# 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 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_xstr0104
_database_code_depnum_ccdc_archive 'CCDC 1050091'
_audit_update_record             
;
2015-02-17 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;
_audit_creation_date             2015-02-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        'Methylgallium betadiketonate'
_chemical_formula_moiety         'C23 H25 Ga N2 O2'
_chemical_formula_sum            'C23 H25 Ga N2 O2'
_chemical_formula_weight         431.17
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ga C23 H25 O2 N2'
_chemical_oxdiff_usercomment     'CEK Pete'
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'
Ga Ga 0.2307 1.6083 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_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'

_cell_length_a                   7.4044(4)
_cell_length_b                   13.0468(6)
_cell_length_c                   21.5066(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2077.61(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4670
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.0590
_cell_measurement_theta_min      4.1200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.345
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_preparation       
'Reaction of betadiketonate with trimethylgallium'
_exptl_crystal_recrystallization_method 'Crystallised from hexane'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9421
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.806
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.290
_diffrn_reflns_theta_min         3.123
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 5.2031
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -2.00   30.00   1.0000    3.2700
omega____ theta____ kappa____ phi______ frames
    -      -10.9772  -19.0000 -120.0000 32

#__ type_ start__ end____ width___ exp.time_
  2 omega  -52.00  -19.00   1.0000    3.2700
omega____ theta____ kappa____ phi______ frames
    -      -10.9772  -19.0000 -120.0000 33

#__ type_ start__ end____ width___ exp.time_
  3 omega  -75.00  -34.00   1.0000    3.2700
omega____ theta____ kappa____ phi______ frames
    -      -10.9772  -38.0000   60.0000 41

#__ type_ start__ end____ width___ exp.time_
  4 omega  -14.00   13.00   1.0000    3.2700
omega____ theta____ kappa____ phi______ frames
    -      -10.9772  -38.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   49.00   94.00   1.0000    3.2700
omega____ theta____ kappa____ phi______ frames
    -       12.0709 -178.0000 -120.0000 45
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0704226000
_diffrn_orient_matrix_UB_12      -0.0318676000
_diffrn_orient_matrix_UB_13      -0.0113338000
_diffrn_orient_matrix_UB_21      -0.0213416000
_diffrn_orient_matrix_UB_22      0.0372305000
_diffrn_orient_matrix_UB_23      -0.0228643000
_diffrn_orient_matrix_UB_31      0.0614371000
_diffrn_orient_matrix_UB_32      -0.0234315000
_diffrn_orient_matrix_UB_33      -0.0208974000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.590
_reflns_Friedel_fraction_full    0.867
_reflns_Friedel_fraction_max     0.692
_reflns_number_gt                4284
_reflns_number_total             4574
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Flack x determined using 1493 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4574
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.012
_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)+(0.0314P)²+0.3175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0713
_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.a Secondary CH2 refined with riding coordinates:
 C2(H2B,H2A), C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C16(H16), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Ga1 Ga -0.02940(4) 0.40063(2) 0.40507(2) 0.01695(9) Uani 1 1 d . . . . .
O1 O 0.1744(3) 0.34677(17) 0.35801(10) 0.0262(5) Uani 1 1 d . . . . .
O2 O 0.1652(3) 0.44963(16) 0.45804(9) 0.0210(5) Uani 1 1 d . . . . .
N1 N -0.1665(4) 0.27139(18) 0.38151(12) 0.0222(6) Uani 1 1 d . . . . .
N2 N -0.1781(3) 0.38162(19) 0.48393(12) 0.0207(6) Uani 1 1 d . . . . .
C1 C -0.1244(5) 0.5184(2) 0.35879(15) 0.0254(7) Uani 1 1 d . . . . .
H1A H -0.0876 0.5807 0.3788 0.038 Uiso 1 1 calc GR . . . .
H1B H -0.2539 0.5149 0.3578 0.038 Uiso 1 1 calc GR . . . .
H1C H -0.0783 0.5171 0.3171 0.038 Uiso 1 1 calc GR . . . .
C2 C -0.3228(7) 0.2540(4) 0.42064(19) 0.0583(14) Uani 1 1 d . . . . .
H2B H -0.4298 0.2753 0.3981 0.070 Uiso 1 1 calc R . . . .
H2A H -0.3334 0.1809 0.4283 0.070 Uiso 1 1 calc R . . . .
C3 C -0.3197(7) 0.3056(4) 0.4789(2) 0.0592(14) Uani 1 1 d . . . . .
H3A H -0.3042 0.2554 0.5117 0.071 Uiso 1 1 calc R . . . .
H3B H -0.4354 0.3389 0.4853 0.071 Uiso 1 1 calc R . . . .
C4 C -0.2624(6) 0.1296(3) 0.31415(17) 0.0380(10) Uani 1 1 d . . . . .
H4A H -0.2203 0.0983 0.2765 0.057 Uiso 1 1 calc GR . . . .
H4B H -0.3822 0.1558 0.3079 0.057 Uiso 1 1 calc GR . . . .
H4C H -0.2640 0.0796 0.3469 0.057 Uiso 1 1 calc GR . . . .
C5 C -0.1382(5) 0.2162(2) 0.33174(14) 0.0226(7) Uani 1 1 d . . . . .
C6 C 0.0142(5) 0.2332(2) 0.29233(14) 0.0243(7) Uani 1 1 d . . . . .
H6 H 0.0148 0.2008 0.2538 0.029 Uiso 1 1 calc R . . . .
C7 C 0.1598(5) 0.2937(2) 0.30694(14) 0.0224(7) Uani 1 1 d . . . . .
C8 C 0.3201(5) 0.3017(3) 0.26546(15) 0.0250(7) Uani 1 1 d . . . . .
C9 C 0.3586(5) 0.2294(3) 0.21915(15) 0.0295(8) Uani 1 1 d . . . . .
H9 H 0.2820 0.1737 0.2135 0.035 Uiso 1 1 calc R . . . .
C10 C 0.5094(5) 0.2402(3) 0.18176(15) 0.0355(9) Uani 1 1 d . . . . .
H10 H 0.5339 0.1913 0.1514 0.043 Uiso 1 1 calc R . . . .
C11 C 0.6239(5) 0.3230(3) 0.18901(16) 0.0355(9) Uani 1 1 d . . . . .
H11 H 0.7243 0.3303 0.1634 0.043 Uiso 1 1 calc R . . . .
C12 C 0.5878(5) 0.3950(3) 0.23480(15) 0.0366(8) Uani 1 1 d . . . . .
H12 H 0.6644 0.4508 0.2401 0.044 Uiso 1 1 calc R . . . .
C13 C 0.4381(5) 0.3839(3) 0.27245(15) 0.0312(8) Uani 1 1 d . . . . .
H13 H 0.4156 0.4324 0.3032 0.037 Uiso 1 1 calc R . . . .
C14 C -0.2933(5) 0.4272(3) 0.58717(16) 0.0317(8) Uani 1 1 d . . . . .
H14A H -0.4117 0.4460 0.5730 0.048 Uiso 1 1 calc GR . . . .
H14B H -0.2576 0.4718 0.6205 0.048 Uiso 1 1 calc GR . . . .
H14C H -0.2949 0.3577 0.6018 0.048 Uiso 1 1 calc GR . . . .
C15 C -0.1609(4) 0.4368(2) 0.53432(14) 0.0204(6) Uani 1 1 d . . . . .
C16 C -0.0144(4) 0.5057(2) 0.54240(13) 0.0210(6) Uani 1 1 d . . . . .
H16 H -0.0237 0.5539 0.5741 0.025 Uiso 1 1 calc R . . . .
C17 C 0.1395(4) 0.5067(2) 0.50710(14) 0.0172(6) Uani 1 1 d . . . . .
C18 C 0.2968(4) 0.5730(2) 0.52317(14) 0.0192(6) Uani 1 1 d . . . . .
C19 C 0.4356(4) 0.5844(2) 0.47998(14) 0.0234(7) Uani 1 1 d . . . . .
H19 H 0.4305 0.5487 0.4426 0.028 Uiso 1 1 calc R . . . .
C20 C 0.5811(5) 0.6482(3) 0.49187(15) 0.0279(8) Uani 1 1 d . . . . .
H20 H 0.6727 0.6552 0.4626 0.033 Uiso 1 1 calc R . . . .
C21 C 0.5900(5) 0.7018(3) 0.54754(15) 0.0281(8) Uani 1 1 d . . . . .
H21 H 0.6864 0.7456 0.5553 0.034 Uiso 1 1 calc R . . . .
C22 C 0.4549(5) 0.6898(2) 0.59148(16) 0.0251(7) Uani 1 1 d . . . . .
H22 H 0.4618 0.7249 0.6290 0.030 Uiso 1 1 calc R . . . .
C23 C 0.3100(4) 0.6259(2) 0.57981(14) 0.0221(7) Uani 1 1 d . . . . .
H23 H 0.2204 0.6178 0.6097 0.027 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
Ga1 O1 1.948(2) . ?
Ga1 O2 1.945(2) . ?
Ga1 N1 2.032(3) . ?
Ga1 N2 2.037(3) . ?
Ga1 C1 1.961(3) . ?
O1 C7 1.303(4) . ?
O2 C17 1.305(3) . ?
N1 C2 1.449(5) . ?
N1 C5 1.307(4) . ?
N2 C3 1.447(4) . ?
N2 C15 1.307(4) . ?
C2 C3 1.423(5) . ?
C4 C5 1.505(5) . ?
C5 C6 1.428(5) . ?
C6 C7 1.373(5) . ?
C7 C8 1.488(5) . ?
C8 C9 1.401(4) . ?
C8 C13 1.392(5) . ?
C9 C10 1.383(5) . ?
C10 C11 1.382(5) . ?
C11 C12 1.387(5) . ?
C12 C13 1.380(5) . ?
C14 C15 1.506(4) . ?
C15 C16 1.420(4) . ?
C16 C17 1.369(4) . ?
C17 C18 1.491(4) . ?
C18 C19 1.393(4) . ?
C18 C23 1.403(4) . ?
C19 C20 1.385(5) . ?
C20 C21 1.388(5) . ?
C21 C22 1.385(5) . ?
C22 C23 1.382(5) . ?

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 Ga1 N1 87.59(10) . . ?
O1 Ga1 N2 143.82(10) . . ?
O1 Ga1 C1 107.26(12) . . ?
O2 Ga1 O1 81.32(9) . . ?
O2 Ga1 N1 142.07(10) . . ?
O2 Ga1 N2 87.29(9) . . ?
O2 Ga1 C1 107.80(12) . . ?
N1 Ga1 N2 80.60(11) . . ?
C1 Ga1 N1 110.13(12) . . ?
C1 Ga1 N2 108.91(12) . . ?
C7 O1 Ga1 124.4(2) . . ?
C17 O2 Ga1 123.6(2) . . ?
C2 N1 Ga1 112.6(2) . . ?
C5 N1 Ga1 125.6(2) . . ?
C5 N1 C2 121.1(3) . . ?
C3 N2 Ga1 114.4(2) . . ?
C15 N2 Ga1 124.8(2) . . ?
C15 N2 C3 120.7(3) . . ?
C3 C2 N1 115.1(3) . . ?
C2 C3 N2 113.7(3) . . ?
N1 C5 C4 121.4(3) . . ?
N1 C5 C6 121.8(3) . . ?
C6 C5 C4 116.8(3) . . ?
C7 C6 C5 125.0(3) . . ?
O1 C7 C6 124.3(3) . . ?
O1 C7 C8 113.7(3) . . ?
C6 C7 C8 121.9(3) . . ?
C9 C8 C7 122.8(3) . . ?
C13 C8 C7 119.3(3) . . ?
C13 C8 C9 117.9(3) . . ?
C10 C9 C8 120.6(3) . . ?
C11 C10 C9 120.6(3) . . ?
C10 C11 C12 119.4(4) . . ?
C13 C12 C11 120.0(4) . . ?
C12 C13 C8 121.5(3) . . ?
N2 C15 C14 121.1(3) . . ?
N2 C15 C16 121.6(3) . . ?
C16 C15 C14 117.2(3) . . ?
C17 C16 C15 125.0(3) . . ?
O2 C17 C16 124.3(3) . . ?
O2 C17 C18 113.9(3) . . ?
C16 C17 C18 121.8(3) . . ?
C19 C18 C17 118.9(3) . . ?
C19 C18 C23 118.3(3) . . ?
C23 C18 C17 122.7(3) . . ?
C20 C19 C18 121.0(3) . . ?
C19 C20 C21 119.9(3) . . ?
C22 C21 C20 119.8(3) . . ?
C23 C22 C21 120.3(3) . . ?
C22 C23 C18 120.6(3) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2013-12-19
_olex2_exptl_crystal_mounting_method 'Mounted on a nylon loop'
_olex2_submission_original_sample_id XSTR0104
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_xstr0139
_database_code_depnum_ccdc_archive 'CCDC 1050516'
_audit_update_record             
;
2015-02-19 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;
_audit_creation_date             2015-02-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
'chloro gallium bis(2-N-isopropylaminopentan-4-one)'
_chemical_formula_moiety         'C16 H28 Cl Ga N2 O2'
_chemical_formula_sum            'C16 H28 Cl Ga N2 O2'
_chemical_formula_weight         385.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ga N2 O2 C16 H28'
_chemical_oxdiff_usercomment     'CEK Caragh'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   11.3771(3)
_cell_length_b                   11.4009(3)
_cell_length_c                   14.2678(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.242(3)
_cell_angle_gamma                90
_cell_volume                     1842.93(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    150
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.646
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb 1 2013, 16:14:44)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_preparation       'Reaction of GaCl3 with 2 KL'
_exptl_crystal_recrystallization_method 'Grown from toluene'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14260
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.325
_diffrn_reflns_theta_min         2.992
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    2.00   62.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       12.2220 -112.0000  109.1803 60

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       12.2220   77.0000  120.0000 109

#__ type_ start__ end____ width___ exp.time_
  3 omega  -14.00   81.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       12.2220   38.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.00   54.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       12.2220  -99.0000  -30.0000 74

#__ type_ start__ end____ width___ exp.time_
  5 omega  -49.00   42.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       12.2220  -57.0000 -150.0000 91

#__ type_ start__ end____ width___ exp.time_
  6 omega  -31.00   92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       12.2220   19.0000  -60.0000 123

#__ type_ start__ end____ width___ exp.time_
  7 omega   11.00   71.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       12.2220 -127.0000 -137.7590 60
;
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_orient_matrix_UB_11      0.0438775000
_diffrn_orient_matrix_UB_12      -0.0443487000
_diffrn_orient_matrix_UB_13      0.0044533000
_diffrn_orient_matrix_UB_21      0.0156559000
_diffrn_orient_matrix_UB_22      0.0174042000
_diffrn_orient_matrix_UB_23      0.0472456000
_diffrn_orient_matrix_UB_31      -0.0417845000
_diffrn_orient_matrix_UB_32      -0.0400027000
_diffrn_orient_matrix_UB_33      0.0155747000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2150
_reflns_number_total             2360
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         2360
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0360P)²+1.0490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0734
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Ga1 Ga 0.5000 0.01372(2) 0.2500 0.01687(9) Uani 1 2 d S T P . .
Cl1 Cl 0.5000 -0.18329(5) 0.2500 0.02466(14) Uani 1 2 d S T P . .
O1 O 0.43873(11) 0.09521(11) 0.14281(8) 0.0270(3) Uani 1 1 d . . . . .
N1 N 0.66913(13) 0.01818(11) 0.20960(10) 0.0185(3) Uani 1 1 d . . . . .
C1 C 0.41760(18) 0.19850(18) 0.00016(13) 0.0319(4) Uani 1 1 d . . . . .
H1A H 0.3506 0.1486 -0.0219 0.048 Uiso 1 1 calc GR . . . .
H1B H 0.4629 0.2182 -0.0529 0.048 Uiso 1 1 calc GR . . . .
H1C H 0.3884 0.2707 0.0273 0.048 Uiso 1 1 calc GR . . . .
C2 C 0.49519(15) 0.13454(14) 0.07340(11) 0.0216(3) Uani 1 1 d . . . . .
C3 C 0.61289(16) 0.12289(16) 0.06640(12) 0.0249(4) Uani 1 1 d . . . . .
H3 H 0.6421 0.1550 0.0116 0.030 Uiso 1 1 calc R . . . .
C4 C 0.69776(15) 0.06764(15) 0.13234(12) 0.0216(3) Uani 1 1 d . . . . .
C5 C 0.82264(17) 0.07478(19) 0.10432(14) 0.0348(5) Uani 1 1 d . . . . .
H5A H 0.8784 0.0706 0.1608 0.052 Uiso 1 1 calc GR . . . .
H5B H 0.8334 0.1491 0.0716 0.052 Uiso 1 1 calc GR . . . .
H5C H 0.8370 0.0093 0.0624 0.052 Uiso 1 1 calc GR . . . .
C6 C 0.75622(15) -0.04077(16) 0.27891(12) 0.0234(4) Uani 1 1 d . . . . .
H6 H 0.7078 -0.0740 0.3276 0.028 Uiso 1 1 calc R . . . .
C7 C 0.84031(17) 0.04510(19) 0.33228(14) 0.0319(4) Uani 1 1 d . . . . .
H7A H 0.8926 0.0798 0.2889 0.048 Uiso 1 1 calc GR . . . .
H7B H 0.8877 0.0035 0.3826 0.048 Uiso 1 1 calc GR . . . .
H7C H 0.7948 0.1073 0.3597 0.048 Uiso 1 1 calc GR . . . .
C8 C 0.81692(18) -0.14646(17) 0.23898(15) 0.0344(4) Uani 1 1 d . . . . .
H8A H 0.7585 -0.1935 0.2007 0.052 Uiso 1 1 calc GR . . . .
H8B H 0.8533 -0.1944 0.2908 0.052 Uiso 1 1 calc GR . . . .
H8C H 0.8779 -0.1194 0.1998 0.052 Uiso 1 1 calc GR . . . .


_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
Ga1 Cl1 2.2460(6) . ?
Ga1 O1 1.8690(12) . ?
Ga1 O1 1.8690(12) 2_655 ?
Ga1 N1 2.0592(14) . ?
Ga1 N1 2.0591(14) 2_655 ?
O1 C2 1.308(2) . ?
N1 C4 1.306(2) . ?
N1 C6 1.494(2) . ?
C1 C2 1.495(2) . ?
C2 C3 1.358(2) . ?
C3 C4 1.431(2) . ?
C4 C5 1.513(2) . ?
C6 C7 1.523(3) . ?
C6 C8 1.525(3) . ?

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 Ga1 Cl1 119.81(4) 2_655 . ?
O1 Ga1 Cl1 119.81(4) . . ?
O1 Ga1 O1 120.38(8) . 2_655 ?
O1 Ga1 N1 92.69(5) . . ?
O1 Ga1 N1 85.90(5) 2_655 . ?
O1 Ga1 N1 85.90(5) . 2_655 ?
O1 Ga1 N1 92.69(5) 2_655 2_655 ?
N1 Ga1 Cl1 91.42(4) 2_655 . ?
N1 Ga1 Cl1 91.42(4) . . ?
N1 Ga1 N1 177.17(7) 2_655 . ?
C2 O1 Ga1 128.15(11) . . ?
C4 N1 Ga1 123.96(12) . . ?
C4 N1 C6 123.47(14) . . ?
C6 N1 Ga1 112.57(10) . . ?
O1 C2 C1 113.39(15) . . ?
O1 C2 C3 125.29(15) . . ?
C3 C2 C1 121.30(15) . . ?
C2 C3 C4 127.24(15) . . ?
N1 C4 C3 122.66(15) . . ?
N1 C4 C5 123.99(16) . . ?
C3 C4 C5 113.33(15) . . ?
N1 C6 C7 112.96(14) . . ?
N1 C6 C8 113.81(15) . . ?
C7 C6 C8 114.17(16) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_date_sample_data_collection 2014-02-12
_olex2_date_sample_submission    1392214982.0
_olex2_exptl_crystal_mounting_method 'Nylon loop'
_olex2_submission_original_sample_id XSTR0139
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_xstr0117
_database_code_depnum_ccdc_archive 'CCDC 1050517'
_audit_update_record             
;
2015-02-19 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;
_audit_creation_date             2015-02-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        'Aluminium isopropoxide betadiketonate'
_chemical_formula_moiety         'C15 H25 Al N2 O3'
_chemical_formula_sum            'C15 H25 Al N2 O3'
_chemical_formula_weight         308.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Al C17 H29 N2 O3'
_chemical_oxdiff_usercomment     'CEK PJM'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_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                   14.0647(4)
_cell_length_b                   14.4468(4)
_cell_length_c                   15.8435(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3219.23(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3084
_cell_measurement_temperature    150
_cell_measurement_theta_max      73.5500
_cell_measurement_theta_min      5.1810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_preparation       
'Reaction of betadiketonate with aluminium tri isopropoxide'
_exptl_crystal_recrystallization_method 'Recyrstalised from hexane'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6469
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.175
_diffrn_reflns_theta_min         5.202
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 5.2031
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -38.00   30.00   1.0000   50.4000
omega____ theta____ kappa____ phi______ frames
    -      -41.5651   38.0000 -180.0000 68

#__ type_ start__ end____ width___ exp.time_
  2 omega -122.00  -90.00   1.0000   50.4000
omega____ theta____ kappa____ phi______ frames
    -      -41.5651  -99.0000  -90.0000 32

#__ type_ start__ end____ width___ exp.time_
  3 omega -120.00  -80.00   1.0000   50.4000
omega____ theta____ kappa____ phi______ frames
    -      -41.5651  -99.0000  120.0000 40

#__ type_ start__ end____ width___ exp.time_
  4 omega   84.00  170.00   1.0000  201.6100
omega____ theta____ kappa____ phi______ frames
    -      108.3713   30.0000    0.0000 86

#__ type_ start__ end____ width___ exp.time_
  5 omega   40.00  110.00   1.0000  201.6100
omega____ theta____ kappa____ phi______ frames
    -      108.3713  -95.0000   60.0000 70

#__ type_ start__ end____ width___ exp.time_
  6 omega   66.00  140.00   1.0000  201.6100
omega____ theta____ kappa____ phi______ frames
    -      108.3713  -77.0000 -180.0000 74
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0455187000
_diffrn_orient_matrix_UB_12      -0.0906148000
_diffrn_orient_matrix_UB_13      0.0317028000
_diffrn_orient_matrix_UB_21      -0.0855040000
_diffrn_orient_matrix_UB_22      -0.0551639000
_diffrn_orient_matrix_UB_23      -0.0339695000
_diffrn_orient_matrix_UB_31      0.0508841000
_diffrn_orient_matrix_UB_32      -0.0116836000
_diffrn_orient_matrix_UB_33      -0.0854411000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2460
_reflns_number_total             3143
_reflns_odcompleteness_completeness 98.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3143
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.017
_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)+(0.0478P)²+1.0640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0988
_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.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Al1 Al 0.65390(4) 0.24137(3) 0.50912(3) 0.01985(13) Uani 1 1 d . . . . .
O1 O 0.56080(9) 0.24247(9) 0.58866(8) 0.0270(3) Uani 1 1 d . . . . .
O2 O 0.59540(9) 0.14004(8) 0.46065(9) 0.0261(3) Uani 1 1 d . . . . .
O3 O 0.63757(10) 0.32207(8) 0.42859(8) 0.0265(3) Uani 1 1 d . . . . .
N1 N 0.72782(10) 0.33070(10) 0.57933(10) 0.0230(3) Uani 1 1 d . . . . .
N2 N 0.77612(10) 0.17481(10) 0.51184(9) 0.0211(3) Uani 1 1 d . . . . .
C1 C 0.61845(13) 0.30837(12) 0.34204(12) 0.0245(4) Uani 1 1 d . . . . .
H1 H 0.5753 0.2555 0.3359 0.029 Uiso 1 1 calc R . . . .
C2 C 0.82830(13) 0.32616(13) 0.55686(13) 0.0280(4) Uani 1 1 d . . . . .
H2A H 0.8666 0.3587 0.5983 0.034 Uiso 1 1 calc R . . . .
H2B H 0.8390 0.3539 0.5019 0.034 Uiso 1 1 calc R . . . .
C3 C 0.85354(13) 0.22414(12) 0.55539(12) 0.0256(4) Uani 1 1 d . . . . .
H3A H 0.9131 0.2148 0.5257 0.031 Uiso 1 1 calc R . . . .
H3B H 0.8605 0.2010 0.6125 0.031 Uiso 1 1 calc R . . . .
C4 C 0.75395(16) 0.46291(14) 0.67512(14) 0.0349(5) Uani 1 1 d . . . . .
H4A H 0.7132 0.5092 0.6992 0.052 Uiso 1 1 calc GR . . . .
H4B H 0.7939 0.4908 0.6331 0.052 Uiso 1 1 calc GR . . . .
H4C H 0.7928 0.4363 0.7186 0.052 Uiso 1 1 calc GR . . . .
C5 C 0.69420(14) 0.38812(12) 0.63493(12) 0.0256(4) Uani 1 1 d . . . . .
C6 C 0.59814(14) 0.38030(13) 0.66253(12) 0.0278(4) Uani 1 1 d . . . . .
H6 H 0.5737 0.4272 0.6963 0.033 Uiso 1 1 calc R . . . .
C7 C 0.53974(13) 0.30815(13) 0.64242(12) 0.0270(4) Uani 1 1 d . . . . .
C8 C 0.44411(15) 0.29781(16) 0.68270(14) 0.0353(5) Uani 1 1 d . . . . .
H8A H 0.3961 0.2948 0.6397 0.053 Uiso 1 1 calc GR . . . .
H8B H 0.4321 0.3500 0.7187 0.053 Uiso 1 1 calc GR . . . .
H8C H 0.4427 0.2420 0.7156 0.053 Uiso 1 1 calc GR . . . .
C9 C 0.88915(13) 0.04631(12) 0.49453(13) 0.0275(4) Uani 1 1 d . . . . .
H9A H 0.9358 0.0789 0.4618 0.041 Uiso 1 1 calc GR . . . .
H9B H 0.8863 -0.0170 0.4763 0.041 Uiso 1 1 calc GR . . . .
H9C H 0.9064 0.0485 0.5531 0.041 Uiso 1 1 calc GR . . . .
C10 C 0.79372(13) 0.09090(12) 0.48260(11) 0.0223(4) Uani 1 1 d . . . . .
C11 C 0.72347(13) 0.03794(12) 0.43945(12) 0.0247(4) Uani 1 1 d . . . . .
H11 H 0.7422 -0.0178 0.4153 0.030 Uiso 1 1 calc R . . . .
C12 C 0.63026(13) 0.06370(11) 0.43121(11) 0.0231(4) Uani 1 1 d . . . . .
C13 C 0.55981(15) 0.00107(13) 0.38796(13) 0.0298(4) Uani 1 1 d . . . . .
H13A H 0.5200 -0.0279 0.4295 0.045 Uiso 1 1 calc GR . . . .
H13B H 0.5933 -0.0456 0.3568 0.045 Uiso 1 1 calc GR . . . .
H13C H 0.5212 0.0368 0.3501 0.045 Uiso 1 1 calc GR . . . .
C14 C 0.57060(15) 0.39431(13) 0.30608(13) 0.0317(4) Uani 1 1 d . . . . .
H14A H 0.5111 0.4043 0.3343 0.048 Uiso 1 1 calc GR . . . .
H14B H 0.5595 0.3858 0.2468 0.048 Uiso 1 1 calc GR . . . .
H14C H 0.6110 0.4470 0.3145 0.048 Uiso 1 1 calc GR . . . .
C15 C 0.71004(15) 0.28778(15) 0.29497(14) 0.0368(5) Uani 1 1 d . . . . .
H15A H 0.7555 0.3358 0.3061 0.055 Uiso 1 1 calc GR . . . .
H15B H 0.6974 0.2850 0.2355 0.055 Uiso 1 1 calc GR . . . .
H15C H 0.7352 0.2295 0.3136 0.055 Uiso 1 1 calc GR . . . .


_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 1.8173(14) . ?
Al1 O2 1.8466(13) . ?
Al1 O3 1.7436(13) . ?
Al1 N1 1.9959(16) . ?
Al1 N2 1.9701(15) . ?
O1 C7 1.309(2) . ?
O2 C12 1.294(2) . ?
O3 C1 1.411(2) . ?
N1 C2 1.459(2) . ?
N1 C5 1.299(2) . ?
N2 C3 1.473(2) . ?
N2 C10 1.321(2) . ?
C1 C14 1.523(2) . ?
C1 C15 1.518(3) . ?
C2 C3 1.516(2) . ?
C4 C5 1.510(3) . ?
C5 C6 1.424(3) . ?
C6 C7 1.365(3) . ?
C7 C8 1.496(3) . ?
C9 C10 1.501(2) . ?
C10 C11 1.424(3) . ?
C11 C12 1.369(3) . ?
C12 C13 1.507(2) . ?

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 88.52(6) . . ?
O1 Al1 N1 89.04(6) . . ?
O1 Al1 N2 128.15(7) . . ?
O2 Al1 N1 167.55(7) . . ?
O2 Al1 N2 90.62(6) . . ?
O3 Al1 O1 114.00(7) . . ?
O3 Al1 O2 99.62(6) . . ?
O3 Al1 N1 92.53(6) . . ?
O3 Al1 N2 117.22(7) . . ?
N2 Al1 N1 81.31(6) . . ?
C7 O1 Al1 128.35(12) . . ?
C12 O2 Al1 131.05(12) . . ?
C1 O3 Al1 129.97(11) . . ?
C2 N1 Al1 109.84(11) . . ?
C5 N1 Al1 126.95(13) . . ?
C5 N1 C2 123.15(16) . . ?
C3 N2 Al1 114.78(11) . . ?
C10 N2 Al1 127.13(12) . . ?
C10 N2 C3 118.02(15) . . ?
O3 C1 C14 109.48(15) . . ?
O3 C1 C15 110.07(16) . . ?
C15 C1 C14 110.55(17) . . ?
N1 C2 C3 105.92(14) . . ?
N2 C3 C2 107.73(14) . . ?
N1 C5 C4 122.71(18) . . ?
N1 C5 C6 120.18(17) . . ?
C6 C5 C4 117.08(17) . . ?
C7 C6 C5 124.03(17) . . ?
O1 C7 C6 124.71(18) . . ?
O1 C7 C8 114.12(17) . . ?
C6 C7 C8 121.17(18) . . ?
N2 C10 C9 121.15(16) . . ?
N2 C10 C11 122.09(16) . . ?
C11 C10 C9 116.76(16) . . ?
C12 C11 C10 124.32(16) . . ?
O2 C12 C11 124.08(16) . . ?
O2 C12 C13 115.25(16) . . ?
C11 C12 C13 120.65(16) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2014-01-09
_olex2_exptl_crystal_mounting_method 'Mounted on a nylon loop'
_olex2_submission_original_sample_id XSTR0117
_olex2_submission_special_instructions 'No special instructions were received'
