) 0.2028(4) 0.0333(15) Uani 1 1 d . . .
H14A H 0.5341 0.1540 0.1556 0.040 Uiso 1 1 calc R . .
H14B H 0.6053 0.1274 0.2189 0.040 Uiso 1 1 calc R . .
C15 C 0.7485(7) 0.2202(4) 0.1942(4) 0.0315(15) Uani 1 1 d . . .
H15A H 0.7979 0.1844 0.1657 0.038 Uiso 1 1 calc R . .
C16 C 0.2510(11) 0.6290(6) 0.0297(6) 0.068(3) Uiso 1 1 d . . .
H16A H 0.2460 0.6612 -0.0034 0.082 Uiso 1 1 calc R . .
H16B H 0.3224 0.6609 0.0726 0.082 Uiso 1 1 calc R . .
C17 C 0.3027(8) 0.5697(5) -0.0061(6) 0.076(4) Uani 1 1 d . . .
H17A H 0.3354 0.5569 0.0386 0.091 Uiso 1 1 calc R . .
C18 C 0.4390(8) 0.5794(4) -0.0351(5) 0.050(2) Uani 1 1 d . . .
H18A H 0.5098 0.6246 -0.0028 0.075 Uiso 1 1 calc R . .
H18B H 0.4264 0.5862 -0.0840 0.075 Uiso 1 1 calc R . .
H18C H 0.4719 0.5339 -0.0379 0.075 Uiso 1 1 calc R . .
B1 B 0.5306(6) 0.1035(4) 0.3866(4) 0.0150(12) Uani 1 1 d . . .
B2 B 0.3284(7) 0.0226(4) 0.2885(4) 0.0178(13) Uani 1 1 d . . .
B3 B 0.2819(7) 0.1210(4) 0.3882(4) 0.0171(13) Uani 1 1 d . . .
B4 B 0.8014(7) 0.1634(4) 0.4184(4) 0.0170(13) Uani 1 1 d . . .
B5 B 0.6785(7) 0.0777(4) 0.4866(4) 0.0236(15) Uani 1 1 d . . .
B6 B 0.1906(6) 0.3643(4) 0.7013(3) 0.0154(13) Uani 1 1 d . . .
B7 B 0.0653(8) 0.4418(4) 0.6410(4) 0.0232(15) Uani 1 1 d . . .
B8 B 0.1587(7) 0.3450(4) 0.5636(4) 0.0210(14) Uani 1 1 d . . .
B9 B 0.4089(7) 0.4095(4) 0.7973(4) 0.0200(14) Uani 1 1 d . . .
B10 B 0.1983(6) 0.3145(3) 0.8131(3) 0.0140(12) Uani 1 1 d . . .
B11 B 0.6074(6) 0.1416(3) 0.9296(3) 0.0114(12) Uani 1 1 d . . .
B12 B 0.3912(6) 0.1904(3) 0.9274(4) 0.0150(12) Uani 1 1 d . . .
B13 B 0.4156(7) 0.0949(4) 0.8179(4) 0.0194(14) Uani 1 1 d . . .
B14 B -0.1293(6) 0.1525(4) 0.9541(3) 0.0154(13) Uani 1 1 d . . .
B15 B 0.6960(7) 0.0538(4) 0.9910(4) 0.0221(15) Uani 1 1 d . . .
B16 B 0.1888(6) 0.3949(4) 0.2188(3) 0.0156(13) Uani 1 1 d . . .
B17 B 0.0678(7) 0.4776(4) 0.1681(3) 0.0164(13) Uani 1 1 d . . .
B18 B 0.1437(6) 0.3776(3) 0.0825(3) 0.0125(12) Uani 1 1 d . . .
B19 B 0.2201(6) 0.3196(4) 0.3078(3) 0.0142(12) Uani 1 1 d . . .
B20 B 0.4285(7) 0.4178(4) 0.2925(4) 0.0197(14) Uani 1 1 d . . .
O1W O 0.3969(5) 0.2712(3) 0.1315(2) 0.0332(11) Uani 1 1 d . . .
H1 H 0.3326 0.2957 0.1342 0.040 Uiso 1 1 d R . .
H2 H 0.3538 0.2268 0.1014 0.040 Uiso 1 1 d 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
Cu1 N8 1.990(5) . ?
Cu1 N9 2.005(5) . ?
Cu1 N7 2.009(5) . ?
Cu1 N10 2.018(5) . ?
Cu1 O7 2.699(4) . ?
Cu2 N12 2.002(5) . ?
Cu2 N12 2.002(5) 2_565 ?
Cu2 N11 2.015(4) 2_565 ?
Cu2 N11 2.015(4) . ?
Cu2 O32 2.516(4) 2_565 ?
Cu2 O32 2.516(4) . ?
Cu3 N1 1.993(5) 2_557 ?
Cu3 N1 1.993(5) . ?
Cu3 N2 2.015(5) . ?
Cu3 N2 2.015(5) 2_557 ?
Cu3 O29 2.573(4) . ?
Cu3 O29 2.573(4) 2_557 ?
Cu4 N6 1.973(7) . ?
Cu4 N4 2.020(6) . ?
Cu4 N3 2.022(7) . ?
Cu4 N5 2.046(7) . ?
Cu4 O17 2.504(4) . ?
Al1 O11 1.714(4) . ?
Al1 O40 1.721(4) . ?
Al1 O1 1.723(4) . ?
Al1 O10 1.737(4) 1_455 ?
Al2 O21 1.732(4) . ?
Al2 O30 1.735(4) . ?
Al2 O33 1.736(4) 1_556 ?
Al2 O18 1.750(4) . ?
O1 B3 1.338(7) . ?
O2 B2 1.373(7) . ?
O2 B3 1.398(8) . ?
O3 B2 1.359(8) . ?
O4 B2 1.358(7) . ?
O4 B1 1.462(7) . ?
O5 B3 1.375(7) . ?
O5 B1 1.474(7) . ?
O6 B5 1.349(8) . ?
O6 B1 1.482(7) . ?
O7 B4 1.365(7) . ?
O7 B1 1.477(7) . ?
O8 B5 1.358(8) . ?
O9 B5 1.383(8) . ?
O9 B4 1.398(8) . ?
O10 B4 1.331(7) . ?
O10 Al1 1.737(4) 1_655 ?
O11 B8 1.316(8) . ?
O12 B7 1.364(8) . ?
O12 B8 1.404(8) . ?
O13 B7 1.359(8) . ?
O14 B7 1.365(8) . ?
O14 B6 1.509(7) . ?
O15 B8 1.370(8) . ?
O15 B6 1.451(7) . ?
O16 B9 1.354(8) . ?
O16 B6 1.467(7) . ?
O17 B10 1.371(7) . ?
O17 B6 1.460(7) . ?
O18 B10 1.339(7) . ?
O19 B9 1.387(7) . ?
O19 B10 1.391(7) . ?
O20 B9 1.359(8) . ?
O21 B12 1.347(7) . ?
O22 B13 1.388(7) . ?
O22 B12 1.406(7) . ?
O23 B13 1.358(8) . ?
O24 B12 1.354(7) . ?
O24 B11 1.439(6) . ?
O25 B13 1.356(7) . ?
O25 B11 1.496(7) . ?
O26 B15 1.333(7) . ?
O26 B11 1.494(7) . ?
O27 B14 1.364(7) 1_655 ?
O27 B11 1.456(6) . ?
O28 B15 1.378(8) . ?
O29 B15 1.379(7) 1_455 ?
O29 B14 1.406(7) . ?
O30 B14 1.338(7) . ?
O31 B17 1.371(7) . ?
O32 B17 1.388(7) . ?
O32 B18 1.406(6) . ?
O33 B18 1.349(7) . ?
O33 Al2 1.736(4) 1_554 ?
O34 B17 1.347(7) . ?
O34 B16 1.480(7) . ?
O35 B18 1.346(7) . ?
O35 B16 1.472(7) . ?
O36 B19 1.361(7) . ?
O36 B16 1.447(7) . ?
O37 B20 1.344(7) . ?
O37 B16 1.488(7) . ?
O38 B20 1.354(8) . ?
O39 B20 1.383(8) . ?
O39 B19 1.396(7) . ?
O40 B19 1.332(7) . ?
N1 C1 1.440(9) . ?
N2 C2 1.480(10) . ?
N3 C6 1.441(18) . ?
N4 C5 1.509(15) . ?
N5 C7 1.509(14) . ?
N6 C8 1.489(11) . ?
N7 C10 1.471(10) . ?
N8 C12 1.470(9) . ?
N9 C15 1.473(8) . ?
N10 C14 1.481(8) . ?
N11 C17 1.461(9) . ?
N12 C16 1.450(11) . ?
C1 C2 1.370(12) . ?
C1 C3 1.470(10) . ?
C4 C5 1.434(18) . ?
C5 C6 1.322(18) . ?
C7 C8 1.454(14) . ?
C8 C9 1.379(17) . ?
C10 C12 1.467(12) . ?
C11 C12 1.519(11) . ?
C13 C15 1.511(11) . ?
C14 C15 1.532(9) . ?
C16 C17 1.357(12) . ?
C17 C18 1.437(10) . ?
B14 O27 1.364(7) 1_455 ?
B15 O29 1.379(7) 1_655 ?

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
N8 Cu1 N9 174.5(2) . . ?
N8 Cu1 N7 84.7(2) . . ?
N9 Cu1 N7 96.2(2) . . ?
N8 Cu1 N10 96.1(2) . . ?
N9 Cu1 N10 84.0(2) . . ?
N7 Cu1 N10 169.3(2) . . ?
N8 Cu1 O7 86.28(17) . . ?
N9 Cu1 O7 88.29(18) . . ?
N7 Cu1 O7 107.04(18) . . ?
N10 Cu1 O7 83.71(16) . . ?
N12 Cu2 N12 180.000(1) . 2_565 ?
N12 Cu2 N11 96.01(19) . 2_565 ?
N12 Cu2 N11 83.99(19) 2_565 2_565 ?
N12 Cu2 N11 83.99(19) . . ?
N12 Cu2 N11 96.01(19) 2_565 . ?
N11 Cu2 N11 180.0(3) 2_565 . ?
N12 Cu2 O32 86.32(16) . 2_565 ?
N12 Cu2 O32 93.68(16) 2_565 2_565 ?
N11 Cu2 O32 84.01(16) 2_565 2_565 ?
N11 Cu2 O32 95.99(16) . 2_565 ?
N12 Cu2 O32 93.68(16) . . ?
N12 Cu2 O32 86.32(16) 2_565 . ?
N11 Cu2 O32 95.99(16) 2_565 . ?
N11 Cu2 O32 84.01(16) . . ?
O32 Cu2 O32 180.00(13) 2_565 . ?
N1 Cu3 N1 180.000(2) 2_557 . ?
N1 Cu3 N2 95.3(2) 2_557 . ?
N1 Cu3 N2 84.7(2) . . ?
N1 Cu3 N2 84.7(2) 2_557 2_557 ?
N1 Cu3 N2 95.3(2) . 2_557 ?
N2 Cu3 N2 180.0(2) . 2_557 ?
N1 Cu3 O29 84.57(16) 2_557 . ?
N1 Cu3 O29 95.43(16) . . ?
N2 Cu3 O29 81.59(17) . . ?
N2 Cu3 O29 98.41(17) 2_557 . ?
N1 Cu3 O29 95.43(16) 2_557 2_557 ?
N1 Cu3 O29 84.57(16) . 2_557 ?
N2 Cu3 O29 98.41(17) . 2_557 ?
N2 Cu3 O29 81.59(17) 2_557 2_557 ?
O29 Cu3 O29 180.000(2) . 2_557 ?
N6 Cu4 N4 96.0(2) . . ?
N6 Cu4 N3 177.3(3) . . ?
N4 Cu4 N3 85.1(3) . . ?
N6 Cu4 N5 82.9(3) . . ?
N4 Cu4 N5 168.1(3) . . ?
N3 Cu4 N5 95.5(4) . . ?
N6 Cu4 O17 95.29(19) . . ?
N4 Cu4 O17 84.2(2) . . ?
N3 Cu4 O17 87.3(2) . . ?
N5 Cu4 O17 107.7(2) . . ?
O11 Al1 O40 110.1(2) . . ?
O11 Al1 O1 111.4(2) . . ?
O40 Al1 O1 108.5(2) . . ?
O11 Al1 O10 107.9(2) . 1_455 ?
O40 Al1 O10 106.7(2) . 1_455 ?
O1 Al1 O10 112.1(2) . 1_455 ?
O21 Al2 O30 107.00(18) . . ?
O21 Al2 O33 110.49(19) . 1_556 ?
O30 Al2 O33 109.8(2) . 1_556 ?
O21 Al2 O18 114.49(19) . . ?
O30 Al2 O18 107.20(19) . . ?
O33 Al2 O18 107.79(19) 1_556 . ?
B3 O1 Al1 139.8(4) . . ?
B2 O2 B3 120.5(5) . . ?
B2 O4 B1 120.8(4) . . ?
B3 O5 B1 122.0(4) . . ?
B5 O6 B1 123.0(5) . . ?
B4 O7 B1 124.4(4) . . ?
B4 O7 Cu1 106.2(3) . . ?
B1 O7 Cu1 125.3(3) . . ?
B5 O9 B4 120.0(5) . . ?
B4 O10 Al1 149.5(4) . 1_655 ?
B8 O11 Al1 152.4(5) . . ?
B7 O12 B8 120.4(5) . . ?
B7 O14 B6 121.5(4) . . ?
B8 O15 B6 124.8(4) . . ?
B9 O16 B6 123.2(4) . . ?
B10 O17 B6 123.7(4) . . ?
B10 O17 Cu4 113.7(3) . . ?
B6 O17 Cu4 120.5(3) . . ?
B10 O18 Al2 140.0(4) . . ?
B9 O19 B10 119.8(5) . . ?
B12 O21 Al2 138.1(4) . . ?
B13 O22 B12 119.2(4) . . ?
B12 O24 B11 124.0(4) . . ?
B13 O25 B11 122.7(4) . . ?
B15 O26 B11 123.2(4) . . ?
B14 O27 B11 123.7(4) 1_655 . ?
B15 O29 B14 120.4(4) 1_455 . ?
B15 O29 Cu3 110.7(3) 1_455 . ?
B14 O29 Cu3 128.2(3) . . ?
B14 O30 Al2 150.3(4) . . ?
B17 O32 B18 120.0(4) . . ?
B17 O32 Cu2 113.5(3) . . ?
B18 O32 Cu2 126.1(3) . . ?
B18 O33 Al2 146.3(4) . 1_554 ?
B17 O34 B16 121.3(4) . . ?
B18 O35 B16 123.8(4) . . ?
B19 O36 B16 123.7(4) . . ?
B20 O37 B16 122.4(5) . . ?
B20 O39 B19 121.1(4) . . ?
B19 O40 Al1 152.4(4) . . ?
C1 N1 Cu3 110.7(5) . . ?
C2 N2 Cu3 108.9(4) . . ?
C6 N3 Cu4 104.9(6) . . ?
C5 N4 Cu4 107.7(7) . . ?
C7 N5 Cu4 107.1(5) . . ?
C8 N6 Cu4 112.0(7) . . ?
C10 N7 Cu1 107.5(4) . . ?
C12 N8 Cu1 110.6(4) . . ?
C15 N9 Cu1 110.7(4) . . ?
C14 N10 Cu1 109.4(4) . . ?
C17 N11 Cu2 111.2(4) . . ?
C16 N12 Cu2 108.9(5) . . ?
C2 C1 N1 117.8(7) . . ?
C2 C1 C3 120.6(8) . . ?
N1 C1 C3 118.1(7) . . ?
C1 C2 N2 115.6(7) . . ?
C6 C5 C4 123.1(15) . . ?
C6 C5 N4 108.9(12) . . ?
C4 C5 N4 113.1(12) . . ?
C5 C6 N3 122.6(13) . . ?
C8 C7 N5 107.1(10) . . ?
C9 C8 C7 120.7(12) . . ?
C9 C8 N6 116.4(10) . . ?
C7 C8 N6 107.1(9) . . ?
C12 C10 N7 111.2(7) . . ?
C10 C12 N8 108.2(7) . . ?
C10 C12 C11 114.9(8) . . ?
N8 C12 C11 112.5(6) . . ?
N10 C14 C15 107.4(5) . . ?
N9 C15 C13 109.4(6) . . ?
N9 C15 C14 106.9(5) . . ?
C13 C15 C14 114.7(6) . . ?
C17 C16 N12 118.8(8) . . ?
C16 C17 C18 125.0(8) . . ?
C16 C17 N11 113.7(7) . . ?
C18 C17 N11 117.8(6) . . ?
O4 B1 O5 111.2(4) . . ?
O4 B1 O7 108.7(4) . . ?
O5 B1 O7 108.6(4) . . ?
O4 B1 O6 108.9(4) . . ?
O5 B1 O6 108.8(5) . . ?
O7 B1 O6 110.8(4) . . ?
O4 B2 O3 122.7(5) . . ?
O4 B2 O2 121.6(5) . . ?
O3 B2 O2 115.7(5) . . ?
O1 B3 O5 122.9(5) . . ?
O1 B3 O2 119.0(5) . . ?
O5 B3 O2 117.9(5) . . ?
O10 B4 O7 121.7(5) . . ?
O10 B4 O9 119.6(5) . . ?
O7 B4 O9 118.7(5) . . ?
O6 B5 O8 123.5(6) . . ?
O6 B5 O9 121.5(5) . . ?
O8 B5 O9 114.9(5) . . ?
O15 B6 O17 110.4(5) . . ?
O15 B6 O16 110.1(5) . . ?
O17 B6 O16 111.4(4) . . ?
O15 B6 O14 108.7(4) . . ?
O17 B6 O14 108.5(4) . . ?
O16 B6 O14 107.8(4) . . ?
O13 B7 O12 117.5(5) . . ?
O13 B7 O14 121.7(5) . . ?
O12 B7 O14 120.8(5) . . ?
O11 B8 O15 122.5(6) . . ?
O11 B8 O12 118.9(6) . . ?
O15 B8 O12 118.6(5) . . ?
O16 B9 O20 122.8(5) . . ?
O16 B9 O19 120.8(5) . . ?
O20 B9 O19 116.3(5) . . ?
O18 B10 O17 121.4(5) . . ?
O18 B10 O19 119.6(5) . . ?
O17 B10 O19 119.0(5) . . ?
O24 B11 O27 112.8(4) . . ?
O24 B11 O26 108.6(4) . . ?
O27 B11 O26 110.6(4) . . ?
O24 B11 O25 110.7(4) . . ?
O27 B11 O25 108.2(4) . . ?
O26 B11 O25 105.7(4) . . ?
O21 B12 O24 120.5(5) . . ?
O21 B12 O22 119.1(5) . . ?
O24 B12 O22 120.4(5) . . ?
O25 B13 O23 122.0(5) . . ?
O25 B13 O22 120.6(5) . . ?
O23 B13 O22 117.3(5) . . ?
O30 B14 O27 124.3(5) . 1_455 ?
O30 B14 O29 116.5(5) . . ?
O27 B14 O29 119.1(5) 1_455 . ?
O26 B15 O28 123.8(5) . . ?
O26 B15 O29 120.8(5) . 1_655 ?
O28 B15 O29 115.4(5) . 1_655 ?
O36 B16 O35 110.5(5) . . ?
O36 B16 O34 108.6(4) . . ?
O35 B16 O34 110.9(4) . . ?
O36 B16 O37 111.1(4) . . ?
O35 B16 O37 108.5(4) . . ?
O34 B16 O37 107.1(4) . . ?
O34 B17 O31 123.1(5) . . ?
O34 B17 O32 121.4(5) . . ?
O31 B17 O32 115.5(5) . . ?
O35 B18 O33 125.1(5) . . ?
O35 B18 O32 119.0(5) . . ?
O33 B18 O32 115.9(5) . . ?
O40 B19 O36 122.5(5) . . ?
O40 B19 O39 118.8(5) . . ?
O36 B19 O39 118.6(5) . . ?
O37 B20 O38 123.8(6) . . ?
O37 B20 O39 119.8(5) . . ?
O38 B20 O39 116.4(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3F O25 0.82 1.81 2.626(5) 170.2 2_656
O8 H8D O6 0.82 1.93 2.748(6) 173.3 2_656
O13 H13A O34 0.82 1.88 2.688(5) 169.9 2_566
O20 H20A O37 0.82 1.91 2.724(6) 174.8 2_666
O23 H23A O4 0.82 1.96 2.782(5) 174.9 2_656
O28 H28A O26 0.82 1.78 2.587(6) 169.2 2_657
O31 H31A O14 0.82 1.78 2.587(5) 168.8 2_566
O38 H38A O16 0.82 1.94 2.762(5) 176.5 2_666
N1 H1C O28 0.90 2.18 2.880(7) 133.7 1_455
N1 H1D O30 0.90 2.50 3.252(6) 141.9 2_557
N2 H2C O28 0.90 2.40 3.036(7) 128.2 2_657
N2 H2D O30 0.90 2.31 3.127(6) 151.3 .
N3 H3D O3 0.90 2.12 2.984(8) 161.4 2_556
N3 H3E O18 0.90 2.09 2.869(7) 144.9 .
N4 H4D O14 0.90 2.45 3.313(7) 160.0 .
N4 H4E O9 0.90 2.35 3.178(8) 152.4 1_455
N5 H5C O2 0.90 2.45 3.166(8) 137.0 2_556
N5 H5C O3 0.90 2.58 3.395(9) 150.4 2_556
N6 H6D O9 0.90 2.21 3.025(7) 151.1 1_455
N6 H6E O15 0.90 2.06 2.877(7) 150.3 .
N7 H7D O13 0.90 2.08 2.952(7) 161.7 2_666
N8 H8B O39 0.90 2.09 2.923(6) 153.5 .
N8 H8C O5 0.90 2.14 2.992(6) 158.8 .
N9 H9D O36 0.90 2.17 2.965(6) 146.4 1_655
N9 H9E O10 0.90 2.38 3.061(6) 132.9 .
N10 H10E O1W 0.90 2.29 3.092(7) 147.6 .
N11 H11D O33 0.90 2.32 3.104(6) 146.1 .
N11 H11E O31 0.90 2.18 2.901(6) 136.1 2_565
N12 H12B O33 0.90 2.33 3.116(6) 146.5 2_565
N12 H12C O31 0.90 2.31 2.986(6) 131.5 .
O1W H1 O35 0.85 1.98 2.830(5) 179.7 .
O1W H2 N2 0.85 2.55 3.323(7) 151.2 1_554
O1W H2 O21 0.85 2.64 3.058(6) 111.5 1_554

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         1.949
_refine_diff_density_min         -1.838
_refine_diff_density_rms         0.166
_database_code_depnum_ccdc_archive 'CCDC 970024'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H16 Al B5 Cu N4 O10'
_chemical_formula_weight         424.79

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.3741(8)
_cell_length_b                   13.7633(7)
_cell_length_c                   16.0355(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2951.7(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8479
_cell_measurement_theta_min      2.4686
_cell_measurement_theta_max      27.4739

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            PURPLE
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1720
_exptl_absorpt_coefficient_mu    1.599
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7498
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            23512
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         27.51
_reflns_number_total             3380
_reflns_number_gt                3298
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0354P)²+26.1246P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3380
_refine_ls_number_parameters     235
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0785
_refine_ls_wR_factor_ref         0.1594
_refine_ls_wR_factor_gt          0.1563
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.065
_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
Cu Cu 0.27772(5) -0.40364(5) -0.37019(4) 0.0312(2) Uani 1 1 d . A .
Al Al 0.72736(10) -0.06044(10) -0.34187(8) 0.0171(3) Uani 1 1 d . . .
O1 O 0.6151(3) -0.1193(3) -0.3442(3) 0.0485(12) Uani 1 1 d . . .
O2 O 0.2849(3) -0.0682(3) -0.2535(2) 0.0372(10) Uani 1 1 d . . .
O3 O 0.2923(3) -0.0627(3) -0.6432(2) 0.0313(9) Uani 1 1 d . . .
O4 O 0.4499(3) -0.0905(3) -0.3014(3) 0.0413(11) Uani 1 1 d . . .
O5 O 0.3531(3) -0.1102(3) -0.5097(2) 0.0274(8) Uani 1 1 d . . .
O6 O 0.3133(3) -0.2275(3) -0.6131(2) 0.0276(8) Uani 1 1 d . . .
O7 O 0.3040(3) -0.3938(2) -0.5789(2) 0.0257(8) Uani 1 1 d . . .
O8 O 0.3497(3) -0.2820(2) -0.4755(2) 0.0270(8) Uani 1 1 d . . .
O9 O 0.4815(3) -0.1811(3) -0.4239(2) 0.0284(8) Uani 1 1 d . . .
O10 O 0.3135(2) -0.1610(3) -0.3731(2) 0.0241(7) Uani 1 1 d . . .
N1 N 0.2053(4) -0.3194(4) -0.2894(3) 0.0349(11) Uani 1 1 d . A .
H1A H 0.2375 -0.2623 -0.2841 0.042 Uiso 1 1 d R . .
H1B H 0.2038 -0.3483 -0.2390 0.042 Uiso 1 1 d R . .
N2 N 0.1472(3) -0.4069(4) -0.4326(3) 0.0318(10) Uani 1 1 d . . .
H2A H 0.1516 -0.3691 -0.4783 0.038 Uiso 1 1 d RD A .
H2B H 0.1338 -0.4680 -0.4492 0.038 Uiso 1 1 d R . .
N3 N 0.4115(4) -0.3910(4) -0.3133(3) 0.0368(12) Uani 1 1 d . . .
H3A H 0.4082 -0.4157 -0.2614 0.044 Uiso 1 1 d R A .
H3B H 0.4290 -0.3280 -0.3097 0.044 Uiso 1 1 d R . .
N4 N 0.3422(3) -0.5135(4) -0.4312(3) 0.0300(10) Uani 1 1 d . . .
H4A H 0.3523 -0.4967 -0.4848 0.036 Uiso 1 1 d R A .
H4B H 0.3019 -0.5659 -0.4301 0.036 Uiso 1 1 d R . .
C1 C 0.1053(5) -0.3032(7) -0.3180(5) 0.064(2) Uani 1 1 d . . .
H1C H 0.1030 -0.2399 -0.3429 0.077 Uiso 1 1 d R A .
H1D H 0.0614 -0.3025 -0.2706 0.077 Uiso 1 1 d R . .
C2A C 0.0907(10) -0.3101(10) -0.3994(8) 0.043(3) Uani 0.50 1 d P A 1
H2AA H 0.0206 -0.3173 -0.4107 0.052 Uiso 0.50 1 d PR A 1
H2AB H 0.1141 -0.2539 -0.4290 0.052 Uiso 0.50 1 d PRD A 1
C2B C 0.0683(8) -0.3717(11) -0.3790(8) 0.034(3) Uani 0.50 1 d P A 2
H2BA H 0.0394 -0.4259 -0.3500 0.041 Uiso 0.50 1 d PR A 2
H2BB H 0.0169 -0.3421 -0.4122 0.041 Uiso 0.50 1 d PR A 2
C3 C 0.4859(4) -0.4449(5) -0.3630(4) 0.0444(16) Uani 1 1 d . A .
H3C H 0.5444 -0.4592 -0.3294 0.053 Uiso 1 1 calc R . .
H3D H 0.5067 -0.4066 -0.4107 0.053 Uiso 1 1 calc R . .
C4 C 0.4379(5) -0.5367(5) -0.3914(4) 0.0426(15) Uani 1 1 d . A .
H4C H 0.4811 -0.5698 -0.4307 0.051 Uiso 1 1 calc R . .
H4D H 0.4269 -0.5793 -0.3441 0.051 Uiso 1 1 calc R . .
B1 B 0.3759(4) -0.1843(4) -0.4458(3) 0.0208(11) Uani 1 1 d . . .
B2 B 0.5173(4) -0.1299(4) -0.3585(4) 0.0270(12) Uani 1 1 d . . .
B3 B 0.3481(4) -0.1070(4) -0.3082(3) 0.0211(11) Uani 1 1 d . . .
B4 B 0.3192(4) -0.1310(4) -0.5876(3) 0.0217(11) Uani 1 1 d . . .
B5 B 0.3235(4) -0.3021(4) -0.5557(3) 0.0221(11) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu N1 1.990(5) . ?
Cu N4 1.996(5) . ?
Cu N2 2.013(5) . ?
Cu N3 2.015(5) . ?
Cu O8 2.565(4) . ?
Al O1 1.707(4) . ?
Al O2 1.716(4) 6_655 ?
Al O3 1.732(4) 5_654 ?
Al O7 1.750(4) 3_544 ?
O1 B2 1.335(7) . ?
O2 B3 1.328(6) . ?
O2 Al 1.716(4) 6 ?
O3 B4 1.344(7) . ?
O3 Al 1.732(4) 5_654 ?
O4 B3 1.385(7) . ?
O4 B2 1.394(7) . ?
O5 B4 1.360(6) . ?
O5 B1 1.477(6) . ?
O6 B5 1.386(6) . ?
O6 B4 1.392(6) . ?
O7 B5 1.341(7) . ?
O7 Al 1.750(4) 3_444 ?
O8 B5 1.362(7) . ?
O8 B1 1.470(6) . ?
O9 B2 1.352(7) . ?
O9 B1 1.456(7) . ?
O10 B3 1.361(6) . ?
O10 B1 1.468(6) . ?
N1 C1 1.433(8) . ?
N2 C2B 1.445(12) . ?
N2 C2A 1.623(12) . ?
N3 C3 1.475(8) . ?
N4 C4 1.466(7) . ?
C1 C2A 1.323(15) . ?
C1 C2B 1.446(14) . ?
C3 C4 1.488(10) . ?

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 Cu N4 166.0(2) . . ?
N1 Cu N2 85.15(19) . . ?
N4 Cu N2 96.52(19) . . ?
N1 Cu N3 95.0(2) . . ?
N4 Cu N3 84.5(2) . . ?
N2 Cu N3 175.4(2) . . ?
N1 Cu O8 103.36(18) . . ?
N4 Cu O8 90.57(16) . . ?
N2 Cu O8 90.71(17) . . ?
N3 Cu O8 84.77(17) . . ?
O1 Al O2 112.6(2) . 6_655 ?
O1 Al O3 109.2(2) . 5_654 ?
O2 Al O3 104.6(2) 6_655 5_654 ?
O1 Al O7 109.2(2) . 3_544 ?
O2 Al O7 111.2(2) 6_655 3_544 ?
O3 Al O7 109.91(19) 5_654 3_544 ?
B2 O1 Al 156.5(4) . . ?
B3 O2 Al 153.9(4) . 6 ?
B4 O3 Al 144.7(4) . 5_654 ?
B3 O4 B2 121.5(4) . . ?
B4 O5 B1 124.1(4) . . ?
B5 O6 B4 120.5(4) . . ?
B5 O7 Al 130.8(3) . 3_444 ?
B5 O8 B1 123.6(4) . . ?
B5 O8 Cu 113.1(3) . . ?
B1 O8 Cu 118.3(3) . . ?
B2 O9 B1 123.1(4) . . ?
B3 O10 B1 122.3(4) . . ?
C1 N1 Cu 109.7(4) . . ?
C2B N2 C2A 35.8(7) . . ?
C2B N2 Cu 109.3(5) . . ?
C2A N2 Cu 102.8(5) . . ?
C3 N3 Cu 108.1(4) . . ?
C4 N4 Cu 109.2(4) . . ?
C2A C1 N1 116.3(8) . . ?
C2A C1 C2B 40.2(8) . . ?
N1 C1 C2B 115.8(7) . . ?
C1 C2A N2 108.3(10) . . ?
C1 C2B N2 111.8(8) . . ?
N3 C3 C4 107.5(5) . . ?
N4 C4 C3 108.9(5) . . ?
O9 B1 O10 110.7(4) . . ?
O9 B1 O8 109.7(4) . . ?
O10 B1 O8 108.7(4) . . ?
O9 B1 O5 110.3(4) . . ?
O10 B1 O5 106.4(4) . . ?
O8 B1 O5 111.0(4) . . ?
O1 B2 O9 122.5(6) . . ?
O1 B2 O4 118.6(5) . . ?
O9 B2 O4 118.8(5) . . ?
O2 B3 O10 120.6(5) . . ?
O2 B3 O4 120.5(5) . . ?
O10 B3 O4 118.9(4) . . ?
O3 B4 O5 123.5(5) . . ?
O3 B4 O6 117.2(5) . . ?
O5 B4 O6 119.3(5) . . ?
O7 B5 O8 120.2(5) . . ?
O7 B5 O6 119.7(5) . . ?
O8 B5 O6 120.1(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O10 0.90 2.24 2.942(6) 134.5 .
N1 H1B O3 0.90 2.29 3.079(6) 145.6 8_556
N2 H2A O7 0.90 2.62 3.151(6) 118.4 .
N2 H2B O5 0.90 2.19 3.058(6) 161.6 7_655
N3 H3A O3 0.90 2.47 3.222(6) 141.9 8_556
N4 H4A O7 0.90 2.17 2.929(6) 141.9 .
N4 H4B O10 0.90 2.22 3.054(6) 153.6 7_655
N4 H4B O5 0.90 2.51 3.190(6) 132.7 7_655

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.099
_database_code_depnum_ccdc_archive 'CCDC 970025'
