# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# 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_w056
_database_code_depnum_ccdc_archive 'CCDC 908772'
_audit_update_record             
;
2013-07-23 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71.50 H54 Al Cl5 N4 O3'
_chemical_formula_weight         1221.42

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           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                   15.7200(17)
_cell_length_b                   14.2236(15)
_cell_length_c                   28.919(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.120(2)
_cell_angle_gamma                90.00
_cell_volume                     6429.2(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    188(2)
_cell_measurement_reflns_used    3128
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      18.86

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2532
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9444
_exptl_absorpt_correction_T_max  0.9800
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      188(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 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40810
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_av_sigmaI/netI    0.0957
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.30
_diffrn_reflns_theta_max         25.06
_reflns_number_total             11366
_reflns_number_gt                6179
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.1618P)²] 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         11366
_refine_ls_number_parameters     775
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1492
_refine_ls_R_factor_gt           0.0904
_refine_ls_wR_factor_ref         0.2841
_refine_ls_wR_factor_gt          0.2470
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.009
_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 0.26813(10) -0.00511(11) 0.23609(6) 0.0297(4) Uani 1 1 d . . .
Cl1 Cl 0.42891(9) 0.22453(11) 0.31916(5) 0.0430(4) Uani 1 1 d . . .
Cl2 Cl 0.23285(10) 0.50340(10) 0.23918(6) 0.0518(5) Uani 1 1 d . . .
Cl3 Cl -0.01868(9) -0.06902(13) 0.24444(6) 0.0541(5) Uani 1 1 d . . .
Cl4 Cl 0.05467(13) -0.38281(13) 0.34477(7) 0.0660(6) Uani 1 1 d . . .
Cl5 Cl 0.0747(6) 0.6223(3) 0.07686(19) 0.147(3) Uani 0.50 1 d P . .
Cl6 Cl 0.0247(3) 0.4594(4) 0.12465(16) 0.0908(14) Uani 0.50 1 d P . .
N1 N 0.2034(3) 0.0710(3) 0.18393(15) 0.0319(11) Uani 1 1 d . . .
N2 N 0.3759(3) 0.0654(3) 0.12588(18) 0.0445(13) Uani 1 1 d . . .
H2A H 0.3468 0.0162 0.1386 0.053 Uiso 1 1 d R . .
N3 N 0.3239(3) -0.0757(3) 0.29374(15) 0.0305(10) Uani 1 1 d . . .
N4 N 0.2746(3) 0.0975(3) 0.36371(17) 0.0426(13) Uani 1 1 d . . .
H4A H 0.3248 0.1117 0.3495 0.051 Uiso 1 1 d R . .
O1 O 0.3132(2) 0.1020(2) 0.26001(12) 0.0334(9) Uani 1 1 d . . .
O2 O 0.1671(2) -0.0460(3) 0.25086(12) 0.0333(9) Uani 1 1 d . . .
O3 O 0.3218(2) -0.0653(3) 0.19639(13) 0.0381(10) Uani 1 1 d . . .
C1 C 0.2969(3) 0.1916(4) 0.25307(19) 0.0316(13) Uani 1 1 d . . .
C2 C 0.3431(3) 0.2606(4) 0.27993(19) 0.0342(13) Uani 1 1 d . . .
C3 C 0.3254(4) 0.3543(4) 0.2760(2) 0.0392(14) Uani 1 1 d . . .
H3 H 0.3578 0.3987 0.2950 0.047 Uiso 1 1 calc R . .
C4 C 0.2589(4) 0.3838(4) 0.2435(2) 0.0399(15) Uani 1 1 d . . .
C5 C 0.2151(4) 0.3203(4) 0.2137(2) 0.0356(13) Uani 1 1 d . . .
H5 H 0.1724 0.3414 0.1903 0.043 Uiso 1 1 calc R . .
C6 C 0.2343(3) 0.2248(4) 0.21835(19) 0.0338(13) Uani 1 1 d . . .
C7 C 0.1934(3) 0.1620(4) 0.18409(19) 0.0330(13) Uani 1 1 d . . .
H7 H 0.1561 0.1888 0.1596 0.040 Uiso 1 1 calc R . .
C8 C 0.1689(3) 0.0227(4) 0.14134(19) 0.0320(13) Uani 1 1 d . . .
C9 C 0.1152(4) -0.0528(4) 0.1457(2) 0.0389(14) Uani 1 1 d . . .
H9 H 0.1012 -0.0712 0.1756 0.047 Uiso 1 1 calc R . .
C10 C 0.0820(4) -0.1012(4) 0.1068(2) 0.0417(15) Uani 1 1 d . . .
H10 H 0.0431 -0.1514 0.1099 0.050 Uiso 1 1 calc R . .
C11 C 0.1048(3) -0.0774(4) 0.06229(18) 0.0322(13) Uani 1 1 d . . .
C12 C 0.0712(4) -0.1278(4) 0.0221(2) 0.0426(15) Uani 1 1 d . . .
H12 H 0.0309 -0.1767 0.0248 0.051 Uiso 1 1 calc R . .
C13 C 0.0963(4) -0.1063(4) -0.0202(2) 0.0457(16) Uani 1 1 d . . .
H13 H 0.0741 -0.1405 -0.0470 0.055 Uiso 1 1 calc R . .
C14 C 0.1540(5) -0.0350(5) -0.0237(2) 0.0512(17) Uani 1 1 d . . .
H14 H 0.1722 -0.0213 -0.0533 0.061 Uiso 1 1 calc R . .
C15 C 0.1860(4) 0.0167(4) 0.0137(2) 0.0455(16) Uani 1 1 d . . .
H15 H 0.2253 0.0661 0.0100 0.055 Uiso 1 1 calc R . .
C16 C 0.1610(4) -0.0031(4) 0.05800(19) 0.0332(13) Uani 1 1 d . . .
C17 C 0.1920(3) 0.0524(4) 0.09864(19) 0.0322(13) Uani 1 1 d . . .
C18 C 0.2452(3) 0.1391(4) 0.09170(18) 0.0323(13) Uani 1 1 d . . .
C19 C 0.2043(4) 0.2174(4) 0.06986(19) 0.0369(14) Uani 1 1 d . . .
C20 C 0.1136(4) 0.2225(4) 0.0600(2) 0.0504(17) Uani 1 1 d . . .
H20 H 0.0793 0.1712 0.0679 0.060 Uiso 1 1 calc R . .
C21 C 0.0749(5) 0.3009(5) 0.0390(3) 0.061(2) Uani 1 1 d . . .
H21 H 0.0142 0.3042 0.0342 0.073 Uiso 1 1 calc R . .
C22 C 0.1244(5) 0.3765(5) 0.0247(3) 0.072(2) Uani 1 1 d . . .
H22 H 0.0971 0.4288 0.0090 0.086 Uiso 1 1 calc R . .
C23 C 0.2106(5) 0.3741(5) 0.0336(2) 0.0578(19) Uani 1 1 d . . .
H23 H 0.2437 0.4253 0.0243 0.069 Uiso 1 1 calc R . .
C24 C 0.2526(4) 0.2951(4) 0.0569(2) 0.0458(16) Uani 1 1 d . . .
C25 C 0.3428(4) 0.2927(5) 0.0673(2) 0.0499(17) Uani 1 1 d . . .
H25 H 0.3767 0.3441 0.0592 0.060 Uiso 1 1 calc R . .
C26 C 0.3798(4) 0.2174(4) 0.0887(2) 0.0435(15) Uani 1 1 d . . .
H26 H 0.4404 0.2165 0.0952 0.052 Uiso 1 1 calc R . .
C27 C 0.3329(4) 0.1395(4) 0.10208(19) 0.0336(13) Uani 1 1 d . . .
C28 C 0.4671(4) 0.0552(4) 0.1295(2) 0.0405(15) Uani 1 1 d . . .
C29 C 0.5026(5) -0.0043(5) 0.0975(3) 0.0587(19) Uani 1 1 d . . .
C30 C 0.5914(5) -0.0128(5) 0.1013(3) 0.069(2) Uani 1 1 d . . .
H30 H 0.6168 -0.0521 0.0800 0.083 Uiso 1 1 calc R . .
C31 C 0.6433(4) 0.0343(5) 0.1350(3) 0.0556(19) Uani 1 1 d . . .
H31 H 0.7036 0.0274 0.1369 0.067 Uiso 1 1 calc R . .
C32 C 0.6075(4) 0.0915(4) 0.1661(2) 0.0444(15) Uani 1 1 d . . .
H32 H 0.6435 0.1238 0.1894 0.053 Uiso 1 1 calc R . .
C33 C 0.5193(4) 0.1026(4) 0.1640(2) 0.0357(14) Uani 1 1 d . . .
C34 C 0.1437(3) -0.1208(4) 0.27362(19) 0.0336(13) Uani 1 1 d . . .
C35 C 0.0568(4) -0.1443(4) 0.2722(2) 0.0386(14) Uani 1 1 d . . .
C36 C 0.0302(4) -0.2246(4) 0.2936(2) 0.0435(15) Uani 1 1 d . . .
H36 H -0.0289 -0.2404 0.2911 0.052 Uiso 1 1 calc R . .
C37 C 0.0895(4) -0.2817(4) 0.3185(2) 0.0435(15) Uani 1 1 d . . .
C38 C 0.1755(4) -0.2586(4) 0.3232(2) 0.0404(14) Uani 1 1 d . . .
H38 H 0.2159 -0.2965 0.3415 0.048 Uiso 1 1 calc R . .
C39 C 0.2021(4) -0.1784(4) 0.30052(19) 0.0344(13) Uani 1 1 d . . .
C40 C 0.2899(3) -0.1503(4) 0.31066(19) 0.0322(13) Uani 1 1 d . . .
H40 H 0.3260 -0.1889 0.3312 0.039 Uiso 1 1 calc R . .
C41 C 0.4052(3) -0.0472(4) 0.31703(19) 0.0309(13) Uani 1 1 d . . .
C42 C 0.4740(4) -0.0329(4) 0.2907(2) 0.0384(14) Uani 1 1 d . . .
H42 H 0.4660 -0.0434 0.2581 0.046 Uiso 1 1 calc R . .
C43 C 0.5507(4) -0.0048(4) 0.3104(2) 0.0408(15) Uani 1 1 d . . .
H43 H 0.5970 0.0017 0.2920 0.049 Uiso 1 1 calc R . .
C44 C 0.5631(4) 0.0154(4) 0.3585(2) 0.0392(14) Uani 1 1 d . . .
C45 C 0.6423(4) 0.0504(4) 0.3798(2) 0.0476(16) Uani 1 1 d . . .
H45 H 0.6892 0.0568 0.3619 0.057 Uiso 1 1 calc R . .
C46 C 0.6522(4) 0.0752(5) 0.4260(2) 0.0505(17) Uani 1 1 d . . .
H46 H 0.7052 0.0995 0.4398 0.061 Uiso 1 1 calc R . .
C47 C 0.5834(4) 0.0643(4) 0.4527(2) 0.0467(16) Uani 1 1 d . . .
H47 H 0.5902 0.0824 0.4845 0.056 Uiso 1 1 calc R . .
C48 C 0.5065(4) 0.0283(4) 0.4340(2) 0.0395(14) Uani 1 1 d . . .
H48 H 0.4615 0.0199 0.4530 0.047 Uiso 1 1 calc R . .
C49 C 0.4938(3) 0.0035(4) 0.3861(2) 0.0342(13) Uani 1 1 d . . .
C50 C 0.4135(3) -0.0315(4) 0.36475(19) 0.0309(12) Uani 1 1 d . . .
C51 C 0.3406(3) -0.0455(4) 0.39349(18) 0.0288(12) Uani 1 1 d . . .
C52 C 0.3372(3) -0.1274(4) 0.42180(19) 0.0311(12) Uani 1 1 d . . .
C53 C 0.4018(4) -0.1971(4) 0.4244(2) 0.0408(15) Uani 1 1 d . . .
H53 H 0.4498 -0.1893 0.4074 0.049 Uiso 1 1 calc R . .
C54 C 0.3959(5) -0.2759(4) 0.4513(2) 0.0554(18) Uani 1 1 d . . .
H54 H 0.4398 -0.3220 0.4525 0.066 Uiso 1 1 calc R . .
C55 C 0.3267(5) -0.2896(5) 0.4770(3) 0.060(2) Uani 1 1 d . . .
H55 H 0.3236 -0.3443 0.4955 0.072 Uiso 1 1 calc R . .
C56 C 0.2636(4) -0.2237(4) 0.4752(2) 0.0487(17) Uani 1 1 d . . .
H56 H 0.2163 -0.2336 0.4925 0.058 Uiso 1 1 calc R . .
C57 C 0.2665(4) -0.1411(4) 0.4483(2) 0.0362(14) Uani 1 1 d . . .
C58 C 0.2030(4) -0.0720(4) 0.4463(2) 0.0418(15) Uani 1 1 d . . .
H58 H 0.1561 -0.0803 0.4642 0.050 Uiso 1 1 calc R . .
C59 C 0.2058(4) 0.0063(4) 0.4200(2) 0.0410(15) Uani 1 1 d . . .
H59 H 0.1619 0.0523 0.4198 0.049 Uiso 1 1 calc R . .
C60 C 0.2757(3) 0.0195(4) 0.39229(19) 0.0333(13) Uani 1 1 d . . .
C61 C 0.2293(4) 0.1826(4) 0.3722(2) 0.0389(15) Uani 1 1 d . . .
C62 C 0.2630(4) 0.2446(4) 0.4057(2) 0.0455(16) Uani 1 1 d . . .
C63 C 0.2196(5) 0.3283(5) 0.4123(3) 0.062(2) Uani 1 1 d . . .
H63 H 0.2425 0.3718 0.4353 0.074 Uiso 1 1 calc R . .
C64 C 0.1438(5) 0.3482(5) 0.3859(3) 0.070(2) Uani 1 1 d . . .
H64 H 0.1148 0.4056 0.3901 0.084 Uiso 1 1 calc R . .
C65 C 0.1103(4) 0.2836(5) 0.3529(3) 0.0560(18) Uani 1 1 d . . .
H65 H 0.0576 0.2976 0.3350 0.067 Uiso 1 1 calc R . .
C66 C 0.1504(4) 0.2002(4) 0.3453(2) 0.0435(15) Uani 1 1 d . . .
C67 C 0.4458(6) -0.0524(7) 0.0594(3) 0.104(3) Uani 1 1 d . . .
H67A H 0.4122 -0.0051 0.0408 0.156 Uiso 1 1 calc R . .
H67B H 0.4072 -0.0957 0.0732 0.156 Uiso 1 1 calc R . .
H67C H 0.4812 -0.0876 0.0395 0.156 Uiso 1 1 calc R . .
C68 C 0.4825(4) 0.1679(5) 0.1978(2) 0.060(2) Uani 1 1 d . . .
H68A H 0.4842 0.2326 0.1863 0.090 Uiso 1 1 calc R . .
H68B H 0.5162 0.1634 0.2282 0.090 Uiso 1 1 calc R . .
H68C H 0.4231 0.1501 0.2007 0.090 Uiso 1 1 calc R . .
C69 C 0.3460(4) 0.2243(5) 0.4358(2) 0.0585(19) Uani 1 1 d . . .
H69A H 0.3383 0.1696 0.4556 0.088 Uiso 1 1 calc R . .
H69B H 0.3621 0.2790 0.4554 0.088 Uiso 1 1 calc R . .
H69C H 0.3913 0.2110 0.4159 0.088 Uiso 1 1 calc R . .
C70 C 0.1111(4) 0.1316(5) 0.3111(2) 0.0555(18) Uani 1 1 d . . .
H70A H 0.0499 0.1452 0.3044 0.083 Uiso 1 1 calc R . .
H70B H 0.1186 0.0680 0.3239 0.083 Uiso 1 1 calc R . .
H70C H 0.1387 0.1360 0.2824 0.083 Uiso 1 1 calc R . .
C71 C 0.3455(6) -0.1620(5) 0.1924(3) 0.080(3) Uani 1 1 d . . .
H71A H 0.3931 -0.1766 0.2160 0.120 Uiso 1 1 calc R . .
H71B H 0.3631 -0.1733 0.1613 0.120 Uiso 1 1 calc R . .
H71C H 0.2965 -0.2021 0.1970 0.120 Uiso 1 1 calc R . .
C72 C 0.1039(12) 0.5429(12) 0.1186(6) 0.087(5) Uiso 0.50 1 d P . .
H72A H 0.1175 0.5761 0.1486 0.104 Uiso 0.50 1 calc PR . .
H72B H 0.1564 0.5106 0.1111 0.104 Uiso 0.50 1 calc PR . .


_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 O3 1.723(4) . ?
Al1 O2 1.786(4) . ?
Al1 O1 1.787(4) . ?
Al1 N1 2.039(5) . ?
Al1 N3 2.060(5) . ?
Cl1 C2 1.744(6) . ?
Cl2 C4 1.751(6) . ?
Cl3 C35 1.731(6) . ?
Cl4 C37 1.741(6) . ?
Cl5 C72 1.680(18) . ?
Cl6 C72 1.743(18) . ?
N1 C7 1.304(7) . ?
N1 C8 1.462(7) . ?
N2 C27 1.393(7) . ?
N2 C28 1.433(7) . ?
N2 H2A 0.9317 . ?
N3 C40 1.306(7) . ?
N3 C41 1.438(7) . ?
N4 C60 1.382(7) . ?
N4 C61 1.439(7) . ?
N4 H4A 0.9498 . ?
O1 C1 1.312(6) . ?
O2 C34 1.324(6) . ?
O3 C71 1.432(8) . ?
C1 C2 1.405(7) . ?
C1 C6 1.410(8) . ?
C2 C3 1.365(8) . ?
C3 C4 1.393(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(8) . ?
C5 C6 1.395(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.434(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(8) . ?
C8 C17 1.390(8) . ?
C9 C10 1.374(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.415(8) . ?
C10 H10 0.9500 . ?
C11 C16 1.391(7) . ?
C11 C12 1.418(7) . ?
C12 C13 1.360(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.372(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.360(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.408(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.456(7) . ?
C17 C18 1.515(7) . ?
C18 C27 1.379(7) . ?
C18 C19 1.402(8) . ?
C19 C24 1.415(8) . ?
C19 C20 1.427(8) . ?
C20 C21 1.379(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.414(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.354(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.433(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.418(9) . ?
C25 C26 1.339(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.408(7) . ?
C26 H26 0.9500 . ?
C28 C33 1.395(8) . ?
C28 C29 1.414(9) . ?
C29 C30 1.394(10) . ?
C29 C67 1.505(10) . ?
C30 C31 1.378(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.376(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(8) . ?
C32 H32 0.9500 . ?
C33 C68 1.508(8) . ?
C34 C35 1.401(7) . ?
C34 C39 1.403(8) . ?
C35 C36 1.385(8) . ?
C36 C37 1.382(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.383(8) . ?
C38 C39 1.402(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.437(7) . ?
C40 H40 0.9500 . ?
C41 C50 1.390(7) . ?
C41 C42 1.403(7) . ?
C42 C43 1.339(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.412(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.420(8) . ?
C44 C49 1.426(8) . ?
C45 C46 1.374(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.402(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.369(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.423(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.434(7) . ?
C50 C51 1.499(7) . ?
C51 C60 1.375(7) . ?
C51 C52 1.428(7) . ?
C52 C53 1.416(8) . ?
C52 C57 1.429(8) . ?
C53 C54 1.373(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.395(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.361(9) . ?
C55 H55 0.9500 . ?
C56 C57 1.412(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.398(8) . ?
C58 C59 1.353(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.440(8) . ?
C59 H59 0.9500 . ?
C61 C62 1.373(8) . ?
C61 C66 1.415(8) . ?
C62 C63 1.396(9) . ?
C62 C69 1.518(9) . ?
C63 C64 1.374(10) . ?
C63 H63 0.9500 . ?
C64 C65 1.387(10) . ?
C64 H64 0.9500 . ?
C65 C66 1.373(9) . ?
C65 H65 0.9500 . ?
C66 C70 1.476(9) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
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 H72A 0.9900 . ?
C72 H72B 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
O3 Al1 O2 120.59(19) . . ?
O3 Al1 O1 118.65(19) . . ?
O2 Al1 O1 120.70(18) . . ?
O3 Al1 N1 90.71(19) . . ?
O2 Al1 N1 87.88(18) . . ?
O1 Al1 N1 88.86(18) . . ?
O3 Al1 N3 95.76(19) . . ?
O2 Al1 N3 87.72(18) . . ?
O1 Al1 N3 89.16(18) . . ?
N1 Al1 N3 173.40(19) . . ?
C7 N1 C8 115.8(5) . . ?
C7 N1 Al1 125.1(4) . . ?
C8 N1 Al1 119.0(3) . . ?
C27 N2 C28 122.8(5) . . ?
C27 N2 H2A 122.0 . . ?
C28 N2 H2A 115.1 . . ?
C40 N3 C41 115.6(4) . . ?
C40 N3 Al1 122.9(4) . . ?
C41 N3 Al1 121.5(3) . . ?
C60 N4 C61 123.2(4) . . ?
C60 N4 H4A 118.2 . . ?
C61 N4 H4A 110.1 . . ?
C1 O1 Al1 134.9(4) . . ?
C34 O2 Al1 133.0(4) . . ?
C71 O3 Al1 132.9(4) . . ?
O1 C1 C2 120.9(5) . . ?
O1 C1 C6 122.9(5) . . ?
C2 C1 C6 116.2(5) . . ?
C3 C2 C1 123.1(5) . . ?
C3 C2 Cl1 118.6(4) . . ?
C1 C2 Cl1 118.2(4) . . ?
C2 C3 C4 118.8(5) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 120.8(5) . . ?
C5 C4 Cl2 119.6(5) . . ?
C3 C4 Cl2 119.5(5) . . ?
C4 C5 C6 119.2(6) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 121.4(5) . . ?
C5 C6 C7 117.6(5) . . ?
C1 C6 C7 120.8(5) . . ?
N1 C7 C6 125.1(5) . . ?
N1 C7 H7 117.4 . . ?
C6 C7 H7 117.4 . . ?
C9 C8 C17 122.6(5) . . ?
C9 C8 N1 117.6(5) . . ?
C17 C8 N1 119.8(5) . . ?
C10 C9 C8 119.9(5) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.9(5) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C16 C11 C10 119.2(5) . . ?
C16 C11 C12 119.7(5) . . ?
C10 C11 C12 121.1(5) . . ?
C13 C12 C11 120.3(6) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 119.4(6) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 122.1(6) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C14 C15 C16 120.1(6) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 118.3(5) . . ?
C11 C16 C17 120.1(5) . . ?
C15 C16 C17 121.6(5) . . ?
C8 C17 C16 117.1(5) . . ?
C8 C17 C18 124.4(5) . . ?
C16 C17 C18 118.4(5) . . ?
C27 C18 C19 119.6(5) . . ?
C27 C18 C17 121.9(5) . . ?
C19 C18 C17 118.2(5) . . ?
C18 C19 C24 120.5(5) . . ?
C18 C19 C20 122.1(5) . . ?
C24 C19 C20 117.4(5) . . ?
C21 C20 C19 120.9(6) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.8(7) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 119.8(7) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.7(6) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C25 118.5(6) . . ?
C19 C24 C23 120.2(6) . . ?
C25 C24 C23 121.3(6) . . ?
C26 C25 C24 119.6(6) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 122.8(6) . . ?
C25 C26 H26 118.6 . . ?
C27 C26 H26 118.6 . . ?
C18 C27 N2 121.7(5) . . ?
C18 C27 C26 119.0(5) . . ?
N2 C27 C26 119.3(5) . . ?
C33 C28 C29 121.0(6) . . ?
C33 C28 N2 120.8(5) . . ?
C29 C28 N2 118.3(6) . . ?
C30 C29 C28 117.5(7) . . ?
C30 C29 C67 121.9(7) . . ?
C28 C29 C67 120.5(6) . . ?
C31 C30 C29 121.7(7) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C32 C31 C30 119.9(6) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 120.9(6) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C28 119.0(6) . . ?
C32 C33 C68 119.4(6) . . ?
C28 C33 C68 121.5(5) . . ?
O2 C34 C35 119.9(5) . . ?
O2 C34 C39 123.0(5) . . ?
C35 C34 C39 117.1(5) . . ?
C36 C35 C34 121.6(6) . . ?
C36 C35 Cl3 119.4(5) . . ?
C34 C35 Cl3 118.9(5) . . ?
C37 C36 C35 119.9(6) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 120.7(5) . . ?
C36 C37 Cl4 119.1(5) . . ?
C38 C37 Cl4 120.2(5) . . ?
C37 C38 C39 119.0(6) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
C34 C39 C38 121.6(5) . . ?
C34 C39 C40 120.6(5) . . ?
C38 C39 C40 117.3(5) . . ?
N3 C40 C39 124.9(5) . . ?
N3 C40 H40 117.6 . . ?
C39 C40 H40 117.6 . . ?
C50 C41 C42 121.3(5) . . ?
C50 C41 N3 119.7(5) . . ?
C42 C41 N3 119.0(5) . . ?
C43 C42 C41 121.6(6) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C42 C43 C44 120.2(5) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C43 C44 C45 121.4(6) . . ?
C43 C44 C49 119.5(5) . . ?
C45 C44 C49 119.0(6) . . ?
C46 C45 C44 121.0(6) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C47 119.5(6) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C48 C47 C46 121.6(6) . . ?
C48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C47 C48 C49 120.3(6) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C48 C49 C44 118.6(5) . . ?
C48 C49 C50 122.0(5) . . ?
C44 C49 C50 119.4(5) . . ?
C41 C50 C49 117.9(5) . . ?
C41 C50 C51 122.2(5) . . ?
C49 C50 C51 119.9(5) . . ?
C60 C51 C52 119.3(5) . . ?
C60 C51 C50 120.4(5) . . ?
C52 C51 C50 120.3(5) . . ?
C53 C52 C51 122.0(5) . . ?
C53 C52 C57 118.1(5) . . ?
C51 C52 C57 119.8(5) . . ?
C54 C53 C52 120.6(6) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 121.3(6) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 H54 119.3 . . ?
C56 C55 C54 119.4(6) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
C55 C56 C57 121.8(6) . . ?
C55 C56 H56 119.1 . . ?
C57 C56 H56 119.1 . . ?
C58 C57 C56 122.8(5) . . ?
C58 C57 C52 118.4(5) . . ?
C56 C57 C52 118.7(5) . . ?
C59 C58 C57 122.4(5) . . ?
C59 C58 H58 118.8 . . ?
C57 C58 H58 118.8 . . ?
C58 C59 C60 119.5(5) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 H59 120.2 . . ?
C51 C60 N4 121.1(5) . . ?
C51 C60 C59 120.5(5) . . ?
N4 C60 C59 118.4(5) . . ?
C62 C61 C66 121.6(5) . . ?
C62 C61 N4 120.0(6) . . ?
C66 C61 N4 118.4(6) . . ?
C61 C62 C63 119.2(6) . . ?
C61 C62 C69 121.7(6) . . ?
C63 C62 C69 119.1(6) . . ?
C64 C63 C62 120.4(7) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C63 C64 C65 119.3(6) . . ?
C63 C64 H64 120.3 . . ?
C65 C64 H64 120.3 . . ?
C66 C65 C64 122.4(7) . . ?
C66 C65 H65 118.8 . . ?
C64 C65 H65 118.8 . . ?
C65 C66 C61 117.1(6) . . ?
C65 C66 C70 120.8(6) . . ?
C61 C66 C70 122.1(6) . . ?
C29 C67 H67A 109.5 . . ?
C29 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C29 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C33 C68 H68A 109.5 . . ?
C33 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C33 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C62 C69 H69A 109.5 . . ?
C62 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C62 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 H70A 109.5 . . ?
C66 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C66 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O3 C71 H71A 109.5 . . ?
O3 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
O3 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Cl5 C72 Cl6 112.8(11) . . ?
Cl5 C72 H72A 109.0 . . ?
Cl6 C72 H72A 109.0 . . ?
Cl5 C72 H72B 109.0 . . ?
Cl6 C72 H72B 109.0 . . ?
H72A C72 H72B 107.8 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.491
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.112
####################################################################### 
# 
# 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_x211
_database_code_depnum_ccdc_archive 'CCDC 951766'
_audit_update_record             
;
2013-07-23 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H50 Al Cl3 N4 O2'
_chemical_formula_weight         1088.45

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           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                   14.265(3)
_cell_length_b                   20.847(4)
_cell_length_c                   18.412(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.691(4)
_cell_angle_gamma                90.00
_cell_volume                     5426.1(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    188(2)
_cell_measurement_reflns_used    1552
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      19.29

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2264
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9518
_exptl_absorpt_correction_T_max  0.9767
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      188(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 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30765
_diffrn_reflns_av_R_equivalents  0.1393
_diffrn_reflns_av_sigmaI/netI    0.1643
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         25.06
_reflns_number_total             9582
_reflns_number_gt                4424
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.1433P)²+1.4658P] 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         9582
_refine_ls_number_parameters     704
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2017
_refine_ls_R_factor_gt           0.0948
_refine_ls_wR_factor_ref         0.2932
_refine_ls_wR_factor_gt          0.2311
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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 0.57564(14) 0.22582(8) 0.13700(10) 0.0273(5) Uani 1 1 d . . .
O1 O 0.6187(3) 0.30564(19) 0.1472(2) 0.0306(10) Uani 1 1 d . . .
O2 O 0.6527(3) 0.15845(19) 0.1411(2) 0.0311(11) Uani 1 1 d . . .
N1 N 0.5978(4) 0.2297(2) 0.0267(3) 0.0257(12) Uani 1 1 d . . .
N2 N 0.8313(4) 0.1661(2) 0.0603(3) 0.0320(13) Uani 1 1 d . . .
H2A H 0.7733 0.1588 0.0819 0.038 Uiso 1 1 d R . .
N3 N 0.5914(4) 0.2250(2) 0.2518(3) 0.0280(12) Uani 1 1 d . . .
N4 N 0.7982(4) 0.2961(3) 0.2566(3) 0.0378(14) Uani 1 1 d . . .
H4A H 0.7349 0.3072 0.2329 0.045 Uiso 1 1 d R . .
Cl1 Cl 0.9426(3) 0.44408(16) -0.1245(3) 0.1546(17) Uani 1 1 d . . .
Cl2 Cl 0.8598(3) 0.50311(19) -0.00860(17) 0.1276(12) Uani 1 1 d . . .
Cl3 Cl 0.7509(3) 0.48264(17) -0.14936(16) 0.1209(12) Uani 1 1 d . . .
C1 C 0.6183(5) 0.3548(3) 0.1007(3) 0.0309(15) Uani 1 1 d . . .
C2 C 0.6230(5) 0.4177(3) 0.1281(4) 0.0427(18) Uani 1 1 d . . .
H2 H 0.6250 0.4247 0.1792 0.051 Uiso 1 1 calc R . .
C3 C 0.6247(6) 0.4681(3) 0.0827(4) 0.057(2) Uani 1 1 d . . .
H3 H 0.6268 0.5103 0.1023 0.068 Uiso 1 1 calc R . .
C4 C 0.6232(6) 0.4596(3) 0.0080(5) 0.062(2) Uani 1 1 d . . .
H4 H 0.6244 0.4958 -0.0232 0.074 Uiso 1 1 calc R . .
C5 C 0.6201(5) 0.3985(3) -0.0210(4) 0.0436(19) Uani 1 1 d . . .
H5 H 0.6202 0.3926 -0.0721 0.052 Uiso 1 1 calc R . .
C6 C 0.6167(4) 0.3449(3) 0.0250(4) 0.0309(15) Uani 1 1 d . . .
C7 C 0.6100(4) 0.2819(3) -0.0073(3) 0.0285(15) Uani 1 1 d . . .
H7 H 0.6152 0.2789 -0.0581 0.034 Uiso 1 1 calc R . .
C8 C 0.5976(4) 0.1712(3) -0.0140(3) 0.0269(15) Uani 1 1 d . . .
C9 C 0.5187(5) 0.1295(3) -0.0134(3) 0.0295(15) Uani 1 1 d . . .
H9 H 0.4684 0.1416 0.0128 0.035 Uiso 1 1 calc R . .
C10 C 0.5143(5) 0.0728(3) -0.0498(3) 0.0336(16) Uani 1 1 d . . .
H10 H 0.4603 0.0462 -0.0497 0.040 Uiso 1 1 calc R . .
C11 C 0.5878(4) 0.0528(3) -0.0877(3) 0.0257(14) Uani 1 1 d . . .
C12 C 0.5861(5) -0.0069(3) -0.1261(3) 0.0377(17) Uani 1 1 d . . .
H12 H 0.5337 -0.0349 -0.1256 0.045 Uiso 1 1 calc R . .
C13 C 0.6576(6) -0.0242(3) -0.1631(4) 0.0447(19) Uani 1 1 d . . .
H13 H 0.6536 -0.0632 -0.1900 0.054 Uiso 1 1 calc R . .
C14 C 0.7368(5) 0.0147(3) -0.1622(4) 0.0390(18) Uani 1 1 d . . .
H14 H 0.7877 0.0015 -0.1872 0.047 Uiso 1 1 calc R . .
C15 C 0.7417(5) 0.0722(3) -0.1252(3) 0.0352(16) Uani 1 1 d . . .
H15 H 0.7961 0.0985 -0.1251 0.042 Uiso 1 1 calc R . .
C16 C 0.6677(4) 0.0928(3) -0.0873(3) 0.0249(14) Uani 1 1 d . . .
C17 C 0.6711(4) 0.1540(3) -0.0517(3) 0.0246(14) Uani 1 1 d . . .
C18 C 0.7531(4) 0.1971(3) -0.0579(3) 0.0250(14) Uani 1 1 d . . .
C19 C 0.7522(4) 0.2324(3) -0.1249(3) 0.0268(14) Uani 1 1 d . . .
C20 C 0.6755(5) 0.2305(3) -0.1808(3) 0.0346(16) Uani 1 1 d . . .
H20 H 0.6212 0.2061 -0.1739 0.041 Uiso 1 1 calc R . .
C21 C 0.6771(5) 0.2632(3) -0.2458(4) 0.0394(18) Uani 1 1 d . . .
H21 H 0.6239 0.2615 -0.2828 0.047 Uiso 1 1 calc R . .
C22 C 0.7558(5) 0.2986(3) -0.2572(4) 0.0433(18) Uani 1 1 d . . .
H22 H 0.7569 0.3208 -0.3021 0.052 Uiso 1 1 calc R . .
C23 C 0.8309(6) 0.3015(3) -0.2046(4) 0.0444(19) Uani 1 1 d . . .
H23 H 0.8848 0.3256 -0.2133 0.053 Uiso 1 1 calc R . .
C24 C 0.8318(5) 0.2695(3) -0.1368(3) 0.0320(16) Uani 1 1 d . . .
C25 C 0.9094(5) 0.2719(3) -0.0802(4) 0.0362(16) Uani 1 1 d . . .
H25 H 0.9629 0.2974 -0.0869 0.043 Uiso 1 1 calc R . .
C26 C 0.9096(5) 0.2386(3) -0.0165(3) 0.0326(16) Uani 1 1 d . . .
H26 H 0.9625 0.2417 0.0206 0.039 Uiso 1 1 calc R . .
C27 C 0.8310(4) 0.1993(3) -0.0050(3) 0.0275(15) Uani 1 1 d . . .
C28 C 0.9121(5) 0.1436(3) 0.1062(4) 0.0316(16) Uani 1 1 d . . .
C29 C 0.9031(5) 0.1333(3) 0.1795(4) 0.0366(17) Uani 1 1 d . . .
H29 H 0.8452 0.1425 0.1974 0.044 Uiso 1 1 calc R . .
C30 C 0.9784(5) 0.1098(3) 0.2256(4) 0.0442(19) Uani 1 1 d . . .
H30 H 0.9720 0.1025 0.2757 0.053 Uiso 1 1 calc R . .
C31 C 1.0631(5) 0.0964(3) 0.2009(4) 0.0466(19) Uani 1 1 d . . .
H31 H 1.1146 0.0795 0.2334 0.056 Uiso 1 1 calc R . .
C32 C 1.0722(5) 0.1079(3) 0.1282(4) 0.0400(18) Uani 1 1 d . . .
H32 H 1.1311 0.1006 0.1107 0.048 Uiso 1 1 calc R . .
C33 C 0.9962(5) 0.1298(3) 0.0813(4) 0.0368(17) Uani 1 1 d . . .
H33 H 1.0018 0.1355 0.0308 0.044 Uiso 1 1 calc R . .
C34 C 0.6559(4) 0.1075(3) 0.1855(3) 0.0291(15) Uani 1 1 d . . .
C35 C 0.6841(5) 0.0480(3) 0.1614(4) 0.0354(16) Uani 1 1 d . . .
H35 H 0.6988 0.0438 0.1128 0.042 Uiso 1 1 calc R . .
C36 C 0.6910(5) -0.0051(3) 0.2066(4) 0.0421(18) Uani 1 1 d . . .
H36 H 0.7102 -0.0450 0.1886 0.051 Uiso 1 1 calc R . .
C37 C 0.6703(5) -0.0009(3) 0.2779(4) 0.048(2) Uani 1 1 d . . .
H37 H 0.6750 -0.0376 0.3088 0.057 Uiso 1 1 calc R . .
C38 C 0.6429(5) 0.0575(3) 0.3031(4) 0.0427(19) Uani 1 1 d . . .
H38 H 0.6297 0.0609 0.3521 0.051 Uiso 1 1 calc R . .
C39 C 0.6339(4) 0.1123(3) 0.2579(3) 0.0293(15) Uani 1 1 d . . .
C40 C 0.6095(4) 0.1732(3) 0.2882(4) 0.0304(15) Uani 1 1 d . . .
H40 H 0.6067 0.1749 0.3394 0.037 Uiso 1 1 calc R . .
C41 C 0.5820(4) 0.2826(3) 0.2942(3) 0.0261(15) Uani 1 1 d . . .
C42 C 0.5027(5) 0.3224(3) 0.2754(4) 0.0348(16) Uani 1 1 d . . .
H42 H 0.4548 0.3099 0.2372 0.042 Uiso 1 1 calc R . .
C43 C 0.4940(5) 0.3784(3) 0.3112(4) 0.0359(17) Uani 1 1 d . . .
H43 H 0.4391 0.4040 0.2986 0.043 Uiso 1 1 calc R . .
C44 C 0.5648(5) 0.3993(3) 0.3668(3) 0.0329(16) Uani 1 1 d . . .
C45 C 0.5574(5) 0.4589(3) 0.4031(4) 0.0406(18) Uani 1 1 d . . .
H45 H 0.5028 0.4848 0.3912 0.049 Uiso 1 1 calc R . .
C46 C 0.6278(6) 0.4785(3) 0.4545(4) 0.050(2) Uani 1 1 d . . .
H46 H 0.6220 0.5187 0.4779 0.060 Uiso 1 1 calc R . .
C47 C 0.7100(6) 0.4413(3) 0.4745(4) 0.0434(19) Uani 1 1 d . . .
H47 H 0.7587 0.4558 0.5111 0.052 Uiso 1 1 calc R . .
C48 C 0.7177(5) 0.3835(3) 0.4396(3) 0.0363(17) Uani 1 1 d . . .
H48 H 0.7727 0.3580 0.4523 0.044 Uiso 1 1 calc R . .
C49 C 0.6463(5) 0.3612(3) 0.3856(3) 0.0309(16) Uani 1 1 d . . .
C50 C 0.6535(4) 0.3011(3) 0.3481(3) 0.0273(15) Uani 1 1 d . . .
C51 C 0.7412(5) 0.2610(3) 0.3678(3) 0.0307(15) Uani 1 1 d . . .
C52 C 0.7519(5) 0.2239(3) 0.4335(3) 0.0333(16) Uani 1 1 d . . .
C53 C 0.6860(5) 0.2240(3) 0.4832(4) 0.0400(17) Uani 1 1 d . . .
H53 H 0.6301 0.2490 0.4729 0.048 Uiso 1 1 calc R . .
C54 C 0.7002(6) 0.1886(4) 0.5463(4) 0.057(2) Uani 1 1 d . . .
H54 H 0.6549 0.1899 0.5797 0.068 Uiso 1 1 calc R . .
C55 C 0.7812(7) 0.1505(4) 0.5619(4) 0.063(3) Uani 1 1 d . . .
H55 H 0.7903 0.1258 0.6056 0.076 Uiso 1 1 calc R . .
C56 C 0.8469(6) 0.1486(3) 0.5147(4) 0.053(2) Uani 1 1 d . . .
H56 H 0.9012 0.1221 0.5252 0.063 Uiso 1 1 calc R . .
C57 C 0.8344(5) 0.1860(3) 0.4503(4) 0.0368(17) Uani 1 1 d . . .
C58 C 0.9019(5) 0.1862(3) 0.4015(4) 0.0374(17) Uani 1 1 d . . .
H58 H 0.9556 0.1591 0.4111 0.045 Uiso 1 1 calc R . .
C59 C 0.8928(5) 0.2243(3) 0.3405(4) 0.0361(17) Uani 1 1 d . . .
H59 H 0.9415 0.2250 0.3100 0.043 Uiso 1 1 calc R . .
C60 C 0.8115(4) 0.2623(3) 0.3228(3) 0.0276(15) Uani 1 1 d . . .
C61 C 0.8708(5) 0.3243(3) 0.2229(3) 0.0301(15) Uani 1 1 d . . .
C62 C 0.9490(5) 0.3517(3) 0.2630(4) 0.0383(17) Uani 1 1 d . . .
H62 H 0.9560 0.3499 0.3150 0.046 Uiso 1 1 calc R . .
C63 C 1.0177(5) 0.3818(3) 0.2285(4) 0.0417(18) Uani 1 1 d . . .
H63 H 1.0713 0.4004 0.2569 0.050 Uiso 1 1 calc R . .
C64 C 1.0086(5) 0.3848(3) 0.1537(4) 0.0428(19) Uani 1 1 d . . .
H64 H 1.0556 0.4051 0.1298 0.051 Uiso 1 1 calc R . .
C65 C 0.9297(6) 0.3576(3) 0.1135(4) 0.0447(19) Uani 1 1 d . . .
H65 H 0.9219 0.3604 0.0615 0.054 Uiso 1 1 calc R . .
C66 C 0.8625(5) 0.3269(3) 0.1474(3) 0.0377(17) Uani 1 1 d . . .
H66 H 0.8100 0.3072 0.1187 0.045 Uiso 1 1 calc R . .
C67 C 0.4376(4) 0.2095(2) 0.1233(3) 0.0156(12) Uani 1 1 d . . .
H67A H 0.4079 0.2349 0.1587 0.023 Uiso 1 1 calc R . .
H67B H 0.4260 0.1638 0.1309 0.023 Uiso 1 1 calc R . .
H67C H 0.4107 0.2216 0.0734 0.023 Uiso 1 1 calc R . .
C68 C 0.8444(8) 0.4533(5) -0.0848(6) 0.087(3) Uani 1 1 d . . .
H68 H 0.8254 0.4101 -0.0683 0.104 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 O1 1.775(4) . ?
Al1 O2 1.779(4) . ?
Al1 C67 1.981(6) . ?
Al1 N3 2.096(5) . ?
Al1 N1 2.099(5) . ?
O1 C1 1.335(7) . ?
O2 C34 1.337(7) . ?
N1 C7 1.279(7) . ?
N1 C8 1.432(7) . ?
N2 C27 1.387(7) . ?
N2 C28 1.414(8) . ?
N2 H2A 0.9756 . ?
N3 C40 1.278(7) . ?
N3 C41 1.447(7) . ?
N4 C60 1.399(8) . ?
N4 C61 1.405(8) . ?
N4 H4A 0.9772 . ?
Cl1 C68 1.676(10) . ?
Cl2 C68 1.735(10) . ?
Cl3 C68 1.772(11) . ?
C1 C2 1.403(8) . ?
C1 C6 1.405(9) . ?
C2 C3 1.345(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.407(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.439(8) . ?
C7 H7 0.9500 . ?
C8 C17 1.380(8) . ?
C8 C9 1.422(8) . ?
C9 C10 1.356(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(8) . ?
C10 H10 0.9500 . ?
C11 C16 1.412(8) . ?
C11 C12 1.430(8) . ?
C12 C13 1.348(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.408(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.432(8) . ?
C17 C18 1.491(8) . ?
C18 C27 1.377(8) . ?
C18 C19 1.435(8) . ?
C19 C20 1.399(9) . ?
C19 C24 1.414(8) . ?
C20 C21 1.380(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.346(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.414(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.417(9) . ?
C25 C26 1.363(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.428(8) . ?
C26 H26 0.9500 . ?
C28 C33 1.372(9) . ?
C28 C29 1.389(9) . ?
C29 C30 1.368(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.376(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.371(9) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.396(8) . ?
C34 C39 1.414(8) . ?
C35 C36 1.379(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.377(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.409(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.448(8) . ?
C40 H40 0.9500 . ?
C41 C50 1.380(9) . ?
C41 C42 1.408(9) . ?
C42 C43 1.354(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.407(9) . ?
C43 H43 0.9500 . ?
C44 C49 1.413(9) . ?
C44 C45 1.420(9) . ?
C45 C46 1.348(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.414(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.377(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.404(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.442(8) . ?
C50 C51 1.507(9) . ?
C51 C60 1.383(8) . ?
C51 C52 1.428(8) . ?
C52 C53 1.396(9) . ?
C52 C57 1.417(9) . ?
C53 C54 1.368(10) . ?
C53 H53 0.9500 . ?
C54 C55 1.400(12) . ?
C54 H54 0.9500 . ?
C55 C56 1.361(11) . ?
C55 H55 0.9500 . ?
C56 C57 1.412(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.402(9) . ?
C58 C59 1.367(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.408(9) . ?
C59 H59 0.9500 . ?
C61 C62 1.376(9) . ?
C61 C66 1.381(8) . ?
C62 C63 1.388(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.367(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.383(10) . ?
C64 H64 0.9500 . ?
C65 C66 1.371(9) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O2 122.2(2) . . ?
O1 Al1 C67 119.9(2) . . ?
O2 Al1 C67 117.9(2) . . ?
O1 Al1 N3 84.96(19) . . ?
O2 Al1 N3 88.2(2) . . ?
C67 Al1 N3 95.6(2) . . ?
O1 Al1 N1 88.34(19) . . ?
O2 Al1 N1 84.23(19) . . ?
C67 Al1 N1 99.1(2) . . ?
N3 Al1 N1 165.2(2) . . ?
C1 O1 Al1 132.8(4) . . ?
C34 O2 Al1 128.5(4) . . ?
C7 N1 C8 117.4(5) . . ?
C7 N1 Al1 123.7(4) . . ?
C8 N1 Al1 118.9(4) . . ?
C27 N2 C28 126.2(5) . . ?
C27 N2 H2A 121.8 . . ?
C28 N2 H2A 111.9 . . ?
C40 N3 C41 116.4(5) . . ?
C40 N3 Al1 121.5(4) . . ?
C41 N3 Al1 122.1(4) . . ?
C60 N4 C61 125.0(6) . . ?
C60 N4 H4A 121.1 . . ?
C61 N4 H4A 113.4 . . ?
O1 C1 C2 119.4(6) . . ?
O1 C1 C6 121.4(5) . . ?
C2 C1 C6 119.2(6) . . ?
C3 C2 C1 120.7(7) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 121.2(7) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 119.9(7) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.1(7) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 118.9(6) . . ?
C1 C6 C7 122.3(6) . . ?
C5 C6 C7 118.8(6) . . ?
N1 C7 C6 125.5(6) . . ?
N1 C7 H7 117.3 . . ?
C6 C7 H7 117.3 . . ?
C17 C8 C9 120.1(5) . . ?
C17 C8 N1 122.4(5) . . ?
C9 C8 N1 117.6(5) . . ?
C10 C9 C8 120.8(6) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 121.3(6) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C16 118.7(5) . . ?
C10 C11 C12 122.9(6) . . ?
C16 C11 C12 118.5(6) . . ?
C13 C12 C11 121.2(7) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 120.5(6) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 120.0(6) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 121.3(6) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C11 C16 C15 118.4(5) . . ?
C11 C16 C17 120.4(5) . . ?
C15 C16 C17 121.1(5) . . ?
C8 C17 C16 118.7(5) . . ?
C8 C17 C18 122.6(5) . . ?
C16 C17 C18 118.7(5) . . ?
C27 C18 C19 120.3(6) . . ?
C27 C18 C17 122.2(5) . . ?
C19 C18 C17 117.3(5) . . ?
C20 C19 C24 117.8(6) . . ?
C20 C19 C18 122.2(6) . . ?
C24 C19 C18 120.0(6) . . ?
C21 C20 C19 121.5(6) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 120.2(7) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 120.0(7) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 121.7(7) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C19 118.9(6) . . ?
C23 C24 C25 123.1(6) . . ?
C19 C24 C25 118.0(6) . . ?
C26 C25 C24 121.8(6) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 C27 120.6(6) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C18 C27 N2 120.3(6) . . ?
C18 C27 C26 119.4(6) . . ?
N2 C27 C26 120.2(6) . . ?
C33 C28 C29 119.4(6) . . ?
C33 C28 N2 123.3(6) . . ?
C29 C28 N2 117.2(6) . . ?
C30 C29 C28 119.5(7) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 121.3(7) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C30 C31 C32 119.0(7) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C33 C32 C31 119.9(7) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C28 120.9(6) . . ?
C32 C33 H33 119.6 . . ?
C28 C33 H33 119.6 . . ?
O2 C34 C35 120.0(6) . . ?
O2 C34 C39 121.8(5) . . ?
C35 C34 C39 118.1(6) . . ?
C36 C35 C34 121.5(6) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C37 120.9(6) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C38 C37 C36 118.7(6) . . ?
C38 C37 H37 120.7 . . ?
C36 C37 H37 120.7 . . ?
C37 C38 C39 121.7(6) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C34 C39 C38 119.0(6) . . ?
C34 C39 C40 121.3(6) . . ?
C38 C39 C40 119.5(6) . . ?
N3 C40 C39 125.5(6) . . ?
N3 C40 H40 117.2 . . ?
C39 C40 H40 117.2 . . ?
C50 C41 C42 120.3(6) . . ?
C50 C41 N3 120.4(6) . . ?
C42 C41 N3 119.1(6) . . ?
C43 C42 C41 120.8(7) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 121.1(6) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C43 C44 C49 119.4(6) . . ?
C43 C44 C45 121.5(6) . . ?
C49 C44 C45 119.1(6) . . ?
C46 C45 C44 120.1(7) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 122.0(7) . . ?
C45 C46 H46 119.0 . . ?
C47 C46 H46 119.0 . . ?
C48 C47 C46 118.3(7) . . ?
C48 C47 H47 120.8 . . ?
C46 C47 H47 120.8 . . ?
C47 C48 C49 121.6(7) . . ?
C47 C48 H48 119.2 . . ?
C49 C48 H48 119.2 . . ?
C48 C49 C44 118.9(6) . . ?
C48 C49 C50 122.3(6) . . ?
C44 C49 C50 118.8(6) . . ?
C41 C50 C49 119.6(6) . . ?
C41 C50 C51 121.9(5) . . ?
C49 C50 C51 118.5(6) . . ?
C60 C51 C52 121.0(6) . . ?
C60 C51 C50 119.3(5) . . ?
C52 C51 C50 119.7(5) . . ?
C53 C52 C57 118.0(6) . . ?
C53 C52 C51 123.4(6) . . ?
C57 C52 C51 118.6(6) . . ?
C54 C53 C52 121.3(7) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C53 C54 C55 120.3(7) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C56 C55 C54 120.4(7) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C55 C56 C57 119.9(8) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C58 C57 C56 121.3(7) . . ?
C58 C57 C52 118.7(6) . . ?
C56 C57 C52 120.0(7) . . ?
C59 C58 C57 122.1(6) . . ?
C59 C58 H58 119.0 . . ?
C57 C58 H58 119.0 . . ?
C58 C59 C60 120.1(6) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C51 C60 N4 120.5(6) . . ?
C51 C60 C59 119.4(6) . . ?
N4 C60 C59 119.7(6) . . ?
C62 C61 C66 118.6(6) . . ?
C62 C61 N4 121.9(6) . . ?
C66 C61 N4 119.4(6) . . ?
C61 C62 C63 120.9(6) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C64 C63 C62 120.3(7) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C64 C65 118.8(7) . . ?
C63 C64 H64 120.6 . . ?
C65 C64 H64 120.6 . . ?
C66 C65 C64 121.1(7) . . ?
C66 C65 H65 119.5 . . ?
C64 C65 H65 119.5 . . ?
C65 C66 C61 120.3(7) . . ?
C65 C66 H66 119.8 . . ?
C61 C66 H66 119.8 . . ?
Al1 C67 H67A 109.5 . . ?
Al1 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
Al1 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Cl1 C68 Cl2 113.5(6) . . ?
Cl1 C68 Cl3 110.2(6) . . ?
Cl2 C68 Cl3 109.8(5) . . ?
Cl1 C68 H68 107.7 . . ?
Cl2 C68 H68 107.7 . . ?
Cl3 C68 H68 107.7 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.086
