#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:28:01 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179971 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/65/7026521.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7026521
loop_
_publ_author_name
'Mishra, Shashank'
'Jeanneau, Erwann'
'Daniele, Stéphane'
'Mendez, Violaine'
_publ_section_title
;
 Aminoalkoxo-supported heteroleptic hexanuclear gallium(III) wheel as a
 synthon for group 13 heterometallics: a rare sol-gel precursor for mixed
 Al-Ga oxide as support for gold catalysts.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7440
_journal_page_last               7443
_journal_paper_doi               10.1039/c0dt00485e
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C40 H92 Al4 Ga2 N2 O16, 2(C H Cl3)'
_chemical_formula_sum            'C42 H94 Al4 Cl6 Ga2 N2 O16'
_chemical_formula_weight         1343.25
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-02-05
_audit_creation_method           CRYSTALS_ver_14.03
_cell_angle_alpha                105.179(5)
_cell_angle_beta                 106.877(6)
_cell_angle_gamma                107.593(6)
_cell_formula_units_Z            1
_cell_length_a                   9.7714(7)
_cell_length_b                   13.2782(8)
_cell_length_c                   14.7597(8)
_cell_measurement_reflns_used    22984
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.3752
_cell_measurement_theta_min      3.4050
_cell_volume                     1613.5(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41278
_diffrn_reflns_theta_full        26.852
_diffrn_reflns_theta_max         29.508
_diffrn_reflns_theta_min         3.427
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.195
_exptl_absorpt_correction_T_max  0.702
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.725
_exptl_crystal_size_mid          0.562
_exptl_crystal_size_min          0.425
_refine_diff_density_max         1.39
_refine_diff_density_min         -1.70
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9734
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         8225
_refine_ls_number_restraints     573
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.0008636
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.11P)² + 1.52P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1608
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1608
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                6264
_reflns_number_total             8225
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.81
_oxford_diffrn_Wilson_scale      0.04
_oxford_refine_ls_r_factor_ref   0.0626
_oxford_refine_ls_scale          5.11(10)
_oxford_reflns_number_all        8225
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'smr206 in P 1'
_cod_data_source_file            c0dt00485e.txt
_cod_data_source_block           complex_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7026521
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 1.0312(3) 0.7079(2) 1.40267(19) 0.0253 1.0000 Uani . .
C2 C 1.1369(3) 0.8341(3) 1.4626(3) 0.0532 1.0000 Uani . .
C3 C 1.1226(3) 0.6408(2) 1.3747(2) 0.0375 1.0000 Uani . .
C4 C 0.7297(3) 0.8195(2) 1.4740(2) 0.0325 1.0000 Uani . .
C5 C 0.6071(3) 0.8681(2) 1.4777(2) 0.0447 1.0000 Uani . .
C6 C 0.7703(3) 0.7762(3) 1.5585(2) 0.0439 1.0000 Uani . .
C7 C 0.7797(3) 0.85266(19) 1.18194(18) 0.0204 1.0000 Uani . .
C8 C 0.9139(3) 0.8479(2) 1.1508(2) 0.0320 1.0000 Uani . .
C9 C 0.8356(3) 0.9433(2) 1.28723(19) 0.0289 1.0000 Uani . .
C10 C 0.3566(3) 0.6942(2) 1.19948(19) 0.0274 1.0000 Uani . .
C11 C 0.3606(3) 0.7460(2) 1.05607(19) 0.0217 1.0000 Uani . .
C12 C 0.3886(3) 0.7183(2) 0.95906(19) 0.0241 1.0000 Uani . .
C13 C 0.7995(3) 0.4525(2) 0.9690(2) 0.0239 1.0000 Uani . .
C14 C 0.7847(3) 0.5367(2) 1.05338(19) 0.0229 1.0000 Uani . .
C15 C 0.7952(3) 0.6932(2) 0.81487(19) 0.0235 1.0000 Uani . .
C16 C 0.8080(3) 0.5986(3) 0.7386(2) 0.0473 1.0000 Uani . .
C17 C 0.9533(3) 0.7925(3) 0.8817(2) 0.0443 1.0000 Uani . .
C18 C 0.3023(3) 0.5772(2) 0.66901(19) 0.0278 1.0000 Uani . .
C19 C 0.3585(4) 0.5479(3) 0.5853(2) 0.0580 1.0000 Uani . .
C20 C 0.1975(3) 0.6398(2) 0.6475(2) 0.0367 1.0000 Uani . .
C21 C 0.4587(3) 1.0951(2) 1.1801(2) 0.0301 1.0000 Uani . .
O1 O 0.9129(2) 0.69203(16) 1.31183(14) 0.0264 1.0000 Uani . .
O2 O 0.6702(2) 0.73001(17) 1.37828(14) 0.0302 1.0000 Uani . .
O3 O 0.56903(19) 0.55523(13) 1.18263(12) 0.0156 1.0000 Uani . .
O4 O 0.69054(19) 0.74200(13) 1.18045(12) 0.0165 1.0000 Uani . .
O5 O 0.49805(19) 0.66617(13) 0.97058(12) 0.0156 1.0000 Uani . .
O6 O 0.63561(18) 0.53917(13) 1.01111(12) 0.0141 1.0000 Uani . .
O7 O 0.7332(2) 0.65050(16) 0.87960(14) 0.0225 1.0000 Uani . .
O8 O 0.4312(2) 0.64688(15) 0.76481(13) 0.0218 1.0000 Uani . .
N1 N 0.3495(2) 0.65171(17) 1.09379(16) 0.0187 1.0000 Uani . .
Cl3 Cl 0.60587(10) 1.06060(7) 1.15157(7) 0.0394 1.0000 Uani . .
Cl2 Cl 0.28445(11) 1.02804(8) 1.06977(7) 0.0519 1.0000 Uani . .
Cl1 Cl 0.43197(17) 1.05225(11) 1.27847(9) 0.0694 1.0000 Uani . .
Al1 Al 0.5308(9) 0.5982(9) 0.8542(9) 0.0186 0.4000 Uani . U
Ga1 Ga 0.5326(2) 0.5985(2) 0.8529(2) 0.0160 0.6000 Uani . U
Al3 Al 0.7332(4) 0.6870(4) 1.2837(4) 0.0213 0.8000 Uani . U
Ga3 Ga 0.7171(6) 0.6794(6) 1.2792(6) 0.0214 0.2000 Uani . U
Al2 Al 0.5372(3) 0.6134(2) 1.08107(19) 0.0235 0.8000 Uani . U
Ga2 Ga 0.5183(4) 0.5991(3) 1.0685(3) 0.0224 0.2000 Uani . U
H11 H 0.9797 0.6780 1.4438 0.0297 1.0000 Uiso R .
H21 H 1.0773 0.8726 1.4825 0.0786 1.0000 Uiso R .
H22 H 1.2226 0.8449 1.5224 0.0784 1.0000 Uiso R .
H23 H 1.1782 0.8631 1.4189 0.0784 1.0000 Uiso R .
H31 H 1.0540 0.5622 1.3427 0.0564 1.0000 Uiso R .
H32 H 1.2113 0.6550 1.4345 0.0552 1.0000 Uiso R .
H33 H 1.1598 0.6633 1.3289 0.0558 1.0000 Uiso R .
H41 H 0.8253 0.8788 1.4805 0.0389 1.0000 Uiso R .
H51 H 0.5834 0.8982 1.4267 0.0662 1.0000 Uiso R .
H52 H 0.6421 0.9256 1.5417 0.0663 1.0000 Uiso R .
H53 H 0.5141 0.8100 1.4691 0.0659 1.0000 Uiso R .
H61 H 0.8475 0.7461 1.5547 0.0658 1.0000 Uiso R .
H62 H 0.8112 0.8344 1.6240 0.0656 1.0000 Uiso R .
H63 H 0.6773 0.7176 1.5492 0.0657 1.0000 Uiso R .
H71 H 0.7083 0.8692 1.1336 0.0236 1.0000 Uiso R .
H81 H 0.8779 0.7916 1.0817 0.0478 1.0000 Uiso R .
H82 H 0.9824 0.8289 1.1981 0.0475 1.0000 Uiso R .
H83 H 0.9700 0.9217 1.1532 0.0480 1.0000 Uiso R .
H91 H 0.7508 0.9399 1.3086 0.0422 1.0000 Uiso R .
H92 H 0.9104 0.9326 1.3357 0.0428 1.0000 Uiso R .
H93 H 0.8831 1.0172 1.2881 0.0431 1.0000 Uiso R .
H101 H 0.3580 0.6367 1.2270 0.0399 1.0000 Uiso R .
H102 H 0.4462 0.7626 1.2387 0.0411 1.0000 Uiso R .
H103 H 0.2672 0.7090 1.1961 0.0409 1.0000 Uiso R .
H111 H 0.4456 0.8125 1.1060 0.0259 1.0000 Uiso R .
H112 H 0.2668 0.7572 1.0430 0.0258 1.0000 Uiso R .
H121 H 0.4297 0.7851 0.9484 0.0294 1.0000 Uiso R .
H122 H 0.2915 0.6698 0.9011 0.0284 1.0000 Uiso R .
H131 H 0.8819 0.4288 0.9984 0.0285 1.0000 Uiso R .
H132 H 0.8218 0.4891 0.9234 0.0292 1.0000 Uiso R .
H141 H 0.7953 0.5148 1.1122 0.0266 1.0000 Uiso R .
H142 H 0.8671 0.6101 1.0752 0.0274 1.0000 Uiso R .
H151 H 0.7272 0.7216 0.7785 0.0281 1.0000 Uiso R .
H161 H 0.7102 0.5333 0.7002 0.0694 1.0000 Uiso R .
H162 H 0.8813 0.5716 0.7735 0.0700 1.0000 Uiso R .
H163 H 0.8369 0.6229 0.6891 0.0699 1.0000 Uiso R .
H171 H 0.9471 0.8543 0.9300 0.0655 1.0000 Uiso R .
H172 H 1.0203 0.7647 0.9195 0.0651 1.0000 Uiso R .
H173 H 0.9989 0.8211 0.8393 0.0664 1.0000 Uiso R .
H181 H 0.2378 0.5073 0.6733 0.0328 1.0000 Uiso R .
H191 H 0.4199 0.5046 0.5982 0.0873 1.0000 Uiso R .
H192 H 0.4228 0.6184 0.5840 0.0860 1.0000 Uiso R .
H193 H 0.2732 0.5039 0.5209 0.0866 1.0000 Uiso R .
H201 H 0.1683 0.6617 0.7045 0.0549 1.0000 Uiso R .
H202 H 0.2542 0.7061 0.6373 0.0548 1.0000 Uiso R .
H203 H 0.1048 0.5926 0.5867 0.0548 1.0000 Uiso R .
H211 H 0.4913 1.1756 1.2020 0.0358 1.0000 Uiso R .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Al 0.0645 0.0514 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886
1.1151 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ga 0.2307 1.6083 15.2354 3.0669 6.7006 0.2412 4.3591 10.7805 2.9623 61.4135
1.7189 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 C3 . 111.3(2) yes
C2 . C1 O1 . 110.4(2) yes
C3 . C1 O1 . 108.5(2) yes
C2 . C1 H11 . 109.5 no
C3 . C1 H11 . 109.5 no
O1 . C1 H11 . 107.6 no
C1 . C2 H21 . 109.0 no
C1 . C2 H22 . 110.6 no
H21 . C2 H22 . 110.0 no
C1 . C2 H23 . 108.0 no
H21 . C2 H23 . 110.1 no
H22 . C2 H23 . 109.1 no
C1 . C3 H31 . 108.3 no
C1 . C3 H32 . 111.1 no
H31 . C3 H32 . 111.0 no
C1 . C3 H33 . 108.7 no
H31 . C3 H33 . 109.3 no
H32 . C3 H33 . 108.4 no
C5 . C4 C6 . 111.3(2) yes
C5 . C4 O2 . 108.8(2) yes
C6 . C4 O2 . 109.9(2) yes
C5 . C4 H41 . 109.9 no
C6 . C4 H41 . 109.2 no
O2 . C4 H41 . 107.7 no
C4 . C5 H51 . 112.2 no
C4 . C5 H52 . 110.4 no
H51 . C5 H52 . 108.8 no
C4 . C5 H53 . 109.5 no
H51 . C5 H53 . 109.1 no
H52 . C5 H53 . 106.7 no
C4 . C6 H61 . 109.8 no
C4 . C6 H62 . 112.1 no
H61 . C6 H62 . 108.1 no
C4 . C6 H63 . 107.6 no
H61 . C6 H63 . 109.9 no
H62 . C6 H63 . 109.3 no
C8 . C7 C9 . 112.7(2) yes
C8 . C7 O4 . 110.0(2) yes
C9 . C7 O4 . 109.00(19) yes
C8 . C7 H71 . 110.2 no
C9 . C7 H71 . 107.8 no
O4 . C7 H71 . 107.0 no
C7 . C8 H81 . 112.9 no
C7 . C8 H82 . 109.6 no
H81 . C8 H82 . 108.4 no
C7 . C8 H83 . 107.7 no
H81 . C8 H83 . 108.7 no
H82 . C8 H83 . 109.6 no
C7 . C9 H91 . 111.6 no
C7 . C9 H92 . 110.1 no
H91 . C9 H92 . 107.7 no
C7 . C9 H93 . 110.8 no
H91 . C9 H93 . 108.7 no
H92 . C9 H93 . 107.8 no
N1 . C10 H101 . 108.7 no
N1 . C10 H102 . 108.6 no
H101 . C10 H102 . 111.9 no
N1 . C10 H103 . 108.3 no
H101 . C10 H103 . 110.2 no
H102 . C10 H103 . 108.9 no
C12 . C11 N1 . 110.36(19) yes
C12 . C11 H111 . 108.4 no
N1 . C11 H111 . 108.5 no
C12 . C11 H112 . 109.3 no
N1 . C11 H112 . 109.9 no
H111 . C11 H112 . 110.3 no
C11 . C12 O5 . 108.02(19) yes
C11 . C12 H121 . 109.8 no
O5 . C12 H121 . 109.8 no
C11 . C12 H122 . 110.3 no
O5 . C12 H122 . 112.2 no
H121 . C12 H122 . 106.7 no
N1 2_667 C13 C14 . 112.13(19) yes
N1 2_667 C13 H131 . 108.4 no
C14 . C13 H131 . 110.2 no
N1 2_667 C13 H132 . 106.7 no
C14 . C13 H132 . 107.8 no
H131 . C13 H132 . 111.6 no
C13 . C14 O6 . 107.18(18) yes
C13 . C14 H141 . 111.2 no
O6 . C14 H141 . 111.2 no
C13 . C14 H142 . 108.4 no
O6 . C14 H142 . 110.8 no
H141 . C14 H142 . 108.2 no
C16 . C15 C17 . 111.8(2) yes
C16 . C15 O7 . 110.0(2) yes
C17 . C15 O7 . 108.2(2) yes
C16 . C15 H151 . 109.3 no
C17 . C15 H151 . 108.1 no
O7 . C15 H151 . 109.4 no
C15 . C16 H161 . 112.0 no
C15 . C16 H162 . 110.8 no
H161 . C16 H162 . 106.1 no
C15 . C16 H163 . 111.1 no
H161 . C16 H163 . 105.5 no
H162 . C16 H163 . 111.0 no
C15 . C17 H171 . 112.9 no
C15 . C17 H172 . 108.1 no
H171 . C17 H172 . 108.2 no
C15 . C17 H173 . 109.6 no
H171 . C17 H173 . 109.2 no
H172 . C17 H173 . 108.6 no
C19 . C18 C20 . 111.5(2) yes
C19 . C18 O8 . 110.6(2) yes
C20 . C18 O8 . 108.8(2) yes
C19 . C18 H181 . 110.4 no
C20 . C18 H181 . 105.8 no
O8 . C18 H181 . 109.7 no
C18 . C19 H191 . 110.4 no
C18 . C19 H192 . 108.2 no
H191 . C19 H192 . 109.3 no
C18 . C19 H193 . 111.0 no
H191 . C19 H193 . 108.4 no
H192 . C19 H193 . 109.6 no
C18 . C20 H201 . 109.7 no
C18 . C20 H202 . 108.2 no
H201 . C20 H202 . 110.9 no
C18 . C20 H203 . 110.9 no
H201 . C20 H203 . 109.1 no
H202 . C20 H203 . 108.1 no
Cl3 . C21 Cl2 . 109.44(15) yes
Cl3 . C21 Cl1 . 109.76(17) yes
Cl2 . C21 Cl1 . 110.79(16) yes
Cl3 . C21 H211 . 108.4 no
Cl2 . C21 H211 . 109.1 no
Cl1 . C21 H211 . 109.3 no
C1 . O1 Al3 . 133.1(3) yes
C1 . O1 Ga3 . 133.5(3) yes
Al3 . O1 Ga3 . 2.7(4) yes
C4 . O2 Al3 . 137.7(2) yes
C4 . O2 Ga3 . 142.4(2) yes
Al3 . O2 Ga3 . 4.7(2) yes
Ga1 2_667 O3 Al1 2_667 0.9(5) yes
Ga1 2_667 O3 Al3 . 143.7(2) yes
Al1 2_667 O3 Al3 . 144.0(4) yes
Ga1 2_667 O3 Ga3 . 143.8(3) yes
Al1 2_667 O3 Ga3 . 144.1(5) yes
Al3 . O3 Ga3 . 2.4(4) yes
Ga1 2_667 O3 Al2 . 118.57(14) yes
Al1 2_667 O3 Al2 . 118.1(4) yes
Al3 . O3 Al2 . 96.3(2) yes
Ga3 . O3 Al2 . 96.8(3) yes
Ga1 2_667 O3 Ga2 . 112.40(15) yes
Al1 2_667 O3 Ga2 . 111.9(4) yes
Al3 . O3 Ga2 . 102.6(2) yes
Ga3 . O3 Ga2 . 103.1(4) yes
Al2 . O3 Ga2 . 6.25(14) yes
C7 . O4 Al3 . 127.49(17) yes
C7 . O4 Ga3 . 131.5(2) yes
Al3 . O4 Ga3 . 4.4(2) yes
C7 . O4 Ga2 . 132.7(2) yes
Al3 . O4 Ga2 . 99.05(18) yes
Ga3 . O4 Ga2 . 95.3(2) yes
C12 . O5 Al1 . 118.3(4) yes
C12 . O5 Ga1 . 118.29(16) yes
Al1 . O5 Ga1 . 0.5(4) yes
C12 . O5 Al2 . 117.63(17) yes
Al1 . O5 Al2 . 119.2(4) yes
Ga1 . O5 Al2 . 119.39(16) yes
C12 . O5 Ga2 . 117.5(2) yes
Al1 . O5 Ga2 . 116.3(4) yes
Ga1 . O5 Ga2 . 116.58(19) yes
Al2 . O5 Ga2 . 6.26(13) yes
C14 . O6 Al2 2_667 114.31(16) yes
C14 . O6 Ga2 2_667 113.4(2) yes
Al2 2_667 O6 Ga2 2_667 1.7(2) yes
C14 . O6 Al1 . 127.4(3) yes
Al2 2_667 O6 Al1 . 83.8(2) yes
Ga2 2_667 O6 Al1 . 85.5(3) yes
C14 . O6 Al2 . 127.74(16) yes
Al2 2_667 O6 Al2 . 102.88(12) yes
Ga2 2_667 O6 Al2 . 102.7(2) yes
Al1 . O6 Al2 . 90.6(3) yes
C14 . O6 Ga2 . 133.19(18) yes
Al2 2_667 O6 Ga2 . 96.72(16) yes
Ga2 2_667 O6 Ga2 . 96.55(18) yes
Al1 . O6 Ga2 . 88.3(3) yes
Al2 . O6 Ga2 . 6.37(13) yes
C15 . O7 Al1 . 123.0(5) yes
C15 . O7 Ga1 . 122.36(19) yes
Al1 . O7 Ga1 . 0.7(5) yes
C18 . O8 Al1 . 126.4(3) yes
C18 . O8 Ga1 . 126.46(17) yes
Al1 . O8 Ga1 . 0.9(5) yes
C13 2_667 N1 C10 . 107.65(18) yes
C13 2_667 N1 C11 . 113.48(19) yes
C10 . N1 C11 . 107.58(19) yes
C13 2_667 N1 Al2 . 109.23(16) yes
C10 . N1 Al2 . 115.64(17) yes
C11 . N1 Al2 . 103.39(17) yes
C13 2_667 N1 Ga2 . 103.63(17) yes
C10 . N1 Ga2 . 119.81(19) yes
C11 . N1 Ga2 . 104.9(2) yes
Al2 . N1 Ga2 . 5.80(12) yes
Al2 2_667 Al1 O5 . 83.4(5) yes
Al2 2_667 Al1 Ga2 2_667 3.74(9) yes
O5 . Al1 Ga2 2_667 81.3(5) yes
Al2 2_667 Al1 O3 2_667 31.3(3) yes
O5 . Al1 O3 2_667 105.4(7) yes
Ga2 2_667 Al1 O3 2_667 34.9(3) yes
Al2 2_667 Al1 O8 . 139.1(4) yes
O5 . Al1 O8 . 101.3(6) yes
Ga2 2_667 Al1 O8 . 142.4(4) yes
O3 2_667 Al1 O8 . 111.6(4) yes
Al2 2_667 Al1 O7 . 105.2(5) yes
O5 . Al1 O7 . 110.8(5) yes
Ga2 2_667 Al1 O7 . 103.0(5) yes
O3 2_667 Al1 O7 . 115.9(7) yes
O8 . Al1 O7 . 110.6(7) yes
Al2 2_667 Al1 O6 . 38.97(19) yes
O5 . Al1 O6 . 65.3(4) yes
Ga2 2_667 Al1 O6 . 35.23(18) yes
O3 2_667 Al1 O6 . 69.7(4) yes
O8 . Al1 O6 . 165.7(7) yes
Al2 2_667 Al1 Al2 . 56.3(3) yes
O5 . Al1 Al2 . 30.7(3) yes
Ga2 2_667 Al1 Al2 . 53.5(2) yes
O3 2_667 Al1 Al2 . 84.4(5) yes
O8 . Al1 Al2 . 130.8(6) yes
Al2 2_667 Al1 Ga2 . 53.8(2) yes
O5 . Al1 Ga2 . 31.8(3) yes
Ga2 2_667 Al1 Ga2 . 51.2(3) yes
O3 2_667 Al1 Ga2 . 81.4(5) yes
O8 . Al1 Ga2 . 130.4(6) yes
O7 . Al1 O6 . 80.0(4) yes
O7 . Al1 Al2 . 101.6(4) yes
O6 . Al1 Al2 . 35.20(18) yes
O7 . Al1 Ga2 . 104.4(5) yes
O6 . Al1 Ga2 . 35.4(2) yes
Al2 . Al1 Ga2 . 3.43(9) yes
O5 . Ga1 O3 2_667 104.07(16) yes
O5 . Ga1 O8 . 100.64(16) yes
O3 2_667 Ga1 O8 . 111.60(12) yes
O5 . Ga1 O7 . 110.59(13) yes
O3 2_667 Ga1 O7 . 116.51(18) yes
O8 . Ga1 O7 . 111.94(19) yes
O5 . Ga1 Ga2 2_667 80.51(14) yes
O3 2_667 Ga1 Ga2 2_667 34.59(10) yes
O8 . Ga1 Ga2 2_667 141.81(12) yes
O7 . Ga1 Ga2 2_667 102.91(16) yes
O4 . Al3 O3 . 81.7(2) yes
O4 . Al3 O2 . 115.9(3) yes
O3 . Al3 O2 . 106.4(2) yes
O4 . Al3 O1 . 107.5(3) yes
O3 . Al3 O1 . 117.7(3) yes
O2 . Al3 O1 . 121.2(3) yes
O4 . Al3 Ga2 . 42.28(14) yes
O3 . Al3 Ga2 . 39.44(13) yes
O2 . Al3 Ga2 . 119.5(2) yes
O1 . Al3 Ga2 . 119.2(3) yes
O4 . Ga3 O1 . 102.7(4) yes
O4 . Ga3 O3 . 85.0(3) yes
O1 . Ga3 O3 . 118.1(5) yes
O4 . Ga3 O2 . 117.2(5) yes
O1 . Ga3 O2 . 116.1(4) yes
O3 . Ga3 O2 . 113.4(4) yes
O4 . Ga3 Al2 . 41.63(17) yes
O1 . Ga3 Al2 . 117.8(4) yes
O3 . Ga3 Al2 . 43.38(19) yes
O2 . Ga3 Al2 . 125.3(4) yes
O4 . Ga3 Ga2 . 44.28(17) yes
O1 . Ga3 Ga2 . 118.5(4) yes
O3 . Ga3 Ga2 . 40.7(2) yes
O2 . Ga3 Ga2 . 125.0(3) yes
Al2 . Ga3 Ga2 . 2.66(15) yes
Ga3 . Al2 N1 . 100.2(2) yes
Ga3 . Al2 Ga2 2_667 121.2(2) yes
N1 . Al2 Ga2 2_667 120.52(9) yes
Ga3 . Al2 Al2 2_667 123.0(3) yes
N1 . Al2 Al2 2_667 117.94(13) yes
Ga2 2_667 Al2 Al2 2_667 2.60(13) yes
Ga3 . Al2 O6 2_667 127.0(3) yes
N1 . Al2 O6 2_667 81.78(12) yes
Ga2 2_667 Al2 O6 2_667 39.80(13) yes
Al2 2_667 Al2 O6 2_667 37.41(6) yes
Ga3 . Al2 Al1 2_667 70.2(3) yes
N1 . Al2 Al1 2_667 98.1(2) yes
Ga2 2_667 Al2 Al1 2_667 64.0(2) yes
Al2 2_667 Al2 Al1 2_667 64.1(2) yes
O6 2_667 Al2 Al1 2_667 57.26(18) yes
Ga3 . Al2 O5 . 143.0(2) yes
N1 . Al2 O5 . 82.38(14) yes
Ga2 2_667 Al2 O5 . 86.70(11) yes
Al2 2_667 Al2 O5 . 85.88(14) yes
O6 2_667 Al2 O5 . 89.97(11) yes
Ga3 . Al2 O6 . 103.9(2) yes
N1 . Al2 O6 . 154.48(13) yes
Ga2 2_667 Al2 O6 . 37.35(9) yes
Al2 2_667 Al2 O6 . 39.72(9) yes
O6 2_667 Al2 O6 . 77.12(12) yes
Ga3 . Al2 O3 . 39.80(19) yes
N1 . Al2 O3 . 98.01(17) yes
Ga2 2_667 Al2 O3 . 90.66(10) yes
Al2 2_667 Al2 O3 . 91.44(17) yes
O6 2_667 Al2 O3 . 87.28(14) yes
Ga3 . Al2 Al1 . 145.9(3) yes
N1 . Al2 Al1 . 107.3(2) yes
Ga2 2_667 Al2 Al1 . 59.7(2) yes
Al2 2_667 Al2 Al1 . 59.6(2) yes
O6 2_667 Al2 Al1 . 77.50(18) yes
Al1 2_667 Al2 O5 . 146.5(2) yes
Al1 2_667 Al2 O6 . 82.4(3) yes
O5 . Al2 O6 . 83.41(15) yes
Al1 2_667 Al2 O3 . 30.68(19) yes
O5 . Al2 O3 . 177.13(14) yes
O6 . Al2 O3 . 95.18(17) yes
Al1 2_667 Al2 Al1 . 123.7(3) yes
O5 . Al2 Al1 . 30.1(2) yes
O6 . Al2 Al1 . 54.2(2) yes
O3 . Al2 Al1 . 147.9(3) yes
N1 . Ga2 O4 . 91.72(19) yes
N1 . Ga2 Ga2 2_667 129.2(2) yes
O4 . Ga2 Ga2 2_667 139.1(3) yes
N1 . Ga2 Al2 2_667 126.30(11) yes
O4 . Ga2 Al2 2_667 141.97(17) yes
Ga2 2_667 Ga2 Al2 2_667 2.91(13) yes
N1 . Ga2 O3 . 97.1(2) yes
O4 . Ga2 O3 . 76.62(14) yes
Ga2 2_667 Ga2 O3 . 94.4(3) yes
Al2 2_667 Ga2 O3 . 95.49(14) yes
N1 . Ga2 Al3 . 96.9(2) yes
O4 . Ga2 Al3 . 38.66(12) yes
Ga2 2_667 Ga2 Al3 . 120.9(3) yes
Al2 2_667 Ga2 Al3 . 123.11(19) yes
O3 . Ga2 Al3 . 37.99(14) yes
N1 . Ga2 O5 . 84.1(2) yes
O4 . Ga2 O5 . 93.65(19) yes
Ga2 2_667 Ga2 O5 . 92.3(2) yes
Al2 2_667 Ga2 O5 . 91.54(13) yes
O3 . Ga2 O5 . 170.21(19) yes
N1 . Ga2 Ga3 . 95.6(2) yes
O4 . Ga2 Ga3 . 40.4(2) yes
Ga2 2_667 Ga2 Ga3 . 120.8(3) yes
Al2 2_667 Ga2 Ga3 . 122.96(17) yes
O3 . Ga2 Ga3 . 36.20(17) yes
N1 . Ga2 O6 . 165.3(2) yes
O4 . Ga2 O6 . 99.42(19) yes
Ga2 2_667 Ga2 O6 . 40.81(14) yes
Al2 2_667 Ga2 O6 . 43.48(9) yes
O3 . Ga2 O6 . 94.7(2) yes
N1 . Ga2 O6 2_667 87.57(18) yes
O4 . Ga2 O6 2_667 168.3(3) yes
Ga2 2_667 Ga2 O6 2_667 42.64(10) yes
Al2 2_667 Ga2 O6 2_667 39.99(14) yes
O3 . Ga2 O6 2_667 91.8(2) yes
N1 . Ga2 Al1 2_667 100.6(3) yes
O4 . Ga2 Al1 2_667 109.4(2) yes
Ga2 2_667 Ga2 Al1 2_667 66.5(3) yes
Al2 2_667 Ga2 Al1 2_667 66.7(2) yes
O3 . Ga2 Al1 2_667 33.2(2) yes
N1 . Ga2 Al1 . 111.0(3) yes
O4 . Ga2 Al1 . 108.7(2) yes
Ga2 2_667 Ga2 Al1 . 62.3(3) yes
Al2 2_667 Ga2 Al1 . 62.2(2) yes
O3 . Ga2 Al1 . 150.9(3) yes
Al3 . Ga2 O5 . 132.2(2) yes
Al3 . Ga2 Ga3 . 2.3(2) yes
O5 . Ga2 Ga3 . 134.07(19) yes
Al3 . Ga2 O6 . 97.7(2) yes
O5 . Ga2 O6 . 85.7(2) yes
Ga3 . Ga2 O6 . 99.1(2) yes
Al3 . Ga2 O6 2_667 129.8(3) yes
O5 . Ga2 O6 2_667 97.93(18) yes
Ga3 . Ga2 O6 2_667 128.0(2) yes
O6 . Ga2 O6 2_667 83.45(18) yes
Al3 . Ga2 Al1 2_667 70.8(2) yes
O5 . Ga2 Al1 2_667 156.2(2) yes
Ga3 . Ga2 Al1 2_667 69.2(2) yes
O6 . Ga2 Al1 2_667 84.8(3) yes
O6 2_667 Ga2 Al1 2_667 59.3(2) yes
Al3 . Ga2 Al1 . 138.9(2) yes
O5 . Ga2 Al1 . 31.9(2) yes
Ga3 . Ga2 Al1 . 141.1(2) yes
O6 . Ga2 Al1 . 56.3(3) yes
O6 2_667 Ga2 Al1 . 82.4(2) yes
Al1 2_667 Ga2 Al1 . 128.8(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.518(4) yes
C1 C3 . 1.505(4) yes
C1 O1 . 1.408(3) yes
C1 H11 . 0.980 no
C2 H21 . 0.941 no
C2 H22 . 0.966 no
C2 H23 . 0.957 no
C3 H31 . 0.947 no
C3 H32 . 0.968 no
C3 H33 . 0.927 no
C4 C5 . 1.530(4) yes
C4 C6 . 1.507(4) yes
C4 O2 . 1.404(3) yes
C4 H41 . 0.983 no
C5 H51 . 0.945 no
C5 H52 . 0.931 no
C5 H53 . 0.946 no
C6 H61 . 0.963 no
C6 H62 . 0.944 no
C6 H63 . 0.946 no
C7 C8 . 1.523(4) yes
C7 C9 . 1.514(3) yes
C7 O4 . 1.455(3) yes
C7 H71 . 0.964 no
C8 H81 . 0.978 no
C8 H82 . 0.960 no
C8 H83 . 0.953 no
C9 H91 . 0.962 no
C9 H92 . 0.937 no
C9 H93 . 0.945 no
C10 N1 . 1.486(3) yes
C10 H101 . 0.955 no
C10 H102 . 0.936 no
C10 H103 . 0.942 no
C11 C12 . 1.507(3) yes
C11 N1 . 1.486(3) yes
C11 H111 . 0.934 no
C11 H112 . 0.946 no
C12 O5 . 1.434(3) yes
C12 H121 . 0.932 no
C12 H122 . 0.957 no
C13 N1 2_667 1.490(3) yes
C13 C14 . 1.515(3) yes
C13 H131 . 0.978 no
C13 H132 . 0.965 no
C14 O6 . 1.423(3) yes
C14 H141 . 0.973 no
C14 H142 . 0.955 no
C15 C16 . 1.516(4) yes
C15 C17 . 1.517(3) yes
C15 O7 . 1.419(3) yes
C15 H151 . 0.960 no
C16 H161 . 0.956 no
C16 H162 . 0.972 no
C16 H163 . 0.951 no
C17 H171 . 0.967 no
C17 H172 . 0.958 no
C17 H173 . 0.958 no
C18 C19 . 1.501(4) yes
C18 C20 . 1.518(4) yes
C18 O8 . 1.421(3) yes
C18 H181 . 0.981 no
C19 H191 . 0.961 no
C19 H192 . 0.966 no
C19 H193 . 0.946 no
C20 H201 . 0.966 no
C20 H202 . 0.963 no
C20 H203 . 0.954 no
C21 Cl3 . 1.762(3) yes
C21 Cl2 . 1.749(3) yes
C21 Cl1 . 1.750(3) yes
C21 H211 . 0.950 no
O1 Al3 . 1.658(5) yes
O1 Ga3 . 1.774(7) yes
O2 Al3 . 1.717(6) yes
O2 Ga3 . 1.692(9) yes
O3 Ga1 2_667 1.828(3) yes
O3 Al1 2_667 1.819(11) yes
O3 Al3 . 1.846(4) yes
O3 Ga3 . 1.724(5) yes
O3 Al2 . 1.850(4) yes
O3 Ga2 . 1.905(5) yes
O4 Al3 . 1.851(6) yes
O4 Ga3 . 1.852(10) yes
O4 Ga2 . 1.994(3) yes
O5 Al1 . 1.884(13) yes
O5 Ga1 . 1.909(3) yes
O5 Al2 . 1.922(4) yes
O5 Ga2 . 1.880(5) yes
O6 Al2 2_667 1.990(2) yes
O6 Ga2 2_667 1.786(3) yes
O6 Al1 . 2.662(14) yes
O6 Al2 . 1.892(4) yes
O6 Ga2 . 1.852(5) yes
O7 Al1 . 1.771(9) yes
O7 Ga1 . 1.750(3) yes
O8 Al1 . 1.785(13) yes
O8 Ga1 . 1.778(4) yes
N1 Al2 . 2.091(4) yes
N1 Ga2 . 2.065(5) yes
Al1 Al2 2_667 3.146(14) yes
Al1 Ga2 2_667 3.086(15) yes
Al1 Al2 . 3.283(14) yes
Al1 Ga2 . 3.198(15) yes
Ga1 Ga2 2_667 3.102(6) yes
Al3 Ga2 . 2.926(7) yes
Ga3 Al2 . 2.674(9) yes
Ga3 Ga2 . 2.843(7) yes
Al2 Ga2 2_667 2.873(2) yes
Al2 Al2 2_667 3.037(5) yes
Ga2 Ga2 2_667 2.715(8) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C21 H211 O8 2_677 173 0.95 2.11 3.060(4) yes
