# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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. 
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data_mx4511
_database_code_depnum_ccdc_archive 'CCDC 1520899'
_audit_update_record             
;
2016-12-06 deposited with the CCDC.
2017-02-07 downloaded from the CCDC.
;
_audit_creation_date             2016-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H104 Al2 Cl2 N4 O4, 2(C H2 Cl2)'
_chemical_formula_sum            'C70 H108 Al2 Cl6 N4 O4'
_chemical_formula_weight         1336.26
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6582(12)
_cell_length_b                   11.7546(12)
_cell_length_c                   15.7030(18)
_cell_angle_alpha                86.775(4)
_cell_angle_beta                 82.638(3)
_cell_angle_gamma                84.317(5)
_cell_volume                     1939.6(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7001
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      2.1330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25504
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.935
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 39.9836
	          2theta: -19.9777
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 39.9836
	          2theta: -19.9777
scan:
	Number of images: 344
	           Slice: -110.0000 - 62.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 39.9836
	          2theta: -19.9777
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_number_total             8867
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0483
_diffrn_orient_matrix_UB_12      -0.0703
_diffrn_orient_matrix_UB_13      0.0418
_diffrn_orient_matrix_UB_21      0.0633
_diffrn_orient_matrix_UB_22      0.0015
_diffrn_orient_matrix_UB_23      0.0576
_diffrn_orient_matrix_UB_31      -0.0308
_diffrn_orient_matrix_UB_32      0.0487
_diffrn_orient_matrix_UB_33      0.0284
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8300
_reflns_number_total             8865
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution    
;
'SHELXT (Sheldrick, 2014)'
;
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         8865
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0692
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1008P)²+1.5660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.1900
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C13A) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C14A) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Others
 Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C12A)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=1-FVAR(1)
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C19(H19A,H19B), C34(H34A,H34B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C18(H18), C21(H21), C23(H23)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C35(H35A,H35B,H35C), C14A(H14D,H14E,H14F), C12A(H12D,H12E,H12F),
 C13A(H13D,H13E,H13F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.16453(6) 0.56632(5) 0.42847(4) 0.04146(17) Uani 1 1 d . . . . .
Al1 Al 0.16905(5) 0.73466(5) 0.47764(4) 0.02349(15) Uani 1 1 d . . . . .
O1 O 0.26893(13) 0.80372(12) 0.39980(9) 0.0262(3) Uani 1 1 d . . . . .
O2 O 0.75224(13) 0.28097(12) 0.42953(8) 0.0236(3) Uani 1 1 d . . . . .
N1 N 0.61501(16) 0.61054(14) 0.41387(11) 0.0261(3) Uani 1 1 d . . . . .
N2 N 0.80497(15) 0.53114(14) 0.36668(11) 0.0245(3) Uani 1 1 d . . . . .
C1 C 0.34964(18) 0.79050(17) 0.32744(12) 0.0231(4) Uani 1 1 d . . . . .
C2 C 0.33031(19) 0.85836(18) 0.25181(13) 0.0274(4) Uani 1 1 d . . . . .
C3 C 0.4213(2) 0.84303(19) 0.17976(13) 0.0309(4) Uani 1 1 d . . . . .
H3 H 0.4092 0.8875 0.1301 0.037 Uiso 1 1 calc R . . . .
C4 C 0.5288(2) 0.7652(2) 0.17801(13) 0.0316(4) Uani 1 1 d . . . . .
C5 C 0.5432(2) 0.69926(19) 0.25261(13) 0.0299(4) Uani 1 1 d . . . . .
H5 H 0.6131 0.6453 0.2533 0.036 Uiso 1 1 calc R . . . .
C6 C 0.45682(18) 0.71079(17) 0.32669(12) 0.0248(4) Uani 1 1 d . . . . .
C7 C 0.2137(2) 0.9456(2) 0.24857(15) 0.0413(6) Uani 1 1 d . . . . .
C8 C 0.2204(3) 1.0174(3) 0.16339(18) 0.0603(9) Uani 1 1 d . . . . .
H8A H 0.2967 1.0559 0.1557 0.090 Uiso 1 1 calc GR . . . .
H8B H 0.1479 1.0730 0.1648 0.090 Uiso 1 1 calc GR . . . .
H8C H 0.2207 0.9682 0.1166 0.090 Uiso 1 1 calc GR . . . .
C9 C 0.2036(3) 1.0307(3) 0.32023(18) 0.0588(8) Uani 1 1 d . . . . .
H9A H 0.1944 0.9902 0.3751 0.088 Uiso 1 1 calc GR . . . .
H9B H 0.1309 1.0850 0.3160 0.088 Uiso 1 1 calc GR . . . .
H9C H 0.2790 1.0703 0.3144 0.088 Uiso 1 1 calc GR . . . .
C10 C 0.0940(3) 0.8814(4) 0.2552(2) 0.0639(9) Uani 1 1 d . . . . .
H10A H 0.0980 0.8358 0.2059 0.096 Uiso 1 1 calc GR . . . .
H10B H 0.0202 0.9356 0.2574 0.096 Uiso 1 1 calc GR . . . .
H10C H 0.0889 0.8326 0.3064 0.096 Uiso 1 1 calc GR . . . .
C11 C 0.6289(2) 0.7515(3) 0.09892(16) 0.0445(6) Uani 1 1 d . . . . .
C12 C 0.6084(5) 0.8455(5) 0.0304(3) 0.086(2) Uani 0.816(7) 1 d . U P A 1
H12A H 0.5240 0.8463 0.0148 0.129 Uiso 0.816(7) 1 calc GR . P A 1
H12B H 0.6692 0.8316 -0.0194 0.129 Uiso 0.816(7) 1 calc GR . P A 1
H12C H 0.6189 0.9181 0.0523 0.129 Uiso 0.816(7) 1 calc GR . P A 1
C13 C 0.7607(4) 0.7543(6) 0.1268(3) 0.0788(18) Uani 0.816(7) 1 d . U P A 1
H13A H 0.7629 0.8223 0.1574 0.118 Uiso 0.816(7) 1 calc GR . P A 1
H13B H 0.8231 0.7541 0.0769 0.118 Uiso 0.816(7) 1 calc GR . P A 1
H13C H 0.7791 0.6882 0.1634 0.118 Uiso 0.816(7) 1 calc GR . P A 1
C14 C 0.6189(5) 0.6378(4) 0.0601(3) 0.0756(16) Uani 0.816(7) 1 d . U P A 1
H14A H 0.6407 0.5763 0.1000 0.113 Uiso 0.816(7) 1 calc GR . P A 1
H14B H 0.6761 0.6313 0.0078 0.113 Uiso 0.816(7) 1 calc GR . P A 1
H14C H 0.5334 0.6339 0.0479 0.113 Uiso 0.816(7) 1 calc GR . P A 1
C15 C 0.47955(18) 0.63774(18) 0.40699(13) 0.0268(4) Uani 1 1 d . . . . .
H15A H 0.4399 0.6781 0.4572 0.032 Uiso 1 1 calc R . . . .
H15B H 0.4398 0.5671 0.4062 0.032 Uiso 1 1 calc R . . . .
C16 C 0.6997(2) 0.69978(19) 0.42470(17) 0.0357(5) Uani 1 1 d . . . . .
H16A H 0.6893 0.7230 0.4837 0.043 Uiso 1 1 calc R . . . .
H16B H 0.6834 0.7665 0.3871 0.043 Uiso 1 1 calc R . . . .
C17 C 0.8326(2) 0.63960(18) 0.39959(16) 0.0330(5) Uani 1 1 d . . . . .
H17A H 0.8812 0.6841 0.3556 0.040 Uiso 1 1 calc R . . . .
H17B H 0.8790 0.6262 0.4490 0.040 Uiso 1 1 calc R . . . .
C18 C 0.68316(18) 0.52165(16) 0.37851(12) 0.0228(4) Uani 1 1 d . . . . .
H18 H 0.6474 0.4578 0.3634 0.027 Uiso 1 1 calc R . . . .
C19 C 0.90601(18) 0.44111(17) 0.33955(13) 0.0253(4) Uani 1 1 d . . . . .
H19A H 0.9440 0.4086 0.3895 0.030 Uiso 1 1 calc R . . . .
H19B H 0.9718 0.4747 0.3005 0.030 Uiso 1 1 calc R . . . .
C20 C 0.85591(17) 0.34768(16) 0.29585(12) 0.0235(4) Uani 1 1 d . . . . .
C21 C 0.87964(19) 0.34401(18) 0.20647(13) 0.0285(4) Uani 1 1 d . . . . .
H21 H 0.9279 0.3979 0.1758 0.034 Uiso 1 1 calc R . . . .
C22 C 0.8330(2) 0.26205(19) 0.16274(13) 0.0296(4) Uani 1 1 d . . . . .
C23 C 0.7616(2) 0.18314(18) 0.21195(13) 0.0301(4) Uani 1 1 d . . . . .
H23 H 0.7306 0.1268 0.1833 0.036 Uiso 1 1 calc R . . . .
C24 C 0.73344(19) 0.18286(16) 0.30125(13) 0.0250(4) Uani 1 1 d . . . . .
C25 C 0.78227(18) 0.26848(16) 0.34414(12) 0.0222(4) Uani 1 1 d . . . . .
C26 C 0.8542(2) 0.2572(2) 0.06416(14) 0.0368(5) Uani 1 1 d . . . . .
C27 C 0.9302(3) 0.3536(3) 0.02231(17) 0.0587(8) Uani 1 1 d . . . . .
H27A H 0.8853 0.4261 0.0370 0.088 Uiso 1 1 calc GR . . . .
H27B H 0.9412 0.3478 -0.0390 0.088 Uiso 1 1 calc GR . . . .
H27C H 1.0119 0.3475 0.0426 0.088 Uiso 1 1 calc GR . . . .
C28 C 0.7262(3) 0.2695(3) 0.02937(17) 0.0549(7) Uani 1 1 d . . . . .
H28A H 0.6764 0.2096 0.0545 0.082 Uiso 1 1 calc GR . . . .
H28B H 0.7394 0.2641 -0.0320 0.082 Uiso 1 1 calc GR . . . .
H28C H 0.6822 0.3425 0.0437 0.082 Uiso 1 1 calc GR . . . .
C29 C 0.9261(3) 0.1430(3) 0.03815(17) 0.0564(8) Uani 1 1 d . . . . .
H29A H 1.0060 0.1343 0.0610 0.085 Uiso 1 1 calc GR . . . .
H29B H 0.9409 0.1414 -0.0234 0.085 Uiso 1 1 calc GR . . . .
H29C H 0.8766 0.0816 0.0605 0.085 Uiso 1 1 calc GR . . . .
C30 C 0.6519(2) 0.09398(18) 0.35021(14) 0.0323(5) Uani 1 1 d . . . . .
C31 C 0.7296(3) 0.0207(2) 0.41236(19) 0.0497(7) Uani 1 1 d . . . . .
H31A H 0.8034 -0.0173 0.3806 0.074 Uiso 1 1 calc GR . . . .
H31B H 0.6785 -0.0353 0.4423 0.074 Uiso 1 1 calc GR . . . .
H31C H 0.7555 0.0688 0.4531 0.074 Uiso 1 1 calc GR . . . .
C32 C 0.6084(3) 0.0122(2) 0.28947(18) 0.0477(6) Uani 1 1 d . . . . .
H32A H 0.5603 0.0553 0.2489 0.072 Uiso 1 1 calc GR . . . .
H32B H 0.5564 -0.0409 0.3222 0.072 Uiso 1 1 calc GR . . . .
H32C H 0.6814 -0.0291 0.2593 0.072 Uiso 1 1 calc GR . . . .
C33 C 0.5320(3) 0.1532(2) 0.3996(2) 0.0505(7) Uani 1 1 d . . . . .
H33A H 0.5557 0.1994 0.4424 0.076 Uiso 1 1 calc GR . . . .
H33B H 0.4796 0.0965 0.4270 0.076 Uiso 1 1 calc GR . . . .
H33C H 0.4857 0.2009 0.3603 0.076 Uiso 1 1 calc GR . . . .
C35 C 0.0001(2) 0.81625(19) 0.50285(15) 0.0314(4) Uani 1 1 d . . . . .
H35A H -0.0389 0.8287 0.4509 0.047 Uiso 1 1 calc GR . . . .
H35B H 0.0079 0.8886 0.5262 0.047 Uiso 1 1 calc GR . . . .
H35C H -0.0514 0.7714 0.5438 0.047 Uiso 1 1 calc GR . . . .
Cl2 Cl 0.21363(11) 0.4424(2) 0.17686(10) 0.1474(8) Uani 1 1 d . . . . .
Cl3 Cl 0.47081(12) 0.40334(10) 0.22589(9) 0.0897(3) Uani 1 1 d . . . . .
C34 C 0.3388(4) 0.5028(4) 0.2108(3) 0.0822(12) Uani 1 1 d . . . . .
H34A H 0.3094 0.5393 0.2646 0.099 Uiso 1 1 calc R . . . .
H34B H 0.3660 0.5618 0.1687 0.099 Uiso 1 1 calc R . . . .
C14A C 0.566(2) 0.736(2) 0.0189(12) 0.074(6) Uani 0.184(7) 1 d . U P A 2
H14D H 0.5090 0.6767 0.0307 0.112 Uiso 0.184(7) 1 calc GR . P A 2
H14E H 0.6300 0.7142 -0.0276 0.112 Uiso 0.184(7) 1 calc GR . P A 2
H14F H 0.5191 0.8061 0.0033 0.112 Uiso 0.184(7) 1 calc GR . P A 2
C12A C 0.698(2) 0.8660(17) 0.0791(12) 0.068(6) Uani 0.184(7) 1 d . U P A 2
H12D H 0.6361 0.9291 0.0702 0.102 Uiso 0.184(7) 1 calc GR . P A 2
H12E H 0.7583 0.8578 0.0283 0.102 Uiso 0.184(7) 1 calc GR . P A 2
H12F H 0.7417 0.8800 0.1268 0.102 Uiso 0.184(7) 1 calc GR . P A 2
C13A C 0.734(2) 0.653(2) 0.1081(13) 0.078(7) Uani 0.184(7) 1 d . U P A 2
H13D H 0.8010 0.6800 0.1345 0.117 Uiso 0.184(7) 1 calc GR . P A 2
H13E H 0.7669 0.6261 0.0524 0.117 Uiso 0.184(7) 1 calc GR . P A 2
H13F H 0.6988 0.5914 0.1433 0.117 Uiso 0.184(7) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Al1 2.1712(9) . ?
Al1 O1 1.7356(15) . ?
Al1 O2 1.7651(15) 2_666 ?
Al1 C35 1.959(2) . ?
O1 C1 1.341(2) . ?
O2 Al1 1.7650(15) 2_666 ?
O2 C25 1.351(2) . ?
N1 C15 1.464(2) . ?
N1 C16 1.480(3) . ?
N1 C18 1.319(3) . ?
N2 C17 1.472(2) . ?
N2 C18 1.303(3) . ?
N2 C19 1.473(2) . ?
C1 C2 1.419(3) . ?
C1 C6 1.403(3) . ?
C2 C3 1.400(3) . ?
C2 C7 1.535(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(3) . ?
C4 C5 1.384(3) . ?
C4 C11 1.535(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(3) . ?
C6 C15 1.517(3) . ?
C7 C8 1.539(3) . ?
C7 C9 1.534(4) . ?
C7 C10 1.535(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.519(5) . ?
C11 C13 1.528(5) . ?
C11 C14 1.518(6) . ?
C11 C14A 1.53(2) . ?
C11 C12A 1.595(17) . ?
C11 C13A 1.542(19) . ?
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 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.534(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.502(3) . ?
C20 C21 1.396(3) . ?
C20 C25 1.404(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(3) . ?
C22 C23 1.395(3) . ?
C22 C26 1.539(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.396(3) . ?
C24 C25 1.417(3) . ?
C24 C30 1.535(3) . ?
C26 C27 1.528(4) . ?
C26 C28 1.525(4) . ?
C26 C29 1.527(4) . ?
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 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.533(4) . ?
C30 C32 1.534(3) . ?
C30 C33 1.533(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
Cl2 C34 1.727(4) . ?
Cl3 C34 1.770(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 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
O1 Al1 Cl1 104.19(6) . . ?
O1 Al1 O2 105.97(7) . 2_666 ?
O1 Al1 C35 113.90(9) . . ?
O2 Al1 Cl1 108.44(5) 2_666 . ?
O2 Al1 C35 110.60(9) 2_666 . ?
C35 Al1 Cl1 113.25(7) . . ?
C1 O1 Al1 144.73(13) . . ?
C25 O2 Al1 137.56(13) . 2_666 ?
C15 N1 C16 122.20(16) . . ?
C18 N1 C15 123.34(17) . . ?
C18 N1 C16 109.27(16) . . ?
C17 N2 C19 122.14(16) . . ?
C18 N2 C17 110.27(16) . . ?
C18 N2 C19 126.72(16) . . ?
O1 C1 C2 120.93(17) . . ?
O1 C1 C6 119.85(17) . . ?
C6 C1 C2 119.19(18) . . ?
C1 C2 C7 121.41(18) . . ?
C3 C2 C1 117.73(19) . . ?
C3 C2 C7 120.86(18) . . ?
C2 C3 H3 118.0 . . ?
C4 C3 C2 123.92(19) . . ?
C4 C3 H3 118.0 . . ?
C3 C4 C11 123.1(2) . . ?
C5 C4 C3 116.61(19) . . ?
C5 C4 C11 120.3(2) . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.38(19) . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C15 120.03(17) . . ?
C5 C6 C1 120.16(18) . . ?
C5 C6 C15 119.81(18) . . ?
C2 C7 C8 111.9(2) . . ?
C2 C7 C10 109.1(2) . . ?
C9 C7 C2 111.2(2) . . ?
C9 C7 C8 106.3(2) . . ?
C9 C7 C10 111.0(3) . . ?
C10 C7 C8 107.2(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 C12A 110.0(6) . . ?
C4 C11 C13A 114.5(6) . . ?
C12 C11 C4 111.8(3) . . ?
C12 C11 C13 109.3(4) . . ?
C13 C11 C4 109.0(2) . . ?
C14 C11 C4 108.8(2) . . ?
C14 C11 C12 107.8(4) . . ?
C14 C11 C13 110.1(4) . . ?
C14A C11 C4 110.6(8) . . ?
C14A C11 C12A 105.3(13) . . ?
C14A C11 C13A 109.2(14) . . ?
C13A C11 C12A 106.9(13) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C6 112.20(16) . . ?
N1 C15 H15A 109.2 . . ?
N1 C15 H15B 109.2 . . ?
C6 C15 H15A 109.2 . . ?
C6 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N1 C16 H16A 111.2 . . ?
N1 C16 H16B 111.2 . . ?
N1 C16 C17 102.94(16) . . ?
H16A C16 H16B 109.1 . . ?
C17 C16 H16A 111.2 . . ?
C17 C16 H16B 111.2 . . ?
N2 C17 C16 102.80(16) . . ?
N2 C17 H17A 111.2 . . ?
N2 C17 H17B 111.2 . . ?
C16 C17 H17A 111.2 . . ?
C16 C17 H17B 111.2 . . ?
H17A C17 H17B 109.1 . . ?
N1 C18 H18 123.0 . . ?
N2 C18 N1 114.09(17) . . ?
N2 C18 H18 123.0 . . ?
N2 C19 H19A 109.3 . . ?
N2 C19 H19B 109.3 . . ?
N2 C19 C20 111.75(15) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C21 C20 C19 118.86(17) . . ?
C21 C20 C25 120.86(18) . . ?
C25 C20 C19 120.24(17) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.36(19) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C23 116.92(19) . . ?
C21 C22 C26 122.8(2) . . ?
C23 C22 C26 120.22(19) . . ?
C22 C23 H23 117.7 . . ?
C22 C23 C24 124.52(19) . . ?
C24 C23 H23 117.7 . . ?
C23 C24 C25 117.12(18) . . ?
C23 C24 C30 121.06(18) . . ?
C25 C24 C30 121.81(17) . . ?
O2 C25 C20 119.00(17) . . ?
O2 C25 C24 121.61(17) . . ?
C20 C25 C24 119.21(17) . . ?
C27 C26 C22 112.0(2) . . ?
C28 C26 C22 109.51(19) . . ?
C28 C26 C27 107.6(2) . . ?
C28 C26 C29 109.3(2) . . ?
C29 C26 C22 110.0(2) . . ?
C29 C26 C27 108.4(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C24 109.80(19) . . ?
C31 C30 C32 107.1(2) . . ?
C32 C30 C24 111.94(18) . . ?
C33 C30 C24 110.49(18) . . ?
C33 C30 C31 110.2(2) . . ?
C33 C30 C32 107.2(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Al1 C35 H35A 109.5 . . ?
Al1 C35 H35B 109.5 . . ?
Al1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Cl2 C34 Cl3 113.7(3) . . ?
Cl2 C34 H34A 108.8 . . ?
Cl2 C34 H34B 108.8 . . ?
Cl3 C34 H34A 108.8 . . ?
Cl3 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C11 C14A H14D 109.5 . . ?
C11 C14A H14E 109.5 . . ?
C11 C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C11 C12A H12D 109.5 . . ?
C11 C12A H12E 109.5 . . ?
C11 C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C11 C13A H13D 109.5 . . ?
C11 C13A H13E 109.5 . . ?
C11 C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 Al1 O1 C1 -8.2(2) . . . . ?
Al1 O1 C1 C2 123.6(2) . . . . ?
Al1 O1 C1 C6 -58.2(3) . . . . ?
Al1 O2 C25 C20 -70.8(2) 2_666 . . . ?
Al1 O2 C25 C24 114.0(2) 2_666 . . . ?
O1 C1 C2 C3 177.45(18) . . . . ?
O1 C1 C2 C7 -2.7(3) . . . . ?
O1 C1 C6 C5 -177.90(18) . . . . ?
O1 C1 C6 C15 1.5(3) . . . . ?
O2 Al1 O1 C1 106.2(2) 2_666 . . . ?
N1 C16 C17 N2 7.6(2) . . . . ?
N2 C19 C20 C21 103.6(2) . . . . ?
N2 C19 C20 C25 -73.9(2) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C1 C2 C7 C8 174.1(2) . . . . ?
C1 C2 C7 C9 55.3(3) . . . . ?
C1 C2 C7 C10 -67.5(3) . . . . ?
C1 C6 C15 N1 -148.05(18) . . . . ?
C2 C1 C6 C5 0.4(3) . . . . ?
C2 C1 C6 C15 179.74(18) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C2 C3 C4 C11 -178.7(2) . . . . ?
C3 C2 C7 C8 -6.1(4) . . . . ?
C3 C2 C7 C9 -124.8(2) . . . . ?
C3 C2 C7 C10 112.3(2) . . . . ?
C3 C4 C5 C6 -1.2(3) . . . . ?
C3 C4 C11 C12 9.9(5) . . . . ?
C3 C4 C11 C13 130.9(4) . . . . ?
C3 C4 C11 C14 -109.1(3) . . . . ?
C3 C4 C11 C14A -50.9(12) . . . . ?
C3 C4 C11 C12A 64.9(11) . . . . ?
C3 C4 C11 C13A -174.7(13) . . . . ?
C4 C5 C6 C1 0.7(3) . . . . ?
C4 C5 C6 C15 -178.7(2) . . . . ?
C5 C4 C11 C12 -169.5(4) . . . . ?
C5 C4 C11 C13 -48.5(4) . . . . ?
C5 C4 C11 C14 71.5(4) . . . . ?
C5 C4 C11 C14A 129.7(11) . . . . ?
C5 C4 C11 C12A -114.5(11) . . . . ?
C5 C4 C11 C13A 5.8(13) . . . . ?
C5 C6 C15 N1 31.3(3) . . . . ?
C6 C1 C2 C3 -0.8(3) . . . . ?
C6 C1 C2 C7 179.1(2) . . . . ?
C7 C2 C3 C4 -179.6(2) . . . . ?
C11 C4 C5 C6 178.2(2) . . . . ?
C15 N1 C16 C17 -162.33(19) . . . . ?
C15 N1 C18 N2 158.52(18) . . . . ?
C16 N1 C15 C6 64.6(3) . . . . ?
C16 N1 C18 N2 3.6(2) . . . . ?
C17 N2 C18 N1 1.9(2) . . . . ?
C17 N2 C19 C20 -171.03(18) . . . . ?
C18 N1 C15 C6 -87.2(2) . . . . ?
C18 N1 C16 C17 -7.1(2) . . . . ?
C18 N2 C17 C16 -6.1(2) . . . . ?
C18 N2 C19 C20 20.7(3) . . . . ?
C19 N2 C17 C16 -176.15(18) . . . . ?
C19 N2 C18 N1 171.32(18) . . . . ?
C19 C20 C21 C22 -178.21(19) . . . . ?
C19 C20 C25 O2 3.2(3) . . . . ?
C19 C20 C25 C24 178.45(17) . . . . ?
C20 C21 C22 C23 -0.2(3) . . . . ?
C20 C21 C22 C26 178.36(19) . . . . ?
C21 C20 C25 O2 -174.27(17) . . . . ?
C21 C20 C25 C24 1.0(3) . . . . ?
C21 C22 C23 C24 0.9(3) . . . . ?
C21 C22 C26 C27 -0.8(3) . . . . ?
C21 C22 C26 C28 -120.1(3) . . . . ?
C21 C22 C26 C29 119.9(3) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
C22 C23 C24 C30 178.8(2) . . . . ?
C23 C22 C26 C27 177.7(2) . . . . ?
C23 C22 C26 C28 58.4(3) . . . . ?
C23 C22 C26 C29 -61.7(3) . . . . ?
C23 C24 C25 O2 174.79(18) . . . . ?
C23 C24 C25 C20 -0.4(3) . . . . ?
C23 C24 C30 C31 118.3(2) . . . . ?
C23 C24 C30 C32 -0.5(3) . . . . ?
C23 C24 C30 C33 -120.0(2) . . . . ?
C25 C20 C21 C22 -0.7(3) . . . . ?
C25 C24 C30 C31 -62.3(3) . . . . ?
C25 C24 C30 C32 178.9(2) . . . . ?
C25 C24 C30 C33 59.4(3) . . . . ?
C26 C22 C23 C24 -177.7(2) . . . . ?
C30 C24 C25 O2 -4.6(3) . . . . ?
C30 C24 C25 C20 -179.78(18) . . . . ?
C35 Al1 O1 C1 -132.0(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
