# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_Al4-DMA_MeOH
_database_code_depnum_ccdc_archive 'CCDC 2363145'
loop_
_audit_author_name
_audit_author_address
'Xiao-Yu Li'
;Qingdao University
China
;
_audit_update_record             
;
2024-07-12 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_audit_creation_date             2024-06-05
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C92 H122 Al4 N2 O32 S8'
_chemical_formula_sum            'C92 H122 Al4 N2 O32 S8'
_chemical_formula_weight         2132.31
_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 0.0181 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'
S S 0.3331 0.5567 '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                   23.4383(6)
_cell_length_b                   18.9600(2)
_cell_length_c                   27.5046(6)
_cell_angle_alpha                90
_cell_angle_beta                 118.351(3)
_cell_angle_gamma                90
_cell_volume                     10756.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    47645
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      71.5580
_cell_measurement_theta_min      3.0940
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.929
_exptl_absorpt_coefficient_mu    2.494
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1767
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            85620
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.471
_diffrn_reflns_theta_min         3.105
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     63.00 178.00   0.50    0.11    --  111.20  77.00-180.00  230
  2  ω      8.00 138.00   0.50    0.11    --   55.60  77.00 -60.00  260
  3  ω      8.00 138.00   0.50    0.11    --   55.60  77.00   0.00  260
  4  ω      8.00 138.00   0.50    0.11    --   55.60  77.00  60.00  260
  5  ω     63.00 178.00   0.50    0.11    --  111.20  77.00 120.00  230
  6  ω     69.00 178.00   0.50    0.11    --  111.20  65.00  36.00  218
  7  ω      8.00 138.00   0.50    0.11    --   55.60  77.00-120.00  260
  8  ω      8.00 138.00   0.50    0.11    --   55.60  77.00-180.00  260
  9  ω      8.00 138.00   0.50    0.11    --   55.60  77.00-150.00  260
 10  ω     70.00 178.00   0.50    0.11    --  111.20  63.00 -30.00  216
 11  ω     70.00 178.00   0.50    0.11    --  111.20  63.00  90.00  216
 12  ω     70.00 178.00   0.50    0.11    --  111.20  63.00 150.00  216
 13  ω     14.00 138.00   0.50    0.11    --   55.60  65.00  36.00  248
 14  ω    -42.00  83.00   0.50    0.05    --    0.00  65.00  36.00  250
 15  ω     14.00 138.00   0.50    0.11    --   55.60  61.00 150.00  248
 16  ω     14.00 138.00   0.50    0.11    --   55.60  61.00 120.00  248
 17  ω     63.00 178.00   0.50    0.11    --  111.20  50.00 -60.00  230
 18  ω     10.00 178.00   0.50    0.11    --  111.20  12.00  90.00  336
 19  ω     88.00 178.00   0.50    0.11    --  111.20 111.00  90.00  180
 20  ω     88.00 178.00   0.50    0.11    --  111.20 111.00 150.00  180
 21  ω     80.00 135.00   0.50    0.11    --   55.60 125.00-120.00  110
 22  ω   -101.00 -40.00   0.50    0.05    --    0.00 178.00 -30.00  122
 23  ω    -42.00  26.00   0.50    0.11    --   55.60 -15.00  90.00  136
 24  ω     24.00  76.00   0.50    0.11    --  111.20 -63.00 150.00  104
 25  ω     24.00  76.00   0.50    0.11    --  111.20 -63.00 -60.00  104
 26  ω     23.00  80.00   0.50    0.11    --  111.20 -65.00 -98.00  114
 27  ω     24.00  76.00   0.50    0.11    --  111.20 -63.00-150.00  104
 28  ω     26.00  59.00   0.50    0.11    --  111.20 -50.00-150.00   66
 29  ω    -33.00  80.00   0.50    0.11    --   55.60 -65.00 -98.00  226
 30  ω    -88.00  42.00   0.50    0.05    --    0.00 -65.00 -98.00  260
 31  ω    -42.00  26.00   0.50    0.11    --   55.60 -15.00 -30.00  136
 32  ω     26.00  59.00   0.50    0.11    --  111.20 -50.00 -90.00   66
 33  ω     24.00  76.00   0.50    0.11    --  111.20 -63.00  60.00  104
 34  ω     26.00  59.00   0.50    0.11    --  111.20 -50.00  90.00   66
 35  ω     22.00 108.00   0.50    0.11    --  111.20-111.00  30.00  172
 36  ω     22.00 108.00   0.50    0.11    --  111.20-111.00-120.00  172
 37  ω     19.00 111.00   0.50    0.11    --   55.60-125.00-120.00  184
 38  ω     19.00 111.00   0.50    0.11    --   55.60-125.00 120.00  184
 39  ω    -76.00  27.00   0.50    0.11    --  -55.60  65.00  36.00  206
 40  ω    -22.00  27.00   0.50    0.11    --  -55.60  15.00-150.00   98
 41  ω    -33.00  27.00   0.50    0.11    --  -55.60  30.00-150.00  120
 42  ω    -76.00 -19.00   0.50    0.11    -- -102.00  65.00  36.00  114
 43  ω    -33.00  27.00   0.50    0.11    --  -55.60  30.00 150.00  120
 44  ω    -22.00  27.00   0.50    0.11    --  -55.60  15.00 150.00   98
 45  ω   -175.00 -19.00   0.50    0.11    -- -102.00 -25.00 120.00  312
 46  ω   -175.00 -54.00   0.50    0.11    -- -102.00 -77.00 150.00  242
 47  ω   -175.00 -60.00   0.50    0.11    -- -102.00 -65.00 -98.00  230
 48  ω   -175.00 -54.00   0.50    0.11    -- -102.00 -50.00-180.00  242
 49  ω   -144.00 -13.00   0.50    0.11    --  -55.60 -65.00 -98.00  262
 50  ω   -108.00 -23.00   0.50    0.11    -- -102.00 111.00  90.00  170
 51  ω   -108.00 -23.00   0.50    0.11    -- -102.00 111.00-180.00  170
 52  ω   -175.00 -54.00   0.50    0.11    -- -102.00 -50.00 -60.00  242
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0499559000
_diffrn_orient_matrix_UB_12      -0.0524545000
_diffrn_orient_matrix_UB_13      -0.0408247000
_diffrn_orient_matrix_UB_21      -0.0524571000
_diffrn_orient_matrix_UB_22      0.0315092000
_diffrn_orient_matrix_UB_23      0.0122183000
_diffrn_orient_matrix_UB_31      -0.0181224000
_diffrn_orient_matrix_UB_32      0.0534658000
_diffrn_orient_matrix_UB_33      -0.0472846000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7471
_reflns_number_total             10059
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.026
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         10059
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.1018
_refine_ls_restrained_S_all      1.223
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2772
_refine_ls_wR_factor_ref         0.3018
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O15-C45
 1.45 with sigma of 0.02
 H13-Al1
 2.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C45 \\sim O15: within 1.7A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 1.7A
C22 \\sim C23 \\sim C21 \\sim C24: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
Uanis(C21) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C45) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Riding coordinates:
 C3(H3A,H3B,H3C)
4.b Me refined with riding coordinates:
 C22(H22A,H22B,H22C)
4.c Aromatic/amide H refined with riding coordinates:
 O15(H15), C40(H40), C36(H36), C6(H6), C26(H26), C10(H10), C16(H16), C20(H20),
 C30(H30)
4.d Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C33(H33A,H33B,H33C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C41(H41A,H41B,H41C), C11(H11A,H11B,H11C), C21(H21A,H21B,H21C), C12(H12A,
 H12B,H12C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C13(H13A,H13B,H13C), C23(H23A,
 H23B,H23C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
S4 S 0.41538(5) 0.72320(4) 0.50558(4) 0.0465(3) Uani 1 1 d . . . . .
S3 S 0.33806(5) 0.46393(4) 0.54758(4) 0.0469(3) Uani 1 1 d . . . . .
S1 S 0.22509(8) 0.69336(6) 0.28780(5) 0.0678(4) Uani 1 1 d . . . . .
S2 S 0.14914(7) 0.43527(6) 0.33681(6) 0.0692(4) Uani 1 1 d . . . . .
Al2 Al 0.27191(6) 0.69452(5) 0.47612(5) 0.0405(3) Uani 1 1 d . . . . .
Al1 Al 0.16168(7) 0.56495(6) 0.40447(6) 0.0543(4) Uani 1 1 d D . . . .
O9 O 0.28055(15) 0.68838(13) 0.41333(12) 0.0493(7) Uani 1 1 d . . . . .
O6 O 0.28627(15) 0.49948(13) 0.55146(12) 0.0476(7) Uani 1 1 d . . . . .
O11 O 0.23935(16) 0.51616(14) 0.43245(13) 0.0535(8) Uani 1 1 d . . . . .
O5 O 0.37462(16) 0.41252(14) 0.58925(14) 0.0567(8) Uani 1 1 d . . . . .
O7 O 0.47404(16) 0.76337(15) 0.53174(15) 0.0587(8) Uani 1 1 d . . . . .
O10 O 0.16876(18) 0.59667(16) 0.34522(13) 0.0606(8) Uani 1 1 d . . . . .
O15 O 0.1570(2) 0.51945(18) 0.46709(16) 0.0693(9) Uani 1 1 d D U . . .
H15 H 0.188624 0.483594 0.484224 0.083 Uiso 1 1 calc R U . . .
O2 O 0.1808(2) 0.72853(16) 0.30174(14) 0.0676(9) Uani 1 1 d . . . . .
O16 O 0.07690(18) 0.5978(2) 0.38097(15) 0.0694(9) Uani 1 1 d . . . . .
O4 O 0.11656(19) 0.48026(19) 0.35949(16) 0.0703(10) Uani 1 1 d . . . . .
O1 O 0.2242(2) 0.71364(18) 0.23682(14) 0.0832(13) Uani 1 1 d . . . . .
O3 O 0.1116(2) 0.3782(2) 0.30212(19) 0.0924(14) Uani 1 1 d . . . . .
O12 O 0.31939(14) 0.61611(12) 0.50726(12) 0.0440(6) Uani 1 1 d . . . . .
O14 O 0.23339(14) 0.78266(12) 0.46001(10) 0.0418(6) Uani 1 1 d . . . . .
O8 O 0.36100(14) 0.75060(12) 0.51209(12) 0.0447(6) Uani 1 1 d . . . . .
N1 N -0.0161(3) 0.6557(4) 0.3441(2) 0.0933(17) Uani 1 1 d . . . . .
C38 C 0.3782(2) 0.59479(18) 0.52777(16) 0.0419(9) Uani 1 1 d . . . . .
C37 C 0.4309(2) 0.63749(18) 0.53254(17) 0.0431(9) Uani 1 1 d . . . . .
C40 C 0.4598(2) 0.50394(19) 0.57537(18) 0.0466(9) Uani 1 1 d . . . . .
H40 H 0.469246 0.456768 0.588441 0.056 Uiso 1 1 calc R U . . .
C36 C 0.4941(2) 0.61484(19) 0.55924(17) 0.0445(9) Uani 1 1 d . . . . .
H36 H 0.527348 0.645825 0.561939 0.053 Uiso 1 1 calc R U . . .
C39 C 0.3974(2) 0.52569(18) 0.55071(19) 0.0471(9) Uani 1 1 d . . . . .
C35 C 0.5109(2) 0.5479(2) 0.58243(17) 0.0459(9) Uani 1 1 d . . . . .
C9 C 0.3887(2) 0.71979(19) 0.4344(2) 0.0521(11) Uani 1 1 d . . . . .
C8 C 0.3232(2) 0.70353(19) 0.39776(18) 0.0490(10) Uani 1 1 d . . . . .
C28 C 0.2529(3) 0.4493(2) 0.4361(2) 0.0554(11) Uani 1 1 d . . . . .
C27 C 0.3037(2) 0.41839(19) 0.4839(2) 0.0520(10) Uani 1 1 d . . . . .
C7 C 0.3065(3) 0.7059(2) 0.3404(2) 0.0604(13) Uani 1 1 d . . . . .
C34 C 0.5816(2) 0.5225(2) 0.61424(18) 0.0487(10) Uani 1 1 d . . . . .
C46 C 0.2323(2) 0.8303(2) 0.41917(17) 0.0521(10) Uani 1 1 d . . . . .
H46A H 0.275785 0.849635 0.431601 0.078 Uiso 1 1 calc R U . . .
H46B H 0.201969 0.868932 0.413724 0.078 Uiso 1 1 calc R U . . .
H46C H 0.218223 0.805106 0.384232 0.078 Uiso 1 1 calc R U . . .
C6 C 0.3509(4) 0.7196(2) 0.3233(3) 0.0758(18) Uani 1 1 d . . . . .
H6 H 0.337207 0.718943 0.284803 0.091 Uiso 1 1 calc R U . . .
C15 C 0.2119(3) 0.4954(3) 0.2317(2) 0.0699(14) Uani 1 1 d . . . . .
C5 C 0.4149(4) 0.7346(2) 0.3592(3) 0.0773(19) Uani 1 1 d . . . . .
C33 C 0.6293(3) 0.5825(3) 0.6241(2) 0.0646(12) Uani 1 1 d . . . . .
H33A H 0.614681 0.610100 0.590114 0.097 Uiso 1 1 calc R U . . .
H33B H 0.672343 0.562807 0.634722 0.097 Uiso 1 1 calc R U . . .
H33C H 0.631660 0.612991 0.653724 0.097 Uiso 1 1 calc R U . . .
C14 C 0.2220(3) 0.4572(3) 0.1869(2) 0.0759(16) Uani 1 1 d . . . . .
C31 C 0.5920(3) 0.4642(3) 0.5806(2) 0.0695(14) Uani 1 1 d . . . . .
H31A H 0.560603 0.426191 0.573425 0.104 Uiso 1 1 calc R U . . .
H31B H 0.636067 0.445463 0.601498 0.104 Uiso 1 1 calc R U . . .
H31C H 0.585875 0.483627 0.545460 0.104 Uiso 1 1 calc R U . . .
C24 C 0.3100(4) 0.2269(2) 0.4405(3) 0.0847(18) Uani 1 1 d . U . . .
C42 C 0.0453(3) 0.6531(3) 0.3577(2) 0.0763(15) Uani 1 1 d . . . . .
C4 C 0.4655(4) 0.7519(3) 0.3397(3) 0.104(3) Uani 1 1 d . . . . .
C32 C 0.5939(3) 0.4924(3) 0.6692(2) 0.0736(15) Uani 1 1 d . . . . .
H32A H 0.588747 0.529590 0.691594 0.110 Uiso 1 1 calc R U . . .
H32B H 0.638053 0.473507 0.688666 0.110 Uiso 1 1 calc R U . . .
H32C H 0.562762 0.454439 0.663136 0.110 Uiso 1 1 calc R U . . .
C41 C 0.0771(3) 0.7153(4) 0.3454(3) 0.0854(18) Uani 1 1 d . . . . .
H41A H 0.049482 0.731354 0.307437 0.128 Uiso 1 1 calc R U . . .
H41B H 0.119410 0.700907 0.349688 0.128 Uiso 1 1 calc R U . . .
H41C H 0.082969 0.753763 0.371149 0.128 Uiso 1 1 calc R U . . .
C11 C 0.2705(3) 0.3922(4) 0.2157(3) 0.0895(18) Uani 1 1 d . U . . .
H11A H 0.315378 0.409022 0.232773 0.134 Uiso 1 1 calc R U . . .
H11B H 0.263946 0.356411 0.187828 0.134 Uiso 1 1 calc R U . . .
H11C H 0.261703 0.371473 0.244146 0.134 Uiso 1 1 calc R U . . .
C21 C 0.3594(4) 0.2229(3) 0.4238(5) 0.111(3) Uani 1 1 d . U . . .
H21A H 0.397572 0.249454 0.449949 0.166 Uiso 1 1 calc R U . . .
H21B H 0.342925 0.243012 0.386773 0.166 Uiso 1 1 calc R U . . .
H21C H 0.371352 0.173451 0.423407 0.166 Uiso 1 1 calc R U . . .
C12 C 0.2553(4) 0.4984(4) 0.1662(4) 0.106(2) Uani 1 1 d . U . . .
H12A H 0.233940 0.544362 0.154419 0.159 Uiso 1 1 calc R U . . .
H12B H 0.255175 0.474454 0.134563 0.159 Uiso 1 1 calc R U . . .
H12C H 0.300173 0.505309 0.195130 0.159 Uiso 1 1 calc R U . . .
C1 C 0.5194(5) 0.7023(4) 0.3642(5) 0.124(3) Uani 1 1 d . . . . .
H1A H 0.533320 0.697292 0.403740 0.186 Uiso 1 1 calc R U . . .
H1B H 0.555618 0.719897 0.359257 0.186 Uiso 1 1 calc R U . . .
H1C H 0.505511 0.656289 0.346102 0.186 Uiso 1 1 calc R U . . .
C2 C 0.4803(5) 0.8252(4) 0.3450(6) 0.167(6) Uani 1 1 d . . . . .
H2A H 0.468712 0.846185 0.371748 0.251 Uiso 1 1 calc R U . . .
H2B H 0.455465 0.848226 0.309074 0.251 Uiso 1 1 calc R U . . .
H2C H 0.526720 0.831673 0.357900 0.251 Uiso 1 1 calc R U . . .
C13 C 0.1570(5) 0.4250(6) 0.1449(4) 0.124(3) Uani 1 1 d . U . . .
H13A H 0.133476 0.408349 0.164097 0.186 Uiso 1 1 calc R U . . .
H13B H 0.164963 0.385273 0.126096 0.186 Uiso 1 1 calc R U . . .
H13C H 0.131123 0.460849 0.117619 0.186 Uiso 1 1 calc R U . . .
C23 C 0.3148(5) 0.1918(4) 0.4900(5) 0.124(3) Uani 1 1 d . U . . .
H23A H 0.304457 0.141626 0.482131 0.185 Uiso 1 1 calc R U . . .
H23B H 0.284189 0.213556 0.500307 0.185 Uiso 1 1 calc R U . . .
H23C H 0.359022 0.196801 0.520468 0.185 Uiso 1 1 calc R U . . .
C43 C -0.0470(4) 0.6017(8) 0.3538(4) 0.153(5) Uani 1 1 d . . . . .
H43A H -0.033520 0.599353 0.393366 0.230 Uiso 1 1 calc R U . . .
H43B H -0.035993 0.557343 0.341934 0.230 Uiso 1 1 calc R U . . .
H43C H -0.093975 0.609267 0.333081 0.230 Uiso 1 1 calc R U . . .
C44 C -0.0524(5) 0.7262(8) 0.3235(4) 0.156(5) Uani 1 1 d . . . . .
H44A H -0.046712 0.743737 0.292554 0.234 Uiso 1 1 calc R U . . .
H44B H -0.034893 0.760776 0.353629 0.234 Uiso 1 1 calc R U . . .
H44C H -0.098640 0.719080 0.311288 0.234 Uiso 1 1 calc R U . . .
C3 C 0.4310(5) 0.7412(6) 0.2745(4) 0.138(4) Uani 1 1 d . . . . .
H3A H 0.455461 0.747608 0.254188 0.208 Uiso 1 1 d R U . . .
H3B H 0.398661 0.778808 0.264478 0.208 Uiso 1 1 d R U . . .
H3C H 0.409191 0.695338 0.265158 0.208 Uiso 1 1 d R U . . .
C22 C 0.2474(6) 0.1837(4) 0.3900(6) 0.156(4) Uani 1 1 d . U . . .
H22A H 0.210697 0.183563 0.397778 0.234 Uiso 1 1 calc R U . . .
H22B H 0.234651 0.207298 0.354604 0.234 Uiso 1 1 calc R U . . .
H22C H 0.260229 0.135009 0.388068 0.234 Uiso 1 1 calc R U . . .
C26 C 0.3213(3) 0.3481(2) 0.4843(2) 0.0587(12) Uani 1 1 d . . . . .
H26 H 0.356771 0.330031 0.516782 0.070 Uiso 1 1 calc R U . . .
C18 C 0.1838(3) 0.5644(2) 0.31170(18) 0.0596(12) Uani 1 1 d . . . . .
C10 C 0.4329(3) 0.7348(2) 0.4159(2) 0.0658(14) Uani 1 1 d . . . . .
H10 H 0.476493 0.745437 0.442083 0.079 Uiso 1 1 calc R U . . .
C29 C 0.2171(3) 0.4026(2) 0.3923(2) 0.0639(13) Uani 1 1 d . . . . .
C25 C 0.2891(3) 0.3029(2) 0.4390(3) 0.0721(17) Uani 1 1 d . . . . .
C17 C 0.1759(3) 0.4920(2) 0.3008(2) 0.0645(13) Uani 1 1 d . . . . .
C16 C 0.1893(3) 0.4575(3) 0.26243(19) 0.0650(13) Uani 1 1 d . . . . .
H16 H 0.182900 0.407994 0.257317 0.078 Uiso 1 1 calc R U . . .
C19 C 0.2096(3) 0.6011(2) 0.2818(2) 0.0649(13) Uani 1 1 d . . . . .
C20 C 0.2229(3) 0.5662(3) 0.24283(19) 0.0669(14) Uani 1 1 d . . . . .
H20 H 0.240099 0.592796 0.223536 0.080 Uiso 1 1 calc R U . . .
C30 C 0.2361(3) 0.3314(2) 0.3939(3) 0.0696(15) Uani 1 1 d . . . . .
H30 H 0.211579 0.302220 0.362738 0.084 Uiso 1 1 calc R U . . .
O13 O 0.19538(15) 0.64351(13) 0.44582(12) 0.0471(7) Uani 1 1 d . . . . .
H13 H 0.160(2) 0.6633(18) 0.4524(18) 0.062(14) Uiso 1 1 d D . . . .
C45 C 0.1169(4) 0.5286(3) 0.4919(3) 0.0867(13) Uani 1 1 d D U . . .
H45A H 0.084582 0.490707 0.479930 0.130 Uiso 1 1 calc R U . . .
H45B H 0.094741 0.574251 0.480760 0.130 Uiso 1 1 calc R U . . .
H45C H 0.143345 0.527239 0.532155 0.130 Uiso 1 1 calc R U . . .


_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
S4 O7 1.431(3) . ?
S4 O8 1.464(3) . ?
S4 C37 1.751(4) . ?
S4 C9 1.749(5) . ?
S3 O6 1.436(3) . ?
S3 O5 1.437(3) . ?
S3 C39 1.789(4) . ?
S3 C27 1.768(5) . ?
S1 O2 1.430(4) . ?
S1 O1 1.444(3) . ?
S1 C7 1.781(6) . ?
S1 C19 1.778(5) . ?
S2 O4 1.467(4) . ?
S2 O3 1.434(4) . ?
S2 C29 1.716(6) . ?
S2 C17 1.767(5) . ?
Al2 Al2 2.913(2) 7_566 ?
Al2 O9 1.835(3) . ?
Al2 O12 1.810(3) . ?
Al2 O14 1.870(3) 7_566 ?
Al2 O14 1.851(3) . ?
Al2 O8 2.123(3) . ?
Al2 O13 1.851(3) . ?
Al1 O11 1.852(4) . ?
Al1 O10 1.817(3) . ?
Al1 O15 1.976(4) . ?
Al1 O16 1.880(4) . ?
Al1 O4 1.996(3) . ?
Al1 O13 1.812(3) . ?
O9 C8 1.293(5) . ?
O11 C28 1.299(5) . ?
O10 C18 1.288(5) . ?
O15 H15 0.9500 . ?
O15 C45 1.410(7) . ?
O16 C42 1.269(7) . ?
O12 C38 1.281(5) . ?
O14 C46 1.432(4) . ?
N1 C42 1.306(8) . ?
N1 C43 1.353(14) . ?
N1 C44 1.541(13) . ?
C38 C37 1.430(5) . ?
C38 C39 1.431(5) . ?
C37 C36 1.374(6) . ?
C40 H40 0.9500 . ?
C40 C39 1.351(6) . ?
C40 C35 1.396(6) . ?
C36 H36 0.9500 . ?
C36 C35 1.390(5) . ?
C35 C34 1.537(6) . ?
C9 C8 1.413(7) . ?
C9 C10 1.385(6) . ?
C8 C7 1.434(6) . ?
C28 C27 1.415(7) . ?
C28 C29 1.406(7) . ?
C27 C26 1.393(5) . ?
C7 C6 1.354(8) . ?
C34 C33 1.527(7) . ?
C34 C31 1.534(6) . ?
C34 C32 1.512(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.378(10) . ?
C15 C14 1.542(6) . ?
C15 C16 1.391(8) . ?
C15 C20 1.374(7) . ?
C5 C4 1.551(8) . ?
C5 C10 1.411(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C14 C11 1.607(9) . ?
C14 C12 1.404(10) . ?
C14 C13 1.535(11) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C24 C21 1.434(8) . ?
C24 C23 1.470(10) . ?
C24 C22 1.679(12) . ?
C24 C25 1.517(6) . ?
C42 C41 1.515(10) . ?
C4 C1 1.458(9) . ?
C4 C2 1.423(11) . ?
C4 C3 1.592(14) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C3 H3A 0.9794 . ?
C3 H3B 0.9801 . ?
C3 H3C 0.9802 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C25 1.401(8) . ?
C18 C17 1.399(6) . ?
C18 C19 1.413(7) . ?
C10 H10 0.9500 . ?
C29 C30 1.414(7) . ?
C25 C30 1.383(9) . ?
C17 C16 1.397(6) . ?
C16 H16 0.9500 . ?
C19 C20 1.415(6) . ?
C20 H20 0.9500 . ?
C30 H30 0.9500 . ?
O13 H13 1.00(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?

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 S4 O8 115.72(17) . . ?
O7 S4 C37 108.9(2) . . ?
O7 S4 C9 109.3(2) . . ?
O8 S4 C37 107.15(16) . . ?
O8 S4 C9 106.3(2) . . ?
C9 S4 C37 109.35(18) . . ?
O6 S3 O5 117.65(17) . . ?
O6 S3 C39 110.78(17) . . ?
O6 S3 C27 107.5(2) . . ?
O5 S3 C39 104.5(2) . . ?
O5 S3 C27 106.1(2) . . ?
C27 S3 C39 110.2(2) . . ?
O2 S1 O1 117.3(2) . . ?
O2 S1 C7 110.7(2) . . ?
O2 S1 C19 109.9(2) . . ?
O1 S1 C7 105.6(3) . . ?
O1 S1 C19 105.3(2) . . ?
C19 S1 C7 107.4(2) . . ?
O4 S2 C29 106.4(2) . . ?
O4 S2 C17 106.2(2) . . ?
O3 S2 O4 116.3(2) . . ?
O3 S2 C29 109.7(3) . . ?
O3 S2 C17 110.8(3) . . ?
C29 S2 C17 107.0(3) . . ?
O9 Al2 Al2 133.64(11) . 7_566 ?
O9 Al2 O14 95.24(12) . . ?
O9 Al2 O14 170.03(12) . 7_566 ?
O9 Al2 O8 86.95(13) . . ?
O9 Al2 O13 93.42(13) . . ?
O12 Al2 Al2 130.45(11) . 7_566 ?
O12 Al2 O9 94.32(13) . . ?
O12 Al2 O14 167.25(14) . . ?
O12 Al2 O14 92.61(12) . 7_566 ?
O12 Al2 O8 86.74(12) . . ?
O12 Al2 O13 91.75(13) . . ?
O14 Al2 Al2 38.22(8) 7_566 7_566 ?
O14 Al2 Al2 38.69(8) . 7_566 ?
O14 Al2 O14 76.91(12) . 7_566 ?
O14 Al2 O8 86.31(12) 7_566 . ?
O14 Al2 O8 85.38(12) . . ?
O14 Al2 O13 96.07(14) . . ?
O8 Al2 Al2 84.69(8) . 7_566 ?
O13 Al2 Al2 96.12(10) . 7_566 ?
O13 Al2 O14 93.52(13) . 7_566 ?
O13 Al2 O8 178.47(14) . . ?
O11 Al1 O15 82.56(16) . . ?
O11 Al1 O16 167.97(17) . . ?
O11 Al1 O4 89.01(15) . . ?
O10 Al1 O11 92.72(15) . . ?
O10 Al1 O15 173.24(15) . . ?
O10 Al1 O16 96.53(18) . . ?
O10 Al1 O4 87.57(16) . . ?
O15 Al1 O4 87.51(16) . . ?
O16 Al1 O15 87.53(18) . . ?
O16 Al1 O4 83.73(16) . . ?
O13 Al1 O11 95.76(14) . . ?
O13 Al1 O10 95.32(14) . . ?
O13 Al1 O15 90.00(14) . . ?
O13 Al1 O16 91.04(15) . . ?
O13 Al1 O4 174.30(16) . . ?
C8 O9 Al2 138.2(3) . . ?
C28 O11 Al1 132.5(3) . . ?
C18 O10 Al1 131.1(3) . . ?
Al1 O15 H15 113.0 . . ?
C45 O15 Al1 133.9(4) . . ?
C45 O15 H15 113.0 . . ?
C42 O16 Al1 135.7(4) . . ?
S2 O4 Al1 120.1(2) . . ?
C38 O12 Al2 139.3(2) . . ?
Al2 O14 Al2 103.10(12) . 7_566 ?
C46 O14 Al2 125.7(2) . . ?
C46 O14 Al2 127.3(2) . 7_566 ?
S4 O8 Al2 119.08(15) . . ?
C42 N1 C43 122.4(7) . . ?
C42 N1 C44 118.6(8) . . ?
C43 N1 C44 118.4(8) . . ?
O12 C38 C37 124.3(3) . . ?
O12 C38 C39 122.1(3) . . ?
C37 C38 C39 113.6(4) . . ?
C38 C37 S4 119.4(3) . . ?
C36 C37 S4 118.1(3) . . ?
C36 C37 C38 122.5(3) . . ?
C39 C40 H40 118.6 . . ?
C39 C40 C35 122.7(4) . . ?
C35 C40 H40 118.6 . . ?
C37 C36 H36 119.0 . . ?
C37 C36 C35 122.0(4) . . ?
C35 C36 H36 119.0 . . ?
C38 C39 S3 120.2(3) . . ?
C40 C39 S3 117.1(3) . . ?
C40 C39 C38 122.7(4) . . ?
C40 C35 C34 120.9(3) . . ?
C36 C35 C40 116.3(4) . . ?
C36 C35 C34 122.8(4) . . ?
C8 C9 S4 119.8(3) . . ?
C10 C9 S4 118.1(4) . . ?
C10 C9 C8 122.1(5) . . ?
O9 C8 C9 124.1(4) . . ?
O9 C8 C7 121.4(5) . . ?
C9 C8 C7 114.5(4) . . ?
O11 C28 C27 122.9(4) . . ?
O11 C28 C29 121.6(5) . . ?
C29 C28 C27 115.5(4) . . ?
C28 C27 S3 120.3(3) . . ?
C26 C27 S3 117.7(4) . . ?
C26 C27 C28 121.2(4) . . ?
C8 C7 S1 121.1(4) . . ?
C6 C7 S1 116.5(4) . . ?
C6 C7 C8 122.3(6) . . ?
C33 C34 C35 111.6(3) . . ?
C33 C34 C31 109.3(4) . . ?
C31 C34 C35 108.6(4) . . ?
C32 C34 C35 109.3(4) . . ?
C32 C34 C33 109.2(4) . . ?
C32 C34 C31 108.7(4) . . ?
O14 C46 H46A 109.5 . . ?
O14 C46 H46B 109.5 . . ?
O14 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C7 C6 H6 118.5 . . ?
C7 C6 C5 123.1(5) . . ?
C5 C6 H6 118.5 . . ?
C16 C15 C14 119.4(5) . . ?
C20 C15 C14 123.6(5) . . ?
C20 C15 C16 117.1(4) . . ?
C6 C5 C4 123.3(6) . . ?
C6 C5 C10 116.4(5) . . ?
C10 C5 C4 120.3(7) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C15 C14 C11 107.9(5) . . ?
C12 C14 C15 112.9(6) . . ?
C12 C14 C11 103.2(6) . . ?
C12 C14 C13 117.4(7) . . ?
C13 C14 C15 108.3(6) . . ?
C13 C14 C11 106.5(6) . . ?
C34 C31 H31A 109.5 . . ?
C34 C31 H31B 109.5 . . ?
C34 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C21 C24 C23 123.6(7) . . ?
C21 C24 C22 103.3(7) . . ?
C21 C24 C25 109.9(4) . . ?
C23 C24 C22 101.4(7) . . ?
C23 C24 C25 109.7(5) . . ?
C25 C24 C22 107.3(6) . . ?
O16 C42 N1 118.4(6) . . ?
O16 C42 C41 121.7(6) . . ?
N1 C42 C41 119.9(6) . . ?
C5 C4 C3 107.4(7) . . ?
C1 C4 C5 110.0(4) . . ?
C1 C4 C3 107.7(7) . . ?
C2 C4 C5 111.1(6) . . ?
C2 C4 C1 117.9(9) . . ?
C2 C4 C3 102.0(8) . . ?
C34 C32 H32A 109.5 . . ?
C34 C32 H32B 109.5 . . ?
C34 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C14 C11 H11A 109.5 . . ?
C14 C11 H11B 109.5 . . ?
C14 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C24 C21 H21A 109.5 . . ?
C24 C21 H21B 109.5 . . ?
C24 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C12 H12A 109.5 . . ?
C14 C12 H12B 109.5 . . ?
C14 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C43 H43A 109.5 . . ?
N1 C43 H43B 109.5 . . ?
N1 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N1 C44 H44A 109.5 . . ?
N1 C44 H44B 109.5 . . ?
N1 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C4 C3 H3A 120.4 . . ?
C4 C3 H3B 97.8 . . ?
C4 C3 H3C 109.3 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C24 C22 H22A 109.5 . . ?
C24 C22 H22B 109.5 . . ?
C24 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27 C26 H26 118.5 . . ?
C27 C26 C25 123.1(5) . . ?
C25 C26 H26 118.5 . . ?
O10 C18 C17 124.5(5) . . ?
O10 C18 C19 121.3(4) . . ?
C17 C18 C19 114.2(4) . . ?
C9 C10 C5 121.5(6) . . ?
C9 C10 H10 119.2 . . ?
C5 C10 H10 119.2 . . ?
C28 C29 S2 117.3(4) . . ?
C28 C29 C30 121.6(6) . . ?
C30 C29 S2 121.1(4) . . ?
C26 C25 C24 121.8(6) . . ?
C30 C25 C24 122.5(5) . . ?
C30 C25 C26 115.7(4) . . ?
C18 C17 S2 121.5(3) . . ?
C16 C17 S2 113.9(4) . . ?
C16 C17 C18 124.5(5) . . ?
C15 C16 C17 120.2(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C19 S1 123.8(3) . . ?
C18 C19 C20 121.2(4) . . ?
C20 C19 S1 114.9(4) . . ?
C15 C20 C19 122.7(5) . . ?
C15 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C29 C30 H30 118.8 . . ?
C25 C30 C29 122.4(5) . . ?
C25 C30 H30 118.8 . . ?
Al2 O13 H13 115(2) . . ?
Al1 O13 Al2 138.80(17) . . ?
Al1 O13 H13 106(2) . . ?
O15 C45 H45A 109.5 . . ?
O15 C45 H45B 109.5 . . ?
O15 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
S4 C37 C36 C35 179.3(3) . . . . ?
S4 C9 C8 O9 -2.3(5) . . . . ?
S4 C9 C8 C7 177.0(3) . . . . ?
S4 C9 C10 C5 -178.7(3) . . . . ?
S3 C27 C26 C25 168.1(3) . . . . ?
S1 C7 C6 C5 176.0(4) . . . . ?
S1 C19 C20 C15 -178.0(5) . . . . ?
S2 C29 C30 C25 -177.3(4) . . . . ?
S2 C17 C16 C15 -178.8(5) . . . . ?
Al2 Al2 O9 C8 86.2(4) 7_566 . . . ?
Al2 Al2 O12 C38 -98.4(4) 7_566 . . . ?
Al2 Al2 O14 C46 158.9(4) 7_566 . . . ?
Al2 Al2 O13 Al1 178.0(2) 7_566 . . . ?
Al2 O9 C8 C9 14.0(6) . . . . ?
Al2 O9 C8 C7 -165.2(3) . . . . ?
Al2 O12 C38 C37 1.4(6) . . . . ?
Al2 O12 C38 C39 178.3(3) . . . . ?
Al1 O11 C28 C27 -137.1(4) . . . . ?
Al1 O11 C28 C29 42.3(6) . . . . ?
Al1 O10 C18 C17 24.7(8) . . . . ?
Al1 O10 C18 C19 -156.2(4) . . . . ?
Al1 O16 C42 N1 175.6(4) . . . . ?
Al1 O16 C42 C41 -4.2(8) . . . . ?
O9 Al2 O12 C38 68.4(4) . . . . ?
O9 Al2 O14 Al2 -173.78(15) . . . 7_566 ?
O9 Al2 O14 C46 -14.9(3) . . . . ?
O9 Al2 O13 Al1 43.4(3) . . . . ?
O9 C8 C7 S1 3.9(5) . . . . ?
O9 C8 C7 C6 -178.1(4) . . . . ?
O6 S3 C39 C38 -33.2(4) . . . . ?
O6 S3 C39 C40 146.7(3) . . . . ?
O6 S3 C27 C28 38.5(4) . . . . ?
O6 S3 C27 C26 -132.1(3) . . . . ?
O11 Al1 O10 C18 46.2(5) . . . . ?
O11 Al1 O13 Al2 32.5(3) . . . . ?
O11 C28 C27 S3 16.7(6) . . . . ?
O11 C28 C27 C26 -173.1(4) . . . . ?
O11 C28 C29 S2 -7.0(6) . . . . ?
O11 C28 C29 C30 173.0(4) . . . . ?
O5 S3 C39 C38 -160.9(3) . . . . ?
O5 S3 C39 C40 19.1(4) . . . . ?
O5 S3 C27 C28 165.1(3) . . . . ?
O5 S3 C27 C26 -5.4(4) . . . . ?
O7 S4 O8 Al2 -179.07(18) . . . . ?
O7 S4 C37 C38 159.1(3) . . . . ?
O7 S4 C37 C36 -18.8(4) . . . . ?
O7 S4 C9 C8 -159.9(3) . . . . ?
O7 S4 C9 C10 18.8(4) . . . . ?
O10 Al1 O11 C28 -108.7(4) . . . . ?
O10 Al1 O16 C42 -40.4(5) . . . . ?
O10 Al1 O13 Al2 -60.7(3) . . . . ?
O10 C18 C17 S2 -4.9(8) . . . . ?
O10 C18 C17 C16 176.8(5) . . . . ?
O10 C18 C19 S1 1.1(8) . . . . ?
O10 C18 C19 C20 -176.6(5) . . . . ?
O15 Al1 O11 C28 66.4(4) . . . . ?
O15 Al1 O16 C42 145.0(5) . . . . ?
O15 Al1 O13 Al2 115.1(3) . . . . ?
O2 S1 C7 C8 40.4(4) . . . . ?
O2 S1 C7 C6 -137.7(3) . . . . ?
O2 S1 C19 C18 -29.4(5) . . . . ?
O2 S1 C19 C20 148.4(4) . . . . ?
O16 Al1 O11 C28 31.6(10) . . . . ?
O16 Al1 O10 C18 -126.1(5) . . . . ?
O16 Al1 O13 Al2 -157.4(3) . . . . ?
O4 S2 C29 C28 -41.4(4) . . . . ?
O4 S2 C29 C30 138.6(4) . . . . ?
O4 S2 C17 C18 20.8(6) . . . . ?
O4 S2 C17 C16 -160.7(4) . . . . ?
O4 Al1 O11 C28 -21.2(4) . . . . ?
O4 Al1 O10 C18 -42.7(5) . . . . ?
O4 Al1 O16 C42 -127.2(5) . . . . ?
O1 S1 C7 C8 168.3(3) . . . . ?
O1 S1 C7 C6 -9.8(4) . . . . ?
O1 S1 C19 C18 -156.6(5) . . . . ?
O1 S1 C19 C20 21.2(5) . . . . ?
O3 S2 O4 Al1 -176.2(3) . . . . ?
O3 S2 C29 C28 -167.9(4) . . . . ?
O3 S2 C29 C30 12.1(5) . . . . ?
O3 S2 C17 C18 147.9(5) . . . . ?
O3 S2 C17 C16 -33.6(6) . . . . ?
O12 Al2 O9 C8 -80.0(4) . . . . ?
O12 Al2 O14 Al2 -35.3(7) . . . 7_566 ?
O12 Al2 O14 C46 123.5(6) . . . . ?
O12 Al2 O13 Al1 -51.0(3) . . . . ?
O12 C38 C37 S4 -3.8(5) . . . . ?
O12 C38 C37 C36 174.0(4) . . . . ?
O12 C38 C39 S3 3.9(5) . . . . ?
O12 C38 C39 C40 -176.0(4) . . . . ?
O14 Al2 O9 C8 91.6(4) . . . . ?
O14 Al2 O12 C38 -104.4(4) 7_566 . . . ?
O14 Al2 O12 C38 -70.1(8) . . . . ?
O14 Al2 O14 Al2 0.000(0) 7_566 . . 7_566 ?
O14 Al2 O14 C46 158.9(4) 7_566 . . . ?
O14 Al2 O13 Al1 -143.7(3) 7_566 . . . ?
O14 Al2 O13 Al1 139.1(3) . . . . ?
O8 S4 C37 C38 33.2(4) . . . . ?
O8 S4 C37 C36 -144.7(3) . . . . ?
O8 S4 C9 C8 -34.4(3) . . . . ?
O8 S4 C9 C10 144.3(3) . . . . ?
O8 Al2 O9 C8 6.5(4) . . . . ?
O8 Al2 O12 C38 -18.3(4) . . . . ?
O8 Al2 O14 Al2 -87.28(14) . . . 7_566 ?
O8 Al2 O14 C46 71.6(3) . . . . ?
C38 C37 C36 C35 1.5(6) . . . . ?
C37 S4 O8 Al2 -57.4(2) . . . . ?
C37 S4 C9 C8 81.0(3) . . . . ?
C37 S4 C9 C10 -100.3(3) . . . . ?
C37 C38 C39 S3 -178.9(3) . . . . ?
C37 C38 C39 C40 1.2(6) . . . . ?
C37 C36 C35 C40 2.3(6) . . . . ?
C37 C36 C35 C34 -177.8(4) . . . . ?
C40 C35 C34 C33 -171.6(4) . . . . ?
C40 C35 C34 C31 67.8(5) . . . . ?
C40 C35 C34 C32 -50.7(5) . . . . ?
C36 C35 C34 C33 8.4(6) . . . . ?
C36 C35 C34 C31 -112.2(5) . . . . ?
C36 C35 C34 C32 129.4(4) . . . . ?
C39 S3 C27 C28 -82.3(4) . . . . ?
C39 S3 C27 C26 107.1(3) . . . . ?
C39 C38 C37 S4 179.1(3) . . . . ?
C39 C38 C37 C36 -3.1(5) . . . . ?
C39 C40 C35 C36 -4.3(6) . . . . ?
C39 C40 C35 C34 175.8(4) . . . . ?
C35 C40 C39 S3 -177.4(3) . . . . ?
C35 C40 C39 C38 2.5(7) . . . . ?
C9 S4 O8 Al2 59.5(2) . . . . ?
C9 S4 C37 C38 -81.5(3) . . . . ?
C9 S4 C37 C36 100.6(4) . . . . ?
C9 C8 C7 S1 -175.3(3) . . . . ?
C9 C8 C7 C6 2.7(5) . . . . ?
C8 C9 C10 C5 0.0(6) . . . . ?
C8 C7 C6 C5 -2.1(7) . . . . ?
C28 C27 C26 C25 -2.4(6) . . . . ?
C28 C29 C30 C25 2.7(7) . . . . ?
C27 S3 C39 C38 85.5(4) . . . . ?
C27 S3 C39 C40 -94.5(4) . . . . ?
C27 C28 C29 S2 172.4(3) . . . . ?
C27 C28 C29 C30 -7.6(6) . . . . ?
C27 C26 C25 C24 179.2(4) . . . . ?
C27 C26 C25 C30 -2.8(6) . . . . ?
C7 S1 C19 C18 91.2(5) . . . . ?
C7 S1 C19 C20 -91.0(4) . . . . ?
C7 C6 C5 C4 -178.7(4) . . . . ?
C7 C6 C5 C10 0.2(7) . . . . ?
C6 C5 C4 C1 -122.3(8) . . . . ?
C6 C5 C4 C2 105.3(9) . . . . ?
C6 C5 C4 C3 -5.4(7) . . . . ?
C6 C5 C10 C9 0.8(6) . . . . ?
C14 C15 C16 C17 -175.9(5) . . . . ?
C14 C15 C20 C19 176.1(5) . . . . ?
C24 C25 C30 C29 -179.3(4) . . . . ?
C4 C5 C10 C9 179.8(4) . . . . ?
C21 C24 C25 C26 -87.2(8) . . . . ?
C21 C24 C25 C30 94.9(8) . . . . ?
C23 C24 C25 C26 51.7(8) . . . . ?
C23 C24 C25 C30 -126.1(7) . . . . ?
C43 N1 C42 O16 -0.1(10) . . . . ?
C43 N1 C42 C41 179.7(7) . . . . ?
C44 N1 C42 O16 171.3(6) . . . . ?
C44 N1 C42 C41 -8.8(8) . . . . ?
C22 C24 C25 C26 161.1(6) . . . . ?
C22 C24 C25 C30 -16.8(7) . . . . ?
C26 C25 C30 C29 2.7(7) . . . . ?
C18 C17 C16 C15 -0.4(9) . . . . ?
C18 C19 C20 C15 -0.1(9) . . . . ?
C10 C9 C8 O9 179.1(3) . . . . ?
C10 C9 C8 C7 -1.7(5) . . . . ?
C10 C5 C4 C1 58.8(9) . . . . ?
C10 C5 C4 C2 -73.6(8) . . . . ?
C10 C5 C4 C3 175.7(5) . . . . ?
C29 S2 O4 Al1 61.4(3) . . . . ?
C29 S2 C17 C18 -92.6(5) . . . . ?
C29 S2 C17 C16 85.9(5) . . . . ?
C29 C28 C27 S3 -162.8(3) . . . . ?
C29 C28 C27 C26 7.4(6) . . . . ?
C17 S2 O4 Al1 -52.4(3) . . . . ?
C17 S2 C29 C28 71.9(4) . . . . ?
C17 S2 C29 C30 -108.1(4) . . . . ?
C17 C18 C19 S1 -179.7(4) . . . . ?
C17 C18 C19 C20 2.6(8) . . . . ?
C16 C15 C14 C11 -56.2(7) . . . . ?
C16 C15 C14 C12 -169.5(6) . . . . ?
C16 C15 C14 C13 58.7(8) . . . . ?
C16 C15 C20 C19 -2.7(9) . . . . ?
C19 S1 C7 C8 -79.7(3) . . . . ?
C19 S1 C7 C6 102.2(4) . . . . ?
C19 C18 C17 S2 176.0(4) . . . . ?
C19 C18 C17 C16 -2.4(8) . . . . ?
C20 C15 C14 C11 125.1(6) . . . . ?
C20 C15 C14 C12 11.7(9) . . . . ?
C20 C15 C14 C13 -120.1(7) . . . . ?
C20 C15 C16 C17 2.9(9) . . . . ?
O13 Al2 O9 C8 -172.0(4) . . . . ?
O13 Al2 O12 C38 162.0(4) . . . . ?
O13 Al2 O14 Al2 92.21(15) . . . 7_566 ?
O13 Al2 O14 C46 -108.9(3) . . . . ?
O13 Al1 O11 C28 155.6(4) . . . . ?
O13 Al1 O10 C18 142.3(5) . . . . ?
O13 Al1 O16 C42 55.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.852
_oxdiff_exptl_absorpt_empirical_full_min 0.383
####################################################################### 
# 
# 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_Al4-DMA
_database_code_depnum_ccdc_archive 'CCDC 2363147'
loop_
_audit_author_name
_audit_author_address
'Xiao-Yu Li'
;Qingdao University
China
;
_audit_update_record             
;
2024-07-12 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_audit_creation_date             2024-03-22
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C90 H101.086 Al4 N4 O32 S8, 4(C4 H9 N O), 2[], 2[]'
_chemical_formula_sum            'C96 H128 Al4 N4 O32 S8'
_chemical_formula_weight         2214.42
_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 0.0181 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'
S S 0.3331 0.5567 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.3971(2)
_cell_length_b                   23.9137(2)
_cell_length_c                   17.5318(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.7090(10)
_cell_angle_gamma                90
_cell_volume                     6411.03(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    58527
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.5030
_cell_measurement_theta_min      3.1320
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.920
_exptl_absorpt_coefficient_mu    2.114
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1183
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            108525
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.714
_diffrn_reflns_theta_min         3.140
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     63.00 178.00   0.50    0.26    --  111.20  77.00  90.00  230
  2  ω     63.00 178.00   0.50    0.26    --  111.20  77.00 -30.00  230
  3  ω     63.00 178.00   0.50    0.26    --  111.20  77.00-120.00  230
  4  ω      8.00 138.00   0.50    0.26    --   55.60  77.00  30.00  260
  5  ω      8.00 138.00   0.50    0.26    --   55.60  77.00 -60.00  260
  6  ω     14.00 132.00   0.50    0.26    --   55.60  61.00 -90.00  236
  7  ω      8.00 138.00   0.50    0.26    --   55.60  77.00-180.00  260
  8  ω    -48.00  83.00   0.50    0.07    --    0.00  77.00-120.00  262
  9  ω    -43.00  83.00   0.50    0.07    --    0.00  57.00 150.00  252
 10  ω     10.00 178.00   0.50    0.26    --  111.20  12.00 120.00  336
 11  ω      9.00 178.00   0.50    0.26    --  111.20   0.00  90.00  338
 12  ω      9.00 178.00   0.50    0.26    --  111.20   0.00  90.00  338
 13  ω     24.00  76.00   0.50    0.26    --  111.20 -63.00  90.00  104
 14  ω     26.00  59.00   0.50    0.26    --  111.20 -50.00 120.00   66
 15  ω     24.00  76.00   0.50    0.26    --  111.20 -63.00  60.00  104
 16  ω     24.00  76.00   0.50    0.26    --  111.20 -63.00 -30.00  104
 17  ω     24.00  76.00   0.50    0.26    --  111.20 -63.00 -60.00  104
 18  ω     26.00  59.00   0.50    0.26    --  111.20 -50.00-180.00   66
 19  ω     26.00  59.00   0.50    0.26    --  111.20 -50.00 -60.00   66
 20  ω     26.00  59.00   0.50    0.26    --  111.20 -50.00 -30.00   66
 21  ω     26.00  59.00   0.50    0.26    --  111.20 -50.00  30.00   66
 22  ω     26.00  59.00   0.50    0.26    --  111.20 -50.00 150.00   66
 23  ω    -42.00  26.00   0.50    0.26    --   55.60 -15.00   0.00  136
 24  ω     18.00 111.00   0.50    0.26    --   55.60-125.00-150.00  186
 25  ω     22.00 108.00   0.50    0.26    --  111.20-111.00 -90.00  172
 26  ω     22.00 108.00   0.50    0.26    --  111.20-111.00 -60.00  172
 27  ω     14.00 105.00   0.50    0.26    --  111.20 -91.00-120.00  182
 28  ω     22.00 108.00   0.50    0.26    --  111.20-111.00 -30.00  172
 29  ω     14.00 105.00   0.50    0.26    --  111.20 -91.00 -60.00  182
 30  ω     14.00 105.00   0.50    0.26    --  111.20 -90.00-169.00  182
 31  ω    -37.00 105.00   0.50    0.26    --   55.60 -90.00-169.00  284
 32  ω     14.00 105.00   0.50    0.26    --  111.20 -91.00 150.00  182
 33  ω     22.00 108.00   0.50    0.26    --  111.20-111.00 150.00  172
 34  ω     22.00 108.00   0.50    0.26    --  111.20-111.00  30.00  172
 35  ω     85.00 137.00   0.50    0.26    --   55.60  90.00 -55.00  104
 36  ω     87.00 178.00   0.50    0.26    --  111.20 111.00  30.00  182
 37  ω     84.00 178.00   0.50    0.26    --  111.20  90.00 -55.00  188
 38  ω     47.00 146.00   0.50    0.26    --  111.20 178.00-120.00  198
 39  ω     79.00 135.00   0.50    0.26    --   55.60 125.00 -30.00  112
 40  ω    -55.00  42.00   0.50    0.07    --    0.00  90.00 -55.00  194
 41  ω   -101.00 -40.00   0.50    0.07    --    0.00 178.00-120.00  122
 42  ω    -49.00  27.00   0.50    0.26    --  -55.60  45.00 -30.00  152
 43  ω    -33.00  27.00   0.50    0.26    --  -55.60  30.00 -60.00  120
 44  ω    -22.00  27.00   0.50    0.26    --  -55.60  15.00 -90.00   98
 45  ω    -22.00  27.00   0.50    0.26    --  -55.60  15.00-120.00   98
 46  ω   -101.00 -40.00   0.50    0.07    --    0.00 178.00 120.00  122
 47  ω   -104.00 -19.00   0.50    0.26    -- -102.00  77.00 120.00  170
 48  ω    -55.00 -19.00   0.50    0.26    -- -102.00  50.00 120.00   72
 49  ω    -22.00  27.00   0.50    0.26    --  -55.60  15.00 150.00   98
 50  ω    -22.00  27.00   0.50    0.26    --  -55.60  15.00 120.00   98
 51  ω    -22.00  27.00   0.50    0.26    --  -55.60  15.00 -30.00   98
 52  ω    -22.00  27.00   0.50    0.26    --  -55.60  15.00 -60.00   98
 53  ω   -106.00 -19.00   0.50    0.26    -- -102.00  90.00 -55.00  174
 54  ω   -150.00 -40.00   0.50    0.26    -- -102.00 178.00-150.00  220
 55  ω   -105.00  27.00   0.50    0.26    --  -55.60  90.00 -55.00  264
 56  ω   -142.00 -15.00   0.50    0.26    --  -55.60 -61.00  30.00  254
 57  ω   -175.00 -82.00   0.50    0.26    -- -102.00-111.00 120.00  186
 58  ω   -175.00 -54.00   0.50    0.26    -- -102.00 -50.00  90.00  242
 59  ω   -175.00 -80.00   0.50    0.26    -- -102.00 -90.00-169.00  190
 60  ω   -153.00 -81.00   0.50    0.26    --  -55.60 -90.00-169.00  144
 61  ω   -141.00 -74.00   0.50    0.26    --  -55.60-125.00-150.00  134
 62  ω   -103.00 -42.00   0.50    0.07    --    0.00-178.00 -30.00  122
 63  ω   -103.00 -42.00   0.50    0.07    --    0.00-178.00 -90.00  122
 64  ω    -36.00  54.00   0.50    0.07    --    0.00 -90.00-169.00  180
 65  ω    -18.00  58.00   0.50    0.07    --    0.00 -99.00  90.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0805181000
_diffrn_orient_matrix_UB_12      -0.0228305000
_diffrn_orient_matrix_UB_13      -0.0344270000
_diffrn_orient_matrix_UB_21      -0.0048153000
_diffrn_orient_matrix_UB_22      -0.0543310000
_diffrn_orient_matrix_UB_23      0.0465100000
_diffrn_orient_matrix_UB_31      -0.0604295000
_diffrn_orient_matrix_UB_32      -0.0260648000
_diffrn_orient_matrix_UB_33      -0.0668562000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9721
_reflns_number_total             12005
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.777
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         12005
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.1025
_refine_ls_restrained_S_all      1.079
_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)+(0.1401P)²+21.3626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2682
_refine_ls_wR_factor_ref         0.2838
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C11-C12
 2.35 with sigma of 0.02
 C13-C11
 2.25 with sigma of 0.02
 C14-C11
 1.52 with sigma of 0.02
 C13-C12
 2.35 with sigma of 0.02
 C14-C12
 1.52 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C32) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C33) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O13) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Riding coordinates:
 C12(H12a,H12b,H12c)
4.b Aromatic/amide H refined with riding coordinates:
 O13(H13), O14(H14), C6(H6), C10(H10), C16(H16), C20(H20), C26(H26), C30(H30),
 C36(H36), C40(H40)
4.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C2(H2a,H2b,H2c), C3(H3a,H3b,H3c), C11(H11a,H11b,H11c),
 C13(H13a,H13b,H13c), C21(H21a,H21b,H21c), C22(H22a,H22b,H22c), C23(H23a,H23b,
 H23c), C31(H31a,H31b,H31c), C32(H32a,H32b,H32c), C33(H33a,H33b,H33c), C41(H41a,
 H41b,H41c), C43(H43a,H43b,H43c), C44(H44a,H44b,H44c), C46(H46a,H46b,H46c),
 C47(H47a,H47b,H47c), C48(H48a,H48b,H48c)
;
_atom_sites_solution_hydrogens   mixed
_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
S1 S 0.75664(9) 0.66246(5) 0.27418(8) 0.0519(4) Uani 1 1 d . . . . .
S2 S 0.82237(8) 0.53245(5) 0.02337(7) 0.0435(3) Uani 1 1 d . . . . .
S3 S 0.60253(7) 0.37110(4) 0.10507(9) 0.0496(4) Uani 1 1 d . . . . .
S4 S 0.51325(8) 0.50993(4) 0.33929(11) 0.0571(4) Uani 1 1 d . . . . .
Al1 Al 0.60819(10) 0.62411(5) 0.15701(11) 0.0503(4) Uani 1 1 d . . . . .
Al2 Al 0.54956(9) 0.49762(5) 0.07538(11) 0.0514(5) Uani 1 1 d . . . . .
O1 O 0.6309(2) 0.57314(12) 0.2375(2) 0.0486(9) Uani 1 1 d . . . . .
O2 O 0.7107(2) 0.60904(12) 0.1160(2) 0.0449(8) Uani 1 1 d . . . . .
O3 O 0.6689(2) 0.48533(12) 0.1001(2) 0.0463(9) Uani 1 1 d . . . . .
O4 O 0.5236(2) 0.47729(12) 0.1696(3) 0.0527(10) Uani 1 1 d . . . . .
O5 O 0.6819(3) 0.68180(13) 0.2211(2) 0.0548(10) Uani 1 1 d . . . . .
O6 O 0.8096(3) 0.70501(17) 0.3140(2) 0.0653(12) Uani 1 1 d . . . . .
O7 O 0.7451(2) 0.55641(13) -0.0183(2) 0.0496(9) Uani 1 1 d . . . . .
O8 O 0.9019(2) 0.53215(15) -0.0130(2) 0.0504(9) Uani 1 1 d . . . . .
O9 O 0.5377(2) 0.40524(12) 0.0584(3) 0.0596(12) Uani 1 1 d . . . . .
O10 O 0.5925(2) 0.31154(12) 0.0979(3) 0.0543(10) Uani 1 1 d . . . . .
O11 O 0.4517(2) 0.53715(14) 0.2835(3) 0.0662(13) Uani 1 1 d . . . . .
O12 O 0.4827(3) 0.49202(14) 0.4096(3) 0.0663(13) Uani 1 1 d . . . . .
O13 O 0.5651(2) 0.50311(14) -0.0282(2) 0.0436(7) Uani 1 1 d . U . . .
H13 H 0.617953 0.505628 -0.050969 0.052 Uiso 1 1 calc R U . . .
O14 O 0.5488(2) 0.57319(12) 0.0936(3) 0.0560(11) Uani 1 1 d . . . . .
H14 H 0.504369 0.591007 0.060059 0.067 Uiso 1 1 calc R U . . .
O15 O 0.5778(3) 0.68273(13) 0.0877(3) 0.0589(11) Uani 1 1 d . . . . .
O16 O 0.5142(3) 0.65131(14) 0.2077(3) 0.0676(13) Uani 1 1 d . . . . .
N1 N 0.5506(4) 0.75537(17) 0.0108(4) 0.0716(18) Uani 1 1 d . . . . .
N2 N 0.4005(3) 0.65850(19) 0.2734(5) 0.083(2) Uani 1 1 d . . . . .
C1 C 0.7411(4) 0.5443(3) 0.5959(4) 0.0661(17) Uani 1 1 d . . . . .
H1A H 0.688541 0.521060 0.586079 0.099 Uiso 1 1 calc R U . . .
H1B H 0.756880 0.548325 0.651368 0.099 Uiso 1 1 calc R U . . .
H1C H 0.789371 0.526573 0.573160 0.099 Uiso 1 1 calc R U . . .
C2 C 0.6472(4) 0.6296(2) 0.5943(4) 0.0647(16) Uani 1 1 d . U . . .
H2A H 0.635453 0.666684 0.571668 0.097 Uiso 1 1 calc R U . . .
H2B H 0.662363 0.633285 0.649967 0.097 Uiso 1 1 calc R U . . .
H2C H 0.594915 0.606164 0.583862 0.097 Uiso 1 1 calc R U . . .
C3 C 0.8043(4) 0.6393(3) 0.5786(4) 0.0641(16) Uani 1 1 d . . . . .
H3A H 0.816019 0.643957 0.634422 0.096 Uiso 1 1 calc R U . . .
H3B H 0.794309 0.676041 0.554358 0.096 Uiso 1 1 calc R U . . .
H3C H 0.854626 0.621360 0.559336 0.096 Uiso 1 1 calc R U . . .
C4 C 0.7228(4) 0.6027(2) 0.5595(4) 0.0520(13) Uani 1 1 d . . . . .
C5 C 0.6983(3) 0.5968(2) 0.4731(4) 0.0500(12) Uani 1 1 d . . . . .
C6 C 0.6297(3) 0.5613(2) 0.4454(4) 0.0524(14) Uani 1 1 d . . . . .
H6 H 0.599068 0.541610 0.480903 0.063 Uiso 1 1 calc R U . . .
C7 C 0.6048(3) 0.55414(19) 0.3665(4) 0.0523(14) Uani 1 1 d . . . . .
C8 C 0.6468(3) 0.58226(18) 0.3109(4) 0.0479(13) Uani 1 1 d . . . . .
C9 C 0.7120(4) 0.6206(2) 0.3416(3) 0.0495(12) Uani 1 1 d . . . . .
C10 C 0.7379(4) 0.6270(2) 0.4190(3) 0.0506(13) Uani 1 1 d . . . . .
H10 H 0.783559 0.652435 0.435675 0.061 Uiso 1 1 calc R U . . .
C11 C 1.0616(7) 0.5586(5) 0.3412(4) 0.139(5) Uani 1 1 d D U . . .
H11A H 1.016996 0.580279 0.363801 0.209 Uiso 1 1 calc R U . . .
H11B H 1.119816 0.570068 0.364577 0.209 Uiso 1 1 calc R U . . .
H11C H 1.053213 0.518698 0.350815 0.209 Uiso 1 1 calc R U . . .
C12 C 1.0926(6) 0.6346(4) 0.2783(5) 0.094(3) Uani 1 1 d D . . . .
H12A H 1.095746 0.654097 0.229566 0.141 Uiso 1 1 d R U . . .
H12B H 1.052006 0.654267 0.308006 0.141 Uiso 1 1 d R U . . .
H12C H 1.150856 0.633677 0.307626 0.141 Uiso 1 1 d R U . . .
C13 C 1.1130(5) 0.5469(3) 0.2153(5) 0.107(4) Uani 1 1 d D U . . .
H13A H 1.090724 0.511375 0.192905 0.161 Uiso 1 1 calc R U . . .
H13B H 1.169356 0.540499 0.246253 0.161 Uiso 1 1 calc R U . . .
H13C H 1.120647 0.573472 0.174140 0.161 Uiso 1 1 calc R U . . .
C14 C 1.0541(4) 0.5683(4) 0.2614(4) 0.087(2) Uani 1 1 d D U . . .
C15 C 0.9633(4) 0.5759(3) 0.2215(3) 0.0630(18) Uani 1 1 d . . . . .
C16 C 0.9336(3) 0.5548(3) 0.1488(3) 0.0526(14) Uani 1 1 d . . . . .
H16 H 0.971694 0.532782 0.122231 0.063 Uiso 1 1 calc R U . . .
C17 C 0.8483(3) 0.56557(19) 0.1142(3) 0.0417(11) Uani 1 1 d . . . . .
C18 C 0.7885(3) 0.59830(18) 0.1490(3) 0.0423(11) Uani 1 1 d . . . . .
C19 C 0.8222(3) 0.6201(2) 0.2220(3) 0.0472(12) Uani 1 1 d . . . . .
C20 C 0.9065(4) 0.6087(3) 0.2558(3) 0.0586(17) Uani 1 1 d . . . . .
H20 H 0.925342 0.624327 0.304741 0.070 Uiso 1 1 calc R U . . .
C21 C 0.9951(6) 0.3302(4) 0.0654(6) 0.095(3) Uani 1 1 d . . . . .
H21A H 1.017778 0.367283 0.054334 0.143 Uiso 1 1 calc R U . . .
H21B H 1.037462 0.301569 0.054554 0.143 Uiso 1 1 calc R U . . .
H21C H 0.985610 0.328257 0.119674 0.143 Uiso 1 1 calc R U . . .
C22 C 0.9052(10) 0.3159(6) -0.0671(6) 0.158(6) Uani 1 1 d . U . . .
H22A H 0.849116 0.300076 -0.089162 0.237 Uiso 1 1 calc R U . . .
H22B H 0.952942 0.291697 -0.079373 0.237 Uiso 1 1 calc R U . . .
H22C H 0.912290 0.353247 -0.088688 0.237 Uiso 1 1 calc R U . . .
C23 C 0.8811(6) 0.2611(3) 0.0409(5) 0.092(3) Uani 1 1 d . . . . .
H23A H 0.876748 0.261817 0.096186 0.138 Uiso 1 1 calc R U . . .
H23B H 0.925666 0.233974 0.030005 0.138 Uiso 1 1 calc R U . . .
H23C H 0.824474 0.250401 0.013292 0.138 Uiso 1 1 calc R U . . .
C24 C 0.9069(4) 0.3200(2) 0.0141(4) 0.0530(13) Uani 1 1 d . . . . .
C25 C 0.8416(3) 0.36392(19) 0.0357(3) 0.0445(12) Uani 1 1 d . . . . .
C26 C 0.7628(3) 0.34936(19) 0.0621(3) 0.0463(12) Uani 1 1 d . . . . .
H26 H 0.748799 0.310978 0.067458 0.056 Uiso 1 1 calc R U . . .
C27 C 0.7042(3) 0.39007(18) 0.0807(3) 0.0436(12) Uani 1 1 d . . . . .
C28 C 0.7208(3) 0.44827(17) 0.0754(3) 0.0432(12) Uani 1 1 d . . . . .
C29 C 0.7994(3) 0.46203(18) 0.0454(3) 0.0400(11) Uani 1 1 d . . . . .
C30 C 0.8590(4) 0.42122(19) 0.0276(3) 0.0441(11) Uani 1 1 d . . . . .
H30 H 0.912266 0.432448 0.009767 0.053 Uiso 1 1 calc R U . . .
C31 C 0.5938(8) 0.3073(5) 0.4567(6) 0.113(3) Uani 1 1 d . U . . .
H31A H 0.616333 0.279247 0.494785 0.170 Uiso 1 1 calc R U . . .
H31B H 0.539333 0.293656 0.428272 0.170 Uiso 1 1 calc R U . . .
H31C H 0.582554 0.342280 0.482831 0.170 Uiso 1 1 calc R U . . .
C32 C 0.6972(7) 0.2659(4) 0.3724(5) 0.097(3) Uani 1 1 d . U . . .
H32A H 0.747891 0.272353 0.344489 0.146 Uiso 1 1 calc R U . . .
H32B H 0.650902 0.247376 0.338410 0.146 Uiso 1 1 calc R U . . .
H32C H 0.714426 0.242180 0.417123 0.146 Uiso 1 1 calc R U . . .
C33 C 0.7346(9) 0.3449(4) 0.4591(5) 0.118(4) Uani 1 1 d . U . . .
H33A H 0.746113 0.319310 0.502821 0.177 Uiso 1 1 calc R U . . .
H33B H 0.711896 0.380339 0.476685 0.177 Uiso 1 1 calc R U . . .
H33C H 0.789087 0.351818 0.436794 0.177 Uiso 1 1 calc R U . . .
C34 C 0.6658(4) 0.3182(2) 0.3972(5) 0.0664(18) Uani 1 1 d . . . . .
C35 C 0.6317(3) 0.36091(19) 0.3334(4) 0.0504(14) Uani 1 1 d . . . . .
C36 C 0.5935(3) 0.41110(19) 0.3532(4) 0.0512(14) Uani 1 1 d . . . . .
H36 H 0.591524 0.418850 0.406079 0.061 Uiso 1 1 calc R U . . .
C37 C 0.5587(3) 0.44999(18) 0.3001(4) 0.0487(14) Uani 1 1 d . . . . .
C38 C 0.5592(3) 0.44191(18) 0.2199(4) 0.0545(16) Uani 1 1 d . . . . .
C39 C 0.5981(3) 0.39040(17) 0.2002(3) 0.0450(12) Uani 1 1 d . . . . .
C40 C 0.6325(3) 0.35185(19) 0.2565(4) 0.0483(13) Uani 1 1 d . . . . .
H40 H 0.657422 0.318127 0.240338 0.058 Uiso 1 1 calc R U . . .
C41 C 0.6537(5) 0.6861(3) -0.0222(4) 0.072(2) Uani 1 1 d . . . . .
H41A H 0.691493 0.657972 0.005378 0.108 Uiso 1 1 calc R U . . .
H41B H 0.689655 0.716694 -0.038561 0.108 Uiso 1 1 calc R U . . .
H41C H 0.620640 0.668976 -0.067373 0.108 Uiso 1 1 calc R U . . .
C42 C 0.5915(4) 0.7087(2) 0.0297(4) 0.067(2) Uani 1 1 d . . . . .
C43 C 0.5506(5) 0.7889(2) -0.0545(4) 0.079(2) Uani 1 1 d . . . . .
H43A H 0.594365 0.774911 -0.086150 0.118 Uiso 1 1 calc R U . . .
H43B H 0.564923 0.827506 -0.038909 0.118 Uiso 1 1 calc R U . . .
H43C H 0.492672 0.787880 -0.084263 0.118 Uiso 1 1 calc R U . . .
C44 C 0.4824(5) 0.7731(3) 0.0604(7) 0.104(3) Uani 1 1 d . . . . .
H44A H 0.425016 0.759349 0.038109 0.156 Uiso 1 1 calc R U . . .
H44B H 0.481069 0.814030 0.063329 0.156 Uiso 1 1 calc R U . . .
H44C H 0.496532 0.757579 0.112047 0.156 Uiso 1 1 calc R U . . .
C45 C 0.4345(4) 0.6423(2) 0.2121(5) 0.075(2) Uani 1 1 d . . . . .
C46 C 0.3771(5) 0.6169(3) 0.1468(6) 0.095(3) Uani 1 1 d . . . . .
H46A H 0.388820 0.576639 0.144830 0.142 Uiso 1 1 calc R U . . .
H46B H 0.389223 0.634312 0.098570 0.142 Uiso 1 1 calc R U . . .
H46C H 0.315711 0.622916 0.154111 0.142 Uiso 1 1 calc R U . . .
C47 C 0.4563(5) 0.6831(3) 0.3364(6) 0.096(3) Uani 1 1 d . . . . .
H47A H 0.474209 0.654237 0.374708 0.144 Uiso 1 1 calc R U . . .
H47B H 0.424329 0.712639 0.359916 0.144 Uiso 1 1 calc R U . . .
H47C H 0.508238 0.699034 0.317226 0.144 Uiso 1 1 calc R U . . .
C48 C 0.3127(4) 0.6426(3) 0.2903(6) 0.095(3) Uani 1 1 d . . . . .
H48A H 0.271574 0.645491 0.243412 0.143 Uiso 1 1 calc R U . . .
H48B H 0.294262 0.667732 0.329527 0.143 Uiso 1 1 calc R U . . .
H48C H 0.313775 0.604048 0.309239 0.143 Uiso 1 1 calc R U . . .


_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
S1 O5 1.467(4) . ?
S1 O6 1.433(3) . ?
S1 C9 1.750(5) . ?
S1 C19 1.760(6) . ?
S2 O7 1.440(3) . ?
S2 O8 1.445(4) . ?
S2 C17 1.782(5) . ?
S2 C29 1.773(5) . ?
S3 O9 1.464(3) . ?
S3 O10 1.437(3) . ?
S3 C27 1.730(6) . ?
S3 C39 1.740(6) . ?
S4 O11 1.436(4) . ?
S4 O12 1.435(5) . ?
S4 C7 1.782(5) . ?
S4 C37 1.769(5) . ?
Al1 O1 1.866(4) . ?
Al1 O2 1.845(4) . ?
Al1 O5 2.039(4) . ?
Al1 O14 1.821(3) . ?
Al1 O15 1.878(4) . ?
Al1 O16 1.900(5) . ?
Al2 Al2 2.896(3) 3_665 ?
Al2 O3 1.861(3) . ?
Al2 O4 1.810(5) . ?
Al2 O9 2.234(3) . ?
Al2 O13 1.863(4) . ?
Al2 O13 1.860(4) 3_665 ?
Al2 O14 1.835(3) . ?
O1 C8 1.300(7) . ?
O2 C18 1.294(5) . ?
O3 C28 1.301(6) . ?
O4 C38 1.297(6) . ?
O13 H13 0.9500 . ?
O14 H14 0.9500 . ?
O15 C42 1.231(9) . ?
O16 C45 1.257(8) . ?
N1 C42 1.306(7) . ?
N1 C43 1.398(9) . ?
N1 C44 1.501(12) . ?
N2 C45 1.307(12) . ?
N2 C47 1.442(11) . ?
N2 C48 1.467(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C4 1.547(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C4 1.520(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C4 1.535(8) . ?
C4 C5 1.524(9) . ?
C5 C6 1.396(8) . ?
C5 C10 1.388(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.401(9) . ?
C7 C8 1.404(8) . ?
C8 C9 1.418(7) . ?
C9 C10 1.378(8) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C14 1.410(9) . ?
C12 H12A 0.9799 . ?
C12 H12B 0.9798 . ?
C12 H12C 0.9800 . ?
C12 C14 1.706(11) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C14 1.382(12) . ?
C14 C15 1.499(7) . ?
C15 C16 1.397(9) . ?
C15 C20 1.366(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.403(6) . ?
C17 C18 1.401(8) . ?
C18 C19 1.423(7) . ?
C19 C20 1.389(8) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C24 1.559(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C24 1.425(11) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C24 1.551(10) . ?
C24 C25 1.530(7) . ?
C25 C26 1.393(8) . ?
C25 C30 1.407(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(7) . ?
C27 C28 1.420(6) . ?
C28 C29 1.414(8) . ?
C29 C30 1.399(7) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C34 1.629(12) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C34 1.426(10) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C34 1.564(12) . ?
C34 C35 1.560(8) . ?
C35 C36 1.398(7) . ?
C35 C40 1.367(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.379(8) . ?
C37 C38 1.419(9) . ?
C38 C39 1.430(7) . ?
C39 C40 1.408(7) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C42 1.496(11) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.492(11) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

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
O5 S1 C9 105.6(3) . . ?
O5 S1 C19 107.8(2) . . ?
O6 S1 O5 116.4(2) . . ?
O6 S1 C9 108.9(2) . . ?
O6 S1 C19 109.5(3) . . ?
C9 S1 C19 108.4(3) . . ?
O7 S2 O8 118.0(2) . . ?
O7 S2 C17 111.2(2) . . ?
O7 S2 C29 108.4(2) . . ?
O8 S2 C17 106.5(2) . . ?
O8 S2 C29 107.0(2) . . ?
C29 S2 C17 104.9(2) . . ?
O9 S3 C27 107.1(2) . . ?
O9 S3 C39 106.7(2) . . ?
O10 S3 O9 116.39(19) . . ?
O10 S3 C27 109.3(2) . . ?
O10 S3 C39 109.4(2) . . ?
C27 S3 C39 107.7(2) . . ?
O11 S4 C7 110.6(2) . . ?
O11 S4 C37 111.2(3) . . ?
O12 S4 O11 117.6(3) . . ?
O12 S4 C7 106.0(3) . . ?
O12 S4 C37 106.0(2) . . ?
C37 S4 C7 104.4(2) . . ?
O1 Al1 O5 88.98(16) . . ?
O1 Al1 O15 170.8(2) . . ?
O1 Al1 O16 87.5(2) . . ?
O2 Al1 O1 94.22(16) . . ?
O2 Al1 O5 84.26(17) . . ?
O2 Al1 O15 93.05(19) . . ?
O2 Al1 O16 169.29(16) . . ?
O14 Al1 O1 93.50(16) . . ?
O14 Al1 O2 91.30(18) . . ?
O14 Al1 O5 175.1(2) . . ?
O14 Al1 O15 92.02(17) . . ?
O14 Al1 O16 99.17(19) . . ?
O15 Al1 O5 86.09(16) . . ?
O15 Al1 O16 84.4(2) . . ?
O16 Al1 O5 85.19(18) . . ?
O3 Al2 Al2 128.29(18) . 3_665 ?
O3 Al2 O9 86.44(13) . . ?
O3 Al2 O13 90.16(18) . . ?
O4 Al2 Al2 133.98(13) . 3_665 ?
O4 Al2 O3 93.54(17) . . ?
O4 Al2 O9 80.37(17) . . ?
O4 Al2 O13 96.01(17) . 3_665 ?
O4 Al2 O13 167.12(16) . . ?
O4 Al2 O14 95.7(2) . . ?
O9 Al2 Al2 83.74(11) . 3_665 ?
O13 Al2 Al2 38.90(11) . 3_665 ?
O13 Al2 Al2 38.98(12) 3_665 3_665 ?
O13 Al2 O3 164.12(19) 3_665 . ?
O13 Al2 O9 87.57(17) . . ?
O13 Al2 O9 82.69(13) 3_665 . ?
O13 Al2 O13 77.88(18) 3_665 . ?
O14 Al2 Al2 96.15(13) . 3_665 ?
O14 Al2 O3 98.09(14) . . ?
O14 Al2 O9 174.2(2) . . ?
O14 Al2 O13 96.00(19) . . ?
O14 Al2 O13 93.56(15) . 3_665 ?
C8 O1 Al1 129.5(3) . . ?
C18 O2 Al1 130.9(4) . . ?
C28 O3 Al2 131.2(3) . . ?
C38 O4 Al2 132.5(4) . . ?
S1 O5 Al1 118.8(2) . . ?
S3 O9 Al2 115.94(18) . . ?
Al2 O13 Al2 102.12(18) 3_665 . ?
Al2 O13 H13 128.9 . . ?
Al2 O13 H13 128.9 3_665 . ?
Al1 O14 Al2 138.76(19) . . ?
Al1 O14 H14 110.6 . . ?
Al2 O14 H14 110.6 . . ?
C42 O15 Al1 149.1(5) . . ?
C45 O16 Al1 140.6(5) . . ?
C42 N1 C43 130.7(8) . . ?
C42 N1 C44 116.4(7) . . ?
C43 N1 C44 112.3(6) . . ?
C45 N2 C47 119.4(6) . . ?
C45 N2 C48 123.8(6) . . ?
C47 N2 C48 115.5(8) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C2 C4 C1 109.1(5) . . ?
C2 C4 C3 108.4(5) . . ?
C2 C4 C5 109.1(5) . . ?
C3 C4 C1 108.7(5) . . ?
C5 C4 C1 109.7(5) . . ?
C5 C4 C3 111.8(5) . . ?
C6 C5 C4 119.5(5) . . ?
C10 C5 C4 123.6(5) . . ?
C10 C5 C6 116.9(6) . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.8(5) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 S4 117.0(4) . . ?
C6 C7 C8 122.1(5) . . ?
C8 C7 S4 120.8(5) . . ?
O1 C8 C7 124.0(4) . . ?
O1 C8 C9 121.9(5) . . ?
C7 C8 C9 114.1(5) . . ?
C8 C9 S1 115.4(4) . . ?
C10 C9 S1 120.8(4) . . ?
C10 C9 C8 123.8(5) . . ?
C5 C10 H10 119.5 . . ?
C9 C10 C5 121.1(5) . . ?
C9 C10 H10 119.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C11 H11A 109.5 . . ?
C14 C11 H11B 109.5 . . ?
C14 C11 H11C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.4 . . ?
H12B C12 H12C 109.5 . . ?
C14 C12 H12A 110.0 . . ?
C14 C12 H12B 107.9 . . ?
C14 C12 H12C 110.4 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C11 C14 C12 89.7(7) . . ?
C11 C14 C15 116.6(7) . . ?
C13 C14 C11 122.4(7) . . ?
C13 C14 C12 102.0(6) . . ?
C13 C14 C15 114.3(6) . . ?
C15 C14 C12 104.8(7) . . ?
C16 C15 C14 124.8(7) . . ?
C20 C15 C14 118.3(6) . . ?
C20 C15 C16 116.7(5) . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.2(6) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 S2 113.9(4) . . ?
C18 C17 S2 123.2(3) . . ?
C18 C17 C16 122.9(5) . . ?
O2 C18 C17 122.5(4) . . ?
O2 C18 C19 123.4(5) . . ?
C17 C18 C19 114.0(4) . . ?
C18 C19 S1 120.5(4) . . ?
C20 C19 S1 117.1(4) . . ?
C20 C19 C18 122.4(6) . . ?
C15 C20 C19 122.7(5) . . ?
C15 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C21 H21A 109.5 . . ?
C24 C21 H21B 109.5 . . ?
C24 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C22 H22A 109.5 . . ?
C24 C22 H22B 109.5 . . ?
C24 C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
C22 C24 C21 120.0(9) . . ?
C22 C24 C23 105.3(8) . . ?
C22 C24 C25 111.0(6) . . ?
C23 C24 C21 101.8(6) . . ?
C25 C24 C21 107.7(5) . . ?
C25 C24 C23 110.5(5) . . ?
C26 C25 C24 122.2(4) . . ?
C26 C25 C30 117.4(5) . . ?
C30 C25 C24 120.3(5) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.1(4) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 S3 120.3(4) . . ?
C26 C27 C28 122.9(5) . . ?
C28 C27 S3 116.6(4) . . ?
O3 C28 C27 121.6(5) . . ?
O3 C28 C29 123.5(4) . . ?
C29 C28 C27 114.9(4) . . ?
C28 C29 S2 120.2(3) . . ?
C30 C29 S2 117.5(4) . . ?
C30 C29 C28 122.2(4) . . ?
C25 C30 H30 119.3 . . ?
C29 C30 C25 121.3(5) . . ?
C29 C30 H30 119.3 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C31 H31A 109.5 . . ?
C34 C31 H31B 109.5 . . ?
C34 C31 H31C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C32 H32A 109.5 . . ?
C34 C32 H32B 109.5 . . ?
C34 C32 H32C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
C32 C34 C31 109.6(7) . . ?
C32 C34 C33 110.1(7) . . ?
C32 C34 C35 116.9(7) . . ?
C33 C34 C31 94.4(8) . . ?
C35 C34 C31 111.5(5) . . ?
C35 C34 C33 112.0(5) . . ?
C36 C35 C34 120.0(6) . . ?
C40 C35 C34 124.2(5) . . ?
C40 C35 C36 115.7(5) . . ?
C35 C36 H36 118.2 . . ?
C37 C36 C35 123.6(6) . . ?
C37 C36 H36 118.2 . . ?
C36 C37 S4 115.1(5) . . ?
C36 C37 C38 122.0(5) . . ?
C38 C37 S4 122.9(4) . . ?
O4 C38 C37 122.3(5) . . ?
O4 C38 C39 123.6(6) . . ?
C37 C38 C39 114.1(5) . . ?
C38 C39 S3 121.7(4) . . ?
C40 C39 S3 116.4(4) . . ?
C40 C39 C38 121.9(6) . . ?
C35 C40 C39 122.7(5) . . ?
C35 C40 H40 118.6 . . ?
C39 C40 H40 118.6 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
O15 C42 N1 121.2(8) . . ?
O15 C42 C41 120.3(5) . . ?
N1 C42 C41 118.5(7) . . ?
N1 C43 H43A 109.5 . . ?
N1 C43 H43B 109.5 . . ?
N1 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N1 C44 H44A 109.5 . . ?
N1 C44 H44B 109.5 . . ?
N1 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O16 C45 N2 119.1(7) . . ?
O16 C45 C46 121.2(8) . . ?
N2 C45 C46 119.6(7) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N2 C47 H47A 109.5 . . ?
N2 C47 H47B 109.5 . . ?
N2 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N2 C48 H48A 109.5 . . ?
N2 C48 H48B 109.5 . . ?
N2 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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
S1 C9 C10 C5 175.4(4) . . . . ?
S1 C19 C20 C15 179.3(4) . . . . ?
S2 C17 C18 O2 -3.1(6) . . . . ?
S2 C17 C18 C19 179.0(3) . . . . ?
S2 C29 C30 C25 -173.3(3) . . . . ?
S3 C27 C28 O3 11.4(6) . . . . ?
S3 C27 C28 C29 -171.8(3) . . . . ?
S3 C39 C40 C35 -178.5(4) . . . . ?
S4 C7 C8 O1 -9.3(7) . . . . ?
S4 C7 C8 C9 173.2(4) . . . . ?
S4 C37 C38 O4 -2.4(6) . . . . ?
S4 C37 C38 C39 -179.3(3) . . . . ?
Al1 O1 C8 C7 131.3(4) . . . . ?
Al1 O1 C8 C9 -51.4(7) . . . . ?
Al1 O2 C18 C17 151.9(4) . . . . ?
Al1 O2 C18 C19 -30.4(6) . . . . ?
Al1 O15 C42 N1 -171.5(5) . . . . ?
Al1 O15 C42 C41 10.4(9) . . . . ?
Al1 O16 C45 N2 156.8(5) . . . . ?
Al1 O16 C45 C46 -27.0(10) . . . . ?
Al2 Al2 O3 C28 -46.6(5) 3_665 . . . ?
Al2 Al2 O4 C38 126.2(4) 3_665 . . . ?
Al2 Al2 O14 Al1 -162.1(4) 3_665 . . . ?
Al2 O3 C28 C27 -56.4(7) . . . . ?
Al2 O3 C28 C29 127.1(4) . . . . ?
Al2 O4 C38 C37 148.8(4) . . . . ?
Al2 O4 C38 C39 -34.5(6) . . . . ?
O1 Al1 O2 C18 -37.6(4) . . . . ?
O1 Al1 O14 Al2 -31.4(4) . . . . ?
O1 C8 C9 S1 9.7(7) . . . . ?
O1 C8 C9 C10 -172.4(5) . . . . ?
O2 Al1 O1 C8 113.0(4) . . . . ?
O2 Al1 O14 Al2 62.9(4) . . . . ?
O2 Al1 O15 C42 9.9(7) . . . . ?
O2 C18 C19 S1 1.9(6) . . . . ?
O2 C18 C19 C20 -179.0(4) . . . . ?
O3 Al2 O4 C38 -31.1(4) . . . . ?
O3 Al2 O13 Al2 169.48(17) . . . 3_665 ?
O3 Al2 O14 Al1 -31.9(5) . . . . ?
O3 C28 C29 S2 -11.6(6) . . . . ?
O3 C28 C29 C30 172.4(4) . . . . ?
O4 Al2 O3 C28 112.7(5) . . . . ?
O4 Al2 O13 Al2 62.7(7) . . . 3_665 ?
O4 Al2 O14 Al1 62.5(4) . . . . ?
O4 C38 C39 S3 1.1(6) . . . . ?
O4 C38 C39 C40 -177.0(4) . . . . ?
O5 S1 C9 C8 44.6(5) . . . . ?
O5 S1 C9 C10 -133.4(5) . . . . ?
O5 S1 C19 C18 -16.3(4) . . . . ?
O5 S1 C19 C20 164.5(4) . . . . ?
O5 Al1 O1 C8 28.9(4) . . . . ?
O5 Al1 O2 C18 51.0(4) . . . . ?
O5 Al1 O15 C42 93.9(7) . . . . ?
O6 S1 O5 Al1 176.0(3) . . . . ?
O6 S1 C9 C8 170.2(4) . . . . ?
O6 S1 C9 C10 -7.8(6) . . . . ?
O6 S1 C19 C18 -143.8(4) . . . . ?
O6 S1 C19 C20 37.0(5) . . . . ?
O7 S2 C17 C16 -164.3(4) . . . . ?
O7 S2 C17 C18 17.1(5) . . . . ?
O7 S2 C29 C28 -46.0(4) . . . . ?
O7 S2 C29 C30 130.2(4) . . . . ?
O8 S2 C17 C16 -34.4(4) . . . . ?
O8 S2 C17 C18 147.0(4) . . . . ?
O8 S2 C29 C28 -174.3(4) . . . . ?
O8 S2 C29 C30 1.9(4) . . . . ?
O9 S3 C27 C26 -129.9(4) . . . . ?
O9 S3 C27 C28 45.6(4) . . . . ?
O9 S3 C39 C38 -18.3(4) . . . . ?
O9 S3 C39 C40 159.9(3) . . . . ?
O9 Al2 O3 C28 32.6(5) . . . . ?
O9 Al2 O4 C38 54.7(4) . . . . ?
O9 Al2 O13 Al2 83.05(15) . . . 3_665 ?
O10 S3 O9 Al2 176.5(3) . . . . ?
O10 S3 C27 C26 -3.1(5) . . . . ?
O10 S3 C27 C28 172.4(4) . . . . ?
O10 S3 C39 C38 -145.0(4) . . . . ?
O10 S3 C39 C40 33.2(4) . . . . ?
O11 S4 C7 C6 130.2(4) . . . . ?
O11 S4 C7 C8 -46.8(5) . . . . ?
O11 S4 C37 C36 -158.5(3) . . . . ?
O11 S4 C37 C38 21.2(5) . . . . ?
O12 S4 C7 C6 1.7(4) . . . . ?
O12 S4 C7 C8 -175.4(4) . . . . ?
O12 S4 C37 C36 -29.6(4) . . . . ?
O12 S4 C37 C38 150.2(4) . . . . ?
O13 Al2 O3 C28 -14.3(9) 3_665 . . . ?
O13 Al2 O3 C28 -55.0(5) . . . . ?
O13 Al2 O4 C38 75.4(8) . . . . ?
O13 Al2 O4 C38 136.2(4) 3_665 . . . ?
O13 Al2 O13 Al2 0.0 3_665 . . 3_665 ?
O13 Al2 O14 Al1 -123.0(4) . . . . ?
O13 Al2 O14 Al1 158.9(4) 3_665 . . . ?
O14 Al1 O1 C8 -155.4(4) . . . . ?
O14 Al1 O2 C18 -131.2(4) . . . . ?
O14 Al1 O15 C42 -81.5(7) . . . . ?
O14 Al2 O3 C28 -151.1(5) . . . . ?
O14 Al2 O4 C38 -129.6(4) . . . . ?
O14 Al2 O13 Al2 -92.37(17) . . . 3_665 ?
O15 Al1 O2 C18 136.7(4) . . . . ?
O15 Al1 O14 Al2 156.0(4) . . . . ?
O16 Al1 O1 C8 -56.4(4) . . . . ?
O16 Al1 O2 C18 61.1(12) . . . . ?
O16 Al1 O14 Al2 -119.4(4) . . . . ?
O16 Al1 O15 C42 179.5(7) . . . . ?
C1 C4 C5 C6 54.5(6) . . . . ?
C1 C4 C5 C10 -128.8(6) . . . . ?
C2 C4 C5 C6 -65.0(6) . . . . ?
C2 C4 C5 C10 111.7(6) . . . . ?
C3 C4 C5 C6 175.1(5) . . . . ?
C3 C4 C5 C10 -8.1(8) . . . . ?
C4 C5 C6 C7 -179.6(5) . . . . ?
C4 C5 C10 C9 -178.8(5) . . . . ?
C5 C6 C7 S4 -177.5(4) . . . . ?
C5 C6 C7 C8 -0.4(8) . . . . ?
C6 C5 C10 C9 -2.0(8) . . . . ?
C6 C7 C8 O1 173.8(5) . . . . ?
C6 C7 C8 C9 -3.7(7) . . . . ?
C7 S4 C37 C36 82.1(4) . . . . ?
C7 S4 C37 C38 -98.1(4) . . . . ?
C7 C8 C9 S1 -172.7(4) . . . . ?
C7 C8 C9 C10 5.2(8) . . . . ?
C8 C9 C10 C5 -2.4(9) . . . . ?
C9 S1 O5 Al1 -63.2(4) . . . . ?
C9 S1 C19 C18 97.6(4) . . . . ?
C9 S1 C19 C20 -81.6(4) . . . . ?
C10 C5 C6 C7 3.4(7) . . . . ?
C11 C14 C15 C16 -141.0(8) . . . . ?
C11 C14 C15 C20 43.4(11) . . . . ?
C12 C14 C15 C16 121.8(7) . . . . ?
C12 C14 C15 C20 -53.8(7) . . . . ?
C13 C14 C15 C16 11.1(11) . . . . ?
C13 C14 C15 C20 -164.6(7) . . . . ?
C14 C15 C16 C17 -177.7(6) . . . . ?
C14 C15 C20 C19 177.4(5) . . . . ?
C15 C16 C17 S2 -177.6(4) . . . . ?
C15 C16 C17 C18 1.0(8) . . . . ?
C16 C15 C20 C19 1.4(8) . . . . ?
C16 C17 C18 O2 178.4(4) . . . . ?
C16 C17 C18 C19 0.6(7) . . . . ?
C17 S2 C29 C28 72.9(4) . . . . ?
C17 S2 C29 C30 -110.9(4) . . . . ?
C17 C18 C19 S1 179.7(3) . . . . ?
C17 C18 C19 C20 -1.1(7) . . . . ?
C18 C19 C20 C15 0.2(8) . . . . ?
C19 S1 O5 Al1 52.6(3) . . . . ?
C19 S1 C9 C8 -70.8(5) . . . . ?
C19 S1 C9 C10 111.3(5) . . . . ?
C20 C15 C16 C17 -1.9(8) . . . . ?
C21 C24 C25 C26 -121.4(6) . . . . ?
C21 C24 C25 C30 60.0(7) . . . . ?
C22 C24 C25 C26 105.4(10) . . . . ?
C22 C24 C25 C30 -73.2(10) . . . . ?
C23 C24 C25 C26 -11.0(8) . . . . ?
C23 C24 C25 C30 170.3(5) . . . . ?
C24 C25 C26 C27 -179.5(5) . . . . ?
C24 C25 C30 C29 178.6(4) . . . . ?
C25 C26 C27 S3 174.2(4) . . . . ?
C25 C26 C27 C28 -1.0(7) . . . . ?
C26 C25 C30 C29 0.0(7) . . . . ?
C26 C27 C28 O3 -173.3(4) . . . . ?
C26 C27 C28 C29 3.5(7) . . . . ?
C27 S3 O9 Al2 -61.0(3) . . . . ?
C27 S3 C39 C38 96.4(4) . . . . ?
C27 S3 C39 C40 -85.4(4) . . . . ?
C27 C28 C29 S2 171.6(3) . . . . ?
C27 C28 C29 C30 -4.4(6) . . . . ?
C28 C29 C30 C25 2.8(7) . . . . ?
C29 S2 C17 C16 78.8(4) . . . . ?
C29 S2 C17 C18 -99.8(4) . . . . ?
C30 C25 C26 C27 -0.8(7) . . . . ?
C31 C34 C35 C36 47.7(8) . . . . ?
C31 C34 C35 C40 -129.1(7) . . . . ?
C32 C34 C35 C36 174.9(7) . . . . ?
C32 C34 C35 C40 -1.9(9) . . . . ?
C33 C34 C35 C36 -56.7(8) . . . . ?
C33 C34 C35 C40 126.5(8) . . . . ?
C34 C35 C36 C37 -177.3(5) . . . . ?
C34 C35 C40 C39 177.5(5) . . . . ?
C35 C36 C37 S4 179.5(4) . . . . ?
C35 C36 C37 C38 -0.3(7) . . . . ?
C36 C35 C40 C39 0.5(7) . . . . ?
C36 C37 C38 O4 177.4(4) . . . . ?
C36 C37 C38 C39 0.4(6) . . . . ?
C37 S4 C7 C6 -110.0(4) . . . . ?
C37 S4 C7 C8 72.9(5) . . . . ?
C37 C38 C39 S3 177.9(3) . . . . ?
C37 C38 C39 C40 -0.1(6) . . . . ?
C38 C39 C40 C35 -0.3(7) . . . . ?
C39 S3 O9 Al2 54.2(3) . . . . ?
C39 S3 C27 C26 115.6(4) . . . . ?
C39 S3 C27 C28 -68.9(4) . . . . ?
C40 C35 C36 C37 -0.2(7) . . . . ?
C43 N1 C42 O15 -174.4(5) . . . . ?
C43 N1 C42 C41 3.8(8) . . . . ?
C44 N1 C42 O15 -4.1(8) . . . . ?
C44 N1 C42 C41 174.0(6) . . . . ?
C47 N2 C45 O16 -3.8(9) . . . . ?
C47 N2 C45 C46 180.0(7) . . . . ?
C48 N2 C45 O16 -169.9(6) . . . . ?
C48 N2 C45 C46 13.8(10) . . . . ?

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.957
_oxdiff_exptl_absorpt_empirical_full_min 0.377
####################################################################### 
# 
# 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_Al4-DMF
_database_code_depnum_ccdc_archive 'CCDC 2363146'
loop_
_audit_author_name
_audit_author_address
'Xiao-Yu Li'
;Qingdao University
China
;
_audit_update_record             
;
2024-07-12 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_audit_creation_date             2024-05-10
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C92 H120 Al4 N4 O32 S8'
_chemical_formula_sum            'C92 H120 Al4 N4 O32 S8'
_chemical_formula_weight         2158.31
_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 0.0181 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'
S S 0.3331 0.5567 '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                   12.04380(10)
_cell_length_b                   13.38600(10)
_cell_length_c                   19.3391(2)
_cell_angle_alpha                95.7660(10)
_cell_angle_beta                 106.3040(10)
_cell_angle_gamma                107.2180(10)
_cell_volume                     2800.45(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    26684
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      76.5910
_cell_measurement_theta_min      2.4300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.407
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37965
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.870
_diffrn_reflns_theta_min         2.430
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     89.00 117.00   0.50    0.05    --   48.16  38.00-180.00   56
  2  ω     41.00  76.00   0.50    0.05    --   48.16  38.00-180.00   70
  3  ω     54.00 116.00   0.50    0.05    --   48.16  46.00-140.00  124
  4  ω   -103.00 -32.00   0.50    0.10    -- -104.00  77.00 150.00  142
  5  ω   -103.00 -77.00   0.50    0.10    -- -104.00  77.00  60.00   52
  6  ω    -67.00 -42.00   0.50    0.10    -- -104.00  77.00  60.00   50
  7  ω    -64.00 -36.00   0.50    0.10    -- -104.00  57.00  30.00   56
  8  ω    -48.00  17.00   0.50    0.05    --  -48.16  46.00-140.00  130
  9  ω    -64.00 -34.00   0.50    0.10    -- -104.00  57.00-150.00   60
 10  ω   -102.00 -43.00   0.50    0.10    -- -104.00  77.00 -60.00  118
 11  ω    -24.00  25.00   0.50    0.05    --  -48.16  19.00   0.00   98
 12  ω    144.00 170.00   0.50    0.10    --  102.75  46.00-140.00   52
 13  ω     96.00 122.00   0.50    0.10    --  102.75  46.00-140.00   52
 14  ω     95.00 166.00   0.50    0.10    --  102.75  38.00-150.00  142
 15  ω     92.00 126.00   0.50    0.10    --  102.75  57.00  90.00   68
 16  ω    136.00 170.00   0.50    0.10    --  102.75  57.00  90.00   68
 17  ω    146.00 175.00   0.50    0.10    --  102.75  19.00 150.00   58
 18  ω     95.00 174.00   0.50    0.10    --  102.75  38.00 120.00  158
 19  ω     -6.00  43.00   0.50    0.05    --   48.16 -46.00  70.00   98
 20  ω     42.00 111.00   0.50    0.10    --  102.75-125.00  60.00  138
 21  ω     29.00  90.00   0.50    0.05    --   48.16-125.00 -60.00  122
 22  ω     31.00  62.00   0.50    0.10    --  102.75 -57.00-150.00   62
 23  ω     32.00  63.00   0.50    0.10    --  102.75 -57.00-120.00   62
 24  ω     77.00 103.00   0.50    0.10    --  102.75-125.00-180.00   52
 25  ω     84.00 111.00   0.50    0.10    --  102.75-125.00-150.00   54
 26  ω     47.00 111.00   0.50    0.10    --  102.75-125.00-120.00  128
 27  ω     77.00 111.00   0.50    0.10    --  102.75-125.00 -60.00   68
 28  ω     75.00 101.00   0.50    0.10    --  102.75 -99.00 -90.00   52
 29  ω     32.00  60.00   0.50    0.10    --  102.75 -99.00 -90.00   56
 30  ω     68.00 111.00   0.50    0.10    --  102.75-125.00  30.00   86
 31  ω     42.00 107.00   0.50    0.10    --  102.75-125.00  90.00  130
 32  ω     86.00 111.00   0.50    0.10    --  102.75-125.00 120.00   50
 33  ω   -174.00-108.00   0.50    0.10    -- -104.00 -38.00  30.00  132
 34  ω   -138.00 -94.00   0.50    0.10    -- -104.00 -46.00  70.00   88
 35  ω   -119.00 -45.00   0.50    0.05    --  -48.16 -46.00  70.00  148
 36  ω    -99.00 -33.00   0.50    0.10    -- -104.00 125.00 -60.00  132
 37  ω   -108.00 -33.00   0.50    0.10    -- -104.00 109.00 143.82  150
 38  ω   -172.00 -97.00   0.50    0.10    -- -104.00 -38.00 -60.00  150
 39  ω   -120.00 -83.00   0.50    0.05    --  -48.16-125.00-150.00   74
 40  ω   -112.00 -87.00   0.50    0.10    -- -104.00 -99.00-180.00   50
 41  ω   -171.00-145.00   0.50    0.10    -- -104.00 -99.00-180.00   52
 42  ω   -120.00 -77.00   0.50    0.05    --  -48.16-125.00   0.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0967793000
_diffrn_orient_matrix_UB_12      -0.0231719000
_diffrn_orient_matrix_UB_13      0.0395342000
_diffrn_orient_matrix_UB_21      -0.0357525000
_diffrn_orient_matrix_UB_22      -0.1205956000
_diffrn_orient_matrix_UB_23      -0.0286664000
_diffrn_orient_matrix_UB_31      0.0971135000
_diffrn_orient_matrix_UB_32      -0.0065739000
_diffrn_orient_matrix_UB_33      0.0692216000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10054
_reflns_number_total             11333
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         11333
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.109
_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)+(0.0920P)²+0.6206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1544
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C18: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
1.7A
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 O13(H13), O14(H14), C3(H3), C5(H5), C13(H13a), C15(H15), C23(H23), C25(H25),
 C33(H33), C35(H35), C41(H41), C44(H44)
3.b Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C10(H10a,H10b,H10c), C18(H18a,H18b,H18c),
 C19(H19a,H19b,H19c), C20(H20a,H20b,H20c), C28(H28a,H28b,H28c), C29(H29a,H29b,
 H29c), C30(H30a,H30b,H30c), C38(H38a,H38b,H38c), C39(H39a,H39b,H39c), C40(H40a,
 H40b,H40c), C42(H42a,H42b,H42c), C43(H43a,H43b,H43c), C45(H45a,H45b,H45c),
 C46(H46a,H46b,H46c)
;
_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
S1 S 0.93660(4) 0.44688(4) 0.58417(2) 0.02123(13) Uani 1 1 d . . . . .
S2 S 0.77998(4) 0.78484(4) 0.64540(2) 0.01882(12) Uani 1 1 d . . . . .
S3 S 0.62704(4) 0.20437(4) 0.71541(2) 0.01830(12) Uani 1 1 d . . . . .
S4 S 0.46238(4) 0.54015(4) 0.76965(2) 0.01749(12) Uani 1 1 d . . . . .
Al1 Al 0.45601(5) 0.45905(4) 0.61265(3) 0.01726(14) Uani 1 1 d . . . . .
Al2 Al 0.66138(5) 0.41811(5) 0.53052(3) 0.01810(14) Uani 1 1 d . . . . .
O1 O 0.84737(13) 0.89815(11) 0.66176(7) 0.0238(3) Uani 1 1 d . . . . .
O2 O 0.68664(13) 0.74207(11) 0.57467(7) 0.0218(3) Uani 1 1 d . . . . .
O3 O 1.04602(14) 0.44276(13) 0.57020(8) 0.0291(3) Uani 1 1 d . . . . .
O4 O 0.82429(13) 0.41303(12) 0.52027(7) 0.0222(3) Uani 1 1 d . . . . .
O5 O 0.64324(14) 0.12449(11) 0.75862(7) 0.0229(3) Uani 1 1 d . . . . .
O6 O 0.53035(13) 0.16939(11) 0.64547(7) 0.0226(3) Uani 1 1 d . . . . .
O7 O 0.40398(13) 0.56513(12) 0.82112(7) 0.0225(3) Uani 1 1 d . . . . .
O8 O 0.38289(12) 0.49915(11) 0.69270(7) 0.0183(3) Uani 1 1 d . . . . .
O9 O 0.74634(13) 0.55504(11) 0.58348(7) 0.0231(3) Uani 1 1 d . . . . .
O10 O 0.69784(13) 0.35731(12) 0.61306(7) 0.0240(3) Uani 1 1 d . . . . .
O11 O 0.53040(14) 0.38708(12) 0.67624(7) 0.0241(3) Uani 1 1 d . . . . .
O12 O 0.58598(13) 0.58508(12) 0.65411(7) 0.0239(3) Uani 1 1 d . . . . .
O13 O 0.51323(12) 0.41812(11) 0.53998(6) 0.0180(3) Uani 1 1 d . . . . .
H13 H 0.448382 0.388667 0.494451 0.022 Uiso 1 1 calc R U . . .
O14 O 0.63873(13) 0.46978(12) 0.44255(7) 0.0225(3) Uani 1 1 d . . . . .
H14 H 0.692441 0.455136 0.418354 0.027 Uiso 1 1 calc R U . . .
O15 O 0.59167(14) 0.27706(12) 0.47054(8) 0.0250(3) Uani 1 1 d . . . . .
O16 O 0.31696(14) 0.32976(12) 0.58322(7) 0.0253(3) Uani 1 1 d . . . . .
N1 N 0.1240(2) 0.21287(17) 0.53439(11) 0.0365(5) Uani 1 1 d . . . . .
N2 N 0.45792(18) 0.10838(15) 0.44189(10) 0.0310(4) Uani 1 1 d . . . . .
C1 C 0.62380(18) 0.66180(16) 0.71030(10) 0.0196(4) Uani 1 1 d . . . . .
C2 C 0.71640(18) 0.76031(16) 0.71689(10) 0.0198(4) Uani 1 1 d . . . . .
C3 C 0.75849(18) 0.84346(16) 0.77796(10) 0.0219(4) Uani 1 1 d . . . . .
H3 H 0.821129 0.907539 0.779736 0.026 Uiso 1 1 calc R U . . .
C4 C 0.71196(19) 0.83579(16) 0.83627(10) 0.0224(4) Uani 1 1 d . . . . .
C5 C 0.62149(19) 0.73912(16) 0.83128(10) 0.0213(4) Uani 1 1 d . . . . .
H5 H 0.588219 0.729919 0.870246 0.026 Uiso 1 1 calc R U . . .
C6 C 0.57892(18) 0.65609(16) 0.77081(10) 0.0197(4) Uani 1 1 d . . . . .
C7 C 0.7531(2) 0.92658(18) 0.90303(10) 0.0264(4) Uani 1 1 d . . . . .
C8 C 0.8507(3) 1.0254(2) 0.89728(13) 0.0393(6) Uani 1 1 d . . . . .
H8A H 0.923922 1.007966 0.896481 0.059 Uiso 1 1 calc R U . . .
H8B H 0.872728 1.082494 0.939730 0.059 Uiso 1 1 calc R U . . .
H8C H 0.818260 1.049166 0.851939 0.059 Uiso 1 1 calc R U . . .
C9 C 0.6421(2) 0.9578(2) 0.90741(13) 0.0372(6) Uani 1 1 d . . . . .
H9A H 0.608625 0.982413 0.862660 0.056 Uiso 1 1 calc R U . . .
H9B H 0.668011 1.015173 0.950304 0.056 Uiso 1 1 calc R U . . .
H9C H 0.578689 0.895633 0.912071 0.056 Uiso 1 1 calc R U . . .
C10 C 0.8055(3) 0.8884(2) 0.97324(12) 0.0407(6) Uani 1 1 d . . . . .
H10A H 0.742443 0.825901 0.977760 0.061 Uiso 1 1 calc R U . . .
H10B H 0.830575 0.945763 1.016052 0.061 Uiso 1 1 calc R U . . .
H10C H 0.876946 0.869229 0.970780 0.061 Uiso 1 1 calc R U . . .
C11 C 0.55183(17) 0.37923(15) 0.74379(9) 0.0171(4) Uani 1 1 d . . . . .
C12 C 0.52876(18) 0.44480(15) 0.79685(10) 0.0187(4) Uani 1 1 d . . . . .
C13 C 0.5534(2) 0.43534(17) 0.87025(10) 0.0228(4) Uani 1 1 d . . . . .
H13A H 0.535171 0.481084 0.902915 0.027 Uiso 1 1 calc R U . . .
C14 C 0.6044(2) 0.36024(18) 0.89683(10) 0.0262(4) Uani 1 1 d . . . . .
C15 C 0.62758(19) 0.29470(17) 0.84627(10) 0.0226(4) Uani 1 1 d . . . . .
H15 H 0.662129 0.242596 0.862678 0.027 Uiso 1 1 calc R U . . .
C16 C 0.60233(18) 0.30220(15) 0.77257(9) 0.0184(4) Uani 1 1 d . . . . .
C17 C 0.6264(3) 0.3485(2) 0.97717(11) 0.0389(6) Uani 1 1 d . . . . .
C18 C 0.6953(7) 0.2721(5) 0.99629(18) 0.123(3) Uani 1 1 d . U . . .
H18A H 0.645904 0.200908 0.966096 0.185 Uiso 1 1 calc R U . . .
H18B H 0.710943 0.268812 1.048401 0.185 Uiso 1 1 calc R U . . .
H18C H 0.773695 0.296940 0.986770 0.185 Uiso 1 1 calc R U . . .
C19 C 0.4999(4) 0.3090(3) 0.98917(16) 0.0739(12) Uani 1 1 d . . . . .
H19A H 0.456417 0.359424 0.976390 0.111 Uiso 1 1 calc R U . . .
H19B H 0.512250 0.304200 1.040842 0.111 Uiso 1 1 calc R U . . .
H19C H 0.451077 0.238514 0.957847 0.111 Uiso 1 1 calc R U . . .
C20 C 0.7002(3) 0.4561(3) 1.02854(13) 0.0507(8) Uani 1 1 d . . . . .
H20A H 0.778471 0.485727 1.019547 0.076 Uiso 1 1 calc R U . . .
H20B H 0.716302 0.446950 1.079653 0.076 Uiso 1 1 calc R U . . .
H20C H 0.653483 0.504927 1.019545 0.076 Uiso 1 1 calc R U . . .
C21 C 0.78677(18) 0.32991(16) 0.65089(9) 0.0196(4) Uani 1 1 d . . . . .
C22 C 0.77182(18) 0.26239(16) 0.70259(10) 0.0198(4) Uani 1 1 d . . . . .
C23 C 0.86867(19) 0.23547(16) 0.74413(10) 0.0218(4) Uani 1 1 d . . . . .
H23 H 0.854021 0.190243 0.777815 0.026 Uiso 1 1 calc R U . . .
C24 C 0.98748(19) 0.27170(17) 0.73895(10) 0.0236(4) Uani 1 1 d . . . . .
C25 C 1.00430(19) 0.33749(17) 0.68878(11) 0.0225(4) Uani 1 1 d . . . . .
H25 H 1.083076 0.364318 0.683318 0.027 Uiso 1 1 calc R U . . .
C26 C 0.90726(19) 0.36467(16) 0.64637(10) 0.0209(4) Uani 1 1 d . . . . .
C27 C 1.0899(2) 0.23749(19) 0.78613(12) 0.0298(5) Uani 1 1 d . . . . .
C28 C 1.1022(3) 0.2670(2) 0.86781(13) 0.0446(7) Uani 1 1 d . . . . .
H28A H 1.123767 0.344368 0.882029 0.067 Uiso 1 1 calc R U . . .
H28B H 1.166884 0.244445 0.898240 0.067 Uiso 1 1 calc R U . . .
H28C H 1.023959 0.230759 0.875032 0.067 Uiso 1 1 calc R U . . .
C29 C 1.0561(2) 0.1165(2) 0.76478(16) 0.0409(6) Uani 1 1 d . . . . .
H29A H 0.976872 0.080803 0.771115 0.061 Uiso 1 1 calc R U . . .
H29B H 1.119740 0.094027 0.796288 0.061 Uiso 1 1 calc R U . . .
H29C H 1.049946 0.097079 0.713281 0.061 Uiso 1 1 calc R U . . .
C30 C 1.2133(2) 0.2924(2) 0.77687(17) 0.0452(7) Uani 1 1 d . . . . .
H30A H 1.207399 0.273891 0.725311 0.068 Uiso 1 1 calc R U . . .
H30B H 1.276203 0.268731 0.808007 0.068 Uiso 1 1 calc R U . . .
H30C H 1.235963 0.369886 0.791316 0.068 Uiso 1 1 calc R U . . .
C31 C 0.85876(18) 0.61243(16) 0.61884(10) 0.0200(4) Uani 1 1 d . . . . .
C32 C 0.96104(19) 0.57784(17) 0.62539(11) 0.0227(4) Uani 1 1 d . . . . .
C33 C 1.0827(2) 0.64306(19) 0.66330(12) 0.0299(5) Uani 1 1 d . . . . .
H33 H 1.147290 0.614985 0.665965 0.036 Uiso 1 1 calc R U . . .
C34 C 1.1108(2) 0.74837(19) 0.69717(13) 0.0311(5) Uani 1 1 d . . . . .
C35 C 1.0119(2) 0.78445(18) 0.69149(11) 0.0269(4) Uani 1 1 d . . . . .
H35 H 1.028138 0.855620 0.714775 0.032 Uiso 1 1 calc R U . . .
C36 C 0.89084(19) 0.72148(17) 0.65349(10) 0.0217(4) Uani 1 1 d . . . . .
C37 C 1.2428(2) 0.8250(2) 0.73721(16) 0.0432(6) Uani 1 1 d . . . . .
C38 C 1.2555(3) 0.8663(3) 0.81685(19) 0.0685(10) Uani 1 1 d . . . . .
H38A H 1.192953 0.899180 0.817264 0.103 Uiso 1 1 calc R U . . .
H38B H 1.337514 0.919473 0.841485 0.103 Uiso 1 1 calc R U . . .
H38C H 1.244209 0.806688 0.842743 0.103 Uiso 1 1 calc R U . . .
C39 C 1.2680(2) 0.9205(2) 0.6989(2) 0.0543(8) Uani 1 1 d . . . . .
H39A H 1.261616 0.895427 0.648132 0.081 Uiso 1 1 calc R U . . .
H39B H 1.350925 0.971150 0.725305 0.081 Uiso 1 1 calc R U . . .
H39C H 1.207532 0.955997 0.698987 0.081 Uiso 1 1 calc R U . . .
C40 C 1.3369(2) 0.7703(3) 0.7361(2) 0.0600(9) Uani 1 1 d . . . . .
H40A H 1.324610 0.711760 0.762854 0.090 Uiso 1 1 calc R U . . .
H40B H 1.419989 0.822164 0.759638 0.090 Uiso 1 1 calc R U . . .
H40C H 1.326468 0.741956 0.685093 0.090 Uiso 1 1 calc R U . . .
C41 C 0.5159(2) 0.20282(17) 0.48558(11) 0.0254(4) Uani 1 1 d . . . . .
H41 H 0.499829 0.215327 0.530423 0.030 Uiso 1 1 calc R U . . .
C42 C 0.4704(3) 0.0872(2) 0.36993(14) 0.0467(7) Uani 1 1 d . . . . .
H42A H 0.518969 0.153484 0.359787 0.070 Uiso 1 1 calc R U . . .
H42B H 0.388710 0.059228 0.332459 0.070 Uiso 1 1 calc R U . . .
H42C H 0.511976 0.034481 0.368905 0.070 Uiso 1 1 calc R U . . .
C43 C 0.3661(2) 0.0265(2) 0.45931(16) 0.0429(6) Uani 1 1 d . . . . .
H43A H 0.372207 0.046484 0.510741 0.064 Uiso 1 1 calc R U . . .
H43B H 0.380141 -0.041681 0.451746 0.064 Uiso 1 1 calc R U . . .
H43C H 0.283946 0.019244 0.427199 0.064 Uiso 1 1 calc R U . . .
C44 C 0.2077(2) 0.30920(18) 0.54801(11) 0.0273(5) Uani 1 1 d . . . . .
H44 H 0.182073 0.364860 0.529763 0.033 Uiso 1 1 calc R U . . .
C45 C 0.1596(3) 0.1249(3) 0.5591(2) 0.0598(8) Uani 1 1 d . . . . .
H45A H 0.141938 0.069530 0.516428 0.090 Uiso 1 1 calc R U . . .
H45B H 0.113092 0.095028 0.590853 0.090 Uiso 1 1 calc R U . . .
H45C H 0.247790 0.150507 0.586724 0.090 Uiso 1 1 calc R U . . .
C46 C -0.0036(2) 0.1920(3) 0.49261(15) 0.0480(7) Uani 1 1 d . . . . .
H46A H -0.014353 0.258300 0.479860 0.072 Uiso 1 1 calc R U . . .
H46B H -0.055445 0.164399 0.522192 0.072 Uiso 1 1 calc R U . . .
H46C H -0.027281 0.139056 0.447506 0.072 Uiso 1 1 calc R U . . .


_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
S1 O3 1.4327(16) . ?
S1 O4 1.4657(15) . ?
S1 C26 1.749(2) . ?
S1 C32 1.754(2) . ?
S2 O1 1.4456(15) . ?
S2 O2 1.4355(14) . ?
S2 C2 1.773(2) . ?
S2 C36 1.763(2) . ?
S3 O5 1.4460(15) . ?
S3 O6 1.4389(14) . ?
S3 C16 1.7749(19) . ?
S3 C22 1.785(2) . ?
S4 O7 1.4362(14) . ?
S4 O8 1.4688(13) . ?
S4 C6 1.751(2) . ?
S4 C12 1.746(2) . ?
Al1 O8 2.0829(14) . ?
Al1 O11 1.8367(15) . ?
Al1 O12 1.8437(15) . ?
Al1 O13 1.8338(14) . ?
Al1 O14 1.8744(15) 2_666 ?
Al1 O16 1.9169(16) . ?
Al2 O4 2.0466(15) . ?
Al2 O9 1.8383(15) . ?
Al2 O10 1.8660(15) . ?
Al2 O13 1.8440(15) . ?
Al2 O14 1.8801(15) . ?
Al2 O15 1.9210(15) . ?
O9 C31 1.284(2) . ?
O10 C21 1.290(2) . ?
O11 C11 1.280(2) . ?
O12 C1 1.290(2) . ?
O13 H13 0.9500 . ?
O14 H14 0.9500 . ?
O15 C41 1.255(3) . ?
O16 C44 1.231(3) . ?
N1 C44 1.327(3) . ?
N1 C45 1.448(4) . ?
N1 C46 1.448(4) . ?
N2 C41 1.316(3) . ?
N2 C42 1.450(3) . ?
N2 C43 1.451(4) . ?
C1 C2 1.419(3) . ?
C1 C6 1.420(3) . ?
C2 C3 1.399(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(3) . ?
C4 C5 1.397(3) . ?
C4 C7 1.536(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(3) . ?
C7 C8 1.525(3) . ?
C7 C9 1.535(3) . ?
C7 C10 1.534(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.423(3) . ?
C11 C16 1.428(3) . ?
C12 C13 1.393(3) . ?
C13 H13A 0.9500 . ?
C13 C14 1.394(3) . ?
C14 C15 1.389(3) . ?
C14 C17 1.533(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(3) . ?
C17 C18 1.509(4) . ?
C17 C19 1.549(5) . ?
C17 C20 1.519(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.426(3) . ?
C21 C26 1.418(3) . ?
C22 C23 1.384(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.404(3) . ?
C24 C25 1.391(3) . ?
C24 C27 1.533(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(3) . ?
C27 C28 1.543(3) . ?
C27 C29 1.530(4) . ?
C27 C30 1.521(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.418(3) . ?
C31 C36 1.433(3) . ?
C32 C33 1.399(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(3) . ?
C34 C35 1.395(3) . ?
C34 C37 1.537(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(3) . ?
C37 C38 1.532(5) . ?
C37 C39 1.537(4) . ?
C37 C40 1.523(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 O4 116.39(9) . . ?
O3 S1 C26 108.66(10) . . ?
O3 S1 C32 109.14(10) . . ?
O4 S1 C26 106.91(9) . . ?
O4 S1 C32 107.60(9) . . ?
C26 S1 C32 107.83(9) . . ?
O1 S2 C2 106.01(9) . . ?
O1 S2 C36 105.95(9) . . ?
O2 S2 O1 116.72(9) . . ?
O2 S2 C2 110.82(9) . . ?
O2 S2 C36 109.17(9) . . ?
C36 S2 C2 107.73(9) . . ?
O5 S3 C16 105.51(8) . . ?
O5 S3 C22 105.23(9) . . ?
O6 S3 O5 117.39(9) . . ?
O6 S3 C16 109.99(9) . . ?
O6 S3 C22 109.91(9) . . ?
C16 S3 C22 108.38(9) . . ?
O7 S4 O8 116.23(8) . . ?
O7 S4 C6 108.69(9) . . ?
O7 S4 C12 109.09(9) . . ?
O8 S4 C6 106.62(8) . . ?
O8 S4 C12 107.38(8) . . ?
C12 S4 C6 108.61(10) . . ?
O11 Al1 O8 86.97(6) . . ?
O11 Al1 O12 91.87(7) . . ?
O11 Al1 O14 169.93(7) . 2_666 ?
O11 Al1 O16 84.65(7) . . ?
O12 Al1 O8 87.44(6) . . ?
O12 Al1 O14 91.26(7) . 2_666 ?
O12 Al1 O16 171.59(7) . . ?
O13 Al1 O8 177.14(6) . . ?
O13 Al1 O11 93.30(6) . . ?
O13 Al1 O12 95.39(6) . . ?
O13 Al1 O14 95.93(6) . 2_666 ?
O13 Al1 O16 92.46(6) . . ?
O14 Al1 O8 83.61(6) 2_666 . ?
O14 Al1 O16 90.92(7) 2_666 . ?
O16 Al1 O8 84.73(6) . . ?
O9 Al2 O4 87.37(6) . . ?
O9 Al2 O10 93.25(7) . . ?
O9 Al2 O13 94.12(6) . . ?
O9 Al2 O14 90.10(7) . . ?
O9 Al2 O15 172.10(7) . . ?
O10 Al2 O4 86.67(6) . . ?
O10 Al2 O14 171.74(7) . . ?
O10 Al2 O15 88.61(7) . . ?
O13 Al2 O4 178.15(7) . . ?
O13 Al2 O10 92.16(6) . . ?
O13 Al2 O14 95.13(6) . . ?
O13 Al2 O15 93.48(7) . . ?
O14 Al2 O4 85.95(6) . . ?
O14 Al2 O15 87.08(7) . . ?
O15 Al2 O4 85.07(6) . . ?
S1 O4 Al2 121.21(8) . . ?
S4 O8 Al1 120.06(8) . . ?
C31 O9 Al2 137.32(14) . . ?
C21 O10 Al2 138.09(13) . . ?
C11 O11 Al1 138.54(13) . . ?
C1 O12 Al1 137.97(14) . . ?
Al1 O13 Al2 137.81(7) . . ?
Al1 O13 H13 111.1 . . ?
Al2 O13 H13 111.1 . . ?
Al1 O14 Al2 140.20(8) 2_666 . ?
Al1 O14 H14 109.9 2_666 . ?
Al2 O14 H14 109.9 . . ?
C41 O15 Al2 121.49(13) . . ?
C44 O16 Al1 132.44(16) . . ?
C44 N1 C45 120.4(2) . . ?
C44 N1 C46 121.3(2) . . ?
C45 N1 C46 118.3(2) . . ?
C41 N2 C42 121.2(2) . . ?
C41 N2 C43 121.2(2) . . ?
C42 N2 C43 117.1(2) . . ?
O12 C1 C2 122.00(17) . . ?
O12 C1 C6 124.01(19) . . ?
C2 C1 C6 113.99(16) . . ?
C1 C2 S2 120.79(14) . . ?
C3 C2 S2 116.91(16) . . ?
C3 C2 C1 122.26(18) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.44(19) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C5 116.30(17) . . ?
C3 C4 C7 123.87(19) . . ?
C5 C4 C7 119.82(18) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.71(18) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 S4 119.16(14) . . ?
C5 C6 S4 117.54(15) . . ?
C5 C6 C1 123.30(19) . . ?
C8 C7 C4 111.55(18) . . ?
C8 C7 C9 108.1(2) . . ?
C8 C7 C10 109.2(2) . . ?
C9 C7 C4 109.40(17) . . ?
C10 C7 C4 109.23(19) . . ?
C10 C7 C9 109.4(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 . . ?
O11 C11 C12 124.22(18) . . ?
O11 C11 C16 121.97(16) . . ?
C12 C11 C16 113.81(16) . . ?
C11 C12 S4 119.40(14) . . ?
C13 C12 S4 117.28(15) . . ?
C13 C12 C11 123.30(19) . . ?
C12 C13 H13A 119.3 . . ?
C12 C13 C14 121.45(18) . . ?
C14 C13 H13A 119.3 . . ?
C13 C14 C17 120.52(19) . . ?
C15 C14 C13 116.62(18) . . ?
C15 C14 C17 122.8(2) . . ?
C14 C15 H15 118.6 . . ?
C14 C15 C16 122.8(2) . . ?
C16 C15 H15 118.6 . . ?
C11 C16 S3 122.01(13) . . ?
C15 C16 S3 115.80(15) . . ?
C15 C16 C11 122.05(17) . . ?
C14 C17 C19 108.2(2) . . ?
C18 C17 C14 111.5(2) . . ?
C18 C17 C19 110.6(4) . . ?
C18 C17 C20 108.5(3) . . ?
C20 C17 C14 110.4(2) . . ?
C20 C17 C19 107.6(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O10 C21 C22 122.07(18) . . ?
O10 C21 C26 123.92(18) . . ?
C26 C21 C22 114.00(17) . . ?
C21 C22 S3 122.25(15) . . ?
C23 C22 S3 116.14(15) . . ?
C23 C22 C21 121.58(18) . . ?
C22 C23 H23 118.4 . . ?
C22 C23 C24 123.26(19) . . ?
C24 C23 H23 118.4 . . ?
C23 C24 C27 120.33(19) . . ?
C25 C24 C23 116.24(18) . . ?
C25 C24 C27 123.42(19) . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 120.99(19) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 S1 118.25(15) . . ?
C25 C26 S1 117.82(16) . . ?
C25 C26 C21 123.93(19) . . ?
C24 C27 C28 109.1(2) . . ?
C29 C27 C24 109.33(18) . . ?
C29 C27 C28 108.8(2) . . ?
C30 C27 C24 111.99(19) . . ?
C30 C27 C28 108.4(2) . . ?
C30 C27 C29 109.2(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O9 C31 C32 124.89(18) . . ?
O9 C31 C36 121.04(18) . . ?
C32 C31 C36 114.03(18) . . ?
C31 C32 S1 119.34(15) . . ?
C33 C32 S1 117.19(17) . . ?
C33 C32 C31 123.5(2) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.1(2) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 C35 116.5(2) . . ?
C33 C34 C37 123.5(2) . . ?
C35 C34 C37 119.9(2) . . ?
C34 C35 H35 118.4 . . ?
C36 C35 C34 123.2(2) . . ?
C36 C35 H35 118.4 . . ?
C31 C36 S2 121.81(15) . . ?
C35 C36 S2 116.46(16) . . ?
C35 C36 C31 121.62(19) . . ?
C34 C37 C39 109.0(2) . . ?
C38 C37 C34 109.2(3) . . ?
C38 C37 C39 108.6(3) . . ?
C40 C37 C34 111.4(2) . . ?
C40 C37 C38 109.8(3) . . ?
C40 C37 C39 108.8(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O15 C41 N2 122.8(2) . . ?
O15 C41 H41 118.6 . . ?
N2 C41 H41 118.6 . . ?
N2 C42 H42A 109.5 . . ?
N2 C42 H42B 109.5 . . ?
N2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N2 C43 H43A 109.5 . . ?
N2 C43 H43B 109.5 . . ?
N2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O16 C44 N1 123.0(2) . . ?
O16 C44 H44 118.5 . . ?
N1 C44 H44 118.5 . . ?
N1 C45 H45A 109.5 . . ?
N1 C45 H45B 109.5 . . ?
N1 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N1 C46 H46A 109.5 . . ?
N1 C46 H46B 109.5 . . ?
N1 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
S1 C32 C33 C34 179.46(18) . . . . ?
S2 C2 C3 C4 177.20(16) . . . . ?
S3 C22 C23 C24 178.04(15) . . . . ?
S4 C12 C13 C14 178.88(17) . . . . ?
Al1 O11 C11 C12 -7.8(3) . . . . ?
Al1 O11 C11 C16 172.37(15) . . . . ?
Al1 O12 C1 C2 -165.67(16) . . . . ?
Al1 O12 C1 C6 14.9(3) . . . . ?
Al1 O16 C44 N1 -178.77(15) . . . . ?
Al2 O9 C31 C32 1.2(3) . . . . ?
Al2 O9 C31 C36 178.78(14) . . . . ?
Al2 O10 C21 C22 -165.48(15) . . . . ?
Al2 O10 C21 C26 15.7(3) . . . . ?
Al2 O15 C41 N2 173.34(16) . . . . ?
O1 S2 C2 C1 166.70(16) . . . . ?
O1 S2 C2 C3 -11.02(18) . . . . ?
O1 S2 C36 C31 -158.97(15) . . . . ?
O1 S2 C36 C35 17.32(18) . . . . ?
O2 S2 C2 C1 39.13(19) . . . . ?
O2 S2 C2 C3 -138.58(16) . . . . ?
O2 S2 C36 C31 -32.49(19) . . . . ?
O2 S2 C36 C35 143.79(16) . . . . ?
O3 S1 O4 Al2 -178.30(10) . . . . ?
O3 S1 C26 C21 -160.66(15) . . . . ?
O3 S1 C26 C25 19.52(19) . . . . ?
O3 S1 C32 C31 155.65(15) . . . . ?
O3 S1 C32 C33 -24.20(19) . . . . ?
O4 S1 C26 C21 -34.29(17) . . . . ?
O4 S1 C26 C25 145.90(15) . . . . ?
O4 S1 C32 C31 28.52(18) . . . . ?
O4 S1 C32 C33 -151.34(16) . . . . ?
O4 Al2 O9 C31 -19.33(19) . . . . ?
O4 Al2 O10 C21 4.0(2) . . . . ?
O4 Al2 O14 Al1 -162.82(14) . . . 2_666 ?
O5 S3 C16 C11 -163.61(16) . . . . ?
O5 S3 C16 C15 12.30(18) . . . . ?
O5 S3 C22 C21 167.50(15) . . . . ?
O5 S3 C22 C23 -10.53(17) . . . . ?
O6 S3 C16 C11 -36.10(19) . . . . ?
O6 S3 C16 C15 139.82(16) . . . . ?
O6 S3 C22 C21 40.23(18) . . . . ?
O6 S3 C22 C23 -137.80(15) . . . . ?
O7 S4 O8 Al1 -179.65(9) . . . . ?
O7 S4 C6 C1 -160.38(15) . . . . ?
O7 S4 C6 C5 18.62(19) . . . . ?
O7 S4 C12 C11 157.18(15) . . . . ?
O7 S4 C12 C13 -21.13(19) . . . . ?
O8 S4 C6 C1 -34.38(18) . . . . ?
O8 S4 C6 C5 144.63(16) . . . . ?
O8 S4 C12 C11 30.42(18) . . . . ?
O8 S4 C12 C13 -147.88(16) . . . . ?
O8 Al1 O11 C11 -12.4(2) . . . . ?
O8 Al1 O12 C1 4.8(2) . . . . ?
O9 Al2 O10 C21 -83.2(2) . . . . ?
O9 Al2 O13 Al1 -44.71(13) . . . . ?
O9 Al2 O14 Al1 -75.46(14) . . . 2_666 ?
O9 C31 C32 S1 -1.0(3) . . . . ?
O9 C31 C32 C33 178.84(19) . . . . ?
O9 C31 C36 S2 -3.5(3) . . . . ?
O9 C31 C36 C35 -179.65(18) . . . . ?
O10 Al2 O9 C31 67.2(2) . . . . ?
O10 Al2 O13 Al1 48.71(13) . . . . ?
O10 C21 C22 S3 3.6(3) . . . . ?
O10 C21 C22 C23 -178.49(17) . . . . ?
O10 C21 C26 S1 -1.7(3) . . . . ?
O10 C21 C26 C25 178.10(18) . . . . ?
O11 Al1 O12 C1 -82.1(2) . . . . ?
O11 Al1 O13 Al2 -50.66(13) . . . . ?
O11 C11 C12 S4 2.2(3) . . . . ?
O11 C11 C12 C13 -179.60(19) . . . . ?
O11 C11 C16 S3 -5.4(3) . . . . ?
O11 C11 C16 C15 178.92(19) . . . . ?
O12 Al1 O11 C11 74.9(2) . . . . ?
O12 Al1 O13 Al2 41.53(13) . . . . ?
O12 C1 C2 S2 2.9(3) . . . . ?
O12 C1 C2 C3 -179.47(19) . . . . ?
O12 C1 C6 S4 -1.7(3) . . . . ?
O12 C1 C6 C5 179.36(19) . . . . ?
O13 Al1 O11 C11 170.4(2) . . . . ?
O13 Al1 O12 C1 -175.6(2) . . . . ?
O13 Al2 O9 C31 159.59(19) . . . . ?
O13 Al2 O10 C21 -177.4(2) . . . . ?
O13 Al2 O14 Al1 18.69(14) . . . 2_666 ?
O14 Al1 O11 C11 -33.2(5) 2_666 . . . ?
O14 Al1 O12 C1 88.3(2) 2_666 . . . ?
O14 Al1 O13 Al2 133.37(12) 2_666 . . . ?
O14 Al2 O9 C31 -105.26(19) . . . . ?
O14 Al2 O13 Al1 -135.18(12) . . . . ?
O15 Al2 O10 C21 89.1(2) . . . . ?
O15 Al2 O13 Al1 137.45(12) . . . . ?
O15 Al2 O14 Al1 111.92(14) . . . 2_666 ?
O16 Al1 O11 C11 -97.4(2) . . . . ?
O16 Al1 O13 Al2 -135.44(12) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C2 S2 C36 C31 87.92(17) . . . . ?
C2 S2 C36 C35 -95.79(17) . . . . ?
C2 C1 C6 S4 178.88(14) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
C2 C3 C4 C5 1.0(3) . . . . ?
C2 C3 C4 C7 -178.05(19) . . . . ?
C3 C4 C5 C6 -1.1(3) . . . . ?
C3 C4 C7 C8 0.0(3) . . . . ?
C3 C4 C7 C9 119.5(2) . . . . ?
C3 C4 C7 C10 -120.8(2) . . . . ?
C4 C5 C6 S4 -178.29(16) . . . . ?
C4 C5 C6 C1 0.7(3) . . . . ?
C5 C4 C7 C8 -179.1(2) . . . . ?
C5 C4 C7 C9 -59.5(3) . . . . ?
C5 C4 C7 C10 60.1(3) . . . . ?
C6 S4 O8 Al1 59.03(11) . . . . ?
C6 S4 C12 C11 -84.51(17) . . . . ?
C6 S4 C12 C13 97.18(17) . . . . ?
C6 C1 C2 S2 -177.62(14) . . . . ?
C6 C1 C2 C3 0.0(3) . . . . ?
C7 C4 C5 C6 178.01(19) . . . . ?
C11 C12 C13 C14 0.6(3) . . . . ?
C12 S4 O8 Al1 -57.22(12) . . . . ?
C12 S4 C6 C1 81.05(17) . . . . ?
C12 S4 C6 C5 -99.94(17) . . . . ?
C12 C11 C16 S3 174.73(14) . . . . ?
C12 C11 C16 C15 -0.9(3) . . . . ?
C12 C13 C14 C15 -0.8(3) . . . . ?
C12 C13 C14 C17 -177.8(2) . . . . ?
C13 C14 C15 C16 0.1(3) . . . . ?
C13 C14 C17 C18 -173.4(4) . . . . ?
C13 C14 C17 C19 64.8(3) . . . . ?
C13 C14 C17 C20 -52.7(3) . . . . ?
C14 C15 C16 S3 -175.13(18) . . . . ?
C14 C15 C16 C11 0.8(3) . . . . ?
C15 C14 C17 C18 9.8(5) . . . . ?
C15 C14 C17 C19 -112.0(3) . . . . ?
C15 C14 C17 C20 130.5(3) . . . . ?
C16 S3 C22 C21 -80.01(17) . . . . ?
C16 S3 C22 C23 101.96(16) . . . . ?
C16 C11 C12 S4 -177.96(14) . . . . ?
C16 C11 C12 C13 0.2(3) . . . . ?
C17 C14 C15 C16 177.0(2) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C22 S3 C16 C11 84.09(18) . . . . ?
C22 S3 C16 C15 -100.00(17) . . . . ?
C22 C21 C26 S1 179.38(13) . . . . ?
C22 C21 C26 C25 -0.8(3) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C22 C23 C24 C27 -179.29(19) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C23 C24 C27 C28 -55.4(3) . . . . ?
C23 C24 C27 C29 63.4(3) . . . . ?
C23 C24 C27 C30 -175.4(2) . . . . ?
C24 C25 C26 S1 -179.47(15) . . . . ?
C24 C25 C26 C21 0.7(3) . . . . ?
C25 C24 C27 C28 125.5(2) . . . . ?
C25 C24 C27 C29 -115.7(2) . . . . ?
C25 C24 C27 C30 5.5(3) . . . . ?
C26 S1 O4 Al2 60.08(12) . . . . ?
C26 S1 C32 C31 -86.49(17) . . . . ?
C26 S1 C32 C33 93.66(18) . . . . ?
C26 C21 C22 S3 -177.47(14) . . . . ?
C26 C21 C22 C23 0.4(3) . . . . ?
C27 C24 C25 C26 178.92(19) . . . . ?
C31 C32 C33 C34 -0.4(3) . . . . ?
C32 S1 O4 Al2 -55.53(12) . . . . ?
C32 S1 C26 C21 81.16(17) . . . . ?
C32 S1 C26 C25 -98.65(17) . . . . ?
C32 C31 C36 S2 174.30(14) . . . . ?
C32 C31 C36 C35 -1.8(3) . . . . ?
C32 C33 C34 C35 0.3(3) . . . . ?
C32 C33 C34 C37 -177.8(2) . . . . ?
C33 C34 C35 C36 -1.0(3) . . . . ?
C33 C34 C37 C38 -122.6(3) . . . . ?
C33 C34 C37 C39 119.0(3) . . . . ?
C33 C34 C37 C40 -1.1(4) . . . . ?
C34 C35 C36 S2 -174.40(18) . . . . ?
C34 C35 C36 C31 1.9(3) . . . . ?
C35 C34 C37 C38 59.4(3) . . . . ?
C35 C34 C37 C39 -59.0(3) . . . . ?
C35 C34 C37 C40 -179.1(3) . . . . ?
C36 S2 C2 C1 -80.23(18) . . . . ?
C36 S2 C2 C3 102.05(17) . . . . ?
C36 C31 C32 S1 -178.75(14) . . . . ?
C36 C31 C32 C33 1.1(3) . . . . ?
C37 C34 C35 C36 177.1(2) . . . . ?
C42 N2 C41 O15 -5.4(3) . . . . ?
C43 N2 C41 O15 -176.6(2) . . . . ?
C45 N1 C44 O16 -2.0(4) . . . . ?
C46 N1 C44 O16 -179.9(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 373.0 90.2 ?
2 0.266 0.847 0.530 7.2 0.0 ?
3 0.500 0.000 0.000 111.3 0.0 ?
4 0.734 0.153 0.470 7.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.340
_oxdiff_exptl_absorpt_empirical_full_min 0.228
