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#$Date: 2022-05-05 23:48:44 +0300 (Thu, 05 May 2022) $
#$Revision: 275041 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/12/7061275.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_7061275
loop_
_publ_author_name
'Gurbanov, Atash V.'
'Andrade, Marta A.'
'Martins, Luísa M. D. R. S.'
'Mahmudov, Kamran T.'
'Pombeiro, Armando J. L.'
_publ_section_title
;
 Water-soluble Al(iii), Fe(iii) and Cu(ii) formazanates: synthesis,
 structure, and applications in alkane and alcohol oxidations
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5002
_journal_page_last               5011
_journal_paper_doi               10.1039/D1NJ06211E
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C14 H9 N5 O6 S2, 0.5(Al2 H18 O10), 5(H2 O)'
_chemical_formula_sum            'C14 H28 Al N5 O16 S2'
_chemical_formula_weight         613.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-02 deposited with the CCDC.	2022-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                98.380(6)
_cell_angle_beta                 110.301(6)
_cell_angle_gamma                98.772(6)
_cell_formula_units_Z            2
_cell_length_a                   9.6791(17)
_cell_length_b                   10.859(2)
_cell_length_c                   13.678(3)
_cell_measurement_reflns_used    9467
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      2.30
_cell_volume                     1301.6(4)
_computing_cell_refinement       'APEX3 Software (Bruker, 2019)'
_computing_data_collection       'APEX3 Software (Bruker, 2019)'
_computing_data_reduction        'APEX3 Software (Bruker, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'omega and phi'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19801
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.717
_diffrn_reflns_theta_min         2.666
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         4921
_refine_ls_number_restraints     340
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0372
_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)+(0.0495P)²+0.9112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1056
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4173
_reflns_number_total             4921
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj06211e2.cif
_cod_data_source_block           SAC19
_cod_depositor_comments
'Adding full bibliography for 7061275--7061277.cif.'
_cod_original_cell_volume        1301.7(4)
_cod_database_code               7061275
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.972
loop_
_space_group_symop_operation_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_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 0.62900(6) 0.09926(5) 0.01725(4) 0.02344(14) Uani 1 1 d . . . . .
S1 S -0.18244(6) 0.78088(5) 0.25182(4) 0.03078(14) Uani 1 1 d D . . . .
N1 N 0.02300(19) 0.65272(16) 0.39927(14) 0.0300(4) Uani 1 1 d . . . . .
N2 N 0.11598(19) 0.60184(16) 0.46097(14) 0.0315(4) Uani 1 1 d . . . . .
N3 N 0.26958(19) 0.46180(16) 0.46947(15) 0.0320(4) Uani 1 1 d . . . . .
N4 N 0.32956(19) 0.37997(16) 0.42560(14) 0.0309(4) Uani 1 1 d . . . . .
H4N H 0.310930 0.363281 0.355246 0.037 Uiso 1 1 d R U . . .
N5 N 0.0886(3) 0.4593(3) 0.2035(2) 0.0840(9) Uani 1 1 d . . . . .
O1 O -0.27789(18) 0.87102(15) 0.21721(13) 0.0416(4) Uani 1 1 d D . . . .
O2 O -0.2667(2) 0.65058(15) 0.21032(13) 0.0485(4) Uani 1 1 d D . . . .
O3 O -0.0462(2) 0.80738(18) 0.23022(14) 0.0488(4) Uani 1 1 d D . . . .
S2 S 0.45307(6) 0.18383(5) 0.30763(4) 0.03498(15) Uani 0.497(3) 1 d D U P A 1
O4 O 0.4021(10) 0.2883(5) 0.2619(4) 0.0564(16) Uani 0.497(3) 1 d D U P A 1
O5 O 0.3513(6) 0.0647(6) 0.2616(6) 0.0438(15) Uani 0.497(3) 1 d D U P A 1
O6 O 0.6037(7) 0.1771(8) 0.3074(6) 0.0528(18) Uani 0.497(3) 1 d D U P A 1
S2' S 0.45307(6) 0.18383(5) 0.30763(4) 0.03498(15) Uani 0.182(3) 1 d D U P A 2
O4' O 0.4783(14) 0.3092(11) 0.2803(12) 0.043(3) Uani 0.182(3) 1 d D U P A 2
O5' O 0.2959(12) 0.1201(16) 0.2634(10) 0.065(3) Uani 0.182(3) 1 d D U P A 2
O6' O 0.5551(14) 0.1088(11) 0.2936(10) 0.045(2) Uani 0.182(3) 1 d D U P A 2
S2'' S 0.45307(6) 0.18383(5) 0.30763(4) 0.03498(15) Uani 0.321(3) 1 d D U P A 3
O4'' O 0.5837(12) 0.2184(10) 0.2868(9) 0.047(2) Uani 0.321(3) 1 d D U P A 3
O5'' O 0.3208(9) 0.2346(10) 0.2480(6) 0.059(2) Uani 0.321(3) 1 d D U P A 3
O6'' O 0.3961(12) 0.0416(9) 0.2803(9) 0.050(2) Uani 0.321(3) 1 d D U P A 3
O7 O 0.43459(15) 0.07641(12) 0.01569(11) 0.0248(3) Uani 1 1 d D . . . .
H7A H 0.389(3) 0.132(2) 0.0209(19) 0.037 Uiso 1 1 d D U . . .
O8 O 0.67045(19) 0.27754(14) 0.05526(13) 0.0379(4) Uani 1 1 d D . . . .
H8B H 0.695(3) 0.315(3) 0.1182(13) 0.057 Uiso 1 1 d D U . . .
H8C H 0.642(3) 0.325(2) 0.0126(17) 0.057 Uiso 1 1 d D U . . .
O9 O 0.72180(16) 0.10406(14) 0.16798(11) 0.0291(3) Uani 1 1 d D . . . .
H9C H 0.681(3) 0.135(2) 0.2077(19) 0.044 Uiso 1 1 d D U . . .
H9B H 0.734(3) 0.0322(18) 0.183(2) 0.044 Uiso 1 1 d D U . . .
O10 O 0.81829(17) 0.09591(16) 0.00822(13) 0.0383(4) Uani 1 1 d D . . . .
H10B H 0.885(3) 0.067(3) 0.052(2) 0.057 Uiso 1 1 d D U . . .
H10C H 0.859(3) 0.153(2) -0.014(2) 0.057 Uiso 1 1 d D U . . .
O11 O 0.56876(18) 0.11816(14) -0.12922(11) 0.0326(3) Uani 1 1 d D . . . .
H11B H 0.585(3) 0.066(2) -0.1731(19) 0.049 Uiso 1 1 d D U . . .
H11C H 0.482(2) 0.132(3) -0.162(2) 0.049 Uiso 1 1 d D U . . .
O12 O 0.7612(3) 0.40678(17) 0.25237(16) 0.0585(5) Uani 1 1 d D . . . .
H12B H 0.759(4) 0.4851(18) 0.253(3) 0.088 Uiso 1 1 d D U . . .
H12C H 0.686(3) 0.378(3) 0.268(3) 0.088 Uiso 1 1 d D U . . .
O13 O 0.2995(3) 0.2906(2) 0.04594(18) 0.0697(6) Uani 1 1 d D . . . .
H13B H 0.2002(18) 0.277(4) 0.022(3) 0.105 Uiso 1 1 d D U . . .
H13C H 0.321(4) 0.289(4) 0.1134(16) 0.105 Uiso 1 1 d D U . . .
O14 O 0.5785(3) 0.4298(2) -0.07642(19) 0.0719(6) Uani 1 1 d D . . . .
H14B H 0.610(5) 0.5118(19) -0.065(3) 0.108 Uiso 1 1 d D U . . .
H14C H 0.479(2) 0.414(4) -0.107(3) 0.108 Uiso 1 1 d D U . . .
O15 O 0.9613(5) 0.2931(3) -0.0534(4) 0.1252(13) Uani 1 1 d D . . . .
H15C H 1.001(7) 0.310(3) -0.103(4) 0.188 Uiso 1 1 d D U . . .
H15B H 0.964(7) 0.378(2) -0.030(4) 0.188 Uiso 1 1 d D U . . .
O16 O 1.0259(2) 0.0044(2) 0.13692(18) 0.0640(6) Uani 1 1 d D . . . .
H16A H 1.013(4) -0.057(3) 0.171(3) 0.096 Uiso 1 1 d D U . . .
H16B H 1.122(2) 0.030(4) 0.161(3) 0.096 Uiso 1 1 d D U . . .
C1 C -0.0292(2) 0.74421(18) 0.45443(16) 0.0254(4) Uani 1 1 d . . . . .
C2 C 0.0111(2) 0.7700(2) 0.56490(17) 0.0321(4) Uani 1 1 d . . . . .
H2A H 0.077774 0.727751 0.606658 0.039 Uiso 1 1 calc R U . . .
C3 C -0.0477(2) 0.8580(2) 0.61215(18) 0.0363(5) Uani 1 1 d . . . . .
H3A H -0.021671 0.873947 0.685667 0.044 Uiso 1 1 calc R U . . .
C4 C -0.1452(2) 0.9228(2) 0.55101(18) 0.0355(5) Uani 1 1 d . . . . .
H4A H -0.183970 0.982424 0.583647 0.043 Uiso 1 1 calc R U . . .
C5 C -0.1852(2) 0.89951(19) 0.44184(17) 0.0306(4) Uani 1 1 d . . . . .
H5A H -0.250709 0.943507 0.401120 0.037 Uiso 1 1 calc R U . . .
C6 C -0.1279(2) 0.81033(17) 0.39255(15) 0.0245(4) Uani 1 1 d . . . . .
C7 C 0.1704(2) 0.51402(19) 0.40737(18) 0.0320(4) Uani 1 1 d . . . . .
C8 C 0.1212(3) 0.4863(2) 0.2928(2) 0.0458(6) Uani 1 1 d . . . . .
C9 C 0.4316(2) 0.31986(17) 0.49104(16) 0.0257(4) Uani 1 1 d . . . . .
C10 C 0.4738(2) 0.3494(2) 0.60126(17) 0.0330(5) Uani 1 1 d . . . . .
H10A H 0.434810 0.410536 0.631943 0.040 Uiso 1 1 calc R U . . .
C11 C 0.5731(3) 0.2888(2) 0.66552(18) 0.0403(5) Uani 1 1 d . . . . .
H11A H 0.600768 0.309702 0.739136 0.048 Uiso 1 1 calc R U . . .
C12 C 0.6317(3) 0.1975(2) 0.6215(2) 0.0457(6) Uani 1 1 d . . . . .
H12A H 0.698158 0.156635 0.665167 0.055 Uiso 1 1 calc R U . . .
C13 C 0.5912(3) 0.1674(2) 0.51246(19) 0.0397(5) Uani 1 1 d . . . . .
H13A H 0.630652 0.105673 0.482822 0.048 Uiso 1 1 calc R U . . .
C14 C 0.4924(2) 0.22764(18) 0.44614(16) 0.0275(4) Uani 1 1 d . . . . .
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O7 Al1 O7 77.36(7) 2_655 . ?
O7 Al1 O8 172.28(7) 2_655 . ?
O7 Al1 O8 95.10(7) . . ?
O7 Al1 O10 94.11(7) 2_655 . ?
O7 Al1 O10 171.20(7) . . ?
O8 Al1 O10 93.48(8) . . ?
O7 Al1 O9 92.53(6) 2_655 . ?
O7 Al1 O9 94.34(6) . . ?
O8 Al1 O9 86.35(7) . . ?
O10 Al1 O9 88.12(7) . . ?
O7 Al1 O11 95.50(7) 2_655 . ?
O7 Al1 O11 94.14(7) . . ?
O8 Al1 O11 86.60(7) . . ?
O10 Al1 O11 84.45(7) . . ?
O9 Al1 O11 169.42(7) . . ?
O7 Al1 Al1 38.71(4) 2_655 2_655 ?
O7 Al1 Al1 38.64(4) . 2_655 ?
O8 Al1 Al1 133.72(6) . 2_655 ?
O10 Al1 Al1 132.79(6) . 2_655 ?
O9 Al1 Al1 94.40(5) . 2_655 ?
O11 Al1 Al1 96.17(5) . 2_655 ?
O2 S1 O3 114.22(11) . . ?
O2 S1 O1 111.47(10) . . ?
O3 S1 O1 111.32(10) . . ?
O2 S1 C6 107.03(9) . . ?
O3 S1 C6 107.27(10) . . ?
O1 S1 C6 104.91(9) . . ?
N2 N1 C1 112.89(17) . . ?
N1 N2 C7 113.16(18) . . ?
C7 N3 N4 118.54(19) . . ?
N3 N4 C9 119.00(17) . . ?
N3 N4 H4N 122.8 . . ?
C9 N4 H4N 118.1 . . ?
O5 S2 O4 114.7(4) . . ?
O5 S2 O6 111.3(4) . . ?
O4 S2 O6 110.6(4) . . ?
O5 S2 C14 111.3(3) . . ?
O4 S2 C14 106.5(2) . . ?
O6 S2 C14 101.6(3) . . ?
O6' S2' O5' 115.9(8) . . ?
O6' S2' O4' 113.6(8) . . ?
O5' S2' O4' 112.5(8) . . ?
O6' S2' C14 108.2(5) . . ?
O5' S2' C14 103.4(5) . . ?
O4' S2' C14 101.6(6) . . ?
O4'' S2'' O5'' 115.9(5) . . ?
O4'' S2'' O6'' 111.6(7) . . ?
O5'' S2'' O6'' 104.8(5) . . ?
O4'' S2'' C14 110.5(5) . . ?
O5'' S2'' C14 108.9(3) . . ?
O6'' S2'' C14 104.3(5) . . ?
Al1 O7 Al1 102.64(7) 2_655 . ?
Al1 O7 H7A 130.8(17) 2_655 . ?
Al1 O7 H7A 126.1(17) . . ?
Al1 O8 H8B 120.8(19) . . ?
Al1 O8 H8C 124.7(18) . . ?
H8B O8 H8C 112(2) . . ?
Al1 O9 H9C 117.6(18) . . ?
Al1 O9 H9B 114.1(18) . . ?
H9C O9 H9B 106(3) . . ?
Al1 O10 H10B 123(2) . . ?
Al1 O10 H10C 120(2) . . ?
H10B O10 H10C 111(3) . . ?
Al1 O11 H11B 118.9(19) . . ?
Al1 O11 H11C 121.0(19) . . ?
H11B O11 H11C 106(3) . . ?
H12B O12 H12C 104(2) . . ?
H13B O13 H13C 101(2) . . ?
H14B O14 H14C 107(4) . . ?
H15C O15 H15B 93(2) . . ?
H16A O16 H16B 103(4) . . ?
C2 C1 C6 119.36(18) . . ?
C2 C1 N1 123.66(17) . . ?
C6 C1 N1 116.98(17) . . ?
C3 C2 C1 120.11(19) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C2 C3 C4 120.4(2) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C5 C4 C3 120.30(19) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 120.11(19) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C5 C6 C1 119.67(18) . . ?
C5 C6 S1 119.29(15) . . ?
C1 C6 S1 121.04(15) . . ?
N3 C7 N2 114.52(19) . . ?
N3 C7 C8 123.76(19) . . ?
N2 C7 C8 121.71(18) . . ?
N5 C8 C7 175.6(3) . . ?
C10 C9 N4 120.73(17) . . ?
C10 C9 C14 118.89(18) . . ?
N4 C9 C14 120.37(18) . . ?
C11 C10 C9 120.59(19) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 H11A 119.7 . . ?
C10 C11 H11A 119.7 . . ?
C13 C12 C11 119.5(2) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C12 C13 C14 121.0(2) . . ?
C12 C13 H13A 119.5 . . ?
C14 C13 H13A 119.5 . . ?
C13 C14 C9 119.40(19) . . ?
C13 C14 S2 116.79(15) . . ?
C9 C14 S2 123.81(15) . . ?
C13 C14 S2'' 116.79(15) . . ?
C9 C14 S2'' 123.81(15) . . ?
C13 C14 S2' 116.79(15) . . ?
C9 C14 S2' 123.81(15) . . ?
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 O7 1.8494(15) 2_655 ?
Al1 O7 1.8524(14) . ?
Al1 O8 1.8720(16) . ?
Al1 O10 1.8839(16) . ?
Al1 O9 1.9313(15) . ?
Al1 O11 1.9343(16) . ?
Al1 Al1 2.8898(12) 2_655 ?
S1 O2 1.4429(17) . ?
S1 O3 1.4449(17) . ?
S1 O1 1.4639(15) . ?
S1 C6 1.775(2) . ?
N1 N2 1.260(2) . ?
N1 C1 1.418(2) . ?
N2 C7 1.394(3) . ?
N3 C7 1.306(3) . ?
N3 N4 1.315(2) . ?
N4 C9 1.399(3) . ?
N4 H4N 0.9001 . ?
N5 C8 1.130(4) . ?
S2 O5 1.409(6) . ?
S2 O4 1.444(4) . ?
S2 O6 1.472(6) . ?
S2 C14 1.773(2) . ?
S2' O6' 1.417(8) . ?
S2' O5' 1.441(9) . ?
S2' O4' 1.471(11) . ?
S2' C14 1.773(2) . ?
S2'' O4'' 1.399(10) . ?
S2'' O5'' 1.494(6) . ?
S2'' O6'' 1.503(9) . ?
S2'' C14 1.773(2) . ?
O7 H7A 0.805(17) . ?
O8 H8B 0.830(16) . ?
O8 H8C 0.841(16) . ?
O9 H9C 0.837(17) . ?
O9 H9B 0.848(17) . ?
O10 H10B 0.852(13) . ?
O10 H10C 0.836(13) . ?
O11 H11B 0.835(17) . ?
O11 H11C 0.850(17) . ?
O12 H12B 0.852(18) . ?
O12 H12C 0.854(18) . ?
O13 H13B 0.882(15) . ?
O13 H13C 0.876(18) . ?
O14 H14B 0.868(19) . ?
O14 H14C 0.884(19) . ?
O15 H15C 0.914(19) . ?
O15 H15B 0.919(19) . ?
O16 H16A 0.885(19) . ?
O16 H16B 0.856(19) . ?
C1 C2 1.396(3) . ?
C1 C6 1.403(3) . ?
C2 C3 1.377(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.383(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.379(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.391(3) . ?
C5 H5A 0.9300 . ?
C7 C8 1.440(3) . ?
C9 C10 1.391(3) . ?
C9 C14 1.406(3) . ?
C10 C11 1.380(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.378(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.378(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.389(3) . ?
C13 H13A 0.9300 . ?
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
C1 N1 N2 C7 -178.57(16) . . . . ?
C7 N3 N4 C9 -177.63(18) . . . . ?
O7 Al1 O7 Al1 0.0 2_655 . . 2_655 ?
O8 Al1 O7 Al1 -178.34(7) . . . 2_655 ?
O9 Al1 O7 Al1 -91.62(7) . . . 2_655 ?
O11 Al1 O7 Al1 94.72(7) . . . 2_655 ?
N2 N1 C1 C2 -3.5(3) . . . . ?
N2 N1 C1 C6 177.09(17) . . . . ?
C6 C1 C2 C3 1.1(3) . . . . ?
N1 C1 C2 C3 -178.28(19) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C4 C5 C6 C1 0.0(3) . . . . ?
C4 C5 C6 S1 179.41(16) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?
N1 C1 C6 C5 178.79(17) . . . . ?
C2 C1 C6 S1 179.98(15) . . . . ?
N1 C1 C6 S1 -0.6(2) . . . . ?
O2 S1 C6 C5 -115.17(17) . . . . ?
O3 S1 C6 C5 121.83(16) . . . . ?
O1 S1 C6 C5 3.36(18) . . . . ?
O2 S1 C6 C1 64.20(18) . . . . ?
O3 S1 C6 C1 -58.79(18) . . . . ?
O1 S1 C6 C1 -177.26(15) . . . . ?
N4 N3 C7 N2 -178.42(17) . . . . ?
N4 N3 C7 C8 0.7(3) . . . . ?
N1 N2 C7 N3 178.57(17) . . . . ?
N1 N2 C7 C8 -0.5(3) . . . . ?
N3 N4 C9 C10 -2.4(3) . . . . ?
N3 N4 C9 C14 177.10(17) . . . . ?
N4 C9 C10 C11 179.21(19) . . . . ?
C14 C9 C10 C11 -0.3(3) . . . . ?
C9 C10 C11 C12 -0.3(3) . . . . ?
C10 C11 C12 C13 0.4(4) . . . . ?
C11 C12 C13 C14 0.1(4) . . . . ?
C12 C13 C14 C9 -0.7(3) . . . . ?
C12 C13 C14 S2 178.29(19) . . . . ?
C12 C13 C14 S2'' 178.29(19) . . . . ?
C12 C13 C14 S2' 178.29(19) . . . . ?
C10 C9 C14 C13 0.8(3) . . . . ?
N4 C9 C14 C13 -178.73(19) . . . . ?
C10 C9 C14 S2 -178.12(15) . . . . ?
N4 C9 C14 S2 2.3(3) . . . . ?
C10 C9 C14 S2'' -178.12(15) . . . . ?
N4 C9 C14 S2'' 2.3(3) . . . . ?
C10 C9 C14 S2' -178.12(15) . . . . ?
N4 C9 C14 S2' 2.3(3) . . . . ?
O5 S2 C14 C13 76.7(3) . . . . ?
O4 S2 C14 C13 -157.6(4) . . . . ?
O6 S2 C14 C13 -41.8(4) . . . . ?
O5 S2 C14 C9 -104.3(3) . . . . ?
O4 S2 C14 C9 21.3(4) . . . . ?
O6 S2 C14 C9 137.2(4) . . . . ?
O4'' S2'' C14 C13 -64.3(5) . . . . ?
O5'' S2'' C14 C13 167.3(5) . . . . ?
O6'' S2'' C14 C13 55.8(5) . . . . ?
O4'' S2'' C14 C9 114.7(5) . . . . ?
O5'' S2'' C14 C9 -13.8(5) . . . . ?
O6'' S2'' C14 C9 -125.2(5) . . . . ?
O6' S2' C14 C13 -10.4(6) . . . . ?
O5' S2' C14 C13 113.0(8) . . . . ?
O4' S2' C14 C13 -130.3(6) . . . . ?
O6' S2' C14 C9 168.5(6) . . . . ?
O5' S2' C14 C9 -68.0(8) . . . . ?
O4' S2' C14 C9 48.7(6) . . . . ?
