# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_sg_533_22ndmarch
_database_code_depnum_ccdc_archive 'CCDC 2541601'
loop_
_audit_author_name
_audit_author_address
'Debabrata Mukherjee'
;Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2026-03-27 deposited with the CCDC.	2026-05-19 downloaded from the CCDC.
;
_audit_creation_date             2023-05-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H51 Al N2 O2, C7 H8'
_chemical_formula_sum            'C42 H59 Al N2 O2'
_chemical_formula_weight         650.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Al'
_chemical_oxdiff_usercomment     100K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.4150(2)
_cell_length_b                   16.7769(3)
_cell_length_c                   19.3270(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.195(2)
_cell_angle_gamma                90
_cell_volume                     3919.25(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21598
_cell_measurement_temperature    105(8)
_cell_measurement_theta_max      67.9910
_cell_measurement_theta_min      3.4820
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.896
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.082
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41208
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.356
_diffrn_reflns_theta_min         3.530
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      105(8)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  78.00   0.50    1.39    --   40.58-104.00 -16.00  120
  2  ω    -82.00 -12.00   0.50    5.58    --  -82.50 104.00  84.00  140
  3  ω   -153.00 -83.00   0.50    5.58    --  -82.50-104.00 -16.00  140
  4  ω    105.00 167.00   0.50    5.58    --   96.35 104.00  84.00  124
  5  ω     26.00 108.00   0.50    5.58    --   96.35-104.00 -16.00  164
  6  ω    -24.00  35.00   0.50    1.39    --  -40.58  12.00-150.00  118
  7  ω    -43.00  26.00   0.50    1.39    --  -40.58  38.00  60.00  138
  8  ω    -78.00   4.00   0.50    1.39    --  -40.58 104.00  84.00  164
  9  ω    -31.00  30.00   0.50    1.39    --  -40.58  25.00 -90.00  122
 10  ω    -31.00  30.00   0.50    1.39    --  -40.58  25.00   0.00  122
 11  ω    -24.00  35.00   0.50    1.39    --  -40.58  12.00 120.00  118
 12  ω    -31.00  30.00   0.50    1.39    --  -40.58  25.00  30.00  122
 13  ω    -35.00  24.00   0.50    1.39    --   40.58 -12.00   0.00  118
 14  ω    -25.00  43.00   0.50    1.39    --   40.58 -38.00  60.00  136
 15  ω    -47.00 -15.00   0.50    5.58    --  -82.50  42.00 120.00   64
 16  ω    -47.00 -15.00   0.50    5.58    --  -82.50  42.00  30.00   64
 17  ω   -150.00 -66.00   0.50    5.58    --  -82.50 -42.00 -60.00  168
 18  ω   -149.00 -63.00   0.50    5.58    --  -82.50 -50.00  30.00  172
 19  ω    -68.00 -14.00   0.50    5.58    --  -82.50  59.00  60.00  108
 20  ω     28.00  68.00   0.50    5.58    --   96.35 -59.00  60.00   80
 21  ω     29.00  83.00   0.50    5.58    --   96.35 -68.00  60.00  108
 22  ω     26.00 127.00   0.50    5.58    --   96.35 -87.00   0.00  202
 23  ω     71.00 170.00   0.50    5.58    --   96.35  17.00-120.00  198
 24  ω     99.00 160.00   0.50    5.58    --   96.35 117.00 -60.00  122
 25  ω     81.00 165.00   0.50    5.58    --   96.35 145.00  30.00  168
 26  ω     29.00  83.00   0.50    5.58    --   96.35 -68.00  30.00  108
 27  ω     99.00 160.00   0.50    5.58    --   96.35 117.00 -30.00  122
 28  ω     44.00 127.00   0.50    5.58    --   96.35-145.00 -60.00  166
 29  ω     28.00  68.00   0.50    5.58    --   96.35 -59.00  30.00   80
 30  ω     30.00  57.00   0.50    5.58    --   96.35 -50.00  30.00   54
 31  ω     72.00 164.00   0.50    5.58    --   96.35  68.00 -90.00  184
 32  ω     29.00  83.00   0.50    5.58    --   96.35 -68.00 -60.00  108
 33  ω     30.00  57.00   0.50    5.58    --   96.35 -50.00 120.00   54
 34  ω     28.00  68.00   0.50    5.58    --   96.35 -59.00   0.00   80
 35  ω     30.00  57.00   0.50    5.58    --   96.35 -50.00 -90.00   54
 36  ω     30.00  57.00   0.50    5.58    --   96.35 -50.00-180.00   54
 37  ω     28.00  68.00   0.50    5.58    --   96.35 -59.00 120.00   80
 38  ω   -108.00 -17.00   0.50    1.39    --  -40.58 -64.00-180.00  182
 39  ω   -109.00 -14.00   0.50    1.39    --  -40.58 -77.00 120.00  190
 40  ω   -109.00 -14.00   0.50    1.39    --  -40.58 -77.00 -90.00  190
 41  ω   -108.00 -17.00   0.50    1.39    --  -40.58 -64.00  60.00  182
 42  ω   -109.00 -14.00   0.50    1.39    --  -40.58 -77.00   0.00  190
 43  ω   -109.00 -14.00   0.50    1.39    --  -40.58 -77.00 -30.00  190
 44  ω    -64.00  27.00   0.50    1.39    --  -40.58  64.00 -90.00  182
 45  ω   -109.00 -14.00   0.50    1.39    --  -40.58 -77.00-120.00  190
 46  ω   -109.00 -14.00   0.50    1.39    --  -40.58 -77.00  60.00  190
 47  ω   -109.00 -14.00   0.50    1.39    --  -40.58 -77.00-180.00  190
 48  ω   -109.00 -14.00   0.50    1.39    --  -40.58 -77.00 150.00  190
 49  ω     83.00 108.00   0.50    5.58    --   96.35  33.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0614966000
_diffrn_orient_matrix_UB_12      0.0723675000
_diffrn_orient_matrix_UB_13      0.0395129000
_diffrn_orient_matrix_UB_21      -0.1054965000
_diffrn_orient_matrix_UB_22      0.0507628000
_diffrn_orient_matrix_UB_23      -0.0230510000
_diffrn_orient_matrix_UB_31      -0.0364470000
_diffrn_orient_matrix_UB_32      -0.0248784000
_diffrn_orient_matrix_UB_33      0.0679193000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5777
_reflns_number_total             7089
_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 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         7089
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      1.108
_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)+(0.0852P)²+3.8244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.1938
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00K(H00K)
2.b Secondary CH2 refined with riding coordinates:
 C00M(H00B,H00C)
2.c Aromatic/amide H refined with riding coordinates:
 C007(H007), C00A(H00A), C00E(H00E), C00L(H00L), C00N(H00N), C00R(H00R),
 C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01P)
2.d Idealised Me refined as rotating group:
 C00O(H00D,H00F,H00G), C00Q(H00H,H00I,H00J), C00T(H00M,H00O,H00P), C00U(H00Q,
 H00S,H00T), C00V(H00U,H00V,H00W), C00W(H00X,H00Y,H), C00X(H00Z,HA,HB),
 C00Y(H00,HC,HD), C00Z(H1,HE,HF), C010(H01A,H01B,H01C), C011(H01D,H01E,H01F),
 C012(H01G,H01H,H01I), C013(H01J,H01K,H01L), C015(H01M,H01N,H01O), C01B(H01Q,
 H01R,H01S)
;
_atom_sites_solution_hydrogens   geom
_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
Al01 Al 0.73921(6) 0.44068(5) 0.68961(5) 0.0358(2) Uani 1 1 d . . . . .
O002 O 0.59868(15) 0.45070(11) 0.68554(11) 0.0388(5) Uani 1 1 d . . . . .
O003 O 0.79587(15) 0.35821(11) 0.74268(10) 0.0379(4) Uani 1 1 d . . . . .
N004 N 0.63724(18) 0.42961(14) 0.48409(12) 0.0366(5) Uani 1 1 d . . . . .
N005 N 0.55453(17) 0.35534(13) 0.54731(12) 0.0344(5) Uani 1 1 d . . . . .
C006 C 0.84955(19) 0.22038(16) 0.73811(13) 0.0300(5) Uani 1 1 d . . . . .
C007 C 0.3254(2) 0.43185(16) 0.72308(14) 0.0347(6) Uani 1 1 d . . . . .
H007 H 0.281206 0.457074 0.750873 0.042 Uiso 1 1 calc R U . . .
C008 C 0.81324(19) 0.29311(15) 0.70465(14) 0.0315(6) Uani 1 1 d . . . . .
C009 C 0.2784(2) 0.37009(16) 0.67839(14) 0.0339(6) Uani 1 1 d . . . . .
C00A C 0.86690(19) 0.15750(15) 0.69427(13) 0.0301(5) Uani 1 1 d . . . . .
H00A H 0.892353 0.108172 0.716135 0.036 Uiso 1 1 calc R U . . .
C00B C 0.6545(2) 0.38651(15) 0.54494(14) 0.0337(6) Uani 1 1 d . . . . .
C00C C 0.4977(2) 0.42212(16) 0.68739(14) 0.0335(6) Uani 1 1 d . . . . .
C00D C 0.84910(19) 0.16276(15) 0.62028(13) 0.0293(5) Uani 1 1 d . . . . .
C00E C 0.81148(19) 0.23582(15) 0.58960(13) 0.0307(5) Uani 1 1 d . . . . .
H00E H 0.797919 0.241429 0.539437 0.037 Uiso 1 1 calc R U . . .
C00F C 0.4336(2) 0.45912(16) 0.72964(14) 0.0340(6) Uani 1 1 d . . . . .
C00G C 0.4552(2) 0.35626(15) 0.64525(15) 0.0334(6) Uani 1 1 d . . . . .
C00H C 0.8741(2) 0.09387(16) 0.57410(13) 0.0331(6) Uani 1 1 d . . . . .
C00I C 0.7933(2) 0.30056(15) 0.63016(14) 0.0314(5) Uani 1 1 d . . . . .
C00J C 0.8711(2) 0.21188(17) 0.81908(14) 0.0359(6) Uani 1 1 d . . . . .
C00K C 0.7568(2) 0.38247(16) 0.59905(15) 0.0347(6) Uani 1 1 d . . . . .
H00K H 0.817922 0.407548 0.580808 0.042 Uiso 1 1 calc R U . . .
C00L C 0.3469(2) 0.33157(16) 0.64069(14) 0.0346(6) Uani 1 1 d . . . . .
H00L H 0.318768 0.287464 0.611256 0.041 Uiso 1 1 calc R U . . .
C00M C 0.5272(2) 0.31026(16) 0.60627(15) 0.0357(6) Uani 1 1 d . . . . .
H00B H 0.596708 0.295271 0.640267 0.043 Uiso 1 1 calc R U . . .
H00C H 0.488715 0.260479 0.587348 0.043 Uiso 1 1 calc R U . . .
C00N C 0.4760(2) 0.37904(17) 0.48794(15) 0.0399(6) Uani 1 1 d . . . . .
H00N H 0.399906 0.364844 0.476943 0.048 Uiso 1 1 calc R U . . .
C00O C 0.8954(2) 0.01550(17) 0.61494(15) 0.0414(7) Uani 1 1 d . . . . .
H00D H 0.960987 0.020937 0.653961 0.062 Uiso 1 1 calc R U . . .
H00F H 0.907590 -0.027023 0.582824 0.062 Uiso 1 1 calc R U . . .
H00G H 0.831164 0.002228 0.634284 0.062 Uiso 1 1 calc R U . . .
C00P C 0.4828(2) 0.52538(17) 0.78291(16) 0.0403(6) Uani 1 1 d . . . . .
C00Q C 0.7648(2) 0.23015(19) 0.84441(16) 0.0437(7) Uani 1 1 d . . . . .
H00H H 0.740097 0.284459 0.830294 0.066 Uiso 1 1 calc R U . . .
H00I H 0.779761 0.225473 0.896269 0.066 Uiso 1 1 calc R U . . .
H00J H 0.706914 0.192165 0.822780 0.066 Uiso 1 1 calc R U . . .
C00R C 0.5265(2) 0.42559(18) 0.44879(15) 0.0409(7) Uani 1 1 d . . . . .
H00R H 0.493125 0.450986 0.405246 0.049 Uiso 1 1 calc R U . . .
C00S C 0.1577(2) 0.34303(17) 0.66966(15) 0.0381(6) Uani 1 1 d . . . . .
C00T C 0.7212(2) 0.47607(19) 0.46027(17) 0.0455(7) Uani 1 1 d . . . . .
H00M H 0.746753 0.519465 0.493967 0.068 Uiso 1 1 calc R U . . .
H00O H 0.689553 0.498411 0.413174 0.068 Uiso 1 1 calc R U . . .
H00P H 0.783867 0.441543 0.457668 0.068 Uiso 1 1 calc R U . . .
C00U C 0.9079(3) 0.1281(2) 0.84423(15) 0.0474(7) Uani 1 1 d . . . . .
H00Q H 0.849713 0.089903 0.823560 0.071 Uiso 1 1 calc R U . . .
H00S H 0.921894 0.125775 0.896183 0.071 Uiso 1 1 calc R U . . .
H00T H 0.975891 0.114653 0.829115 0.071 Uiso 1 1 calc R U . . .
C00V C 0.5159(2) 0.59823(17) 0.74468(18) 0.0473(7) Uani 1 1 d . . . . .
H00U H 0.575786 0.583593 0.721701 0.071 Uiso 1 1 calc R U . . .
H00V H 0.541224 0.640872 0.779218 0.071 Uiso 1 1 calc R U . . .
H00W H 0.451949 0.616820 0.708654 0.071 Uiso 1 1 calc R U . . .
C00W C 0.0988(2) 0.38822(19) 0.71900(19) 0.0486(8) Uani 1 1 d . . . . .
H00X H 0.138152 0.379651 0.768480 0.073 Uiso 1 1 calc R U . . .
H00Y H 0.022729 0.368706 0.712119 0.073 Uiso 1 1 calc R U . . .
H H 0.097881 0.445284 0.708022 0.073 Uiso 1 1 calc R U . . .
C00X C 0.9771(3) 0.11550(19) 0.54675(18) 0.0515(8) Uani 1 1 d . . . . .
H00Z H 0.964526 0.166050 0.520748 0.077 Uiso 1 1 calc R U . . .
HA H 0.991699 0.073372 0.514964 0.077 Uiso 1 1 calc R U . . .
HB H 1.040873 0.120869 0.587064 0.077 Uiso 1 1 calc R U . . .
C00Y C 0.1537(2) 0.25403(18) 0.68686(17) 0.0455(7) Uani 1 1 d . . . . .
H00 H 0.188891 0.223360 0.654902 0.068 Uiso 1 1 calc R U . . .
HC H 0.076464 0.237169 0.680474 0.068 Uiso 1 1 calc R U . . .
HD H 0.193125 0.244657 0.736192 0.068 Uiso 1 1 calc R U . . .
C00Z C 0.5852(2) 0.4932(2) 0.83632(17) 0.0486(7) Uani 1 1 d . . . . .
H1 H 0.562355 0.451773 0.865719 0.073 Uiso 1 1 calc R U . . .
HE H 0.621049 0.536834 0.866787 0.073 Uiso 1 1 calc R U . . .
HF H 0.637308 0.470618 0.810442 0.073 Uiso 1 1 calc R U . . .
C010 C 0.7761(3) 0.08082(19) 0.51037(16) 0.0519(8) Uani 1 1 d . . . . .
H01A H 0.709569 0.068426 0.527507 0.078 Uiso 1 1 calc R U . . .
H01B H 0.792704 0.036383 0.481564 0.078 Uiso 1 1 calc R U . . .
H01C H 0.763581 0.129317 0.481377 0.078 Uiso 1 1 calc R U . . .
C011 C 0.3999(3) 0.5540(2) 0.82527(18) 0.0518(8) Uani 1 1 d . . . . .
H01D H 0.334840 0.576532 0.792678 0.078 Uiso 1 1 calc R U . . .
H01E H 0.434579 0.594838 0.859389 0.078 Uiso 1 1 calc R U . . .
H01F H 0.377254 0.508853 0.850870 0.078 Uiso 1 1 calc R U . . .
C012 C 0.9626(3) 0.2696(2) 0.85463(16) 0.0514(8) Uani 1 1 d . . . . .
H01G H 1.030770 0.257039 0.839460 0.077 Uiso 1 1 calc R U . . .
H01H H 0.975586 0.264274 0.906373 0.077 Uiso 1 1 calc R U . . .
H01I H 0.939926 0.324342 0.840811 0.077 Uiso 1 1 calc R U . . .
C013 C 0.8134(2) 0.54298(18) 0.7131(2) 0.0521(8) Uani 1 1 d . . . . .
H01J H 0.782371 0.582047 0.676180 0.078 Uiso 1 1 calc R U . . .
H01K H 0.892694 0.536723 0.715763 0.078 Uiso 1 1 calc R U . . .
H01L H 0.802243 0.561540 0.759000 0.078 Uiso 1 1 calc R U . . .
C014 C 0.3990(3) 0.2011(2) 0.40284(19) 0.0574(9) Uani 1 1 d . . . . .
C015 C 0.0949(2) 0.3572(2) 0.59274(18) 0.0564(9) Uani 1 1 d . . . . .
H01M H 0.092283 0.414494 0.582566 0.085 Uiso 1 1 calc R U . . .
H01N H 0.019385 0.336555 0.586041 0.085 Uiso 1 1 calc R U . . .
H01O H 0.132830 0.329656 0.560407 0.085 Uiso 1 1 calc R U . . .
C016 C 0.2396(3) 0.1926(2) 0.4608(2) 0.0638(9) Uani 1 1 d . . . . .
H016 H 0.168505 0.208752 0.465941 0.077 Uiso 1 1 calc R U . . .
C017 C 0.4463(4) 0.1477(2) 0.4538(2) 0.0709(11) Uani 1 1 d . . . . .
H017 H 0.519706 0.131518 0.453988 0.085 Uiso 1 1 calc R U . . .
C018 C 0.2874(4) 0.2248(3) 0.4045(2) 0.0778(12) Uani 1 1 d . . . . .
H018 H 0.246588 0.260283 0.369962 0.093 Uiso 1 1 calc R U . . .
C019 C 0.2996(3) 0.1395(3) 0.5050(2) 0.0720(11) Uani 1 1 d . . . . .
H019 H 0.267804 0.116474 0.540608 0.086 Uiso 1 1 calc R U . . .
C01A C 0.4021(4) 0.1167(3) 0.5019(2) 0.0843(13) Uani 1 1 d . . . . .
H01P H 0.441271 0.078564 0.534507 0.101 Uiso 1 1 calc R U . . .
C01B C 0.4517(6) 0.2299(3) 0.3485(3) 0.120(2) Uani 1 1 d . . . . .
H01Q H 0.531863 0.232545 0.367523 0.180 Uiso 1 1 calc R U . . .
H01R H 0.423489 0.283133 0.333354 0.180 Uiso 1 1 calc R U . . .
H01S H 0.435571 0.193520 0.307774 0.180 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
Al01 O002 1.7365(19) . ?
Al01 O003 1.770(2) . ?
Al01 C00K 2.059(3) . ?
Al01 C013 1.951(3) . ?
O002 C00C 1.351(3) . ?
O003 C008 1.361(3) . ?
N004 C00B 1.355(3) . ?
N004 C00R 1.390(3) . ?
N004 C00T 1.458(3) . ?
N005 C00B 1.357(3) . ?
N005 C00M 1.470(3) . ?
N005 C00N 1.384(4) . ?
C006 C008 1.406(4) . ?
C006 C00A 1.400(3) . ?
C006 C00J 1.533(3) . ?
C007 H007 0.9500 . ?
C007 C009 1.389(4) . ?
C007 C00F 1.397(4) . ?
C008 C00I 1.410(4) . ?
C009 C00L 1.398(4) . ?
C009 C00S 1.538(3) . ?
C00A H00A 0.9500 . ?
C00A C00D 1.399(4) . ?
C00B C00K 1.451(4) . ?
C00C C00F 1.408(4) . ?
C00C C00G 1.402(4) . ?
C00D C00E 1.395(4) . ?
C00D C00H 1.534(3) . ?
C00E H00E 0.9500 . ?
C00E C00I 1.388(4) . ?
C00F C00P 1.543(4) . ?
C00G C00L 1.390(3) . ?
C00G C00M 1.507(3) . ?
C00H C00O 1.525(4) . ?
C00H C00X 1.535(4) . ?
C00H C010 1.536(4) . ?
C00I C00K 1.527(4) . ?
C00J C00Q 1.539(4) . ?
C00J C00U 1.523(4) . ?
C00J C012 1.531(4) . ?
C00K H00K 1.0000 . ?
C00L H00L 0.9500 . ?
C00M H00B 0.9900 . ?
C00M H00C 0.9900 . ?
C00N H00N 0.9500 . ?
C00N C00R 1.339(4) . ?
C00O H00D 0.9800 . ?
C00O H00F 0.9800 . ?
C00O H00G 0.9800 . ?
C00P C00V 1.532(4) . ?
C00P C00Z 1.540(4) . ?
C00P C011 1.531(4) . ?
C00Q H00H 0.9800 . ?
C00Q H00I 0.9800 . ?
C00Q H00J 0.9800 . ?
C00R H00R 0.9500 . ?
C00S C00W 1.529(4) . ?
C00S C00Y 1.533(4) . ?
C00S C015 1.532(4) . ?
C00T H00M 0.9800 . ?
C00T H00O 0.9800 . ?
C00T H00P 0.9800 . ?
C00U H00Q 0.9800 . ?
C00U H00S 0.9800 . ?
C00U H00T 0.9800 . ?
C00V H00U 0.9800 . ?
C00V H00V 0.9800 . ?
C00V H00W 0.9800 . ?
C00W H00X 0.9800 . ?
C00W H00Y 0.9800 . ?
C00W H 0.9800 . ?
C00X H00Z 0.9800 . ?
C00X HA 0.9800 . ?
C00X HB 0.9800 . ?
C00Y H00 0.9800 . ?
C00Y HC 0.9800 . ?
C00Y HD 0.9800 . ?
C00Z H1 0.9800 . ?
C00Z HE 0.9800 . ?
C00Z HF 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?
C012 H01G 0.9800 . ?
C012 H01H 0.9800 . ?
C012 H01I 0.9800 . ?
C013 H01J 0.9800 . ?
C013 H01K 0.9800 . ?
C013 H01L 0.9800 . ?
C014 C017 1.360(5) . ?
C014 C018 1.450(6) . ?
C014 C01B 1.441(6) . ?
C015 H01M 0.9800 . ?
C015 H01N 0.9800 . ?
C015 H01O 0.9800 . ?
C016 H016 0.9500 . ?
C016 C018 1.456(6) . ?
C016 C019 1.337(5) . ?
C017 H017 0.9500 . ?
C017 C01A 1.294(6) . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C019 C01A 1.342(6) . ?
C01A H01P 0.9500 . ?
C01B H01Q 0.9800 . ?
C01B H01R 0.9800 . ?
C01B H01S 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
O002 Al01 O003 111.37(10) . . ?
O002 Al01 C00K 107.92(10) . . ?
O002 Al01 C013 109.95(12) . . ?
O003 Al01 C00K 90.95(10) . . ?
O003 Al01 C013 116.68(13) . . ?
C013 Al01 C00K 118.60(13) . . ?
C00C O002 Al01 153.33(18) . . ?
C008 O003 Al01 113.93(16) . . ?
C00B N004 C00R 110.0(2) . . ?
C00B N004 C00T 125.2(2) . . ?
C00R N004 C00T 124.7(2) . . ?
C00B N005 C00M 126.8(2) . . ?
C00B N005 C00N 109.8(2) . . ?
C00N N005 C00M 123.2(2) . . ?
C008 C006 C00J 120.9(2) . . ?
C00A C006 C008 116.9(2) . . ?
C00A C006 C00J 122.2(2) . . ?
C009 C007 H007 118.0 . . ?
C009 C007 C00F 124.0(2) . . ?
C00F C007 H007 118.0 . . ?
O003 C008 C006 121.5(2) . . ?
O003 C008 C00I 117.9(2) . . ?
C006 C008 C00I 120.7(2) . . ?
C007 C009 C00L 116.8(2) . . ?
C007 C009 C00S 123.2(2) . . ?
C00L C009 C00S 120.0(2) . . ?
C006 C00A H00A 117.9 . . ?
C00D C00A C006 124.1(2) . . ?
C00D C00A H00A 117.9 . . ?
N004 C00B N005 105.7(2) . . ?
N004 C00B C00K 126.1(2) . . ?
N005 C00B C00K 127.9(2) . . ?
O002 C00C C00F 120.6(2) . . ?
O002 C00C C00G 119.5(2) . . ?
C00G C00C C00F 119.8(2) . . ?
C00A C00D C00H 122.8(2) . . ?
C00E C00D C00A 116.7(2) . . ?
C00E C00D C00H 120.5(2) . . ?
C00D C00E H00E 119.0 . . ?
C00I C00E C00D 122.0(2) . . ?
C00I C00E H00E 119.0 . . ?
C007 C00F C00C 117.5(2) . . ?
C007 C00F C00P 121.5(2) . . ?
C00C C00F C00P 121.0(2) . . ?
C00C C00G C00M 120.4(2) . . ?
C00L C00G C00C 120.1(2) . . ?
C00L C00G C00M 119.4(2) . . ?
C00D C00H C00X 108.5(2) . . ?
C00D C00H C010 110.2(2) . . ?
C00O C00H C00D 112.5(2) . . ?
C00O C00H C00X 108.8(2) . . ?
C00O C00H C010 107.7(2) . . ?
C00X C00H C010 109.1(2) . . ?
C008 C00I C00K 116.7(2) . . ?
C00E C00I C008 119.6(2) . . ?
C00E C00I C00K 123.6(2) . . ?
C006 C00J C00Q 110.1(2) . . ?
C00U C00J C006 112.4(2) . . ?
C00U C00J C00Q 107.4(2) . . ?
C00U C00J C012 107.6(3) . . ?
C012 C00J C006 109.8(2) . . ?
C012 C00J C00Q 109.5(2) . . ?
Al01 C00K H00K 109.7 . . ?
C00B C00K Al01 110.21(17) . . ?
C00B C00K C00I 117.3(2) . . ?
C00B C00K H00K 109.7 . . ?
C00I C00K Al01 99.89(17) . . ?
C00I C00K H00K 109.7 . . ?
C009 C00L H00L 119.2 . . ?
C00G C00L C009 121.6(3) . . ?
C00G C00L H00L 119.2 . . ?
N005 C00M C00G 113.1(2) . . ?
N005 C00M H00B 109.0 . . ?
N005 C00M H00C 109.0 . . ?
C00G C00M H00B 109.0 . . ?
C00G C00M H00C 109.0 . . ?
H00B C00M H00C 107.8 . . ?
N005 C00N H00N 126.2 . . ?
C00R C00N N005 107.7(2) . . ?
C00R C00N H00N 126.2 . . ?
C00H C00O H00D 109.5 . . ?
C00H C00O H00F 109.5 . . ?
C00H C00O H00G 109.5 . . ?
H00D C00O H00F 109.5 . . ?
H00D C00O H00G 109.5 . . ?
H00F C00O H00G 109.5 . . ?
C00V C00P C00F 111.2(2) . . ?
C00V C00P C00Z 109.4(2) . . ?
C00Z C00P C00F 109.6(2) . . ?
C011 C00P C00F 111.7(2) . . ?
C011 C00P C00V 107.2(2) . . ?
C011 C00P C00Z 107.7(3) . . ?
C00J C00Q H00H 109.5 . . ?
C00J C00Q H00I 109.5 . . ?
C00J C00Q H00J 109.5 . . ?
H00H C00Q H00I 109.5 . . ?
H00H C00Q H00J 109.5 . . ?
H00I C00Q H00J 109.5 . . ?
N004 C00R H00R 126.6 . . ?
C00N C00R N004 106.8(3) . . ?
C00N C00R H00R 126.6 . . ?
C00W C00S C009 112.2(2) . . ?
C00W C00S C00Y 107.7(2) . . ?
C00W C00S C015 108.6(3) . . ?
C00Y C00S C009 110.1(2) . . ?
C015 C00S C009 109.2(2) . . ?
C015 C00S C00Y 109.1(3) . . ?
N004 C00T H00M 109.5 . . ?
N004 C00T H00O 109.5 . . ?
N004 C00T H00P 109.5 . . ?
H00M C00T H00O 109.5 . . ?
H00M C00T H00P 109.5 . . ?
H00O C00T H00P 109.5 . . ?
C00J C00U H00Q 109.5 . . ?
C00J C00U H00S 109.5 . . ?
C00J C00U H00T 109.5 . . ?
H00Q C00U H00S 109.5 . . ?
H00Q C00U H00T 109.5 . . ?
H00S C00U H00T 109.5 . . ?
C00P C00V H00U 109.5 . . ?
C00P C00V H00V 109.5 . . ?
C00P C00V H00W 109.5 . . ?
H00U C00V H00V 109.5 . . ?
H00U C00V H00W 109.5 . . ?
H00V C00V H00W 109.5 . . ?
C00S C00W H00X 109.5 . . ?
C00S C00W H00Y 109.5 . . ?
C00S C00W H 109.5 . . ?
H00X C00W H00Y 109.5 . . ?
H00X C00W H 109.5 . . ?
H00Y C00W H 109.5 . . ?
C00H C00X H00Z 109.5 . . ?
C00H C00X HA 109.5 . . ?
C00H C00X HB 109.5 . . ?
H00Z C00X HA 109.5 . . ?
H00Z C00X HB 109.5 . . ?
HA C00X HB 109.5 . . ?
C00S C00Y H00 109.5 . . ?
C00S C00Y HC 109.5 . . ?
C00S C00Y HD 109.5 . . ?
H00 C00Y HC 109.5 . . ?
H00 C00Y HD 109.5 . . ?
HC C00Y HD 109.5 . . ?
C00P C00Z H1 109.5 . . ?
C00P C00Z HE 109.5 . . ?
C00P C00Z HF 109.5 . . ?
H1 C00Z HE 109.5 . . ?
H1 C00Z HF 109.5 . . ?
HE C00Z HF 109.5 . . ?
C00H C010 H01A 109.5 . . ?
C00H C010 H01B 109.5 . . ?
C00H C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00P C011 H01D 109.5 . . ?
C00P C011 H01E 109.5 . . ?
C00P C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C00J C012 H01G 109.5 . . ?
C00J C012 H01H 109.5 . . ?
C00J C012 H01I 109.5 . . ?
H01G C012 H01H 109.5 . . ?
H01G C012 H01I 109.5 . . ?
H01H C012 H01I 109.5 . . ?
Al01 C013 H01J 109.5 . . ?
Al01 C013 H01K 109.5 . . ?
Al01 C013 H01L 109.5 . . ?
H01J C013 H01K 109.5 . . ?
H01J C013 H01L 109.5 . . ?
H01K C013 H01L 109.5 . . ?
C017 C014 C018 114.9(4) . . ?
C017 C014 C01B 123.7(5) . . ?
C01B C014 C018 121.3(4) . . ?
C00S C015 H01M 109.5 . . ?
C00S C015 H01N 109.5 . . ?
C00S C015 H01O 109.5 . . ?
H01M C015 H01N 109.5 . . ?
H01M C015 H01O 109.5 . . ?
H01N C015 H01O 109.5 . . ?
C018 C016 H016 121.2 . . ?
C019 C016 H016 121.2 . . ?
C019 C016 C018 117.5(4) . . ?
C014 C017 H017 116.5 . . ?
C01A C017 C014 127.0(5) . . ?
C01A C017 H017 116.5 . . ?
C014 C018 C016 118.0(4) . . ?
C014 C018 H018 121.0 . . ?
C016 C018 H018 121.0 . . ?
C016 C019 H019 118.1 . . ?
C016 C019 C01A 123.8(5) . . ?
C01A C019 H019 118.1 . . ?
C017 C01A C019 118.7(5) . . ?
C017 C01A H01P 120.7 . . ?
C019 C01A H01P 120.7 . . ?
C014 C01B H01Q 109.5 . . ?
C014 C01B H01R 109.5 . . ?
C014 C01B H01S 109.5 . . ?
H01Q C01B H01R 109.5 . . ?
H01Q C01B H01S 109.5 . . ?
H01R C01B H01S 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
Al01 O002 C00C C00F 131.5(4) . . . . ?
Al01 O002 C00C C00G -50.2(5) . . . . ?
Al01 O003 C008 C006 -174.90(17) . . . . ?
Al01 O003 C008 C00I 4.9(3) . . . . ?
O002 Al01 O003 C008 102.69(17) . . . . ?
O002 C00C C00F C007 173.2(2) . . . . ?
O002 C00C C00F C00P -8.8(4) . . . . ?
O002 C00C C00G C00L -173.0(2) . . . . ?
O002 C00C C00G C00M 8.7(4) . . . . ?
O003 Al01 O002 C00C -27.8(4) . . . . ?
O003 C008 C00I C00E 179.1(2) . . . . ?
O003 C008 C00I C00K 1.7(3) . . . . ?
N004 C00B C00K Al01 109.6(3) . . . . ?
N004 C00B C00K C00I -137.1(3) . . . . ?
N005 C00B C00K Al01 -63.3(3) . . . . ?
N005 C00B C00K C00I 50.1(4) . . . . ?
N005 C00N C00R N004 0.7(3) . . . . ?
C006 C008 C00I C00E -1.1(3) . . . . ?
C006 C008 C00I C00K -178.6(2) . . . . ?
C006 C00A C00D C00E -0.1(3) . . . . ?
C006 C00A C00D C00H 177.1(2) . . . . ?
C007 C009 C00L C00G -2.9(4) . . . . ?
C007 C009 C00S C00W -3.6(4) . . . . ?
C007 C009 C00S C00Y -123.5(3) . . . . ?
C007 C009 C00S C015 116.8(3) . . . . ?
C007 C00F C00P C00V -119.1(3) . . . . ?
C007 C00F C00P C00Z 119.9(3) . . . . ?
C007 C00F C00P C011 0.6(4) . . . . ?
C008 C006 C00A C00D -0.8(3) . . . . ?
C008 C006 C00J C00Q 59.3(3) . . . . ?
C008 C006 C00J C00U 179.0(2) . . . . ?
C008 C006 C00J C012 -61.2(3) . . . . ?
C008 C00I C00K Al01 -6.0(2) . . . . ?
C008 C00I C00K C00B -125.0(2) . . . . ?
C009 C007 C00F C00C 1.0(4) . . . . ?
C009 C007 C00F C00P -177.1(3) . . . . ?
C00A C006 C008 O003 -178.8(2) . . . . ?
C00A C006 C008 C00I 1.4(3) . . . . ?
C00A C006 C00J C00Q -122.0(3) . . . . ?
C00A C006 C00J C00U -2.3(3) . . . . ?
C00A C006 C00J C012 117.4(3) . . . . ?
C00A C00D C00E C00I 0.5(3) . . . . ?
C00A C00D C00H C00O 12.5(3) . . . . ?
C00A C00D C00H C00X -107.9(3) . . . . ?
C00A C00D C00H C010 132.7(3) . . . . ?
C00B N004 C00R C00N -0.6(3) . . . . ?
C00B N005 C00M C00G 108.7(3) . . . . ?
C00B N005 C00N C00R -0.6(3) . . . . ?
C00C C00F C00P C00V 63.0(3) . . . . ?
C00C C00F C00P C00Z -58.1(3) . . . . ?
C00C C00F C00P C011 -177.4(3) . . . . ?
C00C C00G C00L C009 -1.2(4) . . . . ?
C00C C00G C00M N005 -69.6(3) . . . . ?
C00D C00E C00I C008 0.1(4) . . . . ?
C00D C00E C00I C00K 177.4(2) . . . . ?
C00E C00D C00H C00O -170.4(2) . . . . ?
C00E C00D C00H C00X 69.2(3) . . . . ?
C00E C00D C00H C010 -50.2(3) . . . . ?
C00E C00I C00K Al01 176.6(2) . . . . ?
C00E C00I C00K C00B 57.7(3) . . . . ?
C00F C007 C009 C00L 3.0(4) . . . . ?
C00F C007 C009 C00S -177.5(3) . . . . ?
C00F C00C C00G C00L 5.2(4) . . . . ?
C00F C00C C00G C00M -173.0(2) . . . . ?
C00G C00C C00F C007 -5.1(4) . . . . ?
C00G C00C C00F C00P 173.0(2) . . . . ?
C00H C00D C00E C00I -176.8(2) . . . . ?
C00J C006 C008 O003 -0.1(3) . . . . ?
C00J C006 C008 C00I -179.8(2) . . . . ?
C00J C006 C00A C00D -179.5(2) . . . . ?
C00K Al01 O002 C00C 70.6(4) . . . . ?
C00K Al01 O003 C008 -7.00(17) . . . . ?
C00L C009 C00S C00W 175.9(3) . . . . ?
C00L C009 C00S C00Y 56.0(3) . . . . ?
C00L C009 C00S C015 -63.7(3) . . . . ?
C00L C00G C00M N005 112.2(3) . . . . ?
C00M N005 C00B N004 -173.7(2) . . . . ?
C00M N005 C00B C00K 0.4(4) . . . . ?
C00M N005 C00N C00R 173.5(2) . . . . ?
C00M C00G C00L C009 177.1(2) . . . . ?
C00N N005 C00B N004 0.1(3) . . . . ?
C00N N005 C00B C00K 174.2(3) . . . . ?
C00N N005 C00M C00G -64.3(3) . . . . ?
C00R N004 C00B N005 0.3(3) . . . . ?
C00R N004 C00B C00K -173.9(2) . . . . ?
C00S C009 C00L C00G 177.6(2) . . . . ?
C00T N004 C00B N005 178.1(2) . . . . ?
C00T N004 C00B C00K 3.9(4) . . . . ?
C00T N004 C00R C00N -178.4(3) . . . . ?
C013 Al01 O002 C00C -158.7(4) . . . . ?
C013 Al01 O003 C008 -129.97(18) . . . . ?
C014 C017 C01A C019 -1.8(7) . . . . ?
C016 C019 C01A C017 0.2(7) . . . . ?
C017 C014 C018 C016 2.4(5) . . . . ?
C018 C014 C017 C01A 0.4(6) . . . . ?
C018 C016 C019 C01A 2.6(6) . . . . ?
C019 C016 C018 C014 -3.8(6) . . . . ?
C01B C014 C017 C01A -176.6(5) . . . . ?
C01B C014 C018 C016 179.5(4) . . . . ?

_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 5.050
_oxdiff_exptl_absorpt_empirical_full_min 0.734
####################################################################### 
# 
# 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_sg_484_31122025
_database_code_depnum_ccdc_archive 'CCDC 2541600'
loop_
_audit_author_name
_audit_author_address
'Debabrata Mukherjee'
;Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2026-03-27 deposited with the CCDC.	2026-05-19 downloaded from the CCDC.
;
_audit_creation_date             2026-03-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2025/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H52 Al Br N2 O2, 1[C4H8O], 1[C4H8O]'
_chemical_formula_sum            'C43 H68 Al Br N2 O4'
_chemical_formula_weight         783.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Br Al'
_chemical_oxdiff_usercomment     100K
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.6048(2)
_cell_length_b                   15.8261(3)
_cell_length_c                   28.5773(4)
_cell_angle_alpha                76.5860(10)
_cell_angle_beta                 87.7380(10)
_cell_angle_gamma                71.836(2)
_cell_volume                     4430.08(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23897
_cell_measurement_temperature    101(1)
_cell_measurement_theta_max      67.2030
_cell_measurement_theta_min      3.0090
_cell_oxdiff_angle_alpha         76.5858(13)
_cell_oxdiff_angle_beta          87.7379(13)
_cell_oxdiff_angle_gamma         71.8357(16)
_cell_oxdiff_length_a            10.60476(19)
_cell_oxdiff_length_b            15.8261(3)
_cell_oxdiff_length_c            28.5773(4)
_cell_oxdiff_measurement_reflns_used 23897
_cell_oxdiff_volume              4430.05(12)
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.709
_exptl_absorpt_coefficient_mu    1.760
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -8 7 0.0254
1 9 -3 0.0209
-1 -2 -18 0.0374
2 6 17 0.0351
-7 -1 0 0.0795
7 1 -1 0.1233
1 4 18 0.0269
0 -4 -18 0.0374

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9004 -8.2527 6.9580 0.9732 0.0787 -0.2160
1.3498 9.4156 -3.0034 -0.9968 -0.0798 -0.0091
-1.4405 -1.5682 -18.1028 -0.2622 -0.0244 0.9647
2.0936 6.0443 16.8503 -0.2076 -0.0132 -0.9781
-6.7326 -1.0991 0.0953 -0.0775 0.9766 0.2005
6.7073 0.9445 -0.7837 0.0782 -0.9835 -0.1634
0.8867 4.1318 18.2380 -0.0155 0.1497 -0.9886
-0.1096 -4.0018 -18.2344 0.0244 -0.2622 0.9647

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            59330
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.150
_diffrn_reflns_theta_min         3.021
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      101(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -27.00   0.50    3.95    --  -40.58 -34.00 -50.00  162
  2  ω    -39.00  27.00   0.50    3.95    --  -40.58  34.00 107.00  132
  3  ω     27.00 108.00   0.50    3.95    --   40.58  34.00 107.00  162
  4  ω   -150.00 -68.00   0.50   15.80    --  -82.50 -34.00 -50.00  164
  5  ω     83.00 164.00   0.50   15.80    --   96.35  34.00 107.00  162
  6  ω    -24.00  35.00   0.50    3.95    --  -40.58  12.00 -60.00  118
  7  ω    -43.00  26.00   0.50    3.95    --  -40.58  38.00-180.00  138
  8  ω    -31.00  30.00   0.50    3.95    --  -40.58  25.00 -90.00  122
  9  ω   -108.00 -17.00   0.50    3.95    --  -40.58 -64.00   0.00  182
 10  ω    -24.00  35.00   0.50    3.95    --  -40.58  12.00-150.00  118
 11  ω    -78.00   4.00   0.50    3.95    --  -40.58 104.00 -30.00  164
 12  ω    -26.00  39.00   0.50    3.95    --   40.58 -34.00 -50.00  130
 13  ω    -35.00  24.00   0.50    3.95    --   40.58 -12.00 -30.00  118
 14  ω      7.00  35.00   0.50    3.95    --   40.58  94.00  54.11   56
 15  ω     41.00 100.00   0.50    3.95    --   40.58-138.00-180.00  118
 16  ω    -20.00  73.00   0.50    3.95    --   40.58 -92.00-120.00  186
 17  ω     12.00  43.00   0.50    3.95    --   40.58  84.00 108.12   62
 18  ω    -35.00  24.00   0.50    3.95    --   40.58 -12.00  60.00  118
 19  ω    -27.00  64.00   0.50    3.95    --   40.58 -64.00-120.00  182
 20  ω     18.00  78.00   0.50    3.95    --   40.58-104.00 -60.00  120
 21  ω     11.00  43.00   0.50    3.95    --   40.58  86.00-107.21   64
 22  ω    -25.00  43.00   0.50    3.95    --   40.58 -38.00 150.00  136
 23  ω    -35.00  24.00   0.50    3.95    --   40.58 -12.00 -90.00  118
 24  ω    -84.00 -18.00   0.50   15.80    --  -82.50 117.00  90.00  132
 25  ω    -47.00 -15.00   0.50   15.80    --  -82.50  42.00 -90.00   64
 26  ω   -156.00 -83.00   0.50   15.80    --  -82.50 -96.00  90.00  146
 27  ω    -47.00 -15.00   0.50   15.80    --  -82.50  42.00   0.00   64
 28  ω    -47.00 -15.00   0.50   15.80    --  -82.50  42.00 -30.00   64
 29  ω    -47.00 -15.00   0.50   15.80    --  -82.50  42.00-150.00   64
 30  ω    105.00 170.00   0.50   15.80    --   96.35  96.00 -30.00  130
 31  ω     77.00 163.00   0.50   15.80    --   96.35  50.00  30.00  172
 32  ω     30.00  57.00   0.50   15.80    --   96.35 -50.00-150.00   54
 33  ω     33.00 110.00   0.50   15.80    --   96.35-117.00-120.00  154
 34  ω     83.00 164.00   0.50   15.80    --   96.35  33.00 -90.00  162
 35  ω     30.00  57.00   0.50   15.80    --   96.35 -50.00  90.00   54
 36  ω     33.00 110.00   0.50   15.80    --   96.35-117.00   0.00  154
 37  ω     77.00 163.00   0.50   15.80    --   96.35  50.00  60.00  172
 38  ω     77.00 163.00   0.50   15.80    --   96.35  50.00 -60.00  172
 39  ω     80.00 164.00   0.50   15.80    --   96.35  42.00 120.00  168
 40  ω     29.00  83.00   0.50   15.80    --   96.35 -68.00-180.00  108
 41  ω     81.00 165.00   0.50   15.80    --   96.35 145.00 -30.00  168
 42  ω     99.00 160.00   0.50   15.80    --   96.35 117.00 -60.00  122
 43  ω     44.00 127.00   0.50   15.80    --   96.35-145.00-180.00  166
 44  ω     81.00 165.00   0.50   15.80    --   96.35 145.00-150.00  168
 45  ω     29.00  72.00   0.50   15.80    --   96.35 -68.00 -90.00   86
 46  ω    114.00 159.00   0.50   15.80    --   96.35 145.00  60.00   90
 47  ω     23.00  92.00   0.50   15.80    --   96.35 -96.00   0.00  138
 48  ω     36.00  90.00   0.50   15.80    --   96.35-117.00 -90.00  108
 49  ω    101.00 136.00   0.50   15.80    --   96.35 117.00 -30.00   70
 50  ω    105.00 170.00   0.50   15.80    --   96.35  96.00 150.00  130
 51  ω     31.00  57.00   0.50   15.80    --   96.35 -50.00  60.00   52
 52  ω     49.00  82.00   0.50   15.80    --   96.35 -68.00  30.00   66
 53  ω     30.00  55.00   0.50   15.80    --   96.35 -50.00  30.00   50
 54  ω    101.00 157.00   0.50   15.80    --   96.35 117.00 120.00  112
 55  ω     36.00  85.00   0.50   15.80    --   96.35 -96.00-180.00   98
 56  ω     58.00 103.00   0.50   15.80    --   96.35 -77.00   0.00   90
 57  ω     34.00  64.00   0.50   15.80    --   96.35 -59.00-150.00   60
 58  ω     28.00  67.00   0.50   15.80    --   96.35 -59.00  30.00   78
 59  ω     36.00 106.00   0.50   15.80    --   96.35-117.00-180.00  140
 60  ω     84.00 164.00   0.50   15.80    --   96.35  33.00-180.00  160
 61  ω     78.00 104.00   0.50   15.80    --   96.35-117.00  60.00   52
 62  ω     34.00 110.00   0.50   15.80    --   96.35-117.00 -60.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0286585000
_diffrn_orient_matrix_UB_12      -0.1032272000
_diffrn_orient_matrix_UB_13      0.0211442000
_diffrn_orient_matrix_UB_21      -0.1475723000
_diffrn_orient_matrix_UB_22      0.0164059000
_diffrn_orient_matrix_UB_23      0.0116667000
_diffrn_orient_matrix_UB_31      -0.0283898000
_diffrn_orient_matrix_UB_32      -0.0128202000
_diffrn_orient_matrix_UB_33      -0.0499213000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13591
_reflns_number_total             16044
_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 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         16044
_refine_ls_number_restraints     266
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0831
_refine_ls_restrained_S_all      1.082
_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)+(0.1116P)²+9.4880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2322
_refine_ls_wR_factor_ref         0.2376
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C6 \\sim Br1 \\sim C2A \\sim Br2 \\sim Br4 \\sim C1A \\sim C5 \\sim Br3: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 2A
C02I \\sim C02O \\sim C029 \\sim C0 \\sim C7 \\sim C02N \\sim C02H \\sim C02P
\\sim C02Q \\sim C02B \\sim C02F \\sim C02C \\sim C02G \\sim C02R \\sim C8
\\sim C02E: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 2A
Uanis(C6) \\sim Ueq, Uanis(Br1) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(Br2)
\\sim Ueq, Uanis(Br4) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C5) \\sim Ueq,
Uanis(Br3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Same fragment restrains
{Br4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Br3, C1A}
{Br2, C6} sigma for 1-2: 0.01, 1-3: 0.02
as in
{Br1, C2A}
4. Others
 Sof(C0)=Sof(C02I)=Sof(H12)=Sof(HZ)=Sof(H14)=Sof(C02P)=Sof(H13)=Sof(H15)=
 Sof(H16)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=1-FVAR(1)
 Sof(C02H)=Sof(H9)=Sof(HT)=Sof(HU)=Sof(C02N)=Sof(H10)=Sof(HV)=Sof(HW)=
 Sof(C02O)=Sof(H11)=Sof(HX)=Sof(HY)=Sof(C029)=FVAR(1)
 Sof(C02C)=Sof(C02F)=Sof(H02S)=Sof(H02T)=Sof(H02U)=Sof(C02R)=Sof(H02V)=
 Sof(H02W)=Sof(H02X)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=1-FVAR(2)
 Sof(C02B)=Sof(C02E)=Sof(H02J)=Sof(H02K)=Sof(H02L)=Sof(C02G)=Sof(H02M)=
 Sof(H02N)=Sof(H02O)=Sof(C02Q)=Sof(H02P)=Sof(H02Q)=Sof(H02R)=FVAR(2)
 Sof(Br1)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=1-FVAR(3)
 Sof(Br2)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(3)
 Sof(Br3)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(4)
 Sof(Br4)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(4)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C3(H3A,H3B)
5.b Aromatic/amide H refined with riding coordinates:
 C01A(H01A), C01B(H01B), C01D(H01D), C01H(H01H), C017(H017), C018(H018),
 C00R(H00R), C01I(H01), C01S(H4), C01U(H5), C012(H012), C013(H013)
5.c Idealised Me refined as rotating group:
 C01F(H01C,H01E,H01F), C01M(H01G,H01I,H01J), C01N(H01K,H01L,H01M), C01P(H01N,
 H01O,H01P), C01T(H01Q,H01R,H01S), C01V(H01T,H01U,H01V), C019(H01W,H01X,H01Y),
 C022(H02A,H02B,H02C), C024(H02D,H02E,H02F), C027(H02G,H02H,H02I), C02E(H02J,
 H02K,H02L), C02G(H02M,H02N,H02O), C02Q(H02P,H02Q,H02R), C02F(H02S,H02T,H02U),
 C02R(H02V,H02W,H02X), C8(H8A,H8B,H8C), C2A(H2AA,H2AB,H2AC), C6(H6A,H6B,H6C),
 C01G(H01Z,H,HA), C01O(H1,HB,HC), C01Q(H2,HD,HE), C01R(H3,HF,HG), C01X(H6,HH,
 HI), C02A(H02Y,HJ,HK), C021(H02Z,HL,HM), C023(H02,HN,HO), C025(H7,HP,HQ),
 C028(H8,HR,HS), C02H(H9,HT,HU), C02N(H10,HV,HW), C02O(H11,HX,HY), C02I(H12,HZ,
 H14), C02P(H13,H15,H16), C7(H7A,H7B,H7C), C1A(H1AA,H1AB,H1AC), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.15525(12) 0.43464(9) 0.64025(5) 0.0408(3) Uani 1 1 d . . . . .
O2 O 0.1781(3) 0.51779(19) 0.66702(11) 0.0418(7) Uani 1 1 d . . . . .
O1 O 0.3069(3) 0.36080(19) 0.62900(11) 0.0418(7) Uani 1 1 d . . . . .
N2 N 0.6230(4) 0.5428(3) 0.61071(14) 0.0436(8) Uani 1 1 d . . . . .
N1 N 0.5577(3) 0.4503(2) 0.66636(13) 0.0393(8) Uani 1 1 d . . . . .
C00J C 0.4210(4) 0.2934(3) 0.64644(15) 0.0369(9) Uani 1 1 d . . . . .
C00L C 0.5190(4) 0.5132(3) 0.62513(16) 0.0407(9) Uani 1 1 d . . . . .
C00M C 0.3779(5) 0.1983(3) 0.59061(17) 0.0453(10) Uani 1 1 d . . . . .
C00N C 0.5053(4) 0.3053(3) 0.67955(16) 0.0404(9) Uani 1 1 d . . . . .
C1 C 0.3860(5) 0.5466(3) 0.60103(18) 0.0445(10) Uani 1 1 d . . . . .
H1A H 0.350874 0.494531 0.604084 0.053 Uiso 1 1 calc R U . . .
H1B H 0.394181 0.571545 0.566320 0.053 Uiso 1 1 calc R U . . .
C00S C 0.1923(4) 0.6029(3) 0.65399(16) 0.0390(9) Uani 1 1 d . . . . .
C2 C 0.4781(4) 0.3945(3) 0.69474(16) 0.0390(9) Uani 1 1 d . . . . .
H2A H 0.382378 0.429143 0.689669 0.047 Uiso 1 1 calc R U . . .
H2B H 0.501129 0.381808 0.729448 0.047 Uiso 1 1 calc R U . . .
C00U C 0.1120(4) 0.6735(3) 0.67542(16) 0.0395(9) Uani 1 1 d . . . . .
C00X C 0.0108(5) 0.6558(3) 0.71337(17) 0.0455(10) Uani 1 1 d . . . . .
C00Z C 0.2877(4) 0.6206(3) 0.62225(16) 0.0398(9) Uani 1 1 d . . . . .
C01A C 0.7266(5) 0.4979(3) 0.64400(17) 0.0476(11) Uani 1 1 d . . . . .
H01A H 0.811327 0.506770 0.642618 0.057 Uiso 1 1 calc R U . . .
C01B C 0.1303(4) 0.7582(3) 0.66110(17) 0.0437(10) Uani 1 1 d . . . . .
H01B H 0.075310 0.806156 0.674478 0.052 Uiso 1 1 calc R U . . .
C01D C 0.6189(5) 0.2349(3) 0.69792(19) 0.0491(11) Uani 1 1 d . . . . .
H01D H 0.672294 0.243213 0.721321 0.059 Uiso 1 1 calc R U . . .
C01F C 0.0816(5) 0.5832(3) 0.75780(18) 0.0528(12) Uani 1 1 d . . . . .
H01C H 0.127437 0.525839 0.748435 0.079 Uiso 1 1 calc R U . . .
H01E H 0.016194 0.573284 0.781886 0.079 Uiso 1 1 calc R U . . .
H01F H 0.146464 0.604311 0.771446 0.079 Uiso 1 1 calc R U . . .
C01H C 0.5773(5) 0.1452(3) 0.64918(18) 0.0508(11) Uani 1 1 d . . . . .
H01H H 0.604400 0.090675 0.637733 0.061 Uiso 1 1 calc R U . . .
C01J C 0.6586(5) 0.1528(3) 0.6838(2) 0.0570(13) Uani 1 1 d . . . . .
C01K C 0.2419(5) 0.8735(3) 0.61485(19) 0.0544(12) Uani 1 1 d . . . . .
C01M C 0.3608(5) 0.2747(4) 0.54502(17) 0.0524(12) Uani 1 1 d . . . . .
H01G H 0.320098 0.334057 0.553064 0.079 Uiso 1 1 calc R U . . .
H01I H 0.303561 0.266771 0.521377 0.079 Uiso 1 1 calc R U . . .
H01J H 0.447834 0.272312 0.531429 0.079 Uiso 1 1 calc R U . . .
C01N C 0.6321(5) 0.6099(4) 0.56675(19) 0.0544(12) Uani 1 1 d . . . . .
H01K H 0.548550 0.631169 0.547776 0.082 Uiso 1 1 calc R U . . .
H01L H 0.705086 0.581423 0.547723 0.082 Uiso 1 1 calc R U . . .
H01M H 0.648930 0.661968 0.575377 0.082 Uiso 1 1 calc R U . . .
C01P C 0.4453(5) 0.1083(4) 0.5751(2) 0.0557(12) Uani 1 1 d . . . . .
H01N H 0.535930 0.105655 0.565558 0.084 Uiso 1 1 calc R U . . .
H01O H 0.394693 0.105500 0.547884 0.084 Uiso 1 1 calc R U . . .
H01P H 0.448091 0.056535 0.602110 0.084 Uiso 1 1 calc R U . . .
C01T C -0.0943(4) 0.6243(3) 0.69293(19) 0.0493(11) Uani 1 1 d . . . . .
H01Q H -0.130479 0.666091 0.662078 0.074 Uiso 1 1 calc R U . . .
H01R H -0.166083 0.624278 0.715608 0.074 Uiso 1 1 calc R U . . .
H01S H -0.053333 0.562367 0.688088 0.074 Uiso 1 1 calc R U . . .
C01V C -0.0653(5) 0.7425(3) 0.7312(2) 0.0571(13) Uani 1 1 d . . . . .
H01T H -0.001694 0.765951 0.743828 0.086 Uiso 1 1 calc R U . . .
H01U H -0.124424 0.727185 0.756704 0.086 Uiso 1 1 calc R U . . .
H01V H -0.117844 0.789199 0.704331 0.086 Uiso 1 1 calc R U . . .
C014 C 0.4587(4) 0.2115(3) 0.62984(16) 0.0406(9) Uani 1 1 d . . . . .
C016 C 0.2248(5) 0.7787(3) 0.62800(17) 0.0451(10) Uani 1 1 d . . . . .
C017 C 0.3024(5) 0.7074(3) 0.60954(17) 0.0463(10) Uani 1 1 d . . . . .
H017 H 0.368296 0.717675 0.587408 0.056 Uiso 1 1 calc R U . . .
C018 C 0.6873(4) 0.4397(3) 0.67846(16) 0.0430(10) Uani 1 1 d . . . . .
H018 H 0.738319 0.399092 0.705868 0.052 Uiso 1 1 calc R U . . .
C019 C 0.2396(5) 0.1951(4) 0.60819(19) 0.0525(12) Uani 1 1 d . . . . .
H01W H 0.249822 0.145679 0.637083 0.079 Uiso 1 1 calc R U . . .
H01X H 0.191233 0.184166 0.582851 0.079 Uiso 1 1 calc R U . . .
H01Y H 0.189878 0.253557 0.615791 0.079 Uiso 1 1 calc R U . . .
C022 C 0.1051(7) 0.9458(4) 0.5912(2) 0.0745(17) Uani 1 1 d . . . . .
H02A H 0.084492 0.931605 0.561371 0.112 Uiso 1 1 calc R U . . .
H02B H 0.113202 1.007484 0.584079 0.112 Uiso 1 1 calc R U . . .
H02C H 0.033632 0.942714 0.613743 0.112 Uiso 1 1 calc R U . . .
C024 C 0.3454(7) 0.8811(4) 0.5769(2) 0.0710(16) Uani 1 1 d . . . . .
H02D H 0.432070 0.837903 0.589449 0.106 Uiso 1 1 calc R U . . .
H02E H 0.350927 0.943457 0.569157 0.106 Uiso 1 1 calc R U . . .
H02F H 0.319837 0.866796 0.547819 0.106 Uiso 1 1 calc R U . . .
C027 C 0.2735(9) 0.8992(4) 0.6589(2) 0.083(2) Uani 1 1 d . . . . .
H02G H 0.208052 0.890664 0.683213 0.125 Uiso 1 1 calc R U . . .
H02H H 0.270824 0.963393 0.650779 0.125 Uiso 1 1 calc R U . . .
H02I H 0.362402 0.860439 0.671589 0.125 Uiso 1 1 calc R U . . .
C02B C 0.7964(11) 0.0833(7) 0.7001(4) 0.053(2) Uani 0.717(11) 1 d . U P A 1
C02E C 0.8029(13) 0.0646(8) 0.7562(5) 0.072(3) Uani 0.717(11) 1 d . U P A 1
H02J H 0.791480 0.121921 0.765942 0.108 Uiso 0.717(11) 1 calc R U P A 1
H02K H 0.889192 0.020705 0.768550 0.108 Uiso 0.717(11) 1 calc R U P A 1
H02L H 0.731946 0.039450 0.769388 0.108 Uiso 0.717(11) 1 calc R U P A 1
C02G C 0.8133(10) -0.0058(7) 0.6859(4) 0.069(3) Uani 0.717(11) 1 d . U P A 1
H02M H 0.738916 -0.028370 0.697576 0.104 Uiso 0.717(11) 1 calc R U P A 1
H02N H 0.896797 -0.050974 0.700256 0.104 Uiso 0.717(11) 1 calc R U P A 1
H02O H 0.815201 0.004138 0.650799 0.104 Uiso 0.717(11) 1 calc R U P A 1
C02Q C 0.9124(8) 0.1170(6) 0.6787(4) 0.071(3) Uani 0.717(11) 1 d . U P A 1
H02P H 0.903164 0.132962 0.643463 0.107 Uiso 0.717(11) 1 calc R U P A 1
H02Q H 0.996628 0.068523 0.688830 0.107 Uiso 0.717(11) 1 calc R U P A 1
H02R H 0.911369 0.171038 0.690096 0.107 Uiso 0.717(11) 1 calc R U P A 1
C02C C 0.760(2) 0.0662(17) 0.7153(9) 0.047(5) Uani 0.283(11) 1 d . U P A 2
C02F C 0.859(3) 0.0331(18) 0.6778(10) 0.070(6) Uani 0.283(11) 1 d . U P A 2
H02S H 0.843988 0.081442 0.648215 0.106 Uiso 0.283(11) 1 calc R U P A 2
H02T H 0.845715 -0.021424 0.670737 0.106 Uiso 0.283(11) 1 calc R U P A 2
H02U H 0.949574 0.018037 0.690439 0.106 Uiso 0.283(11) 1 calc R U P A 2
C02R C 0.707(2) -0.0115(12) 0.7426(8) 0.062(5) Uani 0.283(11) 1 d . U P A 2
H02V H 0.774117 -0.055009 0.766283 0.094 Uiso 0.283(11) 1 calc R U P A 2
H02W H 0.685721 -0.043082 0.719661 0.094 Uiso 0.283(11) 1 calc R U P A 2
H02X H 0.626039 0.014456 0.759107 0.094 Uiso 0.283(11) 1 calc R U P A 2
C8 C 0.845(3) 0.090(2) 0.7517(13) 0.069(7) Uani 0.283(11) 1 d . U P A 2
H8A H 0.918332 0.035735 0.765798 0.103 Uiso 0.283(11) 1 calc R U P A 2
H8B H 0.787936 0.111007 0.777394 0.103 Uiso 0.283(11) 1 calc R U P A 2
H8C H 0.879767 0.138805 0.734599 0.103 Uiso 0.283(11) 1 calc R U P A 2
Br1 Br 0.0428(5) 0.4996(3) 0.56891(13) 0.0488(7) Uani 0.353(2) 1 d D U P B 2
C2A C 0.040(3) 0.3522(17) 0.6798(8) 0.059(5) Uani 0.353(2) 1 d D U P B 2
H2AA H 0.090710 0.287357 0.684490 0.088 Uiso 0.353(2) 1 calc R U P B 2
H2AB H -0.043196 0.364822 0.661689 0.088 Uiso 0.353(2) 1 calc R U P B 2
H2AC H 0.019292 0.367195 0.711254 0.088 Uiso 0.353(2) 1 calc R U P B 2
Br2 Br 0.05058(12) 0.35315(8) 0.69622(3) 0.0408(3) Uani 0.647(2) 1 d D U P B 1
C6 C 0.059(3) 0.4884(17) 0.5798(6) 0.050(4) Uani 0.647(2) 1 d D U P B 1
H6A H -0.017386 0.540735 0.583066 0.075 Uiso 0.647(2) 1 calc R U P B 1
H6B H 0.027057 0.442916 0.569913 0.075 Uiso 0.647(2) 1 calc R U P B 1
H6C H 0.117031 0.508870 0.555361 0.075 Uiso 0.647(2) 1 calc R U P B 1
Al2 Al 0.60991(13) 0.33813(9) 0.86220(5) 0.0425(3) Uani 1 1 d . . . . .
O3 O 0.5319(3) 0.2539(2) 0.87397(11) 0.0443(7) Uani 1 1 d . . . . .
O4 O 0.4981(3) 0.4455(2) 0.83782(11) 0.0438(7) Uani 1 1 d . . . . .
N4 N 0.1890(4) 0.3680(2) 0.83741(13) 0.0424(8) Uani 1 1 d . . . . .
N3 N 0.0607(4) 0.4051(3) 0.89482(14) 0.0487(9) Uani 1 1 d . . . . .
C00I C 0.1837(4) 0.3954(3) 0.87915(16) 0.0394(9) Uani 1 1 d . . . . .
C4 C 0.2933(4) 0.4112(3) 0.90328(16) 0.0411(9) Uani 1 1 d . . . . .
H4A H 0.377728 0.363610 0.900224 0.049 Uiso 1 1 calc R U . . .
H4B H 0.275954 0.405518 0.937980 0.049 Uiso 1 1 calc R U . . .
C00O C 0.4080(4) 0.5177(3) 0.85055(16) 0.0406(9) Uani 1 1 d . . . . .
C3 C 0.3058(4) 0.3438(3) 0.80726(16) 0.0414(10) Uani 1 1 d . . . . .
H3A H 0.367863 0.376552 0.812426 0.050 Uiso 1 1 calc R U . . .
H3B H 0.276129 0.364482 0.772923 0.050 Uiso 1 1 calc R U . . .
C00R C 0.3304(5) 0.1889(3) 0.79531(17) 0.0477(11) Uani 1 1 d . . . . .
H00R H 0.258583 0.217359 0.772324 0.057 Uiso 1 1 calc R U . . .
C00V C 0.3076(4) 0.5057(3) 0.88158(16) 0.0406(9) Uani 1 1 d . . . . .
C00W C 0.4834(5) 0.2020(3) 0.85222(16) 0.0442(10) Uani 1 1 d . . . . .
C00Y C 0.2177(5) 0.6689(3) 0.87629(17) 0.0437(10) Uani 1 1 d . . . . .
C01C C 0.5184(5) 0.6252(3) 0.79391(17) 0.0462(10) Uani 1 1 d . . . . .
C01E C 0.3876(6) 0.0938(3) 0.80591(19) 0.0572(13) Uani 1 1 d . . . . .
C01G C 0.5025(6) 0.7275(3) 0.7765(2) 0.0557(13) Uani 1 1 d . . . . .
H01Z H 0.498501 0.754404 0.804398 0.084 Uiso 1 1 calc R U . . .
H H 0.420312 0.758238 0.756796 0.084 Uiso 1 1 calc R U . . .
HA H 0.578358 0.735260 0.757283 0.084 Uiso 1 1 calc R U . . .
C01I C 0.0661(4) 0.3617(3) 0.82726(18) 0.0485(11) Uani 1 1 d . . . . .
H01 H 0.042431 0.344568 0.799948 0.058 Uiso 1 1 calc R U . . .
C01L C 0.5393(6) 0.1054(3) 0.86508(18) 0.0538(12) Uani 1 1 d . . . . .
C01O C 0.0072(5) 0.4335(4) 0.93876(19) 0.0586(13) Uani 1 1 d . . . . .
H1 H 0.080562 0.425266 0.960897 0.088 Uiso 1 1 calc R U . . .
HB H -0.047969 0.396114 0.954197 0.088 Uiso 1 1 calc R U . . .
HC H -0.046854 0.497979 0.930579 0.088 Uiso 1 1 calc R U . . .
C01Q C 0.5045(6) 0.5910(4) 0.74950(19) 0.0560(12) Uani 1 1 d . . . . .
H2 H 0.416096 0.623611 0.734310 0.084 Uiso 1 1 calc R U . . .
HD H 0.516169 0.525331 0.758861 0.084 Uiso 1 1 calc R U . . .
HE H 0.572294 0.601993 0.726688 0.084 Uiso 1 1 calc R U . . .
C01R C 0.6587(5) 0.5764(4) 0.8167(2) 0.0551(12) Uani 1 1 d . . . . .
H3 H 0.724577 0.583801 0.792320 0.083 Uiso 1 1 calc R U . . .
HF H 0.670017 0.511210 0.828997 0.083 Uiso 1 1 calc R U . . .
HG H 0.671070 0.603042 0.843196 0.083 Uiso 1 1 calc R U . . .
C01S C -0.0116(5) 0.3838(4) 0.86222(19) 0.0544(12) Uani 1 1 d . . . . .
H4 H -0.101738 0.385062 0.864832 0.065 Uiso 1 1 calc R U . . .
C01U C 0.4861(6) 0.0566(3) 0.8410(2) 0.0623(15) Uani 1 1 d . . . . .
H5 H 0.521451 -0.008122 0.849600 0.075 Uiso 1 1 calc R U . . .
C01X C 0.1920(5) 0.8009(4) 0.9155(2) 0.0563(12) Uani 1 1 d . . . . .
H6 H 0.260882 0.816205 0.894500 0.084 Uiso 1 1 calc R U . . .
HH H 0.233080 0.760185 0.945983 0.084 Uiso 1 1 calc R U . . .
HI H 0.128920 0.856970 0.921666 0.084 Uiso 1 1 calc R U . . .
C01Y C 0.6478(6) 0.0570(4) 0.9055(2) 0.0667(15) Uani 1 1 d . . . . .
C02A C 0.6832(8) -0.0497(4) 0.9146(3) 0.087(2) Uani 1 1 d . . . . .
H02Y H 0.603230 -0.067404 0.923576 0.131 Uiso 1 1 calc R U . . .
HJ H 0.750723 -0.078993 0.940753 0.131 Uiso 1 1 calc R U . . .
HK H 0.717625 -0.069245 0.885232 0.131 Uiso 1 1 calc R U . . .
C010 C 0.4122(4) 0.6080(3) 0.83012(16) 0.0422(10) Uani 1 1 d . . . . .
C011 C 0.3782(5) 0.2426(3) 0.81836(16) 0.0417(10) Uani 1 1 d . . . . .
C012 C 0.2169(4) 0.5798(3) 0.89460(17) 0.0434(10) Uani 1 1 d . . . . .
H012 H 0.151574 0.569412 0.916940 0.052 Uiso 1 1 calc R U . . .
C013 C 0.3173(4) 0.6795(3) 0.84417(16) 0.0411(9) Uani 1 1 d . . . . .
H013 H 0.320177 0.739759 0.831047 0.049 Uiso 1 1 calc R U . . .
C015 C 0.1174(5) 0.7521(3) 0.89041(18) 0.0503(11) Uani 1 1 d . . . . .
C021 C 0.6036(7) 0.0826(4) 0.9525(2) 0.0765(18) Uani 1 1 d . . . . .
H02Z H 0.594352 0.147218 0.949556 0.115 Uiso 1 1 calc R U . . .
HL H 0.669861 0.044815 0.978061 0.115 Uiso 1 1 calc R U . . .
HM H 0.518004 0.072405 0.960446 0.115 Uiso 1 1 calc R U . . .
C023 C 0.0439(6) 0.8211(4) 0.8453(2) 0.0660(15) Uani 1 1 d . . . . .
H02 H -0.006987 0.878354 0.853898 0.099 Uiso 1 1 calc R U . . .
HN H -0.016755 0.796062 0.832090 0.099 Uiso 1 1 calc R U . . .
HO H 0.108380 0.832825 0.821210 0.099 Uiso 1 1 calc R U . . .
C025 C 0.0154(6) 0.7258(4) 0.9254(3) 0.0735(18) Uani 1 1 d . . . . .
H7 H 0.061644 0.681764 0.954336 0.110 Uiso 1 1 calc R U . . .
HP H -0.037313 0.698278 0.909918 0.110 Uiso 1 1 calc R U . . .
HQ H -0.043359 0.780597 0.934451 0.110 Uiso 1 1 calc R U . . .
C028 C 0.7786(6) 0.0772(4) 0.8908(2) 0.0723(17) Uani 1 1 d . . . . .
H8 H 0.814994 0.049443 0.863913 0.108 Uiso 1 1 calc R U . . .
HR H 0.842467 0.051612 0.918218 0.108 Uiso 1 1 calc R U . . .
HS H 0.761554 0.143484 0.880934 0.108 Uiso 1 1 calc R U . . .
C02H C 0.3119(12) -0.0433(8) 0.8170(4) 0.065(3) Uani 0.714(11) 1 d . U P C 1
H9 H 0.393540 -0.084763 0.834627 0.098 Uiso 0.714(11) 1 calc R U P C 1
HT H 0.271697 -0.077617 0.801022 0.098 Uiso 0.714(11) 1 calc R U P C 1
HU H 0.249395 -0.015881 0.839600 0.098 Uiso 0.714(11) 1 calc R U P C 1
C02N C 0.4620(8) -0.0136(5) 0.7483(3) 0.061(2) Uani 0.714(11) 1 d . U P C 1
H10 H 0.481218 0.034290 0.723252 0.091 Uiso 0.714(11) 1 calc R U P C 1
HV H 0.436049 -0.055611 0.733197 0.091 Uiso 0.714(11) 1 calc R U P C 1
HW H 0.541488 -0.047425 0.769081 0.091 Uiso 0.714(11) 1 calc R U P C 1
C02O C 0.2327(12) 0.0833(7) 0.7455(4) 0.070(3) Uani 0.714(11) 1 d . U P C 1
H11 H 0.150129 0.096254 0.762998 0.105 Uiso 0.714(11) 1 calc R U P C 1
HX H 0.227180 0.047253 0.722421 0.105 Uiso 0.714(11) 1 calc R U P C 1
HY H 0.245843 0.140897 0.728173 0.105 Uiso 0.714(11) 1 calc R U P C 1
C029 C 0.3444(10) 0.0317(6) 0.7795(4) 0.049(2) Uani 0.714(11) 1 d . U P C 1
C0 C 0.290(3) 0.0497(19) 0.7872(10) 0.053(5) Uani 0.286(11) 1 d . U P C 2
C02I C 0.300(3) 0.0815(15) 0.7304(8) 0.054(5) Uani 0.286(11) 1 d . U P C 2
H12 H 0.225542 0.136906 0.717928 0.080 Uiso 0.286(11) 1 calc R U P C 2
HZ H 0.295275 0.032823 0.715232 0.080 Uiso 0.286(11) 1 calc R U P C 2
H14 H 0.383793 0.094196 0.723080 0.080 Uiso 0.286(11) 1 calc R U P C 2
C02P C 0.361(3) -0.0554(17) 0.8008(10) 0.058(5) Uani 0.286(11) 1 d . U P C 2
H13 H 0.321308 -0.085230 0.781649 0.087 Uiso 0.286(11) 1 calc R U P C 2
H15 H 0.350674 -0.079225 0.835083 0.087 Uiso 0.286(11) 1 calc R U P C 2
H16 H 0.455557 -0.067833 0.794172 0.087 Uiso 0.286(11) 1 calc R U P C 2
C7 C 0.1481(19) 0.0652(15) 0.7986(8) 0.062(5) Uani 0.286(11) 1 d . U P C 2
H7A H 0.114870 0.022950 0.786271 0.092 Uiso 0.286(11) 1 calc R U P C 2
H7B H 0.096657 0.128286 0.783454 0.092 Uiso 0.286(11) 1 calc R U P C 2
H7C H 0.138996 0.054557 0.833542 0.092 Uiso 0.286(11) 1 calc R U P C 2
Br3 Br 0.6939(3) 0.33737(19) 0.93371(8) 0.0477(5) Uani 0.411(2) 1 d D U P D 2
C1A C 0.748(3) 0.313(2) 0.8157(9) 0.053(6) Uani 0.411(2) 1 d D U P D 2
H1AA H 0.832634 0.276477 0.832796 0.079 Uiso 0.411(2) 1 calc R U P D 2
H1AB H 0.755602 0.370398 0.796165 0.079 Uiso 0.411(2) 1 calc R U P D 2
H1AC H 0.724352 0.278371 0.794789 0.079 Uiso 0.411(2) 1 calc R U P D 2
Br4 Br 0.7636(2) 0.30734(16) 0.80533(6) 0.0423(3) Uani 0.589(2) 1 d D U P D 1
C5 C 0.683(3) 0.3452(18) 0.9202(6) 0.072(5) Uani 0.589(2) 1 d D U P D 1
H5A H 0.611501 0.360069 0.942751 0.108 Uiso 0.589(2) 1 calc R U P D 1
H5B H 0.726081 0.392818 0.913349 0.108 Uiso 0.589(2) 1 calc R U P D 1
H5C H 0.747976 0.286198 0.934576 0.108 Uiso 0.589(2) 1 calc R U P D 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O2 1.748(3) . ?
Al1 O1 1.737(3) . ?
Al1 Br1 2.256(4) . ?
Al1 C2A 2.16(2) . ?
Al1 Br2 2.2910(17) . ?
Al1 C6 1.917(17) . ?
O2 C00S 1.366(5) . ?
O1 C00J 1.359(5) . ?
N2 C00L 1.342(6) . ?
N2 C01A 1.378(6) . ?
N2 C01N 1.467(6) . ?
N1 C00L 1.336(6) . ?
N1 C2 1.493(5) . ?
N1 C018 1.380(6) . ?
C00J C00N 1.408(6) . ?
C00J C014 1.419(6) . ?
C00L C1 1.479(6) . ?
C00M C01M 1.532(7) . ?
C00M C01P 1.538(7) . ?
C00M C014 1.527(6) . ?
C00M C019 1.544(7) . ?
C00N C2 1.511(6) . ?
C00N C01D 1.382(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C00Z 1.532(6) . ?
C00S C00U 1.426(6) . ?
C00S C00Z 1.382(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C00U C00X 1.537(6) . ?
C00U C01B 1.379(6) . ?
C00X C01F 1.534(7) . ?
C00X C01T 1.538(7) . ?
C00X C01V 1.548(6) . ?
C00Z C017 1.393(6) . ?
C01A H01A 0.9500 . ?
C01A C018 1.333(7) . ?
C01B H01B 0.9500 . ?
C01B C016 1.410(7) . ?
C01D H01D 0.9500 . ?
C01D C01J 1.384(7) . ?
C01F H01C 0.9800 . ?
C01F H01E 0.9800 . ?
C01F H01F 0.9800 . ?
C01H H01H 0.9500 . ?
C01H C01J 1.388(7) . ?
C01H C014 1.397(6) . ?
C01J C02B 1.541(11) . ?
C01J C02C 1.56(2) . ?
C01K C016 1.525(6) . ?
C01K C022 1.598(8) . ?
C01K C024 1.524(8) . ?
C01K C027 1.489(8) . ?
C01M H01G 0.9800 . ?
C01M H01I 0.9800 . ?
C01M H01J 0.9800 . ?
C01N H01K 0.9800 . ?
C01N H01L 0.9800 . ?
C01N H01M 0.9800 . ?
C01P H01N 0.9800 . ?
C01P H01O 0.9800 . ?
C01P H01P 0.9800 . ?
C01T H01Q 0.9800 . ?
C01T H01R 0.9800 . ?
C01T H01S 0.9800 . ?
C01V H01T 0.9800 . ?
C01V H01U 0.9800 . ?
C01V H01V 0.9800 . ?
C016 C017 1.376(7) . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C019 H01W 0.9800 . ?
C019 H01X 0.9800 . ?
C019 H01Y 0.9800 . ?
C022 H02A 0.9800 . ?
C022 H02B 0.9800 . ?
C022 H02C 0.9800 . ?
C024 H02D 0.9800 . ?
C024 H02E 0.9800 . ?
C024 H02F 0.9800 . ?
C027 H02G 0.9800 . ?
C027 H02H 0.9800 . ?
C027 H02I 0.9800 . ?
C02B C02E 1.562(18) . ?
C02B C02G 1.513(15) . ?
C02B C02Q 1.540(14) . ?
C02E H02J 0.9800 . ?
C02E H02K 0.9800 . ?
C02E H02L 0.9800 . ?
C02G H02M 0.9800 . ?
C02G H02N 0.9800 . ?
C02G H02O 0.9800 . ?
C02Q H02P 0.9800 . ?
C02Q H02Q 0.9800 . ?
C02Q H02R 0.9800 . ?
C02C C02F 1.53(4) . ?
C02C C02R 1.55(3) . ?
C02C C8 1.58(4) . ?
C02F H02S 0.9800 . ?
C02F H02T 0.9800 . ?
C02F H02U 0.9800 . ?
C02R H02V 0.9800 . ?
C02R H02W 0.9800 . ?
C02R H02X 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
Al2 O3 1.741(3) . ?
Al2 O4 1.743(3) . ?
Al2 Br3 2.257(3) . ?
Al2 C1A 1.95(3) . ?
Al2 Br4 2.280(2) . ?
Al2 C5 1.897(19) . ?
O3 C00W 1.361(5) . ?
O4 C00O 1.355(5) . ?
N4 C00I 1.354(6) . ?
N4 C3 1.482(6) . ?
N4 C01I 1.385(6) . ?
N3 C00I 1.336(6) . ?
N3 C01O 1.465(7) . ?
N3 C01S 1.391(6) . ?
C00I C4 1.487(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C00V 1.533(6) . ?
C00O C00V 1.389(6) . ?
C00O C010 1.427(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C011 1.508(6) . ?
C00R H00R 0.9500 . ?
C00R C01E 1.399(7) . ?
C00R C011 1.402(6) . ?
C00V C012 1.382(6) . ?
C00W C01L 1.420(6) . ?
C00W C011 1.394(6) . ?
C00Y C012 1.387(6) . ?
C00Y C013 1.395(6) . ?
C00Y C015 1.540(6) . ?
C01C C01G 1.537(6) . ?
C01C C01Q 1.519(7) . ?
C01C C01R 1.536(7) . ?
C01C C010 1.543(6) . ?
C01E C01U 1.367(7) . ?
C01E C029 1.548(11) . ?
C01E C0 1.59(3) . ?
C01G H01Z 0.9800 . ?
C01G H 0.9800 . ?
C01G HA 0.9800 . ?
C01I H01 0.9500 . ?
C01I C01S 1.310(7) . ?
C01L C01U 1.391(7) . ?
C01L C01Y 1.545(7) . ?
C01O H1 0.9800 . ?
C01O HB 0.9800 . ?
C01O HC 0.9800 . ?
C01Q H2 0.9800 . ?
C01Q HD 0.9800 . ?
C01Q HE 0.9800 . ?
C01R H3 0.9800 . ?
C01R HF 0.9800 . ?
C01R HG 0.9800 . ?
C01S H4 0.9500 . ?
C01U H5 0.9500 . ?
C01X H6 0.9800 . ?
C01X HH 0.9800 . ?
C01X HI 0.9800 . ?
C01X C015 1.553(7) . ?
C01Y C02A 1.572(8) . ?
C01Y C021 1.508(9) . ?
C01Y C028 1.540(9) . ?
C02A H02Y 0.9800 . ?
C02A HJ 0.9800 . ?
C02A HK 0.9800 . ?
C010 C013 1.388(6) . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C015 C023 1.535(7) . ?
C015 C025 1.532(7) . ?
C021 H02Z 0.9800 . ?
C021 HL 0.9800 . ?
C021 HM 0.9800 . ?
C023 H02 0.9800 . ?
C023 HN 0.9800 . ?
C023 HO 0.9800 . ?
C025 H7 0.9800 . ?
C025 HP 0.9800 . ?
C025 HQ 0.9800 . ?
C028 H8 0.9800 . ?
C028 HR 0.9800 . ?
C028 HS 0.9800 . ?
C02H H9 0.9800 . ?
C02H HT 0.9800 . ?
C02H HU 0.9800 . ?
C02H C029 1.520(15) . ?
C02N H10 0.9800 . ?
C02N HV 0.9800 . ?
C02N HW 0.9800 . ?
C02N C029 1.587(13) . ?
C02O H11 0.9800 . ?
C02O HX 0.9800 . ?
C02O HY 0.9800 . ?
C02O C029 1.462(15) . ?
C0 C02I 1.59(4) . ?
C0 C02P 1.56(4) . ?
C0 C7 1.48(3) . ?
C02I H12 0.9800 . ?
C02I HZ 0.9800 . ?
C02I H14 0.9800 . ?
C02P H13 0.9800 . ?
C02P H15 0.9800 . ?
C02P H16 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 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
O2 Al1 Br1 110.82(18) . . ?
O2 Al1 C2A 116.0(7) . . ?
O2 Al1 Br2 105.26(12) . . ?
O2 Al1 C6 111.6(8) . . ?
O1 Al1 O2 110.89(15) . . ?
O1 Al1 Br1 107.11(16) . . ?
O1 Al1 C2A 107.6(7) . . ?
O1 Al1 Br2 108.40(12) . . ?
O1 Al1 C6 107.1(8) . . ?
C2A Al1 Br1 103.8(7) . . ?
C6 Al1 Br2 113.7(8) . . ?
C00S O2 Al1 139.5(3) . . ?
C00J O1 Al1 148.7(3) . . ?
C00L N2 C01A 108.8(4) . . ?
C00L N2 C01N 127.9(4) . . ?
C01A N2 C01N 123.3(4) . . ?
C00L N1 C2 126.4(4) . . ?
C00L N1 C018 110.1(4) . . ?
C018 N1 C2 123.4(4) . . ?
O1 C00J C00N 120.7(4) . . ?
O1 C00J C014 119.9(4) . . ?
C00N C00J C014 119.4(4) . . ?
N2 C00L C1 126.5(4) . . ?
N1 C00L N2 106.7(4) . . ?
N1 C00L C1 126.8(4) . . ?
C01M C00M C01P 106.1(4) . . ?
C01M C00M C019 109.0(4) . . ?
C01P C00M C019 106.7(4) . . ?
C014 C00M C01M 111.4(4) . . ?
C014 C00M C01P 112.3(4) . . ?
C014 C00M C019 111.1(4) . . ?
C00J C00N C2 122.0(4) . . ?
C01D C00N C00J 119.8(4) . . ?
C01D C00N C2 118.2(4) . . ?
C00L C1 H1A 109.1 . . ?
C00L C1 H1B 109.1 . . ?
C00L C1 C00Z 112.5(4) . . ?
H1A C1 H1B 107.8 . . ?
C00Z C1 H1A 109.1 . . ?
C00Z C1 H1B 109.1 . . ?
O2 C00S C00U 119.4(4) . . ?
O2 C00S C00Z 121.2(4) . . ?
C00Z C00S C00U 119.4(4) . . ?
N1 C2 C00N 110.5(3) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
C00N C2 H2A 109.5 . . ?
C00N C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C00S C00U C00X 121.5(4) . . ?
C01B C00U C00S 117.1(4) . . ?
C01B C00U C00X 121.4(4) . . ?
C00U C00X C01T 111.3(4) . . ?
C00U C00X C01V 112.2(4) . . ?
C01F C00X C00U 110.3(4) . . ?
C01F C00X C01T 109.5(4) . . ?
C01F C00X C01V 106.7(4) . . ?
C01T C00X C01V 106.6(4) . . ?
C00S C00Z C1 122.7(4) . . ?
C00S C00Z C017 120.8(4) . . ?
C017 C00Z C1 116.4(4) . . ?
N2 C01A H01A 125.9 . . ?
C018 C01A N2 108.1(4) . . ?
C018 C01A H01A 125.9 . . ?
C00U C01B H01B 117.7 . . ?
C00U C01B C016 124.6(4) . . ?
C016 C01B H01B 117.7 . . ?
C00N C01D H01D 118.4 . . ?
C00N C01D C01J 123.1(4) . . ?
C01J C01D H01D 118.4 . . ?
C00X C01F H01C 109.5 . . ?
C00X C01F H01E 109.5 . . ?
C00X C01F H01F 109.5 . . ?
H01C C01F H01E 109.5 . . ?
H01C C01F H01F 109.5 . . ?
H01E C01F H01F 109.5 . . ?
C01J C01H H01H 117.5 . . ?
C01J C01H C014 125.0(4) . . ?
C014 C01H H01H 117.5 . . ?
C01D C01J C01H 115.7(4) . . ?
C01D C01J C02B 120.0(6) . . ?
C01D C01J C02C 121.0(11) . . ?
C01H C01J C02B 123.5(6) . . ?
C01H C01J C02C 120.7(11) . . ?
C016 C01K C022 108.6(4) . . ?
C024 C01K C016 112.7(4) . . ?
C024 C01K C022 105.7(5) . . ?
C027 C01K C016 110.2(4) . . ?
C027 C01K C022 108.2(5) . . ?
C027 C01K C024 111.2(5) . . ?
C00M C01M H01G 109.5 . . ?
C00M C01M H01I 109.5 . . ?
C00M C01M H01J 109.5 . . ?
H01G C01M H01I 109.5 . . ?
H01G C01M H01J 109.5 . . ?
H01I C01M H01J 109.5 . . ?
N2 C01N H01K 109.5 . . ?
N2 C01N H01L 109.5 . . ?
N2 C01N H01M 109.5 . . ?
H01K C01N H01L 109.5 . . ?
H01K C01N H01M 109.5 . . ?
H01L C01N H01M 109.5 . . ?
C00M C01P H01N 109.5 . . ?
C00M C01P H01O 109.5 . . ?
C00M C01P H01P 109.5 . . ?
H01N C01P H01O 109.5 . . ?
H01N C01P H01P 109.5 . . ?
H01O C01P H01P 109.5 . . ?
C00X C01T H01Q 109.5 . . ?
C00X C01T H01R 109.5 . . ?
C00X C01T H01S 109.5 . . ?
H01Q C01T H01R 109.5 . . ?
H01Q C01T H01S 109.5 . . ?
H01R C01T H01S 109.5 . . ?
C00X C01V H01T 109.5 . . ?
C00X C01V H01U 109.5 . . ?
C00X C01V H01V 109.5 . . ?
H01T C01V H01U 109.5 . . ?
H01T C01V H01V 109.5 . . ?
H01U C01V H01V 109.5 . . ?
C00J C014 C00M 121.7(4) . . ?
C01H C014 C00J 116.9(4) . . ?
C01H C014 C00M 121.3(4) . . ?
C01B C016 C01K 121.7(4) . . ?
C017 C016 C01B 115.9(4) . . ?
C017 C016 C01K 122.4(4) . . ?
C00Z C017 H017 118.9 . . ?
C016 C017 C00Z 122.1(4) . . ?
C016 C017 H017 118.9 . . ?
N1 C018 H018 126.9 . . ?
C01A C018 N1 106.2(4) . . ?
C01A C018 H018 126.9 . . ?
C00M C019 H01W 109.5 . . ?
C00M C019 H01X 109.5 . . ?
C00M C019 H01Y 109.5 . . ?
H01W C019 H01X 109.5 . . ?
H01W C019 H01Y 109.5 . . ?
H01X C019 H01Y 109.5 . . ?
C01K C022 H02A 109.5 . . ?
C01K C022 H02B 109.5 . . ?
C01K C022 H02C 109.5 . . ?
H02A C022 H02B 109.5 . . ?
H02A C022 H02C 109.5 . . ?
H02B C022 H02C 109.5 . . ?
C01K C024 H02D 109.5 . . ?
C01K C024 H02E 109.5 . . ?
C01K C024 H02F 109.5 . . ?
H02D C024 H02E 109.5 . . ?
H02D C024 H02F 109.5 . . ?
H02E C024 H02F 109.5 . . ?
C01K C027 H02G 109.5 . . ?
C01K C027 H02H 109.5 . . ?
C01K C027 H02I 109.5 . . ?
H02G C027 H02H 109.5 . . ?
H02G C027 H02I 109.5 . . ?
H02H C027 H02I 109.5 . . ?
C01J C02B C02E 106.1(9) . . ?
C02G C02B C01J 111.4(8) . . ?
C02G C02B C02E 108.6(10) . . ?
C02G C02B C02Q 106.7(9) . . ?
C02Q C02B C01J 113.6(7) . . ?
C02Q C02B C02E 110.5(9) . . ?
C02B C02E H02J 109.5 . . ?
C02B C02E H02K 109.5 . . ?
C02B C02E H02L 109.5 . . ?
H02J C02E H02K 109.5 . . ?
H02J C02E H02L 109.5 . . ?
H02K C02E H02L 109.5 . . ?
C02B C02G H02M 109.5 . . ?
C02B C02G H02N 109.5 . . ?
C02B C02G H02O 109.5 . . ?
H02M C02G H02N 109.5 . . ?
H02M C02G H02O 109.5 . . ?
H02N C02G H02O 109.5 . . ?
C02B C02Q H02P 109.5 . . ?
C02B C02Q H02Q 109.5 . . ?
C02B C02Q H02R 109.5 . . ?
H02P C02Q H02Q 109.5 . . ?
H02P C02Q H02R 109.5 . . ?
H02Q C02Q H02R 109.5 . . ?
C01J C02C C8 113(2) . . ?
C02F C02C C01J 101.6(18) . . ?
C02F C02C C02R 110(2) . . ?
C02F C02C C8 105(2) . . ?
C02R C02C C01J 117.6(18) . . ?
C02R C02C C8 109(2) . . ?
C02C C02F H02S 109.5 . . ?
C02C C02F H02T 109.5 . . ?
C02C C02F H02U 109.5 . . ?
H02S C02F H02T 109.5 . . ?
H02S C02F H02U 109.5 . . ?
H02T C02F H02U 109.5 . . ?
C02C C02R H02V 109.5 . . ?
C02C C02R H02W 109.5 . . ?
C02C C02R H02X 109.5 . . ?
H02V C02R H02W 109.5 . . ?
H02V C02R H02X 109.5 . . ?
H02W C02R H02X 109.5 . . ?
C02C C8 H8A 109.5 . . ?
C02C C8 H8B 109.5 . . ?
C02C C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Al1 C2A H2AA 109.5 . . ?
Al1 C2A H2AB 109.5 . . ?
Al1 C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
Al1 C6 H6A 109.5 . . ?
Al1 C6 H6B 109.5 . . ?
Al1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 Al2 O4 111.41(16) . . ?
O3 Al2 Br3 106.08(14) . . ?
O3 Al2 C1A 110.4(11) . . ?
O3 Al2 Br4 108.46(13) . . ?
O3 Al2 C5 109.9(8) . . ?
O4 Al2 Br3 109.88(14) . . ?
O4 Al2 C1A 107.2(10) . . ?
O4 Al2 Br4 106.31(13) . . ?
O4 Al2 C5 107.2(8) . . ?
C1A Al2 Br3 111.9(10) . . ?
C5 Al2 Br4 113.5(8) . . ?
C00W O3 Al2 142.5(3) . . ?
C00O O4 Al2 142.0(3) . . ?
C00I N4 C3 127.5(4) . . ?
C00I N4 C01I 108.9(4) . . ?
C01I N4 C3 123.5(4) . . ?
C00I N3 C01O 127.0(4) . . ?
C00I N3 C01S 108.8(4) . . ?
C01S N3 C01O 124.2(4) . . ?
N4 C00I C4 126.9(4) . . ?
N3 C00I N4 106.7(4) . . ?
N3 C00I C4 126.4(4) . . ?
C00I C4 H4A 109.2 . . ?
C00I C4 H4B 109.2 . . ?
C00I C4 C00V 112.0(4) . . ?
H4A C4 H4B 107.9 . . ?
C00V C4 H4A 109.2 . . ?
C00V C4 H4B 109.2 . . ?
O4 C00O C00V 121.1(4) . . ?
O4 C00O C010 119.7(4) . . ?
C00V C00O C010 119.2(4) . . ?
N4 C3 H3A 109.0 . . ?
N4 C3 H3B 109.0 . . ?
N4 C3 C011 112.7(3) . . ?
H3A C3 H3B 107.8 . . ?
C011 C3 H3A 109.0 . . ?
C011 C3 H3B 109.0 . . ?
C01E C00R H00R 119.7 . . ?
C01E C00R C011 120.5(4) . . ?
C011 C00R H00R 119.7 . . ?
C00O C00V C4 122.1(4) . . ?
C012 C00V C4 117.3(4) . . ?
C012 C00V C00O 120.5(4) . . ?
O3 C00W C01L 119.3(4) . . ?
O3 C00W C011 120.7(4) . . ?
C011 C00W C01L 120.0(4) . . ?
C012 C00Y C013 116.0(4) . . ?
C012 C00Y C015 123.1(4) . . ?
C013 C00Y C015 120.9(4) . . ?
C01G C01C C010 111.9(4) . . ?
C01Q C01C C01G 106.7(4) . . ?
C01Q C01C C01R 109.4(4) . . ?
C01Q C01C C010 109.9(4) . . ?
C01R C01C C01G 108.1(4) . . ?
C01R C01C C010 110.8(4) . . ?
C00R C01E C029 122.8(5) . . ?
C00R C01E C0 109.1(11) . . ?
C01U C01E C00R 116.9(5) . . ?
C01U C01E C029 120.2(5) . . ?
C01U C01E C0 130.1(11) . . ?
C01C C01G H01Z 109.5 . . ?
C01C C01G H 109.5 . . ?
C01C C01G HA 109.5 . . ?
H01Z C01G H 109.5 . . ?
H01Z C01G HA 109.5 . . ?
H C01G HA 109.5 . . ?
N4 C01I H01 126.2 . . ?
C01S C01I N4 107.5(4) . . ?
C01S C01I H01 126.2 . . ?
C00W C01L C01Y 121.8(4) . . ?
C01U C01L C00W 116.2(4) . . ?
C01U C01L C01Y 122.0(4) . . ?
N3 C01O H1 109.5 . . ?
N3 C01O HB 109.5 . . ?
N3 C01O HC 109.5 . . ?
H1 C01O HB 109.5 . . ?
H1 C01O HC 109.5 . . ?
HB C01O HC 109.5 . . ?
C01C C01Q H2 109.5 . . ?
C01C C01Q HD 109.5 . . ?
C01C C01Q HE 109.5 . . ?
H2 C01Q HD 109.5 . . ?
H2 C01Q HE 109.5 . . ?
HD C01Q HE 109.5 . . ?
C01C C01R H3 109.5 . . ?
C01C C01R HF 109.5 . . ?
C01C C01R HG 109.5 . . ?
H3 C01R HF 109.5 . . ?
H3 C01R HG 109.5 . . ?
HF C01R HG 109.5 . . ?
N3 C01S H4 125.9 . . ?
C01I C01S N3 108.1(4) . . ?
C01I C01S H4 125.9 . . ?
C01E C01U C01L 125.7(5) . . ?
C01E C01U H5 117.2 . . ?
C01L C01U H5 117.2 . . ?
H6 C01X HH 109.5 . . ?
H6 C01X HI 109.5 . . ?
HH C01X HI 109.5 . . ?
C015 C01X H6 109.5 . . ?
C015 C01X HH 109.5 . . ?
C015 C01X HI 109.5 . . ?
C01L C01Y C02A 110.7(5) . . ?
C021 C01Y C01L 111.9(5) . . ?
C021 C01Y C02A 107.2(5) . . ?
C021 C01Y C028 110.5(5) . . ?
C028 C01Y C01L 111.1(5) . . ?
C028 C01Y C02A 105.1(5) . . ?
C01Y C02A H02Y 109.5 . . ?
C01Y C02A HJ 109.5 . . ?
C01Y C02A HK 109.5 . . ?
H02Y C02A HJ 109.5 . . ?
H02Y C02A HK 109.5 . . ?
HJ C02A HK 109.5 . . ?
C00O C010 C01C 121.2(4) . . ?
C013 C010 C00O 117.3(4) . . ?
C013 C010 C01C 121.4(4) . . ?
C00R C011 C3 117.2(4) . . ?
C00W C011 C3 122.1(4) . . ?
C00W C011 C00R 120.5(4) . . ?
C00V C012 C00Y 122.5(4) . . ?
C00V C012 H012 118.8 . . ?
C00Y C012 H012 118.8 . . ?
C00Y C013 H013 117.8 . . ?
C010 C013 C00Y 124.4(4) . . ?
C010 C013 H013 117.8 . . ?
C00Y C015 C01X 109.7(4) . . ?
C023 C015 C00Y 110.2(4) . . ?
C023 C015 C01X 107.8(4) . . ?
C025 C015 C00Y 112.6(4) . . ?
C025 C015 C01X 107.4(5) . . ?
C025 C015 C023 109.0(5) . . ?
C01Y C021 H02Z 109.5 . . ?
C01Y C021 HL 109.5 . . ?
C01Y C021 HM 109.5 . . ?
H02Z C021 HL 109.5 . . ?
H02Z C021 HM 109.5 . . ?
HL C021 HM 109.5 . . ?
C015 C023 H02 109.5 . . ?
C015 C023 HN 109.5 . . ?
C015 C023 HO 109.5 . . ?
H02 C023 HN 109.5 . . ?
H02 C023 HO 109.5 . . ?
HN C023 HO 109.5 . . ?
C015 C025 H7 109.5 . . ?
C015 C025 HP 109.5 . . ?
C015 C025 HQ 109.5 . . ?
H7 C025 HP 109.5 . . ?
H7 C025 HQ 109.5 . . ?
HP C025 HQ 109.5 . . ?
C01Y C028 H8 109.5 . . ?
C01Y C028 HR 109.5 . . ?
C01Y C028 HS 109.5 . . ?
H8 C028 HR 109.5 . . ?
H8 C028 HS 109.5 . . ?
HR C028 HS 109.5 . . ?
H9 C02H HT 109.5 . . ?
H9 C02H HU 109.5 . . ?
HT C02H HU 109.5 . . ?
C029 C02H H9 109.5 . . ?
C029 C02H HT 109.5 . . ?
C029 C02H HU 109.5 . . ?
H10 C02N HV 109.5 . . ?
H10 C02N HW 109.5 . . ?
HV C02N HW 109.5 . . ?
C029 C02N H10 109.5 . . ?
C029 C02N HV 109.5 . . ?
C029 C02N HW 109.5 . . ?
H11 C02O HX 109.5 . . ?
H11 C02O HY 109.5 . . ?
HX C02O HY 109.5 . . ?
C029 C02O H11 109.5 . . ?
C029 C02O HX 109.5 . . ?
C029 C02O HY 109.5 . . ?
C01E C029 C02N 109.9(7) . . ?
C02H C029 C01E 108.5(8) . . ?
C02H C029 C02N 109.1(8) . . ?
C02O C029 C01E 112.1(8) . . ?
C02O C029 C02H 111.6(10) . . ?
C02O C029 C02N 105.6(9) . . ?
C01E C0 C02I 101.2(19) . . ?
C02P C0 C01E 105(2) . . ?
C02P C0 C02I 106(2) . . ?
C7 C0 C01E 126.5(19) . . ?
C7 C0 C02I 108(2) . . ?
C7 C0 C02P 108(2) . . ?
C0 C02I H12 109.5 . . ?
C0 C02I HZ 109.5 . . ?
C0 C02I H14 109.5 . . ?
H12 C02I HZ 109.5 . . ?
H12 C02I H14 109.5 . . ?
HZ C02I H14 109.5 . . ?
C0 C02P H13 109.5 . . ?
C0 C02P H15 109.5 . . ?
C0 C02P H16 109.5 . . ?
H13 C02P H15 109.5 . . ?
H13 C02P H16 109.5 . . ?
H15 C02P H16 109.5 . . ?
C0 C7 H7A 109.5 . . ?
C0 C7 H7B 109.5 . . ?
C0 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Al2 C1A H1AA 109.5 . . ?
Al2 C1A H1AB 109.5 . . ?
Al2 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
Al2 C5 H5A 109.5 . . ?
Al2 C5 H5B 109.5 . . ?
Al2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 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
Al1 O2 C00S C00U 129.8(4) . . . . ?
Al1 O2 C00S C00Z -53.4(6) . . . . ?
Al1 O1 C00J C00N -56.2(7) . . . . ?
Al1 O1 C00J C014 126.2(5) . . . . ?
O2 Al1 O1 C00J 68.8(6) . . . . ?
O2 C00S C00U C00X 0.8(6) . . . . ?
O2 C00S C00U C01B 179.9(4) . . . . ?
O2 C00S C00Z C1 -2.1(7) . . . . ?
O2 C00S C00Z C017 -179.3(4) . . . . ?
O1 Al1 O2 C00S 88.9(4) . . . . ?
O1 C00J C00N C2 -4.0(6) . . . . ?
O1 C00J C00N C01D 178.1(4) . . . . ?
O1 C00J C014 C00M 3.2(6) . . . . ?
O1 C00J C014 C01H 179.9(4) . . . . ?
N2 C00L C1 C00Z -95.0(5) . . . . ?
N2 C01A C018 N1 -0.8(5) . . . . ?
N1 C00L C1 C00Z 82.2(5) . . . . ?
C00J C00N C2 N1 -97.5(5) . . . . ?
C00J C00N C01D C01J 2.9(8) . . . . ?
C00L N2 C01A C018 0.9(5) . . . . ?
C00L N1 C2 C00N 91.6(5) . . . . ?
C00L N1 C018 C01A 0.5(5) . . . . ?
C00L C1 C00Z C00S -101.6(5) . . . . ?
C00L C1 C00Z C017 75.7(5) . . . . ?
C00N C00J C014 C00M -174.4(4) . . . . ?
C00N C00J C014 C01H 2.3(6) . . . . ?
C00N C01D C01J C01H 0.7(8) . . . . ?
C00N C01D C01J C02B 170.9(6) . . . . ?
C00N C01D C01J C02C -161.4(12) . . . . ?
C1 C00Z C017 C016 -176.8(4) . . . . ?
C00S C00U C00X C01F 61.6(6) . . . . ?
C00S C00U C00X C01T -60.2(5) . . . . ?
C00S C00U C00X C01V -179.6(4) . . . . ?
C00S C00U C01B C016 -1.8(7) . . . . ?
C00S C00Z C017 C016 0.6(7) . . . . ?
C2 N1 C00L N2 -176.6(4) . . . . ?
C2 N1 C00L C1 5.7(7) . . . . ?
C2 N1 C018 C01A 177.3(4) . . . . ?
C2 C00N C01D C01J -175.2(5) . . . . ?
C00U C00S C00Z C1 174.6(4) . . . . ?
C00U C00S C00Z C017 -2.6(7) . . . . ?
C00U C01B C016 C01K -178.3(4) . . . . ?
C00U C01B C016 C017 -0.1(7) . . . . ?
C00X C00U C01B C016 177.3(4) . . . . ?
C00Z C00S C00U C00X -176.0(4) . . . . ?
C00Z C00S C00U C01B 3.1(6) . . . . ?
C01A N2 C00L N1 -0.6(5) . . . . ?
C01A N2 C00L C1 177.1(4) . . . . ?
C01B C00U C00X C01F -117.5(5) . . . . ?
C01B C00U C00X C01T 120.7(5) . . . . ?
C01B C00U C00X C01V 1.3(6) . . . . ?
C01B C016 C017 C00Z 0.8(7) . . . . ?
C01D C00N C2 N1 80.4(5) . . . . ?
C01D C01J C02B C02E 55.2(11) . . . . ?
C01D C01J C02B C02G 173.1(8) . . . . ?
C01D C01J C02B C02Q -66.4(10) . . . . ?
C01D C01J C02C C02F -131.4(16) . . . . ?
C01D C01J C02C C02R 108.0(19) . . . . ?
C01D C01J C02C C8 -20(3) . . . . ?
C01H C01J C02B C02E -135.4(8) . . . . ?
C01H C01J C02B C02G -17.5(13) . . . . ?
C01H C01J C02B C02Q 103.1(9) . . . . ?
C01H C01J C02C C02F 67(2) . . . . ?
C01H C01J C02C C02R -53(2) . . . . ?
C01H C01J C02C C8 178.9(17) . . . . ?
C01J C01H C014 C00J 1.4(8) . . . . ?
C01J C01H C014 C00M 178.1(5) . . . . ?
C01K C016 C017 C00Z 179.0(5) . . . . ?
C01M C00M C014 C00J 55.5(6) . . . . ?
C01M C00M C014 C01H -121.0(5) . . . . ?
C01N N2 C00L N1 178.0(4) . . . . ?
C01N N2 C00L C1 -4.3(7) . . . . ?
C01N N2 C01A C018 -177.8(4) . . . . ?
C01P C00M C014 C00J 174.4(4) . . . . ?
C01P C00M C014 C01H -2.1(6) . . . . ?
C014 C00J C00N C2 173.6(4) . . . . ?
C014 C00J C00N C01D -4.3(6) . . . . ?
C014 C01H C01J C01D -2.9(8) . . . . ?
C014 C01H C01J C02B -172.7(7) . . . . ?
C014 C01H C01J C02C 159.3(12) . . . . ?
C018 N1 C00L N2 0.1(5) . . . . ?
C018 N1 C00L C1 -177.6(4) . . . . ?
C018 N1 C2 C00N -84.7(5) . . . . ?
C019 C00M C014 C00J -66.3(5) . . . . ?
C019 C00M C014 C01H 117.2(5) . . . . ?
C022 C01K C016 C01B -60.9(6) . . . . ?
C022 C01K C016 C017 121.0(5) . . . . ?
C024 C01K C016 C01B -177.6(5) . . . . ?
C024 C01K C016 C017 4.3(7) . . . . ?
C027 C01K C016 C01B 57.5(7) . . . . ?
C027 C01K C016 C017 -120.6(6) . . . . ?
Br1 Al1 O2 C00S -29.9(5) . . . . ?
Br1 Al1 O1 C00J -170.1(5) . . . . ?
C2A Al1 O2 C00S -147.9(8) . . . . ?
C2A Al1 O1 C00J -59.1(9) . . . . ?
Br2 Al1 O2 C00S -154.0(4) . . . . ?
Br2 Al1 O1 C00J -46.2(5) . . . . ?
C6 Al1 O2 C00S -30.3(9) . . . . ?
C6 Al1 O1 C00J -169.2(10) . . . . ?
Al2 O3 C00W C01L 118.4(5) . . . . ?
Al2 O3 C00W C011 -62.9(7) . . . . ?
Al2 O4 C00O C00V -52.0(7) . . . . ?
Al2 O4 C00O C010 130.9(4) . . . . ?
O3 Al2 O4 C00O 84.8(5) . . . . ?
O3 C00W C01L C01U -179.1(5) . . . . ?
O3 C00W C01L C01Y 4.0(8) . . . . ?
O3 C00W C011 C3 -5.3(7) . . . . ?
O3 C00W C011 C00R 178.7(4) . . . . ?
O4 Al2 O3 C00W 77.2(5) . . . . ?
O4 C00O C00V C4 0.4(7) . . . . ?
O4 C00O C00V C012 179.5(4) . . . . ?
O4 C00O C010 C01C -0.5(7) . . . . ?
O4 C00O C010 C013 179.6(4) . . . . ?
N4 C00I C4 C00V 82.1(5) . . . . ?
N4 C3 C011 C00R 84.7(5) . . . . ?
N4 C3 C011 C00W -91.4(5) . . . . ?
N4 C01I C01S N3 0.5(6) . . . . ?
N3 C00I C4 C00V -98.3(5) . . . . ?
C00I N4 C3 C011 94.8(5) . . . . ?
C00I N4 C01I C01S -0.7(5) . . . . ?
C00I N3 C01S C01I -0.2(6) . . . . ?
C00I C4 C00V C00O -103.5(5) . . . . ?
C00I C4 C00V C012 77.3(5) . . . . ?
C4 C00V C012 C00Y -178.2(4) . . . . ?
C00O C00V C012 C00Y 2.6(7) . . . . ?
C00O C010 C013 C00Y -0.8(7) . . . . ?
C3 N4 C00I N3 -176.9(4) . . . . ?
C3 N4 C00I C4 2.7(7) . . . . ?
C3 N4 C01I C01S 176.9(4) . . . . ?
C00R C01E C01U C01L -3.7(10) . . . . ?
C00R C01E C029 C02H -127.7(8) . . . . ?
C00R C01E C029 C02N 113.1(7) . . . . ?
C00R C01E C029 C02O -4.0(13) . . . . ?
C00R C01E C0 C02I 69.7(17) . . . . ?
C00R C01E C0 C02P -179.6(16) . . . . ?
C00R C01E C0 C7 -53(3) . . . . ?
C00V C00O C010 C01C -177.6(4) . . . . ?
C00V C00O C010 C013 2.5(7) . . . . ?
C00W C01L C01U C01E 1.1(9) . . . . ?
C00W C01L C01Y C02A 175.6(6) . . . . ?
C00W C01L C01Y C021 56.0(7) . . . . ?
C00W C01L C01Y C028 -68.0(7) . . . . ?
C01C C010 C013 C00Y 179.3(4) . . . . ?
C01E C00R C011 C3 -176.3(5) . . . . ?
C01E C00R C011 C00W -0.1(7) . . . . ?
C01G C01C C010 C00O 179.5(4) . . . . ?
C01G C01C C010 C013 -0.6(6) . . . . ?
C01I N4 C00I N3 0.6(5) . . . . ?
C01I N4 C00I C4 -179.8(4) . . . . ?
C01I N4 C3 C011 -82.4(5) . . . . ?
C01L C00W C011 C3 173.4(4) . . . . ?
C01L C00W C011 C00R -2.6(7) . . . . ?
C01O N3 C00I N4 179.8(4) . . . . ?
C01O N3 C00I C4 0.2(7) . . . . ?
C01O N3 C01S C01I 179.8(5) . . . . ?
C01Q C01C C010 C00O 61.2(6) . . . . ?
C01Q C01C C010 C013 -118.9(5) . . . . ?
C01R C01C C010 C00O -59.8(6) . . . . ?
C01R C01C C010 C013 120.1(5) . . . . ?
C01S N3 C00I N4 -0.3(5) . . . . ?
C01S N3 C00I C4 -179.9(4) . . . . ?
C01U C01E C029 C02H 52.9(11) . . . . ?
C01U C01E C029 C02N -66.3(9) . . . . ?
C01U C01E C029 C02O 176.6(9) . . . . ?
C01U C01E C0 C02I -133.4(15) . . . . ?
C01U C01E C0 C02P -23(2) . . . . ?
C01U C01E C0 C7 104(2) . . . . ?
C01U C01L C01Y C02A -1.0(9) . . . . ?
C01U C01L C01Y C021 -120.6(6) . . . . ?
C01U C01L C01Y C028 115.3(6) . . . . ?
C01Y C01L C01U C01E 178.0(6) . . . . ?
C010 C00O C00V C4 177.5(4) . . . . ?
C010 C00O C00V C012 -3.4(7) . . . . ?
C011 C00R C01E C01U 3.1(8) . . . . ?
C011 C00R C01E C029 -176.4(6) . . . . ?
C011 C00R C01E C0 163.4(11) . . . . ?
C011 C00W C01L C01U 2.1(8) . . . . ?
C011 C00W C01L C01Y -174.7(5) . . . . ?
C012 C00Y C013 C010 0.0(7) . . . . ?
C012 C00Y C015 C01X 117.9(5) . . . . ?
C012 C00Y C015 C023 -123.6(5) . . . . ?
C012 C00Y C015 C025 -1.7(7) . . . . ?
C013 C00Y C012 C00V -0.9(7) . . . . ?
C013 C00Y C015 C01X -61.2(6) . . . . ?
C013 C00Y C015 C023 57.3(6) . . . . ?
C013 C00Y C015 C025 179.2(5) . . . . ?
C015 C00Y C012 C00V 180.0(5) . . . . ?
C015 C00Y C013 C010 179.2(4) . . . . ?
C029 C01E C01U C01L 175.8(7) . . . . ?
C0 C01E C01U C01L -159.1(13) . . . . ?
Br3 Al2 O3 C00W -163.2(5) . . . . ?
Br3 Al2 O4 C00O -32.4(5) . . . . ?
C1A Al2 O3 C00W -41.8(11) . . . . ?
C1A Al2 O4 C00O -154.3(12) . . . . ?
Br4 Al2 O3 C00W -39.4(5) . . . . ?
Br4 Al2 O4 C00O -157.2(4) . . . . ?
C5 Al2 O3 C00W -164.1(9) . . . . ?
C5 Al2 O4 C00O -35.5(9) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 295 electrons were 
found in a volume of 1327Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[C4H8O], 1[C4H8O] per Asymmetric Unit 
which account for 320 electrons 
per unit cell.
;
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 -0.088 -0.620 0.000 662.4 146.3 '4 THF'
2 -0.853 0.035 0.500 664.8 149.4 '4 THF'

_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 1.406
_oxdiff_exptl_absorpt_empirical_full_min 0.760
####################################################################### 
# 
# 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_sg_483_5june
_database_code_depnum_ccdc_archive 'CCDC 2541598'
loop_
_audit_author_name
_audit_author_address
'Debabrata Mukherjee'
;Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2026-03-27 deposited with the CCDC.	2026-05-19 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V156 by Daniel Kratzert, Freiburg 2026, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2025/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C81 H130 K3 N4 O10'
_chemical_formula_moiety         'C73 H114 K3 N4 O8, 2(C4 H8 O)'
_chemical_formula_weight         1437.18
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4375(3)
_cell_length_b                   16.7453(4)
_cell_length_c                   19.3647(5)
_cell_angle_alpha                92.178(2)
_cell_angle_beta                 105.282(2)
_cell_angle_gamma                95.822(2)
_cell_volume                     4172.06(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    105(7)
_cell_measurement_reflns_used    22194
_cell_measurement_theta_min      2.3640
_cell_measurement_theta_max      67.7300
_exptl_crystal_description       block
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_F_000             1562
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.116
_exptl_absorpt_coefficient_mu    1.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86213
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.753
_shelx_estimated_absorpt_T_max   0.811
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      105(7)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix3000
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00 -11.00   0.50    2.86    --  -40.58 124.00 -85.00  148
  2  ω   -109.00 -56.00   0.50    2.86    --  -40.58-149.00  31.00  106
  3  ω   -104.00 -25.00   0.50    2.86    --  -40.58 149.00  78.00  158
  4  ω     33.00  89.00   0.50    2.86    --   40.58-124.00-164.00  112
  5  ω     46.00 106.00   0.50    2.86    --   40.58-149.00  31.00  120
  6  ω   -150.00 -56.00   0.50   11.44    --  -82.50-149.00  31.00  188
  7  ω    -85.00 -18.00   0.50   11.44    --  -82.50 124.00 -85.00  134
  8  ω   -147.00 -73.00   0.50   11.44    --  -82.50-124.00-164.00  148
  9  ω   -104.00 -25.00   0.50   11.44    --  -82.50 149.00  78.00  158
 10  ω     95.00 161.00   0.50   11.44    --   96.35 124.00 -85.00  132
 11  ω     33.00 111.00   0.50   11.44    --   96.35-124.00-164.00  156
 12  ω     46.00 129.00   0.50   11.44    --   96.35-149.00  31.00  166
 13  ω     78.00 165.00   0.50   11.44    --   96.35 149.00  78.00  174
 14  ω   -109.00 -14.00   0.50    2.86    --  -40.58 -77.00-150.00  190
 15  ω    -43.00  26.00   0.50    2.86    --  -40.58  38.00   0.00  138
 16  ω    -24.00  35.00   0.50    2.86    --  -40.58  12.00 150.00  118
 17  ω    -24.00  35.00   0.50    2.86    --  -40.58  12.00 -60.00  118
 18  ω    -31.00  30.00   0.50    2.86    --  -40.58  25.00 -90.00  122
 19  ω    -24.00  35.00   0.50    2.86    --  -40.58  12.00-180.00  118
 20  ω   -109.00 -14.00   0.50    2.86    --  -40.58 -77.00  90.00  190
 21  ω    -24.00  35.00   0.50    2.86    --  -40.58  12.00-120.00  118
 22  ω    -78.00   4.00   0.50    2.86    --  -40.58 104.00   0.00  164
 23  ω     13.00  43.00   0.50    2.86    --   40.58  81.00 -83.09   60
 24  ω     12.00  43.00   0.50    2.86    --   40.58  83.00  24.36   62
 25  ω    -29.00  31.00   0.50    2.86    --   40.58 -25.00-120.00  120
 26  ω      8.00  42.00   0.50    2.86    --   40.58  92.00 -51.55   68
 27  ω     22.00 107.00   0.50    2.86    --   40.58  50.00 150.00  170
 28  ω      9.00  43.00   0.50    2.86    --   40.58  90.00  -2.17   68
 29  ω     10.00  43.00   0.50    2.86    --   40.58  87.00  60.13   66
 30  ω     18.00  78.00   0.50    2.86    --   40.58-104.00  90.00  120
 31  ω    -47.00 -15.00   0.50   11.44    --  -82.50  42.00 -30.00   64
 32  ω   -149.00 -73.00   0.50   11.44    --  -82.50 -50.00-150.00  152
 33  ω    -46.00 -16.00   0.50   11.44    --  -82.50  42.00 -90.00   60
 34  ω    -47.00 -16.00   0.50   11.44    --  -82.50  42.00  60.00   62
 35  ω    -46.00 -18.00   0.50   11.44    --  -82.50  42.00  30.00   56
 36  ω    -42.00 -16.00   0.50   11.44    --  -82.50  42.00 150.00   52
 37  ω   -148.00 -67.00   0.50   11.44    --  -82.50 -77.00 -90.00  162
 38  ω     42.00  67.00   0.50   11.44    --   96.35 -77.00 -30.00   50
 39  ω     85.00 164.00   0.50   11.44    --   96.35  33.00 -60.00  158
 40  ω    140.00 165.00   0.50   11.44    --   96.35 145.00-120.00   50
 41  ω    102.00 127.00   0.50   11.44    --   96.35 -87.00-180.00   50
 42  ω     26.00  71.00   0.50   11.44    --   96.35 -87.00-180.00   90
 43  ω     82.00 114.00   0.50   11.44    --   96.35 145.00-120.00   64
 44  ω    127.00 152.00   0.50   11.44    --   96.35  42.00  90.00   50
 45  ω     60.00  95.00   0.50   11.44    --   96.35-117.00  90.00   70
 46  ω     30.00  56.00   0.50   11.44    --   96.35 -50.00   0.00   52
 47  ω     35.00 110.00   0.50   11.44    --   96.35-117.00  30.00  150
 48  ω     31.00  57.00   0.50   11.44    --   96.35 -50.00 150.00   52
 49  ω     82.00 142.00   0.50   11.44    --   96.35 145.00-150.00  120
 50  ω     30.00  57.00   0.50   11.44    --   96.35 -50.00 -90.00   54
 51  ω     80.00 125.00   0.50   11.44    --   96.35  42.00  90.00   90
 52  ω     37.00  74.00   0.50   11.44    --   96.35 -77.00   0.00   74
 53  ω     32.00  58.00   0.50   11.44    --   96.35 -59.00 -90.00   52
 54  ω     46.00 127.00   0.50   11.44    --   96.35-145.00 -90.00  162
 55  ω     30.00  68.00   0.50   11.44    --   96.35 -59.00  30.00   76
 56  ω     33.00 109.00   0.50   11.44    --   96.35-117.00 -90.00  152
 57  ω     28.00  58.00   0.50   11.44    --   96.35 -59.00 120.00   60
 58  ω     30.00  55.00   0.50   11.44    --   96.35 -50.00-120.00   50
 59  ω     81.00 166.00   0.50   11.44    --   96.35  25.00   0.00  170
 60  ω    140.00 165.00   0.50   11.44    --   96.35 145.00   0.00   50
 61  ω     99.00 129.00   0.50   11.44    --   96.35 117.00 -60.00   60
 62  ω     34.00  83.00   0.50   11.44    --   96.35 -68.00-120.00   98
 63  ω     93.00 119.00   0.50   11.44    --   96.35 145.00   0.00   52
 64  ω     81.00 163.00   0.50   11.44    --   96.35  25.00  60.00  164
 65  ω    112.00 143.00   0.50   11.44    --   96.35  33.00 150.00   62
 66  ω     46.00 126.00   0.50   11.44    --   96.35-145.00-180.00  160
 67  ω    137.00 164.00   0.50   11.44    --   96.35  25.00  30.00   54
 68  ω     49.00 110.00   0.50   11.44    --   96.35-117.00 120.00  122
 69  ω     51.00  82.00   0.50   11.44    --   96.35 -68.00  90.00   62
 70  ω     85.00 111.00   0.50   11.44    --   96.35  25.00  30.00   52
 71  ω     80.00 105.00   0.50   11.44    --   96.35 -77.00 -30.00   50
 72  ω     34.00  62.00   0.50   11.44    --   96.35 -68.00-150.00   56
 73  ω    105.00 143.00   0.50   11.44    --   96.35  96.00 -30.00   76
;
_diffrn_reflns_number            53388
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_theta_min         2.371
_diffrn_reflns_theta_max         68.845
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             14954
_reflns_number_gt                11427
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1883P)²+4.0252P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         14954
_refine_ls_number_parameters     864
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0944
_refine_ls_wR_factor_ref         0.2989
_refine_ls_wR_factor_gt          0.2739
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.639
_refine_diff_density_min         -1.329
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
K K 0.3868 1.0657 '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'

_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.
;
_audit_creation_date             2026-03-26
_chemical_oxdiff_formula         'C H N O K'
_chemical_oxdiff_usercomment     100K
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0638988000
_diffrn_orient_matrix_UB_12      0.0588076000
_diffrn_orient_matrix_UB_13      -0.0473655000
_diffrn_orient_matrix_UB_21      0.0158794000
_diffrn_orient_matrix_UB_22      -0.0430242000
_diffrn_orient_matrix_UB_23      -0.0673755000
_diffrn_orient_matrix_UB_31      -0.0999061000
_diffrn_orient_matrix_UB_32      -0.0572855000
_diffrn_orient_matrix_UB_33      -0.0070442000
_olex2_refinement_description    
;
1. Restrained distances
 C59-C58 \\sim C60-C59 \\sim C60-C57 \\sim O00H-C57 \\sim O00H-C58
 with sigma of 0.02
 O1-C68 \\sim O1-C67
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C36) = Uanis(C67) = Uanis(C68) = Uanis(C66) = Uanis(C65)
Uanis(C57) = Uanis(C60)
Uanis(C59) = Uanis(C60)
Uanis(C57) = Uanis(O00H) = Uanis(C58) = Uanis(C59) = Uanis(C60)
Uanis(C61) = Uanis(C63)
3. Rigid body (RIGU) restrains
 C57, C60, C59, C58, O00H
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C2(H2), C58(H58B)
4.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C4(H4A,H4B), C48(H48A,H48B), C01J(H01A,H01B), C76(H76A,H76B),
 C74(H74A,H74B), C62(H62A,H62B), C75(H75A,H75B), C57(H57A,H57B), C01U(H01C,
 H01D), C01V(H01E,H01F), C72(H72A,H72B), C024(H02A,H02B), C64(H64A,H64B),
 C63(H63A,H63B), C55(H55A,H55B), C69(H69A,H69B), C71(H71A,H71B), C61(H61A,H61B),
  C54(H54A,H54B), C56(H56A,H56B), C60(H60A,H60B), C53(H53A,H53B), C70(H70A,
 H70B), C59(H59A,H59B), C65(H65A,H65B), C67(H67A,H67B), C68(H68A,H68B),
 C66(H66A,H66B)
4.c Aromatic/amide H refined with riding coordinates:
 C30(H30), C28(H28), C42(H42), C10(H10), C40(H40), C1(H1), C8(H8), C20(H20),
 C19(H19)
4.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C46(H46A,H46B,H46C), C13(H13A,H13B,
 H13C), C12(H12A,H12B,H12C), C47(H47A,H47B,H47C), C37(H37A,H37B,H37C), C36(H36A,
 H36B,H36C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C33(H33A,H33B,H33C),
 C35(H35A,H35B,H35C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C16(H16A,H16B,
 H16C), C18(H18A,H18B,H18C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C51(H51A,
 H51B,H51C)
;

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
K001 K 0.69574(6) 0.73763(5) 0.26311(4) 0.0378(2) Uani 1 1 d . . . . .
K002 K 0.41438(7) 0.58100(5) 0.30670(5) 0.0458(3) Uani 1 1 d . . . . .
K003 K 0.41708(6) 0.69277(5) 0.14067(5) 0.0452(3) Uani 1 1 d . . . . .
O004 O 0.6027(2) 0.64919(16) 0.35328(15) 0.0397(6) Uani 1 1 d . . . . .
O005 O 0.5364(2) 0.82035(15) 0.19770(14) 0.0385(6) Uani 1 1 d . . . . .
O006 O 0.3777(2) 0.54597(17) 0.16519(16) 0.0446(7) Uani 1 1 d . . . . .
O007 O 0.2885(2) 0.6141(2) 0.40138(18) 0.0566(8) Uani 1 1 d . . . . .
O008 O 0.8639(2) 0.6982(2) 0.21008(18) 0.0585(8) Uani 1 1 d . . . . .
N009 N 0.6188(2) 0.5272(2) 0.07006(18) 0.0398(7) Uani 1 1 d . . . . .
N00A N 0.6034(2) 0.62929(19) 0.14054(18) 0.0386(7) Uani 1 1 d . . . . .
N00B N 0.3110(3) 0.8468(2) 0.2923(2) 0.0469(8) Uani 1 1 d . . . . .
O00C O 0.3827(3) 0.4312(2) 0.3469(2) 0.0720(10) Uani 1 1 d . . . . .
N00D N 0.3264(3) 0.7243(2) 0.2555(2) 0.0513(9) Uani 1 1 d . . . . .
O00E O 0.0929(3) 0.9721(3) 0.2145(2) 0.0746(10) Uani 1 1 d . . . . .
C25 C 0.5487(3) 0.8773(2) 0.3139(2) 0.0336(8) Uani 1 1 d . . . . .
C30 C 0.5810(3) 0.9421(2) 0.3643(2) 0.0358(8) Uani 1 1 d . . . . .
H30 H 0.572843 0.935568 0.411122 0.043 Uiso 1 1 calc R U . . .
O00H O 0.8689(3) 0.8423(3) 0.3199(3) 0.1126(13) Uani 1 1 d D . . . .
C3 C 0.5975(3) 0.5497(2) 0.1322(2) 0.0367(8) Uani 1 1 d . . . . .
C44 C 0.6581(3) 0.6896(2) 0.4130(2) 0.0368(8) Uani 1 1 d . . . . .
C26 C 0.5640(3) 0.8833(2) 0.24368(19) 0.0343(8) Uani 1 1 d . . . . .
C29 C 0.6248(3) 1.0163(2) 0.3497(2) 0.0397(9) Uani 1 1 d . . . . .
C24 C 0.4927(3) 0.7990(2) 0.3275(2) 0.0343(8) Uani 1 1 d . . . . .
C43 C 0.7550(3) 0.6660(2) 0.4533(2) 0.0402(9) Uani 1 1 d . . . . .
C5 C 0.4744(3) 0.4367(2) 0.1590(2) 0.0404(9) Uani 1 1 d . . . . .
C21 C 0.3773(3) 0.7910(2) 0.2916(2) 0.0394(9) Uani 1 1 d . . . . .
C38 C 0.5134(3) 0.7767(2) 0.4062(2) 0.0364(8) Uani 1 1 d . . . . .
H38A H 0.498917 0.822166 0.434817 0.044 Uiso 1 1 calc R U . . .
H38B H 0.463509 0.729746 0.408297 0.044 Uiso 1 1 calc R U . . .
C28 C 0.6380(3) 1.0217(2) 0.2807(2) 0.0435(9) Uani 1 1 d . . . . .
H28 H 0.666910 1.071743 0.268843 0.052 Uiso 1 1 calc R U . . .
C39 C 0.6217(3) 0.7570(2) 0.4411(2) 0.0372(8) Uani 1 1 d . . . . .
C42 C 0.8097(3) 0.7122(3) 0.5158(2) 0.0483(10) Uani 1 1 d . . . . .
H42 H 0.874634 0.696749 0.541534 0.058 Uiso 1 1 calc R U . . .
C6 C 0.3784(3) 0.4691(2) 0.1513(2) 0.0402(9) Uani 1 1 d . . . . .
C2 C 0.6284(3) 0.6580(3) 0.0809(2) 0.0435(9) Uani 1 1 d . . . . .
H2 H 0.685411 0.703608 0.090717 0.052 Uiso 1 1 calc R U . . .
C10 C 0.4774(4) 0.3548(2) 0.1473(2) 0.0467(10) Uani 1 1 d . . . . .
H10 H 0.543037 0.335156 0.154236 0.056 Uiso 1 1 calc R U . . .
C40 C 0.6807(3) 0.7999(3) 0.5044(2) 0.0431(9) Uani 1 1 d . . . . .
H40 H 0.654396 0.844999 0.521579 0.052 Uiso 1 1 calc R U . . .
C1 C 0.6387(3) 0.5962(3) 0.0369(2) 0.0433(9) Uani 1 1 d . . . . .
H1 H 0.656040 0.599763 -0.007452 0.052 Uiso 1 1 calc R U . . .
C31 C 0.6530(4) 1.0874(3) 0.4061(2) 0.0475(10) Uani 1 1 d . . . . .
C4 C 0.5748(3) 0.4932(2) 0.1850(2) 0.0394(8) Uani 1 1 d . . . . .
H4A H 0.572065 0.525160 0.228448 0.047 Uiso 1 1 calc R U . . .
H4B H 0.633158 0.460338 0.199335 0.047 Uiso 1 1 calc R U . . .
C9 C 0.3875(4) 0.3001(3) 0.1257(2) 0.0532(11) Uani 1 1 d . . . . .
C8 C 0.2945(4) 0.3323(3) 0.1172(2) 0.0532(12) Uani 1 1 d . . . . .
H8 H 0.232283 0.296346 0.102419 0.064 Uiso 1 1 calc R U . . .
C45 C 0.7950(3) 0.5891(3) 0.4298(2) 0.0454(9) Uani 1 1 d . . . . .
C22 C 0.6274(3) 0.4458(3) 0.0446(2) 0.0471(10) Uani 1 1 d . . . . .
H22A H 0.683022 0.423481 0.079231 0.071 Uiso 1 1 calc R U . . .
H22B H 0.643400 0.447178 -0.001945 0.071 Uiso 1 1 calc R U . . .
H22C H 0.561514 0.411975 0.039240 0.071 Uiso 1 1 calc R U . . .
C41 C 0.7758(3) 0.7794(3) 0.5432(2) 0.0496(10) Uani 1 1 d . . . . .
C48 C 0.8101(3) 0.5949(3) 0.3539(2) 0.0485(10) Uani 1 1 d . . . . .
H48A H 0.783090 0.542648 0.326377 0.058 Uiso 1 1 calc R U . . .
H48B H 0.885474 0.604255 0.358006 0.058 Uiso 1 1 calc R U . . .
C7 C 0.2853(3) 0.4134(3) 0.1288(2) 0.0479(10) Uani 1 1 d . . . . .
C27 C 0.6112(3) 0.9580(2) 0.2283(2) 0.0424(9) Uani 1 1 d . . . . .
C23 C 0.3330(3) 0.9282(3) 0.3252(3) 0.0577(12) Uani 1 1 d . . . . .
H23A H 0.368980 0.927207 0.376235 0.087 Uiso 1 1 calc R U . . .
H23B H 0.267694 0.951596 0.320323 0.087 Uiso 1 1 calc R U . . .
H23C H 0.377098 0.960841 0.301417 0.087 Uiso 1 1 calc R U . . .
O01B O 0.7775(4) 0.3488(4) 0.1968(3) 0.1128(18) Uani 1 1 d . . . . .
C46 C 0.7158(4) 0.5160(3) 0.4299(3) 0.0539(11) Uani 1 1 d . . . . .
H46A H 0.647871 0.524375 0.398700 0.081 Uiso 1 1 calc R U . . .
H46B H 0.710297 0.509531 0.478876 0.081 Uiso 1 1 calc R U . . .
H46C H 0.738907 0.467432 0.412167 0.081 Uiso 1 1 calc R U . . .
C11 C 0.1789(3) 0.4438(3) 0.1184(3) 0.0598(13) Uani 1 1 d . . . . .
C73 C 0.1905(4) 0.5682(4) 0.3667(3) 0.0613(13) Uani 1 1 d . . . . .
C13 C 0.1628(3) 0.5065(4) 0.0620(3) 0.0621(14) Uani 1 1 d . . . . .
H13A H 0.221652 0.548911 0.074606 0.093 Uiso 1 1 calc R U . . .
H13B H 0.098514 0.530066 0.060454 0.093 Uiso 1 1 calc R U . . .
H13C H 0.158064 0.480516 0.014828 0.093 Uiso 1 1 calc R U . . .
C01G C 0.6322(5) 0.9673(3) 0.1545(3) 0.0614(13) Uani 1 1 d . . . . .
C12 C 0.1713(4) 0.4820(4) 0.1906(3) 0.0633(14) Uani 1 1 d . . . . .
H12A H 0.192863 0.445221 0.228484 0.095 Uiso 1 1 calc R U . . .
H12B H 0.099452 0.492029 0.186497 0.095 Uiso 1 1 calc R U . . .
H12C H 0.216846 0.532971 0.202529 0.095 Uiso 1 1 calc R U . . .
C47 C 0.8992(4) 0.5741(3) 0.4800(3) 0.0582(12) Uani 1 1 d . . . . .
H47A H 0.918865 0.522796 0.464837 0.087 Uiso 1 1 calc R U . . .
H47B H 0.892835 0.571948 0.529153 0.087 Uiso 1 1 calc R U . . .
H47C H 0.952513 0.617763 0.478073 0.087 Uiso 1 1 calc R U . . .
C01J C 0.8780(4) 0.6177(3) 0.1876(3) 0.0643(13) Uani 1 1 d . . . . .
H01A H 0.809783 0.585669 0.166483 0.077 Uiso 1 1 calc R U . . .
H01B H 0.916416 0.590298 0.229102 0.077 Uiso 1 1 calc R U . . .
C76 C 0.2688(4) 0.6848(3) 0.4368(3) 0.0657(14) Uani 1 1 d . . . . .
H76A H 0.269732 0.731155 0.406619 0.079 Uiso 1 1 calc R U . . .
H76B H 0.321937 0.698061 0.483170 0.079 Uiso 1 1 calc R U . . .
C20 C 0.2140(3) 0.8121(3) 0.2538(3) 0.0654(15) Uani 1 1 d . . . . .
H20 H 0.151594 0.836777 0.244338 0.078 Uiso 1 1 calc R U . . .
C37 C 0.7014(5) 0.9043(3) 0.1412(3) 0.0708(16) Uani 1 1 d . . . . .
H37A H 0.665957 0.850298 0.141531 0.106 Uiso 1 1 calc R U . . .
H37B H 0.767062 0.911404 0.178993 0.106 Uiso 1 1 calc R U . . .
H37C H 0.715480 0.911017 0.094446 0.106 Uiso 1 1 calc R U . . .
C15 C 0.3947(5) 0.2099(3) 0.1151(3) 0.0690(15) Uani 1 1 d . . . . .
C19 C 0.2240(3) 0.7375(3) 0.2322(3) 0.0672(15) Uani 1 1 d . . . . .
H19 H 0.169047 0.699472 0.205005 0.081 Uiso 1 1 calc R U . . .
C49 C 0.8414(4) 0.8247(4) 0.6133(3) 0.0738(17) Uani 1 1 d . . . . .
C74 C 0.1082(4) 0.6117(4) 0.3838(4) 0.0754(16) Uani 1 1 d . . . . .
H74A H 0.053842 0.573843 0.394835 0.091 Uiso 1 1 calc R U . . .
H74B H 0.075542 0.643244 0.343423 0.091 Uiso 1 1 calc R U . . .
C62 C 0.3992(5) 0.4194(4) 0.4207(3) 0.0727(16) Uani 1 1 d . . . . .
H62A H 0.336041 0.390779 0.429679 0.087 Uiso 1 1 calc R U . . .
H62B H 0.415841 0.471777 0.449069 0.087 Uiso 1 1 calc R U . . .
C75 C 0.1653(4) 0.6658(4) 0.4483(3) 0.0649(13) Uani 1 1 d . . . . .
H75A H 0.131143 0.715171 0.450701 0.078 Uiso 1 1 calc R U . . .
H75B H 0.169586 0.638018 0.493037 0.078 Uiso 1 1 calc R U . . .
C57 C 0.9708(5) 0.8285(5) 0.3566(4) 0.1126(13) Uani 1 1 d D . . . .
H57A H 0.980901 0.771143 0.350593 0.135 Uiso 1 1 calc R U . . .
H57B H 1.023140 0.862075 0.339474 0.135 Uiso 1 1 calc R U . . .
C01U C 0.9181(5) 0.7036(5) 0.1047(3) 0.086(2) Uani 1 1 d . . . . .
H01C H 0.854034 0.698716 0.064572 0.103 Uiso 1 1 calc R U . . .
H01D H 0.977022 0.727969 0.087786 0.103 Uiso 1 1 calc R U . . .
C01V C 0.9058(5) 0.7530(4) 0.1689(4) 0.0778(17) Uani 1 1 d . . . . .
H01E H 0.973887 0.780283 0.197319 0.093 Uiso 1 1 calc R U . . .
H01F H 0.858459 0.794261 0.152802 0.093 Uiso 1 1 calc R U . . .
C36 C 0.5281(10) 0.9551(6) 0.0962(6) 0.157(2) Uani 1 1 d . . . . .
H36A H 0.541022 0.946942 0.049022 0.236 Uiso 1 1 calc R U . . .
H36B H 0.491633 1.002763 0.096972 0.236 Uiso 1 1 calc R U . . .
H36C H 0.485347 0.907801 0.105291 0.236 Uiso 1 1 calc R U . . .
C14 C 0.0887(4) 0.3757(4) 0.0955(3) 0.0779(19) Uani 1 1 d . . . . .
H14A H 0.089186 0.349769 0.049342 0.117 Uiso 1 1 calc R U . . .
H14B H 0.022741 0.397997 0.090601 0.117 Uiso 1 1 calc R U . . .
H14C H 0.096855 0.335986 0.131823 0.117 Uiso 1 1 calc R U . . .
C17 C 0.4765(6) 0.1964(3) 0.0744(3) 0.0815(19) Uani 1 1 d . . . . .
H17A H 0.545213 0.219943 0.103497 0.122 Uiso 1 1 calc R U . . .
H17B H 0.459255 0.222096 0.028763 0.122 Uiso 1 1 calc R U . . .
H17C H 0.477110 0.138549 0.064995 0.122 Uiso 1 1 calc R U . . .
C33 C 0.5487(5) 1.1106(3) 0.4186(3) 0.0714(15) Uani 1 1 d . . . . .
H33A H 0.563454 1.157071 0.453502 0.107 Uiso 1 1 calc R U . . .
H33B H 0.514251 1.064989 0.437036 0.107 Uiso 1 1 calc R U . . .
H33C H 0.503284 1.124143 0.373129 0.107 Uiso 1 1 calc R U . . .
C35 C 0.6876(7) 1.0503(3) 0.1486(3) 0.093(2) Uani 1 1 d . . . . .
H35A H 0.753062 1.059735 0.186516 0.140 Uiso 1 1 calc R U . . .
H35B H 0.643134 1.091710 0.153991 0.140 Uiso 1 1 calc R U . . .
H35C H 0.701922 1.052447 0.101637 0.140 Uiso 1 1 calc R U . . .
C72 C -0.0130(5) 0.9850(4) 0.1928(3) 0.0786(17) Uani 1 1 d . . . . .
H72A H -0.023686 1.037353 0.213549 0.094 Uiso 1 1 calc R U . . .
H72B H -0.057010 0.941625 0.207654 0.094 Uiso 1 1 calc R U . . .
C32 C 0.7060(5) 1.1610(4) 0.3819(4) 0.083(2) Uani 1 1 d . . . . .
H32A H 0.663343 1.174597 0.335456 0.125 Uiso 1 1 calc R U . . .
H32B H 0.774174 1.149809 0.377262 0.125 Uiso 1 1 calc R U . . .
H32C H 0.714729 1.206258 0.417419 0.125 Uiso 1 1 calc R U . . .
C34 C 0.7168(6) 1.0637(4) 0.4761(3) 0.090(2) Uani 1 1 d . . . . .
H34A H 0.737033 1.110757 0.510454 0.135 Uiso 1 1 calc R U . . .
H34B H 0.779194 1.042721 0.469097 0.135 Uiso 1 1 calc R U . . .
H34C H 0.676029 1.021993 0.494560 0.135 Uiso 1 1 calc R U . . .
C024 C 0.9382(5) 0.6257(5) 0.1330(4) 0.093(2) Uani 1 1 d . . . . .
H02A H 1.013305 0.624465 0.155378 0.111 Uiso 1 1 calc R U . . .
H02B H 0.913782 0.581880 0.094542 0.111 Uiso 1 1 calc R U . . .
C64 C 0.4870(6) 0.3708(4) 0.4412(4) 0.090(2) Uani 1 1 d . . . . .
H64A H 0.553843 0.405679 0.458577 0.108 Uiso 1 1 calc R U . . .
H64B H 0.478470 0.334656 0.479014 0.108 Uiso 1 1 calc R U . . .
C16 C 0.4318(7) 0.1757(3) 0.1896(3) 0.093(2) Uani 1 1 d . . . . .
H16A H 0.443883 0.119439 0.183368 0.139 Uiso 1 1 calc R U . . .
H16B H 0.378409 0.178685 0.215400 0.139 Uiso 1 1 calc R U . . .
H16C H 0.496443 0.207222 0.217200 0.139 Uiso 1 1 calc R U . . .
C58 C 0.8464(5) 0.9077(5) 0.3595(4) 0.1126(13) Uani 1 1 d D . . . .
H58B H 0.840337 0.960116 0.336564 0.135 Uiso 1 1 calc R U . . .
C63 C 0.4821(9) 0.3252(5) 0.3750(4) 0.124(2) Uani 1 1 d . . . . .
H63A H 0.552919 0.321792 0.369712 0.148 Uiso 1 1 calc R U . . .
H63B H 0.448053 0.269864 0.374882 0.148 Uiso 1 1 calc R U . . .
C55 C 0.9339(6) 0.3887(5) 0.2843(5) 0.100(2) Uani 1 1 d . . . . .
H55A H 0.950216 0.444454 0.306236 0.120 Uiso 1 1 calc R U . . .
H55B H 0.999461 0.364256 0.290145 0.120 Uiso 1 1 calc R U . . .
C18 C 0.2934(6) 0.1626(4) 0.0729(4) 0.092(2) Uani 1 1 d . . . . .
H18A H 0.266024 0.188201 0.028195 0.138 Uiso 1 1 calc R U . . .
H18B H 0.243075 0.161563 0.101516 0.138 Uiso 1 1 calc R U . . .
H18C H 0.305475 0.107448 0.061686 0.138 Uiso 1 1 calc R U . . .
C50 C 0.7928(7) 0.8963(5) 0.6330(4) 0.127(4) Uani 1 1 d . . . . .
H50A H 0.833853 0.920798 0.679954 0.190 Uiso 1 1 calc R U . . .
H50B H 0.721841 0.878906 0.635176 0.190 Uiso 1 1 calc R U . . .
H50C H 0.790919 0.935814 0.596772 0.190 Uiso 1 1 calc R U . . .
C69 C 0.1451(6) 1.0101(7) 0.1669(4) 0.110(3) Uani 1 1 d . . . . .
H69A H 0.192289 0.974376 0.153423 0.132 Uiso 1 1 calc R U . . .
H69B H 0.186527 1.060996 0.190060 0.132 Uiso 1 1 calc R U . . .
C71 C -0.0375(6) 0.9844(6) 0.1124(4) 0.107(3) Uani 1 1 d . . . . .
H71A H -0.097129 1.014517 0.092403 0.129 Uiso 1 1 calc R U . . .
H71B H -0.052431 0.928792 0.090001 0.129 Uiso 1 1 calc R U . . .
C61 C 0.4236(9) 0.3662(5) 0.3179(4) 0.124(2) Uani 1 1 d . . . . .
H61A H 0.366043 0.328535 0.287164 0.148 Uiso 1 1 calc R U . . .
H61B H 0.468589 0.387135 0.288031 0.148 Uiso 1 1 calc R U . . .
C54 C 0.8606(7) 0.3395(5) 0.3180(5) 0.107(3) Uani 1 1 d . . . . .
H54A H 0.894695 0.295514 0.343865 0.129 Uiso 1 1 calc R U . . .
H54B H 0.837109 0.373749 0.352020 0.129 Uiso 1 1 calc R U . . .
C56 C 0.8782(8) 0.3873(7) 0.2099(5) 0.134(4) Uani 1 1 d . . . . .
H56A H 0.875343 0.443222 0.195174 0.161 Uiso 1 1 calc R U . . .
H56B H 0.915914 0.359188 0.180564 0.161 Uiso 1 1 calc R U . . .
C52 C 0.9509(6) 0.8471(6) 0.6102(6) 0.138(4) Uani 1 1 d . . . . .
H52A H 0.952211 0.888894 0.576213 0.207 Uiso 1 1 calc R U . . .
H52B H 0.978126 0.799615 0.594380 0.207 Uiso 1 1 calc R U . . .
H52C H 0.993950 0.867583 0.657919 0.207 Uiso 1 1 calc R U . . .
C51 C 0.8483(9) 0.7671(6) 0.6744(4) 0.139(4) Uani 1 1 d . . . . .
H51A H 0.895178 0.793319 0.718851 0.209 Uiso 1 1 calc R U . . .
H51B H 0.875069 0.717810 0.661758 0.209 Uiso 1 1 calc R U . . .
H51C H 0.779080 0.753500 0.681318 0.209 Uiso 1 1 calc R U . . .
C60 C 0.9767(5) 0.8497(5) 0.4252(4) 0.1126(13) Uani 1 1 d D . . . .
H60A H 1.047953 0.873859 0.450471 0.135 Uiso 1 1 calc R U . . .
H60B H 0.958948 0.801957 0.450116 0.135 Uiso 1 1 calc R U . . .
C53 C 0.7724(7) 0.3069(7) 0.2569(5) 0.140(4) Uani 1 1 d . . . . .
H53A H 0.775576 0.248937 0.246969 0.168 Uiso 1 1 calc R U . . .
H53B H 0.706022 0.313007 0.268624 0.168 Uiso 1 1 calc R U . . .
C70 C 0.0626(7) 1.0263(8) 0.1022(5) 0.150(5) Uani 1 1 d . . . . .
H70A H 0.076469 1.004296 0.057957 0.180 Uiso 1 1 calc R U . . .
H70B H 0.058879 1.084859 0.099085 0.180 Uiso 1 1 calc R U . . .
C59 C 0.9015(5) 0.9093(5) 0.4247(4) 0.1126(13) Uani 1 1 d D . . . .
H59A H 0.857184 0.894246 0.456758 0.135 Uiso 1 1 calc R U . . .
H59B H 0.938515 0.963686 0.440785 0.135 Uiso 1 1 calc R U . . .
O1 O 0.2762(4) 0.7475(4) 0.0322(3) 0.1148(19) Uani 1 1 d D . . . .
C65 C 0.1355(10) 0.7959(6) -0.0420(6) 0.157(2) Uani 1 1 d . . . . .
H65A H 0.061450 0.777395 -0.046892 0.189 Uiso 1 1 calc R U . . .
H65B H 0.141801 0.818769 -0.087270 0.189 Uiso 1 1 calc R U . . .
C67 C 0.1981(10) 0.7302(6) -0.0256(6) 0.157(2) Uani 1 1 d D . . . .
H67A H 0.153811 0.681945 -0.018372 0.189 Uiso 1 1 calc R U . . .
H67B H 0.225509 0.717203 -0.066860 0.189 Uiso 1 1 calc R U . . .
C68 C 0.2697(10) 0.8379(6) 0.0504(6) 0.157(2) Uani 1 1 d D . . . .
H68A H 0.284371 0.848379 0.103037 0.189 Uiso 1 1 calc R U . . .
H68B H 0.322235 0.871956 0.033766 0.189 Uiso 1 1 calc R U . . .
C66 C 0.1767(10) 0.8561(6) 0.0190(6) 0.157(2) Uani 1 1 d . . . . .
H66A H 0.180377 0.911054 0.002097 0.189 Uiso 1 1 calc R U . . .
H66B H 0.132212 0.852988 0.052439 0.189 Uiso 1 1 calc R U . . .
H73A H 0.194(5) 0.510(4) 0.381(3) 0.079(18) Uiso 1 1 d . . . . .
H73B H 0.182(5) 0.546(4) 0.319(4) 0.10(2) Uiso 1 1 d . . . . .
H24 H 0.520(3) 0.752(2) 0.301(2) 0.030(9) Uiso 1 1 d . . . . .
H58A H 0.779(5) 0.915(4) 0.350(3) 0.075(17) Uiso 1 1 d . . . . .


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
K001 K003 3.8498(11) . ?
K001 O004 2.789(3) . ?
K001 O005 2.723(3) . ?
K001 O008 2.841(3) . ?
K001 N00A 2.851(3) . ?
K001 C25 3.482(4) . ?
K001 O00H 2.716(5) . ?
K001 C44 3.193(4) . ?
K001 C26 3.134(4) . ?
K001 C24 3.510(4) . ?
K001 C48 3.287(4) . ?
K001 C58 3.483(7) . ?
K001 H24 2.69(4) . ?
K002 K003 3.7876(14) . ?
K002 O004 2.579(3) . ?
K002 O006 2.684(3) . ?
K002 O007 2.877(3) . ?
K002 O00C 2.681(4) . ?
K002 N00D 2.878(4) . ?
K002 C6 3.379(4) . ?
K002 C73 3.489(5) . ?
K002 H24 3.08(4) . ?
K003 O005 2.559(3) . ?
K003 O006 2.550(3) . ?
K003 N00A 2.819(3) . ?
K003 N00D 2.859(4) . ?
K003 C21 3.489(4) . ?
K003 C2 3.429(4) . ?
K003 O1 2.690(4) . ?
K003 C68 3.516(9) . ?
O004 C44 1.317(5) . ?
O005 C26 1.310(4) . ?
O006 C6 1.306(5) . ?
O007 C73 1.438(6) . ?
O007 C76 1.428(6) . ?
O008 C01J 1.447(6) . ?
O008 C01V 1.408(7) . ?
N009 C3 1.356(5) . ?
N009 C1 1.380(6) . ?
N009 C22 1.459(5) . ?
N00A C3 1.327(5) . ?
N00A C2 1.375(5) . ?
N00B C21 1.357(5) . ?
N00B C23 1.451(6) . ?
N00B C20 1.376(6) . ?
O00C C62 1.413(7) . ?
O00C C61 1.427(8) . ?
N00D C21 1.318(5) . ?
N00D C19 1.373(6) . ?
O00E C72 1.415(7) . ?
O00E C69 1.429(9) . ?
C25 C30 1.386(5) . ?
C25 C26 1.432(5) . ?
C25 C24 1.512(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.391(6) . ?
O00H C57 1.413(6) . ?
O00H C58 1.415(7) . ?
C3 C4 1.489(6) . ?
C44 C43 1.434(5) . ?
C44 C39 1.418(6) . ?
C26 C27 1.423(6) . ?
C29 C28 1.398(6) . ?
C29 C31 1.532(5) . ?
C24 C21 1.512(5) . ?
C24 C38 1.543(5) . ?
C24 H24 1.06(4) . ?
C43 C42 1.396(6) . ?
C43 C45 1.543(6) . ?
C5 C6 1.423(6) . ?
C5 C10 1.390(6) . ?
C5 C4 1.522(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.510(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.394(6) . ?
C39 C40 1.398(6) . ?
C42 H42 0.9500 . ?
C42 C41 1.393(6) . ?
C6 C7 1.438(5) . ?
C2 H2 1.0000 . ?
C2 C1 1.356(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.397(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(6) . ?
C1 H1 0.9500 . ?
C31 C33 1.566(7) . ?
C31 C32 1.513(7) . ?
C31 C34 1.491(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C9 C8 1.384(7) . ?
C9 C15 1.533(7) . ?
C8 H8 0.9500 . ?
C8 C7 1.392(7) . ?
C45 C48 1.540(6) . ?
C45 C46 1.540(6) . ?
C45 C47 1.529(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C41 C49 1.533(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C7 C11 1.533(7) . ?
C27 C01G 1.538(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O01B C56 1.394(10) . ?
O01B C53 1.395(9) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C11 C13 1.533(8) . ?
C11 C12 1.547(6) . ?
C11 C14 1.537(7) . ?
C73 C74 1.484(8) . ?
C73 H73A 1.03(7) . ?
C73 H73B 0.96(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C01G C37 1.532(8) . ?
C01G C36 1.539(11) . ?
C01G C35 1.531(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C01J H01A 0.9900 . ?
C01J H01B 0.9900 . ?
C01J C024 1.494(9) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C75 1.472(7) . ?
C20 H20 0.9500 . ?
C20 C19 1.334(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C15 C17 1.540(9) . ?
C15 C16 1.550(8) . ?
C15 C18 1.515(9) . ?
C19 H19 0.9500 . ?
C49 C50 1.506(9) . ?
C49 C52 1.498(11) . ?
C49 C51 1.545(11) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.496(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C64 1.478(10) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C60 1.341(9) . ?
C01U H01C 0.9900 . ?
C01U H01D 0.9900 . ?
C01U C01V 1.521(9) . ?
C01U C024 1.458(11) . ?
C01V H01E 0.9900 . ?
C01V H01F 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C71 1.503(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C024 H02A 0.9900 . ?
C024 H02B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C63 1.450(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C58 H58B 1.0000 . ?
C58 C59 1.280(9) . ?
C58 H58A 0.89(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C61 1.422(12) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C54 1.512(11) . ?
C55 C56 1.437(12) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.492(11) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C70 1.516(12) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.477(13) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C59 1.489(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
O1 C67 1.317(9) . ?
O1 C68 1.559(10) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C67 1.447(13) . ?
C65 C66 1.473(13) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C66 1.309(14) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?

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
K003 K001 H24 53.7(8) . . ?
O004 K001 K003 80.05(6) . . ?
O004 K001 O008 127.09(10) . . ?
O004 K001 N00A 93.95(9) . . ?
O004 K001 C25 78.99(8) . . ?
O004 K001 C44 24.25(9) . . ?
O004 K001 C26 99.90(9) . . ?
O004 K001 C24 56.14(8) . . ?
O004 K001 C48 58.83(9) . . ?
O004 K001 C58 109.39(18) . . ?
O004 K001 H24 49.0(8) . . ?
O005 K001 K003 41.56(6) . . ?
O005 K001 O004 100.07(8) . . ?
O005 K001 O008 127.57(10) . . ?
O005 K001 N00A 81.01(9) . . ?
O005 K001 C25 42.71(8) . . ?
O005 K001 C44 106.93(9) . . ?
O005 K001 C26 24.58(8) . . ?
O005 K001 C24 50.56(9) . . ?
O005 K001 C48 157.45(10) . . ?
O005 K001 C58 93.95(13) . . ?
O005 K001 H24 52.6(8) . . ?
O008 K001 K003 118.98(7) . . ?
O008 K001 N00A 74.88(9) . . ?
O008 K001 C25 151.45(10) . . ?
O008 K001 C44 125.50(10) . . ?
O008 K001 C26 133.01(11) . . ?
O008 K001 C24 176.42(10) . . ?
O008 K001 C48 69.85(11) . . ?
O008 K001 C58 90.84(14) . . ?
O008 K001 H24 170.5(9) . . ?
N00A K001 K003 46.88(7) . . ?
N00A K001 C25 119.12(9) . . ?
N00A K001 C44 117.75(10) . . ?
N00A K001 C26 105.52(10) . . ?
N00A K001 C24 107.04(9) . . ?
N00A K001 C48 91.96(11) . . ?
N00A K001 C58 156.65(18) . . ?
N00A K001 H24 96.3(9) . . ?
C25 K001 K003 72.54(6) . . ?
C25 K001 C24 24.97(9) . . ?
C25 K001 C58 66.88(12) . . ?
C25 K001 H24 36.7(9) . . ?
O00H K001 K003 150.12(12) . . ?
O00H K001 O004 119.91(15) . . ?
O00H K001 O005 109.50(13) . . ?
O00H K001 O008 68.76(12) . . ?
O00H K001 N00A 140.57(13) . . ?
O00H K001 C25 88.83(11) . . ?
O00H K001 C44 96.00(15) . . ?
O00H K001 C26 89.00(12) . . ?
O00H K001 C24 108.54(11) . . ?
O00H K001 C48 89.55(15) . . ?
O00H K001 C58 22.29(14) . . ?
O00H K001 H24 120.7(9) . . ?
C44 K001 K003 100.16(7) . . ?
C44 K001 C25 72.48(9) . . ?
C44 K001 C24 56.53(9) . . ?
C44 K001 C48 57.60(10) . . ?
C44 K001 C58 85.56(18) . . ?
C44 K001 H24 55.4(8) . . ?
C26 K001 K003 64.39(7) . . ?
C26 K001 C25 24.28(9) . . ?
C26 K001 C44 96.60(10) . . ?
C26 K001 C24 43.78(9) . . ?
C26 K001 C48 153.84(11) . . ?
C26 K001 C58 70.70(13) . . ?
C26 K001 H24 52.1(8) . . ?
C24 K001 K003 62.08(6) . . ?
C24 K001 H24 12.6(9) . . ?
C48 K001 K003 120.32(9) . . ?
C48 K001 C25 129.57(10) . . ?
C48 K001 C24 112.84(10) . . ?
C48 K001 C58 100.46(17) . . ?
C48 K001 H24 107.7(8) . . ?
C58 K001 K003 135.08(12) . . ?
C58 K001 C24 86.36(13) . . ?
C58 K001 H24 98.6(9) . . ?
K001 K002 H24 33.3(8) . . ?
K003 K002 K001 52.999(19) . . ?
K003 K002 H24 53.0(7) . . ?
O004 K002 K001 31.04(6) . . ?
O004 K002 K003 83.80(7) . . ?
O004 K002 O006 107.64(9) . . ?
O004 K002 O007 112.66(9) . . ?
O004 K002 O00C 114.90(11) . . ?
O004 K002 N00D 95.58(9) . . ?
O004 K002 C6 111.70(9) . . ?
O004 K002 C73 136.32(11) . . ?
O004 K002 H24 46.2(7) . . ?
O006 K002 K001 80.14(6) . . ?
O006 K002 K003 42.27(7) . . ?
O006 K002 O007 135.14(9) . . ?
O006 K002 N00D 81.15(11) . . ?
O006 K002 C6 21.16(10) . . ?
O006 K002 C73 113.81(11) . . ?
O006 K002 H24 93.9(7) . . ?
O007 K002 K001 129.99(7) . . ?
O007 K002 K003 124.12(8) . . ?
O007 K002 N00D 76.21(11) . . ?
O007 K002 C6 135.60(9) . . ?
O007 K002 C73 23.69(11) . . ?
O007 K002 H24 99.8(8) . . ?
O00C K002 K001 134.75(10) . . ?
O00C K002 K003 140.65(8) . . ?
O00C K002 O006 98.41(10) . . ?
O00C K002 O007 82.11(11) . . ?
O00C K002 N00D 147.72(12) . . ?
O00C K002 C6 77.95(11) . . ?
O00C K002 C73 72.53(14) . . ?
O00C K002 H24 160.4(7) . . ?
N00D K002 K001 77.26(7) . . ?
N00D K002 K003 48.48(8) . . ?
N00D K002 C6 101.31(11) . . ?
N00D K002 C73 78.16(13) . . ?
N00D K002 H24 49.5(7) . . ?
C6 K002 K001 90.82(7) . . ?
C6 K002 K003 62.78(7) . . ?
C6 K002 C73 111.91(11) . . ?
C6 K002 H24 112.0(8) . . ?
C73 K002 K001 149.29(10) . . ?
C73 K002 K003 118.67(11) . . ?
C73 K002 H24 116.1(8) . . ?
K002 K003 K001 75.21(2) . . ?
O005 K003 K001 44.90(6) . . ?
O005 K003 K002 100.25(7) . . ?
O005 K003 N00A 84.52(9) . . ?
O005 K003 N00D 81.98(10) . . ?
O005 K003 C21 60.86(9) . . ?
O005 K003 C2 81.54(9) . . ?
O005 K003 O1 103.15(15) . . ?
O005 K003 C68 80.55(19) . . ?
O006 K003 K001 99.73(7) . . ?
O006 K003 K002 45.06(7) . . ?
O006 K003 O005 140.61(9) . . ?
O006 K003 N00A 77.48(9) . . ?
O006 K003 N00D 83.81(10) . . ?
O006 K003 C21 101.01(10) . . ?
O006 K003 C2 93.67(10) . . ?
O006 K003 O1 115.35(16) . . ?
O006 K003 C68 134.8(2) . . ?
N00A K003 K001 47.59(7) . . ?
N00A K003 K002 88.02(7) . . ?
N00A K003 N00D 130.77(11) . . ?
N00A K003 C21 123.18(9) . . ?
N00A K003 C2 22.86(10) . . ?
N00A K003 C68 137.4(3) . . ?
N00D K003 K001 92.85(7) . . ?
N00D K003 K002 48.89(8) . . ?
N00D K003 C21 21.13(10) . . ?
N00D K003 C2 150.44(11) . . ?
N00D K003 C68 86.3(3) . . ?
C21 K003 K001 77.98(6) . . ?
C21 K003 K002 59.38(7) . . ?
C21 K003 C68 82.8(2) . . ?
C2 K003 K001 58.45(7) . . ?
C2 K003 K002 110.87(8) . . ?
C2 K003 C21 135.81(10) . . ?
C2 K003 C68 114.8(3) . . ?
O1 K003 K001 143.75(14) . . ?
O1 K003 K002 136.82(13) . . ?
O1 K003 N00A 129.74(15) . . ?
O1 K003 N00D 99.44(15) . . ?
O1 K003 C21 102.69(14) . . ?
O1 K003 C2 108.11(15) . . ?
O1 K003 C68 24.83(19) . . ?
C68 K003 K001 124.74(19) . . ?
C68 K003 K002 133.8(3) . . ?
K002 O004 K001 120.47(10) . . ?
C44 O004 K001 95.3(2) . . ?
C44 O004 K002 135.4(2) . . ?
K003 O005 K001 93.54(9) . . ?
C26 O005 K001 95.6(2) . . ?
C26 O005 K003 152.6(2) . . ?
K003 O006 K002 92.67(9) . . ?
C6 O006 K002 111.0(2) . . ?
C6 O006 K003 151.4(3) . . ?
C73 O007 K002 102.8(3) . . ?
C76 O007 K002 135.2(3) . . ?
C76 O007 C73 108.2(4) . . ?
C01J O008 K001 124.6(3) . . ?
C01V O008 K001 119.3(3) . . ?
C01V O008 C01J 108.5(4) . . ?
C3 N009 C1 107.6(3) . . ?
C3 N009 C22 127.0(4) . . ?
C1 N009 C22 125.2(3) . . ?
K003 N00A K001 85.54(9) . . ?
C3 N00A K001 131.0(3) . . ?
C3 N00A K003 116.1(2) . . ?
C3 N00A C2 105.8(3) . . ?
C2 N00A K001 110.5(2) . . ?
C2 N00A K003 104.4(2) . . ?
C21 N00B C23 129.1(3) . . ?
C21 N00B C20 106.7(4) . . ?
C20 N00B C23 124.3(4) . . ?
C62 O00C K002 118.7(3) . . ?
C62 O00C C61 105.8(5) . . ?
C61 O00C K002 120.7(5) . . ?
K003 N00D K002 82.63(10) . . ?
C21 N00D K002 113.6(3) . . ?
C21 N00D K003 107.4(3) . . ?
C21 N00D C19 106.8(4) . . ?
C19 N00D K002 129.5(3) . . ?
C19 N00D K003 113.1(3) . . ?
C72 O00E C69 108.7(5) . . ?
C30 C25 K001 128.8(2) . . ?
C30 C25 C26 120.3(3) . . ?
C30 C25 C24 123.3(3) . . ?
C26 C25 K001 64.11(19) . . ?
C26 C25 C24 116.3(3) . . ?
C24 C25 K001 78.56(19) . . ?
C25 C30 H30 118.5 . . ?
C25 C30 C29 123.1(4) . . ?
C29 C30 H30 118.5 . . ?
C57 O00H K001 130.6(5) . . ?
C57 O00H C58 105.2(4) . . ?
C58 O00H K001 111.0(4) . . ?
N009 C3 C4 124.7(4) . . ?
N00A C3 N009 110.6(4) . . ?
N00A C3 C4 124.7(3) . . ?
O004 C44 K001 60.41(18) . . ?
O004 C44 C43 121.7(4) . . ?
O004 C44 C39 120.8(3) . . ?
C43 C44 K001 105.0(2) . . ?
C39 C44 K001 106.4(2) . . ?
C39 C44 C43 117.5(4) . . ?
O005 C26 K001 59.86(18) . . ?
O005 C26 C25 119.3(3) . . ?
O005 C26 C27 123.3(3) . . ?
C25 C26 K001 91.6(2) . . ?
C27 C26 K001 117.8(3) . . ?
C27 C26 C25 117.4(3) . . ?
C30 C29 C28 116.0(4) . . ?
C30 C29 C31 120.9(4) . . ?
C28 C29 C31 123.1(4) . . ?
K001 C24 H24 33(2) . . ?
C25 C24 K001 76.47(19) . . ?
C25 C24 C21 112.7(3) . . ?
C25 C24 C38 116.8(3) . . ?
C25 C24 H24 107(2) . . ?
C21 C24 K001 129.8(2) . . ?
C21 C24 C38 110.6(3) . . ?
C21 C24 H24 104(2) . . ?
C38 C24 K001 107.0(2) . . ?
C38 C24 H24 105(2) . . ?
C44 C43 C45 120.5(4) . . ?
C42 C43 C44 118.4(4) . . ?
C42 C43 C45 121.0(4) . . ?
C6 C5 C4 118.5(3) . . ?
C10 C5 C6 121.2(4) . . ?
C10 C5 C4 120.2(4) . . ?
N00B C21 K003 126.8(3) . . ?
N00B C21 C24 127.4(3) . . ?
N00D C21 K003 51.4(2) . . ?
N00D C21 N00B 110.1(3) . . ?
N00D C21 C24 122.4(3) . . ?
C24 C21 K003 90.2(2) . . ?
C24 C38 H38A 108.3 . . ?
C24 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
C39 C38 C24 115.9(3) . . ?
C39 C38 H38A 108.3 . . ?
C39 C38 H38B 108.3 . . ?
C29 C28 H28 118.0 . . ?
C27 C28 C29 123.9(4) . . ?
C27 C28 H28 118.0 . . ?
C44 C39 C38 119.2(3) . . ?
C40 C39 C44 120.7(3) . . ?
C40 C39 C38 119.8(3) . . ?
C43 C42 H42 117.7 . . ?
C41 C42 C43 124.6(4) . . ?
C41 C42 H42 117.7 . . ?
O006 C6 K002 47.88(19) . . ?
O006 C6 C5 120.1(3) . . ?
O006 C6 C7 123.0(4) . . ?
C5 C6 K002 103.8(2) . . ?
C5 C6 C7 116.9(4) . . ?
C7 C6 K002 116.9(2) . . ?
K003 C2 H2 115.3 . . ?
N00A C2 K003 52.77(19) . . ?
N00A C2 H2 115.3 . . ?
C1 C2 K003 128.6(3) . . ?
C1 C2 N00A 110.4(4) . . ?
C1 C2 H2 115.3 . . ?
C5 C10 H10 118.8 . . ?
C5 C10 C9 122.4(4) . . ?
C9 C10 H10 118.8 . . ?
C39 C40 H40 118.6 . . ?
C41 C40 C39 122.7(4) . . ?
C41 C40 H40 118.6 . . ?
N009 C1 H1 127.2 . . ?
C2 C1 N009 105.6(4) . . ?
C2 C1 H1 127.2 . . ?
C29 C31 C33 107.0(4) . . ?
C32 C31 C29 113.0(4) . . ?
C32 C31 C33 107.4(4) . . ?
C34 C31 C29 111.0(4) . . ?
C34 C31 C33 107.1(5) . . ?
C34 C31 C32 111.0(5) . . ?
C3 C4 C5 115.5(3) . . ?
C3 C4 H4A 108.4 . . ?
C3 C4 H4B 108.4 . . ?
C5 C4 H4A 108.4 . . ?
C5 C4 H4B 108.4 . . ?
H4A C4 H4B 107.5 . . ?
C10 C9 C15 120.6(5) . . ?
C8 C9 C10 116.0(4) . . ?
C8 C9 C15 123.4(5) . . ?
C9 C8 H8 117.6 . . ?
C9 C8 C7 124.9(4) . . ?
C7 C8 H8 117.6 . . ?
C48 C45 C43 110.6(3) . . ?
C46 C45 C43 109.2(3) . . ?
C46 C45 C48 109.3(4) . . ?
C47 C45 C43 112.5(4) . . ?
C47 C45 C48 107.4(4) . . ?
C47 C45 C46 107.7(4) . . ?
N009 C22 H22A 109.5 . . ?
N009 C22 H22B 109.5 . . ?
N009 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C42 C41 C49 120.1(4) . . ?
C40 C41 C42 116.0(4) . . ?
C40 C41 C49 123.8(4) . . ?
K001 C48 H48A 108.6 . . ?
K001 C48 H48B 108.6 . . ?
C45 C48 K001 114.6(2) . . ?
C45 C48 H48A 108.6 . . ?
C45 C48 H48B 108.6 . . ?
H48A C48 H48B 107.6 . . ?
C6 C7 C11 120.0(4) . . ?
C8 C7 C6 118.6(4) . . ?
C8 C7 C11 121.4(4) . . ?
C26 C27 C01G 119.7(4) . . ?
C28 C27 C26 119.2(4) . . ?
C28 C27 C01G 121.1(4) . . ?
N00B C23 H23A 109.5 . . ?
N00B C23 H23B 109.5 . . ?
N00B C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C56 O01B C53 107.4(6) . . ?
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 . . ?
C7 C11 C12 109.4(4) . . ?
C7 C11 C14 112.6(5) . . ?
C13 C11 C7 110.7(4) . . ?
C13 C11 C12 109.4(5) . . ?
C13 C11 C14 108.6(5) . . ?
C14 C11 C12 106.0(4) . . ?
K002 C73 H73A 95(4) . . ?
K002 C73 H73B 64(4) . . ?
O007 C73 K002 53.5(2) . . ?
O007 C73 C74 107.3(4) . . ?
O007 C73 H73A 108(4) . . ?
O007 C73 H73B 117(4) . . ?
C74 C73 K002 146.7(4) . . ?
C74 C73 H73A 118(4) . . ?
C74 C73 H73B 120(4) . . ?
H73A C73 H73B 85(5) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C27 C01G C36 109.0(7) . . ?
C37 C01G C27 109.8(4) . . ?
C37 C01G C36 109.6(6) . . ?
C35 C01G C27 112.5(4) . . ?
C35 C01G C37 107.6(5) . . ?
C35 C01G C36 108.4(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O008 C01J H01A 110.3 . . ?
O008 C01J H01B 110.3 . . ?
O008 C01J C024 107.1(5) . . ?
H01A C01J H01B 108.6 . . ?
C024 C01J H01A 110.3 . . ?
C024 C01J H01B 110.3 . . ?
O007 C76 H76A 110.6 . . ?
O007 C76 H76B 110.6 . . ?
O007 C76 C75 105.7(4) . . ?
H76A C76 H76B 108.7 . . ?
C75 C76 H76A 110.6 . . ?
C75 C76 H76B 110.6 . . ?
N00B C20 H20 126.4 . . ?
C19 C20 N00B 107.2(4) . . ?
C19 C20 H20 126.4 . . ?
C01G C37 H37A 109.5 . . ?
C01G C37 H37B 109.5 . . ?
C01G C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C9 C15 C17 110.2(4) . . ?
C9 C15 C16 108.8(4) . . ?
C17 C15 C16 107.2(6) . . ?
C18 C15 C9 113.5(6) . . ?
C18 C15 C17 107.3(5) . . ?
C18 C15 C16 109.7(5) . . ?
N00D C19 H19 125.4 . . ?
C20 C19 N00D 109.2(4) . . ?
C20 C19 H19 125.4 . . ?
C41 C49 C51 108.3(5) . . ?
C50 C49 C41 112.1(4) . . ?
C50 C49 C51 107.1(7) . . ?
C52 C49 C41 111.0(6) . . ?
C52 C49 C50 112.1(7) . . ?
C52 C49 C51 105.9(7) . . ?
C73 C74 H74A 111.0 . . ?
C73 C74 H74B 111.0 . . ?
C73 C74 C75 103.6(4) . . ?
H74A C74 H74B 109.0 . . ?
C75 C74 H74A 111.0 . . ?
C75 C74 H74B 111.0 . . ?
O00C C62 H62A 110.3 . . ?
O00C C62 H62B 110.3 . . ?
O00C C62 C64 106.9(5) . . ?
H62A C62 H62B 108.6 . . ?
C64 C62 H62A 110.3 . . ?
C64 C62 H62B 110.3 . . ?
C76 C75 C74 103.2(4) . . ?
C76 C75 H75A 111.1 . . ?
C76 C75 H75B 111.1 . . ?
C74 C75 H75A 111.1 . . ?
C74 C75 H75B 111.1 . . ?
H75A C75 H75B 109.1 . . ?
O00H C57 H57A 111.1 . . ?
O00H C57 H57B 111.1 . . ?
H57A C57 H57B 109.1 . . ?
C60 C57 O00H 103.1(5) . . ?
C60 C57 H57A 111.1 . . ?
C60 C57 H57B 111.1 . . ?
H01C C01U H01D 109.1 . . ?
C01V C01U H01C 111.1 . . ?
C01V C01U H01D 111.1 . . ?
C024 C01U H01C 111.1 . . ?
C024 C01U H01D 111.1 . . ?
C024 C01U C01V 103.2(5) . . ?
O008 C01V C01U 106.2(5) . . ?
O008 C01V H01E 110.5 . . ?
O008 C01V H01F 110.5 . . ?
C01U C01V H01E 110.5 . . ?
C01U C01V H01F 110.5 . . ?
H01E C01V H01F 108.7 . . ?
C01G C36 H36A 109.5 . . ?
C01G C36 H36B 109.5 . . ?
C01G C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C01G C35 H35A 109.5 . . ?
C01G C35 H35B 109.5 . . ?
C01G C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O00E C72 H72A 110.9 . . ?
O00E C72 H72B 110.9 . . ?
O00E C72 C71 104.1(6) . . ?
H72A C72 H72B 108.9 . . ?
C71 C72 H72A 110.9 . . ?
C71 C72 H72B 110.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C01J C024 H02A 110.9 . . ?
C01J C024 H02B 110.9 . . ?
C01U C024 C01J 104.1(5) . . ?
C01U C024 H02A 110.9 . . ?
C01U C024 H02B 110.9 . . ?
H02A C024 H02B 109.0 . . ?
C62 C64 H64A 111.1 . . ?
C62 C64 H64B 111.1 . . ?
H64A C64 H64B 109.0 . . ?
C63 C64 C62 103.5(6) . . ?
C63 C64 H64A 111.1 . . ?
C63 C64 H64B 111.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
K001 C58 H58B 117.5 . . ?
K001 C58 H58A 71(4) . . ?
O00H C58 K001 46.7(3) . . ?
O00H C58 H58B 117.5 . . ?
O00H C58 H58A 115(4) . . ?
H58B C58 H58A 74.6 . . ?
C59 C58 K001 124.6(7) . . ?
C59 C58 O00H 109.0(6) . . ?
C59 C58 H58B 117.5 . . ?
C59 C58 H58A 120(4) . . ?
C64 C63 H63A 110.3 . . ?
C64 C63 H63B 110.3 . . ?
H63A C63 H63B 108.6 . . ?
C61 C63 C64 107.0(6) . . ?
C61 C63 H63A 110.3 . . ?
C61 C63 H63B 110.3 . . ?
H55A C55 H55B 108.9 . . ?
C54 C55 H55A 110.9 . . ?
C54 C55 H55B 110.9 . . ?
C56 C55 H55A 110.9 . . ?
C56 C55 H55B 110.9 . . ?
C56 C55 C54 104.4(7) . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O00E C69 H69A 110.4 . . ?
O00E C69 H69B 110.4 . . ?
O00E C69 C70 106.4(6) . . ?
H69A C69 H69B 108.6 . . ?
C70 C69 H69A 110.4 . . ?
C70 C69 H69B 110.4 . . ?
C72 C71 H71A 111.5 . . ?
C72 C71 H71B 111.5 . . ?
C72 C71 C70 101.5(6) . . ?
H71A C71 H71B 109.3 . . ?
C70 C71 H71A 111.5 . . ?
C70 C71 H71B 111.5 . . ?
O00C C61 H61A 109.8 . . ?
O00C C61 H61B 109.8 . . ?
C63 C61 O00C 109.3(6) . . ?
C63 C61 H61A 109.8 . . ?
C63 C61 H61B 109.8 . . ?
H61A C61 H61B 108.3 . . ?
C55 C54 H54A 110.8 . . ?
C55 C54 H54B 110.8 . . ?
H54A C54 H54B 108.9 . . ?
C53 C54 C55 104.7(7) . . ?
C53 C54 H54A 110.8 . . ?
C53 C54 H54B 110.8 . . ?
O01B C56 C55 111.7(7) . . ?
O01B C56 H56A 109.3 . . ?
O01B C56 H56B 109.3 . . ?
C55 C56 H56A 109.3 . . ?
C55 C56 H56B 109.3 . . ?
H56A C56 H56B 107.9 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C57 C60 H60A 110.3 . . ?
C57 C60 H60B 110.3 . . ?
C57 C60 C59 107.3(6) . . ?
H60A C60 H60B 108.5 . . ?
C59 C60 H60A 110.3 . . ?
C59 C60 H60B 110.3 . . ?
O01B C53 C54 108.8(7) . . ?
O01B C53 H53A 109.9 . . ?
O01B C53 H53B 109.9 . . ?
C54 C53 H53A 109.9 . . ?
C54 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
C69 C70 C71 105.1(7) . . ?
C69 C70 H70A 110.7 . . ?
C69 C70 H70B 110.7 . . ?
C71 C70 H70A 110.7 . . ?
C71 C70 H70B 110.7 . . ?
H70A C70 H70B 108.8 . . ?
C58 C59 C60 105.7(6) . . ?
C58 C59 H59A 110.6 . . ?
C58 C59 H59B 110.6 . . ?
C60 C59 H59A 110.6 . . ?
C60 C59 H59B 110.6 . . ?
H59A C59 H59B 108.7 . . ?
C67 O1 K003 147.6(6) . . ?
C67 O1 C68 102.5(6) . . ?
C68 O1 K003 108.7(4) . . ?
H65A C65 H65B 108.8 . . ?
C67 C65 H65A 110.7 . . ?
C67 C65 H65B 110.7 . . ?
C67 C65 C66 105.3(8) . . ?
C66 C65 H65A 110.7 . . ?
C66 C65 H65B 110.7 . . ?
O1 C67 C65 112.2(8) . . ?
O1 C67 H67A 109.2 . . ?
O1 C67 H67B 109.2 . . ?
C65 C67 H67A 109.2 . . ?
C65 C67 H67B 109.2 . . ?
H67A C67 H67B 107.9 . . ?
K003 C68 H68A 69.5 . . ?
K003 C68 H68B 101.9 . . ?
O1 C68 K003 46.4(3) . . ?
O1 C68 H68A 109.8 . . ?
O1 C68 H68B 109.8 . . ?
H68A C68 H68B 108.2 . . ?
C66 C68 K003 146.3(9) . . ?
C66 C68 O1 109.5(8) . . ?
C66 C68 H68A 109.8 . . ?
C66 C68 H68B 109.8 . . ?
C65 C66 H66A 110.7 . . ?
C65 C66 H66B 110.7 . . ?
C68 C66 C65 105.3(10) . . ?
C68 C66 H66A 110.7 . . ?
C68 C66 H66B 110.7 . . ?
H66A C66 H66B 108.8 . . ?

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
K001 O004 C44 C43 -90.0(3) . . . . ?
K001 O004 C44 C39 92.2(3) . . . . ?
K001 O005 C26 C25 -73.2(3) . . . . ?
K001 O005 C26 C27 105.2(3) . . . . ?
K001 O008 C01J C024 152.8(4) . . . . ?
K001 O008 C01V C01U -134.4(4) . . . . ?
K001 N00A C3 N009 -136.0(3) . . . . ?
K001 N00A C3 C4 41.7(5) . . . . ?
K001 N00A C2 K003 -90.57(18) . . . . ?
K001 N00A C2 C1 145.8(3) . . . . ?
K001 C25 C30 C29 82.6(5) . . . . ?
K001 C25 C26 O005 55.9(3) . . . . ?
K001 C25 C26 C27 -122.6(3) . . . . ?
K001 C25 C24 C21 -127.8(3) . . . . ?
K001 C25 C24 C38 102.5(3) . . . . ?
K001 O00H C57 C60 -104.9(7) . . . . ?
K001 O00H C58 C59 120.1(7) . . . . ?
K001 C44 C43 C42 115.3(3) . . . . ?
K001 C44 C43 C45 -67.4(4) . . . . ?
K001 C44 C39 C38 71.4(3) . . . . ?
K001 C44 C39 C40 -115.0(3) . . . . ?
K001 C26 C27 C28 -109.4(4) . . . . ?
K001 C26 C27 C01G 70.4(5) . . . . ?
K001 C24 C21 K003 1.0(3) . . . . ?
K001 C24 C21 N00B -138.2(4) . . . . ?
K001 C24 C21 N00D 43.6(6) . . . . ?
K001 C24 C38 C39 15.5(4) . . . . ?
K001 C58 C59 C60 59.4(9) . . . . ?
K002 O004 C44 K001 -145.1(3) . . . . ?
K002 O004 C44 C43 125.0(3) . . . . ?
K002 O004 C44 C39 -52.9(5) . . . . ?
K002 O006 C6 C5 -81.3(4) . . . . ?
K002 O006 C6 C7 98.0(4) . . . . ?
K002 O007 C73 C74 -149.2(4) . . . . ?
K002 O007 C76 C75 154.2(4) . . . . ?
K002 O00C C62 C64 -115.3(4) . . . . ?
K002 O00C C61 C63 127.1(7) . . . . ?
K002 N00D C21 K003 89.5(2) . . . . ?
K002 N00D C21 N00B -149.0(3) . . . . ?
K002 N00D C21 C24 29.5(5) . . . . ?
K002 N00D C19 C20 142.8(4) . . . . ?
K002 C6 C7 C8 -122.8(3) . . . . ?
K002 C6 C7 C11 56.8(5) . . . . ?
K002 C73 C74 C75 -67.7(9) . . . . ?
K003 O005 C26 K001 108.8(5) . . . . ?
K003 O005 C26 C25 35.6(7) . . . . ?
K003 O005 C26 C27 -145.9(4) . . . . ?
K003 O006 C6 K002 143.6(6) . . . . ?
K003 O006 C6 C5 62.3(7) . . . . ?
K003 O006 C6 C7 -118.4(5) . . . . ?
K003 N00A C3 N009 115.8(3) . . . . ?
K003 N00A C3 C4 -66.4(4) . . . . ?
K003 N00A C2 C1 -123.7(3) . . . . ?
K003 N00D C21 N00B 121.6(3) . . . . ?
K003 N00D C21 C24 -59.9(5) . . . . ?
K003 N00D C19 C20 -117.4(5) . . . . ?
K003 C2 C1 N009 -57.6(4) . . . . ?
K003 O1 C67 C65 158.2(9) . . . . ?
K003 O1 C68 C66 -151.8(10) . . . . ?
K003 C68 C66 C65 -62(2) . . . . ?
O004 C44 C43 C42 179.5(4) . . . . ?
O004 C44 C43 C45 -3.2(6) . . . . ?
O004 C44 C39 C38 6.5(5) . . . . ?
O004 C44 C39 C40 -179.9(3) . . . . ?
O005 C26 C27 C28 -180.0(4) . . . . ?
O005 C26 C27 C01G -0.1(6) . . . . ?
O006 C6 C7 C8 -178.2(4) . . . . ?
O006 C6 C7 C11 1.4(6) . . . . ?
O007 C73 C74 C75 -19.1(7) . . . . ?
O007 C76 C75 C74 -34.0(6) . . . . ?
O008 C01J C024 C01U -23.4(6) . . . . ?
N009 C3 C4 C5 -66.2(5) . . . . ?
N00A C3 C4 C5 116.3(4) . . . . ?
N00A C2 C1 N009 0.5(4) . . . . ?
N00B C20 C19 N00D -0.9(7) . . . . ?
O00C C62 C64 C63 -27.6(7) . . . . ?
O00E C72 C71 C70 -37.2(9) . . . . ?
O00E C69 C70 C71 -7.8(12) . . . . ?
C25 C30 C29 C28 -2.0(6) . . . . ?
C25 C30 C29 C31 176.3(4) . . . . ?
C25 C26 C27 C28 -1.5(6) . . . . ?
C25 C26 C27 C01G 178.3(4) . . . . ?
C25 C24 C21 K003 92.1(3) . . . . ?
C25 C24 C21 N00B -47.1(6) . . . . ?
C25 C24 C21 N00D 134.7(4) . . . . ?
C25 C24 C38 C39 -67.6(4) . . . . ?
C30 C25 C26 K001 121.6(3) . . . . ?
C30 C25 C26 O005 177.5(3) . . . . ?
C30 C25 C26 C27 -1.1(5) . . . . ?
C30 C25 C24 K001 -129.2(3) . . . . ?
C30 C25 C24 C21 103.0(4) . . . . ?
C30 C25 C24 C38 -26.8(5) . . . . ?
C30 C29 C28 C27 -0.7(6) . . . . ?
C30 C29 C31 C33 -65.8(5) . . . . ?
C30 C29 C31 C32 176.2(5) . . . . ?
C30 C29 C31 C34 50.8(6) . . . . ?
O00H C57 C60 C59 -25.8(10) . . . . ?
O00H C58 C59 C60 9.4(11) . . . . ?
C3 N009 C1 C2 -0.1(4) . . . . ?
C3 N00A C2 K003 123.0(3) . . . . ?
C3 N00A C2 C1 -0.7(4) . . . . ?
C44 C43 C42 C41 1.5(7) . . . . ?
C44 C43 C45 C48 60.2(5) . . . . ?
C44 C43 C45 C46 -60.1(5) . . . . ?
C44 C43 C45 C47 -179.6(4) . . . . ?
C44 C39 C40 C41 -0.5(6) . . . . ?
C26 C25 C30 C29 2.9(6) . . . . ?
C26 C25 C24 K001 53.3(3) . . . . ?
C26 C25 C24 C21 -74.4(4) . . . . ?
C26 C25 C24 C38 155.8(3) . . . . ?
C26 C27 C01G C37 -57.8(6) . . . . ?
C26 C27 C01G C36 62.3(6) . . . . ?
C26 C27 C01G C35 -177.5(5) . . . . ?
C29 C28 C27 C26 2.5(7) . . . . ?
C29 C28 C27 C01G -177.4(4) . . . . ?
C24 C25 C30 C29 -174.5(3) . . . . ?
C24 C25 C26 K001 -60.9(3) . . . . ?
C24 C25 C26 O005 -5.0(5) . . . . ?
C24 C25 C26 C27 176.5(3) . . . . ?
C24 C38 C39 C44 -62.8(5) . . . . ?
C24 C38 C39 C40 123.5(4) . . . . ?
C43 C44 C39 C38 -171.4(3) . . . . ?
C43 C44 C39 C40 2.2(5) . . . . ?
C43 C42 C41 C40 0.2(7) . . . . ?
C43 C42 C41 C49 178.8(5) . . . . ?
C43 C45 C48 K001 -15.5(4) . . . . ?
C5 C6 C7 C8 1.1(6) . . . . ?
C5 C6 C7 C11 -179.3(4) . . . . ?
C5 C10 C9 C8 -0.6(6) . . . . ?
C5 C10 C9 C15 -178.6(4) . . . . ?
C21 N00B C20 C19 0.8(6) . . . . ?
C21 N00D C19 C20 0.6(7) . . . . ?
C21 C24 C38 C39 161.6(3) . . . . ?
C38 C24 C21 K003 -135.1(3) . . . . ?
C38 C24 C21 N00B 85.8(5) . . . . ?
C38 C24 C21 N00D -92.5(5) . . . . ?
C38 C39 C40 C41 173.0(4) . . . . ?
C28 C29 C31 C33 112.3(5) . . . . ?
C28 C29 C31 C32 -5.6(7) . . . . ?
C28 C29 C31 C34 -131.1(5) . . . . ?
C28 C27 C01G C37 122.1(5) . . . . ?
C28 C27 C01G C36 -117.9(6) . . . . ?
C28 C27 C01G C35 2.3(7) . . . . ?
C39 C44 C43 C42 -2.6(5) . . . . ?
C39 C44 C43 C45 174.7(4) . . . . ?
C39 C40 C41 C42 -0.7(7) . . . . ?
C39 C40 C41 C49 -179.2(5) . . . . ?
C42 C43 C45 C48 -122.5(4) . . . . ?
C42 C43 C45 C46 117.1(4) . . . . ?
C42 C43 C45 C47 -2.4(6) . . . . ?
C42 C41 C49 C50 178.8(7) . . . . ?
C42 C41 C49 C52 52.6(8) . . . . ?
C42 C41 C49 C51 -63.2(8) . . . . ?
C6 C5 C10 C9 1.7(6) . . . . ?
C6 C5 C4 C3 -72.5(5) . . . . ?
C6 C7 C11 C13 59.2(5) . . . . ?
C6 C7 C11 C12 -61.5(6) . . . . ?
C6 C7 C11 C14 -179.1(4) . . . . ?
C2 N00A C3 N009 0.6(4) . . . . ?
C2 N00A C3 C4 178.4(3) . . . . ?
C10 C5 C6 K002 128.4(3) . . . . ?
C10 C5 C6 O006 177.5(4) . . . . ?
C10 C5 C6 C7 -1.9(6) . . . . ?
C10 C5 C4 C3 111.2(4) . . . . ?
C10 C9 C8 C7 -0.2(7) . . . . ?
C10 C9 C15 C17 -43.8(6) . . . . ?
C10 C9 C15 C16 73.4(6) . . . . ?
C10 C9 C15 C18 -164.2(5) . . . . ?
C40 C41 C49 C50 -2.7(9) . . . . ?
C40 C41 C49 C52 -129.0(7) . . . . ?
C40 C41 C49 C51 115.2(7) . . . . ?
C1 N009 C3 N00A -0.4(4) . . . . ?
C1 N009 C3 C4 -178.1(3) . . . . ?
C31 C29 C28 C27 -178.9(4) . . . . ?
C4 C5 C6 K002 -47.8(4) . . . . ?
C4 C5 C6 O006 1.2(6) . . . . ?
C4 C5 C6 C7 -178.1(4) . . . . ?
C4 C5 C10 C9 177.9(4) . . . . ?
C9 C8 C7 C6 -0.1(7) . . . . ?
C9 C8 C7 C11 -179.7(4) . . . . ?
C8 C9 C15 C17 138.3(5) . . . . ?
C8 C9 C15 C16 -104.5(6) . . . . ?
C8 C9 C15 C18 17.9(7) . . . . ?
C8 C7 C11 C13 -121.2(5) . . . . ?
C8 C7 C11 C12 118.1(5) . . . . ?
C8 C7 C11 C14 0.6(6) . . . . ?
C45 C43 C42 C41 -175.8(4) . . . . ?
C22 N009 C3 N00A 175.3(3) . . . . ?
C22 N009 C3 C4 -2.5(6) . . . . ?
C22 N009 C1 C2 -175.8(4) . . . . ?
C23 N00B C21 K003 -123.4(4) . . . . ?
C23 N00B C21 N00D -179.7(5) . . . . ?
C23 N00B C21 C24 1.9(8) . . . . ?
C23 N00B C20 C19 -179.9(5) . . . . ?
C46 C45 C48 K001 104.8(3) . . . . ?
C73 O007 C76 C75 22.6(6) . . . . ?
C73 C74 C75 C76 32.1(7) . . . . ?
C47 C45 C48 K001 -138.7(3) . . . . ?
C01J O008 C01V C01U 16.4(6) . . . . ?
C76 O007 C73 K002 147.3(4) . . . . ?
C76 O007 C73 C74 -1.9(6) . . . . ?
C20 N00B C21 K003 55.8(5) . . . . ?
C20 N00B C21 N00D -0.5(5) . . . . ?
C20 N00B C21 C24 -178.9(4) . . . . ?
C15 C9 C8 C7 177.8(4) . . . . ?
C19 N00D C21 K003 -121.6(5) . . . . ?
C19 N00D C21 N00B -0.1(6) . . . . ?
C19 N00D C21 C24 178.4(4) . . . . ?
C62 O00C C61 C63 -11.5(10) . . . . ?
C62 C64 C63 C61 20.2(10) . . . . ?
C57 O00H C58 K001 -145.8(8) . . . . ?
C57 O00H C58 C59 -25.7(11) . . . . ?
C57 C60 C59 C58 10.9(11) . . . . ?
C01V O008 C01J C024 3.9(6) . . . . ?
C01V C01U C024 C01J 32.3(6) . . . . ?
C72 O00E C69 C70 -16.5(10) . . . . ?
C72 C71 C70 C69 27.1(12) . . . . ?
C024 C01U C01V O008 -30.9(6) . . . . ?
C64 C63 C61 O00C -6.1(12) . . . . ?
C58 O00H C57 C60 31.4(10) . . . . ?
C55 C54 C53 O01B -14.7(11) . . . . ?
C69 O00E C72 C71 34.2(8) . . . . ?
C61 O00C C62 C64 24.2(7) . . . . ?
C54 C55 C56 O01B 4.9(12) . . . . ?
C56 O01B C53 C54 18.0(12) . . . . ?
C56 C55 C54 C53 5.9(10) . . . . ?
C53 O01B C56 C55 -14.4(13) . . . . ?
O1 C68 C66 C65 -23.5(15) . . . . ?
C67 O1 C68 K003 171.4(9) . . . . ?
C67 O1 C68 C66 19.6(15) . . . . ?
C67 C65 C66 C68 19.2(16) . . . . ?
C68 O1 C67 C65 -6.4(15) . . . . ?
C66 C65 C67 O1 -6.7(17) . . . . ?

_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 1.602
_oxdiff_exptl_absorpt_empirical_full_min 0.766
_vrf_PLAT230_sg_483_5june        
;PROBLEM: Hirshfeld Test Diff for    O1       --C68      .       11.0 s.u.  
RESPONSE: This alert arises from the disorder of the THF molecules coordinated 
to the potassium center.
;
_vrf_PLAT360_sg_483_5june        
;PROBLEM: Short  C(sp3)-C(sp3) Bond  C58      - C59      .       1.28 Ang.  
RESPONSE: This alert arises from the disorder of the THF molecules coordinated 
to the potassium center.
;
####################################################################### 
# 
# 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_dm_sg_1181
_database_code_depnum_ccdc_archive 'CCDC 2541599'
loop_
_audit_author_name
_audit_author_address
'Debabrata Mukherjee'
;Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2026-05-09 deposited with the CCDC.	2026-05-19 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V156 by Daniel Kratzert, Freiburg 2026, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2025/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C46 H71 Al N2 O2'
_chemical_formula_moiety         'C39 H63 Al N2 O2, C7 H8'
_chemical_formula_weight         711.02
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.922(3)
_cell_length_b                   17.188(5)
_cell_length_c                   26.042(7)
_cell_angle_alpha                89.435(11)
_cell_angle_beta                 89.895(11)
_cell_angle_gamma                78.034(10)
_cell_volume                     4344(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0
_cell_measurement_reflns_used    9913
_cell_measurement_theta_min      2.239
_cell_measurement_theta_max      22.698
_exptl_crystal_description       block
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5835
_exptl_absorpt_correction_T_max  0.7438
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.994
_shelx_estimated_absorpt_T_max   0.998
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            128933
_diffrn_reflns_av_unetI/netI     0.1283
_diffrn_reflns_av_R_equivalents  0.2369
_diffrn_reflns_theta_min         1.969
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             15287
_reflns_number_gt                9852
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    
'olex2.solve 1.5-ac6-016 (Bourhis et al., 2015)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+101.2854P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         15287
_refine_ls_number_parameters     905
_refine_ls_number_restraints     222
_refine_ls_R_factor_all          0.2344
_refine_ls_R_factor_gt           0.1855
_refine_ls_wR_factor_ref         0.4410
_refine_ls_wR_factor_gt          0.4152
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     'SHELXL-2025/1 (Sheldrick 2025)'
_refine_ls_extinction_coef       0.0014(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_audit_creation_date             2026-03-26
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C01Z-C02P \\sim C01Z-C3
 with sigma of 0.02
 C01Z-C02S \\sim C01Z-C02T
 with sigma of 0.02
 C01Z-C2 \\sim C01Z-C2A
 with sigma of 0.02
 C2A-C01Z \\sim C02T-C01Z \\sim C3-C01Z \\sim C2-C01Z \\sim C02P-C01Z \\sim
C02S-C01Z
 with sigma of 0.001
 C00W-C02Q \\sim C00W-C4
 with sigma of 0.02
 C00W-C02R \\sim C00W-C5
 with sigma of 0.02
 C00W-C1 \\sim C00W-C1A
 with sigma of 0.02
 C5-C00W \\sim C02Q-C00W \\sim C4-C00W \\sim C1-C00W \\sim C1A-C00W \\sim
C02R-C00W
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(O4) = Uanis(O3) = Uanis(O2) = Uanis(O1)
Uanis(C02Q) = Uanis(C5) = Uanis(C02R) = Uanis(C1A) = Uanis(C1) = Uanis(C4)
Uanis(C00F) = Uanis(C01O) = Uanis(C00E) = Uanis(C00K) = Uanis(C00B) =
Uanis(C00J)
Uanis(C023) = Uanis(C01Q) = Uanis(C01X) = Uanis(C01R)
Uanis(C020) = Uanis(C017) = Uanis(C026) = Uanis(C01V)
4. Rigid body (RIGU) restrains
 C00F, C00J, C00B, C00K, C00E, C01O
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00V, C00D, C01T, C00P, C01B, C012
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00D, C00P, C00V, C012, C01B, C01T
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C00D, O4, C01H
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C00B, C00E, C00F, C00J, C00K, C01O
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O1, C00K, C013
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C00I, N4, C00Z, C00Y, N3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C00G, N2, N1, C00L, C00R
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C017, C01V, H11, HQ, HR, C020, H02S, H02T, H02U, C026, H13, H33, H34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C023, C01Q, C01R, H01Z, HK, HL, C01X, H2, HU, HV, H02A, H02B, H02C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C3)=Sof(H3C)=Sof(H3B)=Sof(H3A)=
 Sof(C02T)=Sof(H02P)=Sof(H02Q)=Sof(H02R)=1-FVAR(1)
 Sof(C02P)=Sof(H02J)=Sof(H02K)=Sof(H02L)=Sof(C02S)=Sof(H02M)=Sof(H02N)=
 Sof(H02O)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=FVAR(1)
 Fixed Sof: C02Q(0.5) H16(0.5) H43(0.5) H44(0.5) C02R(0.5) H17(0.5) H45(0.5)
 H46(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5)
 C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5)
6.a Ternary CH refined with riding coordinates:
 C01A(H01G), C01N(H9)
6.b Secondary CH2 refined with riding coordinates:
 C00N(H00A,H00B), C016(H3,H)
6.c Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00L(H00L), C00O(H00O), C00R(H00R), C00V(H00V), C00Y(H00Y),
 C00Z(H00Z), C014(H014), C015(H015), C01B(H5), C01C(H01H), C01O(H01X),
 C028(H028), C02D(H18), C02E(H19), C02F(H20), C02H(H24), C02J(H25), C02K(H26),
 C02L(H22), C02M(H23), C02O(H28)
6.d Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C), C018(H4,HA,HB), C019(H01D,H01E,H01F), C01D(H6,HC,HD),
 C01E(H01I,H01J,H01K), C01F(H01L,H01M,H01N), C01H(H7,HE,HF), C01I(H8,HG,HH),
 C01J(H01O,H01P,H01Q), C01K(H01R,H01S,H01T), C01M(H01U,H01V,H01W), C01P(H01Y,HI,
 HJ), C01R(H01Z,HK,HL), C01S(H01,HM,HN), C01U(H10,HO,HP), C01V(H11,HQ,HR),
 C01W(H1,HS,HT), C01X(H2,HU,HV), C01Y(H12,HW,HX), C020(H02S,H02T,H02U),
 C021(H02V,H02W,H02X), C022(H02Y,HY,HZ), C023(H02A,H02B,H02C), C024(H02Z,H29,
 H30), C025(H02,H31,H32), C026(H13,H33,H34), C02A(H02D,H02E,H02F), C02B(H14,H35,
 H36), C02C(H15,H37,H38), C02G(H02G,H02H,H02I), C02I(H21,H39,H40), C02N(H27,H41,
 H42), C02P(H02J,H02K,H02L), C02Q(H16,H43,H44), C02R(H17,H45,H46), C02S(H02M,
 H02N,H02O), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C2A(H2AA,H2AB,H2AC), C3(H3C,H3B,
 H3A), C02T(H02P,H02Q,H02R), C4(H4A,H4B,H4C), C1A(H1AA,H1AB,H1AC), C5(H5A,H5B,
 H5C)
;

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
Al01 Al 0.2998(3) 0.19502(18) 0.86293(12) 0.0265(7) Uani 1 1 d . . . . .
Al02 Al 0.2996(3) 0.69447(18) 0.63727(13) 0.0271(7) Uani 1 1 d . . . . .
O4 O 0.6232(6) 0.6288(4) 0.4886(3) 0.0248(8) Uani 1 1 d . . . . .
O2 O 0.7262(6) 0.3880(4) 0.9823(3) 0.0248(8) Uani 1 1 d . . . . .
O1 O 0.6234(6) 0.1282(4) 1.0117(3) 0.0248(8) Uani 1 1 d . . . . .
O3 O 0.7267(6) 0.8879(4) 0.5180(3) 0.0248(8) Uani 1 1 d . . . . .
N2 N 0.6117(7) 0.2304(5) 0.9176(3) 0.0233(15) Uani 1 1 d . . . . .
N4 N 0.6122(7) 0.7305(5) 0.5823(3) 0.0237(16) Uani 1 1 d . . . . .
N1 N 0.6760(8) 0.1166(5) 0.8792(3) 0.0259(16) Uani 1 1 d . . . . .
N3 N 0.6758(8) 0.6179(5) 0.6209(3) 0.0264(17) Uani 1 1 d . . . . .
C00B C 0.4308(9) 0.1591(5) 1.0695(4) 0.0229(9) Uani 1 1 d . . . . .
C00C C 0.6435(10) 0.4193(6) 0.9406(4) 0.024(2) Uani 1 1 d . . . . .
C00D C 0.4779(9) 0.6449(5) 0.4810(4) 0.0209(15) Uani 1 1 d . . . . .
C00E C 0.3942(9) 0.1476(5) 0.9764(4) 0.0229(9) Uani 1 1 d . . . . .
C00F C 0.1972(9) 0.1654(5) 1.0348(4) 0.0229(9) Uani 1 1 d . . . . .
C00G C 0.5724(9) 0.1631(6) 0.9085(4) 0.0242(18) Uani 1 1 d . . . . .
C00H C 0.5225(9) 0.1662(6) 1.1157(4) 0.024(2) Uani 1 1 d . . . . .
C00I C 0.5727(9) 0.6629(6) 0.5916(4) 0.0248(19) Uani 1 1 d . . . . .
C00J C 0.2857(9) 0.1674(5) 1.0757(4) 0.0229(9) Uani 1 1 d . . . . .
H00J H 0.248098 0.174682 1.109274 0.028 Uiso 1 1 calc R U . . .
C00K C 0.4789(9) 0.1456(5) 1.0193(4) 0.0229(9) Uani 1 1 d . . . . .
C00L C 0.7766(10) 0.1607(6) 0.8708(4) 0.028(2) Uani 1 1 d . . . . .
H00L H 0.858621 0.144343 0.851371 0.034 Uiso 1 1 calc R U . . .
C00M C 0.4665(10) 0.9749(5) 0.6410(4) 0.024(2) Uani 1 1 d . . . . .
C00N C 0.5319(9) 0.2983(5) 0.9485(4) 0.025(2) Uani 1 1 d . . . . .
H00A H 0.433842 0.294258 0.950036 0.030 Uiso 1 1 calc R U . . .
H00B H 0.568092 0.294936 0.983999 0.030 Uiso 1 1 calc R U . . .
C00O C 0.5717(10) 1.0125(6) 0.6253(4) 0.027(2) Uani 1 1 d . . . . .
H00O H 0.580806 1.059305 0.642862 0.032 Uiso 1 1 calc R U . . .
C00P C 0.1983(9) 0.6660(5) 0.4657(4) 0.0222(17) Uani 1 1 d . . . . .
C00Q C 0.6648(9) 0.9864(6) 0.5855(4) 0.024(2) Uani 1 1 d . . . . .
C00R C 0.7373(9) 0.2312(6) 0.8951(4) 0.0264(19) Uani 1 1 d . . . . .
H00R H 0.786706 0.272906 0.896377 0.032 Uiso 1 1 calc R U . . .
C00S C 0.7854(9) 0.5280(6) 0.9256(4) 0.029(2) Uani 1 1 d . . . . .
C00T C 0.6646(10) 0.4855(6) 0.9146(4) 0.025(2) Uani 1 1 d . . . . .
C00U C 0.5426(10) 0.3763(6) 0.9251(4) 0.025(2) Uani 1 1 d . . . . .
C00V C 0.2496(9) 0.6582(6) 0.5140(4) 0.0275(19) Uani 1 1 d . . . . .
H00V H 0.188088 0.659718 0.542144 0.033 Uiso 1 1 calc R U . . .
C00W C 0.3685(8) 1.0085(5) 0.6853(4) 0.033(3) Uani 1 1 d D . . . .
C00X C 0.5422(10) 0.8765(6) 0.5749(4) 0.028(2) Uani 1 1 d . . . . .
C00Y C 0.7786(10) 0.6612(6) 0.6292(4) 0.030(2) Uani 1 1 d . . . . .
H00Y H 0.861296 0.644220 0.648200 0.036 Uiso 1 1 calc R U . . .
C00Z C 0.7380(9) 0.7301(6) 0.6055(4) 0.027(2) Uani 1 1 d . . . . .
H00Z H 0.786492 0.772329 0.604445 0.033 Uiso 1 1 calc R U . . .
C010 C 0.4660(10) 0.4766(6) 0.8595(4) 0.026(2) Uani 1 1 d . . . . .
C011 C 0.6414(9) 0.9191(6) 0.5595(4) 0.024(2) Uani 1 1 d . . . . .
C012 C 0.4296(9) 0.6596(5) 0.4307(4) 0.0222(17) Uani 1 1 d . . . . .
C013 C 0.6780(9) 0.0450(6) 1.0001(4) 0.029(2) Uani 1 1 d . . . . .
H01A H 0.630968 0.029921 0.969861 0.044 Uiso 1 1 calc R U . . .
H01B H 0.662786 0.011849 1.029515 0.044 Uiso 1 1 calc R U . . .
H01C H 0.776977 0.037125 0.993154 0.044 Uiso 1 1 calc R U . . .
C014 C 0.4529(10) 0.9061(6) 0.6157(4) 0.028(2) Uani 1 1 d . . . . .
H014 H 0.383086 0.878807 0.625995 0.033 Uiso 1 1 calc R U . . .
C015 C 0.4546(10) 0.4072(6) 0.8846(4) 0.025(2) Uani 1 1 d . . . . .
H015 H 0.385472 0.379824 0.874246 0.031 Uiso 1 1 calc R U . . .
C016 C 0.5313(10) 0.7976(5) 0.5516(4) 0.025(2) Uani 1 1 d . . . . .
H3 H 0.433515 0.793092 0.550632 0.030 Uiso 1 1 calc R U . . .
H H 0.566446 0.794995 0.515950 0.030 Uiso 1 1 calc R U . . .
C017 C 0.0422(9) 0.6747(7) 0.4550(5) 0.0355(14) Uani 1 1 d . . . . .
C018 C 0.6278(10) 0.5891(6) 0.3734(4) 0.031(2) Uani 1 1 d . . . . .
H4 H 0.578700 0.546097 0.367442 0.047 Uiso 1 1 calc R U . . .
HA H 0.689543 0.575384 0.402964 0.047 Uiso 1 1 calc R U . . .
HB H 0.681846 0.596523 0.342913 0.047 Uiso 1 1 calc R U . . .
C019 C 0.4371(10) 0.1877(7) 1.1654(4) 0.032(2) Uani 1 1 d . . . . .
H01D H 0.499411 0.189923 1.194287 0.048 Uiso 1 1 calc R U . . .
H01E H 0.383010 0.147100 1.172485 0.048 Uiso 1 1 calc R U . . .
H01F H 0.374836 0.239596 1.160973 0.048 Uiso 1 1 calc R U . . .
C01A C 0.4429(10) 0.1396(5) 0.9215(4) 0.024(2) Uani 1 1 d . . . . .
H01G H 0.459503 0.081312 0.914361 0.028 Uiso 1 1 calc R U . . .
C01B C 0.2857(9) 0.6679(6) 0.4242(4) 0.0249(18) Uani 1 1 d . . . . .
H5 H 0.247909 0.674940 0.390571 0.030 Uiso 1 1 calc R U . . .
C01C C 0.5722(10) 0.5136(6) 0.8747(4) 0.028(2) Uani 1 1 d . . . . .
H01H H 0.582337 0.560534 0.856908 0.033 Uiso 1 1 calc R U . . .
C01D C 0.5990(10) 0.7340(6) 0.3947(4) 0.030(2) Uani 1 1 d . . . . .
H6 H 0.663143 0.737113 0.366491 0.045 Uiso 1 1 calc R U . . .
HC H 0.650451 0.723150 0.427004 0.045 Uiso 1 1 calc R U . . .
HD H 0.532531 0.784704 0.397284 0.045 Uiso 1 1 calc R U . . .
C01E C 0.1883(10) 0.1152(7) 0.8440(4) 0.035(3) Uani 1 1 d . . . . .
H01I H 0.238772 0.078429 0.818657 0.053 Uiso 1 1 calc R U . . .
H01J H 0.100154 0.142615 0.829308 0.053 Uiso 1 1 calc R U . . .
H01K H 0.171319 0.085252 0.874729 0.053 Uiso 1 1 calc R U . . .
C01F C 0.6622(12) 0.4096(7) 1.0309(4) 0.035(3) Uani 1 1 d . . . . .
H01L H 0.618639 0.466260 1.030310 0.052 Uiso 1 1 calc R U . . .
H01M H 0.731989 0.399296 1.058046 0.052 Uiso 1 1 calc R U . . .
H01N H 0.592149 0.378070 1.037495 0.052 Uiso 1 1 calc R U . . .
C01G C 0.5223(9) 0.6672(6) 0.3845(4) 0.025(2) Uani 1 1 d . . . . .
C01H C 0.6786(9) 0.5463(6) 0.4994(4) 0.030(2) Uani 1 1 d . . . . .
H7 H 0.660021 0.514110 0.470451 0.045 Uiso 1 1 calc R U . . .
HE H 0.635312 0.530066 0.530515 0.045 Uiso 1 1 calc R U . . .
HF H 0.778311 0.538284 0.504746 0.045 Uiso 1 1 calc R U . . .
C01I C 0.6753(11) 0.5401(6) 0.6433(5) 0.034(3) Uani 1 1 d . . . . .
H8 H 0.600216 0.544770 0.668362 0.051 Uiso 1 1 calc R U . . .
HG H 0.763467 0.519830 0.660578 0.051 Uiso 1 1 calc R U . . .
HH H 0.661853 0.503361 0.616203 0.051 Uiso 1 1 calc R U . . .
C01J C 0.6740(11) 0.0412(6) 0.8565(4) 0.033(2) Uani 1 1 d . . . . .
H01O H 0.672713 0.001436 0.883585 0.049 Uiso 1 1 calc R U . . .
H01P H 0.756358 0.024736 0.835197 0.049 Uiso 1 1 calc R U . . .
H01Q H 0.591504 0.045954 0.835053 0.049 Uiso 1 1 calc R U . . .
C01K C 0.4190(11) 0.2191(7) 0.8058(4) 0.034(3) Uani 1 1 d . . . . .
H01R H 0.473596 0.256906 0.817637 0.052 Uiso 1 1 calc R U . . .
H01S H 0.361178 0.242369 0.776828 0.052 Uiso 1 1 calc R U . . .
H01T H 0.480828 0.169920 0.794989 0.052 Uiso 1 1 calc R U . . .
C01L C 0.7848(10) 1.0279(6) 0.5738(4) 0.031(2) Uani 1 1 d . . . . .
C01M C 0.5995(10) 0.2330(6) 1.1051(4) 0.032(2) Uani 1 1 d . . . . .
H01U H 0.532944 0.283356 1.100433 0.047 Uiso 1 1 calc R U . . .
H01V H 0.654925 0.221161 1.073870 0.047 Uiso 1 1 calc R U . . .
H01W H 0.659911 0.237382 1.134175 0.047 Uiso 1 1 calc R U . . .
C01N C 0.4417(10) 0.6385(6) 0.5786(4) 0.026(2) Uani 1 1 d . . . . .
H9 H 0.458222 0.580202 0.586206 0.031 Uiso 1 1 calc R U . . .
C01O C 0.2510(9) 0.1573(5) 0.9860(4) 0.0229(9) Uani 1 1 d . . . . .
H01X H 0.190149 0.158250 0.957720 0.028 Uiso 1 1 calc R U . . .
C01P C 0.6275(10) 0.0898(6) 1.1266(4) 0.031(2) Uani 1 1 d . . . . .
H01Y H 0.675972 0.095135 1.158689 0.046 Uiso 1 1 calc R U . . .
HI H 0.693958 0.079618 1.098331 0.046 Uiso 1 1 calc R U . . .
HJ H 0.579956 0.045321 1.129776 0.046 Uiso 1 1 calc R U . . .
C01Q C 0.0422(9) 0.1740(6) 1.0455(5) 0.0344(14) Uani 1 1 d . . . . .
C01R C -0.0157(9) 0.2533(6) 1.0719(5) 0.0344(14) Uani 1 1 d . . . . .
H01Z H 0.028780 0.254145 1.105440 0.052 Uiso 1 1 calc R U . . .
HK H -0.115288 0.259205 1.076725 0.052 Uiso 1 1 calc R U . . .
HL H 0.002397 0.297267 1.050550 0.052 Uiso 1 1 calc R U . . .
C01S C 0.1715(10) 0.2927(6) 0.8895(4) 0.032(2) Uani 1 1 d . . . . .
H01 H 0.084762 0.278924 0.900422 0.048 Uiso 1 1 calc R U . . .
HM H 0.153012 0.333225 0.862211 0.048 Uiso 1 1 calc R U . . .
HN H 0.214258 0.313641 0.918775 0.048 Uiso 1 1 calc R U . . .
C01T C 0.3962(9) 0.6475(6) 0.5239(4) 0.0231(18) Uani 1 1 d . . . . .
C01U C 0.4199(11) 0.7181(7) 0.6941(5) 0.036(3) Uani 1 1 d . . . . .
H10 H 0.474280 0.668222 0.707974 0.054 Uiso 1 1 calc R U . . .
HO H 0.362361 0.746690 0.721396 0.054 Uiso 1 1 calc R U . . .
HP H 0.481955 0.751133 0.680833 0.054 Uiso 1 1 calc R U . . .
C01V C -0.0145(9) 0.7549(7) 0.4288(5) 0.0355(14) Uani 1 1 d . . . . .
H11 H -0.113775 0.760815 0.423180 0.053 Uiso 1 1 calc R U . . .
HQ H 0.031780 0.757162 0.395704 0.053 Uiso 1 1 calc R U . . .
HR H 0.002202 0.797932 0.450697 0.053 Uiso 1 1 calc R U . . .
C01W C 0.7983(11) 0.5894(7) 0.8850(5) 0.043(3) Uani 1 1 d . . . . .
H1 H 0.810339 0.564092 0.851248 0.065 Uiso 1 1 calc R U . . .
HS H 0.878228 0.612643 0.892563 0.065 Uiso 1 1 calc R U . . .
HT H 0.714705 0.631431 0.884717 0.065 Uiso 1 1 calc R U . . .
C01X C 0.0193(9) 0.1054(6) 1.0808(5) 0.0344(14) Uani 1 1 d . . . . .
H2 H 0.056207 0.054437 1.064276 0.052 Uiso 1 1 calc R U . . .
HU H -0.079599 0.110392 1.086981 0.052 Uiso 1 1 calc R U . . .
HV H 0.066597 0.107784 1.113555 0.052 Uiso 1 1 calc R U . . .
C01Y C 0.1710(10) 0.7936(7) 0.6112(5) 0.036(3) Uani 1 1 d . . . . .
H12 H 0.215894 0.817571 0.583375 0.054 Uiso 1 1 calc R U . . .
HW H 0.148294 0.831692 0.639239 0.054 Uiso 1 1 calc R U . . .
HX H 0.086380 0.779816 0.598231 0.054 Uiso 1 1 calc R U . . .
C01Z C 0.3707(9) 0.5086(5) 0.8147(4) 0.034(3) Uani 1 1 d D . . . .
C020 C -0.0406(9) 0.6696(7) 0.5044(5) 0.0355(14) Uani 1 1 d . . . . .
H02S H -0.042796 0.717415 0.524856 0.053 Uiso 1 1 calc R U . . .
H02T H 0.002931 0.622497 0.524317 0.053 Uiso 1 1 calc R U . . .
H02U H -0.134941 0.665811 0.495451 0.053 Uiso 1 1 calc R U . . .
C021 C 0.7984(11) 1.0888(7) 0.6147(5) 0.040(3) Uani 1 1 d . . . . .
H02V H 0.876209 1.113600 0.606184 0.060 Uiso 1 1 calc R U . . .
H02W H 0.814376 1.062125 0.648222 0.060 Uiso 1 1 calc R U . . .
H02X H 0.713507 1.129686 0.615884 0.060 Uiso 1 1 calc R U . . .
C022 C 0.6635(12) 0.9096(7) 0.4693(4) 0.036(3) Uani 1 1 d . . . . .
H02Y H 0.733617 0.899544 0.442285 0.053 Uiso 1 1 calc R U . . .
HY H 0.619670 0.966233 0.469259 0.053 Uiso 1 1 calc R U . . .
HZ H 0.593698 0.877985 0.462960 0.053 Uiso 1 1 calc R U . . .
C023 C -0.0419(9) 0.1705(6) 0.9959(5) 0.0344(14) Uani 1 1 d . . . . .
H02A H -0.033860 0.215216 0.973274 0.052 Uiso 1 1 calc R U . . .
H02B H -0.138956 0.173811 1.004805 0.052 Uiso 1 1 calc R U . . .
H02C H -0.006307 0.120357 0.978284 0.052 Uiso 1 1 calc R U . . .
C024 C 0.4381(10) 0.6893(7) 0.3347(4) 0.033(3) Uani 1 1 d . . . . .
H02Z H 0.389976 0.646658 0.326326 0.050 Uiso 1 1 calc R U . . .
H29 H 0.500217 0.696172 0.306553 0.050 Uiso 1 1 calc R U . . .
H30 H 0.370564 0.738964 0.339789 0.050 Uiso 1 1 calc R U . . .
C025 C 0.1874(10) 0.6154(7) 0.6565(5) 0.037(3) Uani 1 1 d . . . . .
H02 H 0.140674 0.601114 0.626005 0.055 Uiso 1 1 calc R U . . .
H31 H 0.118605 0.638475 0.682202 0.055 Uiso 1 1 calc R U . . .
H32 H 0.247521 0.567740 0.670936 0.055 Uiso 1 1 calc R U . . .
C026 C 0.0194(9) 0.6070(7) 0.4199(5) 0.0355(14) Uani 1 1 d . . . . .
H13 H -0.079582 0.611247 0.414432 0.053 Uiso 1 1 calc R U . . .
H33 H 0.058523 0.555578 0.436135 0.053 Uiso 1 1 calc R U . . .
H34 H 0.064719 0.611010 0.386813 0.053 Uiso 1 1 calc R U . . .
C027 C 0.0953(14) 0.7282(9) 0.2585(6) 0.057(4) Uani 1 1 d . . . . .
C028 C 0.8100(15) 0.8238(9) 0.7312(5) 0.058(4) Uani 1 1 d . . . . .
H028 H 0.732831 0.806443 0.717389 0.069 Uiso 1 1 calc R U . . .
C029 C 0.9051(14) 0.7718(9) 0.7589(5) 0.055(4) Uani 1 1 d . . . . .
C02A C 0.9209(11) 0.4656(7) 0.9246(6) 0.054(4) Uani 1 1 d . . . . .
H02D H 0.917905 0.424625 0.950701 0.080 Uiso 1 1 calc R U . . .
H02E H 0.998085 0.491401 0.931696 0.080 Uiso 1 1 calc R U . . .
H02F H 0.933075 0.441104 0.890594 0.080 Uiso 1 1 calc R U . . .
C02B C 0.7660(13) 1.0708(10) 0.5225(5) 0.059(4) Uani 1 1 d . . . . .
H14 H 0.674461 1.105821 0.521102 0.088 Uiso 1 1 calc R U . . .
H35 H 0.774510 1.031824 0.494861 0.088 Uiso 1 1 calc R U . . .
H36 H 0.836653 1.102631 0.518302 0.088 Uiso 1 1 calc R U . . .
C02C C 0.9222(11) 0.9644(7) 0.5751(6) 0.053(4) Uani 1 1 d . . . . .
H15 H 1.000091 0.990818 0.570766 0.079 Uiso 1 1 calc R U . . .
H37 H 0.922275 0.926511 0.547270 0.079 Uiso 1 1 calc R U . . .
H38 H 0.930420 0.936094 0.608184 0.079 Uiso 1 1 calc R U . . .
C02D C 0.1771(16) 0.5977(9) 0.2234(6) 0.061(4) Uani 1 1 d . . . . .
H18 H 0.245329 0.561938 0.204798 0.073 Uiso 1 1 calc R U . . .
C02E C -0.0160(15) 0.7021(13) 0.2770(6) 0.080(6) Uani 1 1 d . . . . .
H19 H -0.085802 0.738140 0.294728 0.096 Uiso 1 1 calc R U . . .
C02F C 0.1904(15) 0.6757(10) 0.2314(5) 0.061(4) Uani 1 1 d . . . . .
H20 H 0.268152 0.692845 0.217527 0.073 Uiso 1 1 calc R U . . .
C02G C 0.7664(13) 0.5701(8) 0.9771(5) 0.053(4) Uani 1 1 d . . . . .
H02G H 0.676394 0.606690 0.977831 0.079 Uiso 1 1 calc R U . . .
H02H H 0.839341 0.600016 0.981778 0.079 Uiso 1 1 calc R U . . .
H02I H 0.771084 0.530595 1.004794 0.079 Uiso 1 1 calc R U . . .
C02H C 0.8232(16) 0.9001(10) 0.7229(6) 0.063(4) Uani 1 1 d . . . . .
H24 H 0.755048 0.936104 0.704038 0.075 Uiso 1 1 calc R U . . .
C02I C 0.112(2) 0.8135(10) 0.2673(7) 0.087(6) Uani 1 1 d . . . . .
H21 H 0.055407 0.849352 0.242661 0.131 Uiso 1 1 calc R U . . .
H39 H 0.209334 0.816390 0.262588 0.131 Uiso 1 1 calc R U . . .
H40 H 0.083622 0.829485 0.302332 0.131 Uiso 1 1 calc R U . . .
C02J C 1.0167(14) 0.7951(11) 0.7778(6) 0.071(5) Uani 1 1 d . . . . .
H25 H 1.085030 0.758424 0.796051 0.085 Uiso 1 1 calc R U . . .
C02K C 1.031(2) 0.8735(15) 0.7703(7) 0.095(7) Uani 1 1 d . . . . .
H26 H 1.107219 0.890829 0.785138 0.114 Uiso 1 1 calc R U . . .
C02L C -0.030(2) 0.6231(14) 0.2706(8) 0.090(6) Uani 1 1 d . . . . .
H22 H -0.104856 0.604489 0.285650 0.108 Uiso 1 1 calc R U . . .
C02M C 0.0665(19) 0.5738(12) 0.2423(7) 0.079(5) Uani 1 1 d . . . . .
H23 H 0.055237 0.521258 0.235704 0.095 Uiso 1 1 calc R U . . .
C02N C 0.888(2) 0.6887(11) 0.7674(7) 0.091(6) Uani 1 1 d . . . . .
H27 H 0.790385 0.686557 0.764021 0.137 Uiso 1 1 calc R U . . .
H41 H 0.920316 0.670733 0.801864 0.137 Uiso 1 1 calc R U . . .
H42 H 0.941788 0.653942 0.741756 0.137 Uiso 1 1 calc R U . . .
C02O C 0.9380(18) 0.9248(11) 0.7423(7) 0.077(5) Uani 1 1 d . . . . .
H28 H 0.950570 0.977289 0.735874 0.093 Uiso 1 1 calc R U . . .
C02P C 0.384(2) 0.4449(10) 0.7724(6) 0.036(6) Uani 0.51(2) 1 d D . P A 1
H02J H 0.321722 0.465175 0.743962 0.054 Uiso 0.51(2) 1 calc R U P A 1
H02K H 0.360155 0.396558 0.786646 0.054 Uiso 0.51(2) 1 calc R U P A 1
H02L H 0.479267 0.432505 0.759725 0.054 Uiso 0.51(2) 1 calc R U P A 1
C02Q C 0.382(3) 0.9467(11) 0.7290(7) 0.051(3) Uani 0.5 1 d D . P B 1
H16 H 0.368529 0.895925 0.715224 0.077 Uiso 0.5 1 calc R U P B 1
H43 H 0.311987 0.965235 0.755169 0.077 Uiso 0.5 1 calc R U P B 1
H44 H 0.473839 0.939367 0.744323 0.077 Uiso 0.5 1 calc R U P B 1
C02R C 0.395(3) 1.0868(9) 0.7068(9) 0.051(3) Uani 0.5 1 d D . P B 1
H17 H 0.485099 1.077099 0.723680 0.077 Uiso 0.5 1 calc R U P B 1
H45 H 0.322990 1.108185 0.731727 0.077 Uiso 0.5 1 calc R U P B 1
H46 H 0.393479 1.125275 0.678629 0.077 Uiso 0.5 1 calc R U P B 1
C02S C 0.396(4) 0.5888(11) 0.7936(12) 0.072(12) Uani 0.51(2) 1 d D . P A 1
H02M H 0.489903 0.581412 0.780025 0.108 Uiso 0.51(2) 1 calc R U P A 1
H02N H 0.384031 0.627815 0.821315 0.108 Uiso 0.51(2) 1 calc R U P A 1
H02O H 0.329862 0.608150 0.766064 0.108 Uiso 0.51(2) 1 calc R U P A 1
C1 C 0.2213(13) 1.0257(16) 0.6638(9) 0.051(3) Uani 0.5 1 d D . P B 1
H1A H 0.215691 1.061860 0.634185 0.077 Uiso 0.5 1 calc R U P B 1
H1B H 0.156904 1.050465 0.690411 0.077 Uiso 0.5 1 calc R U P B 1
H1C H 0.197177 0.975817 0.653088 0.077 Uiso 0.5 1 calc R U P B 1
C2 C 0.2220(13) 0.5195(17) 0.8355(9) 0.060(10) Uani 0.51(2) 1 d D . P A 1
H2A H 0.156468 0.533249 0.807086 0.089 Uiso 0.51(2) 1 calc R U P A 1
H2B H 0.205683 0.562217 0.860814 0.089 Uiso 0.51(2) 1 calc R U P A 1
H2C H 0.209478 0.469818 0.851808 0.089 Uiso 0.51(2) 1 calc R U P A 1
C2A C 0.260(2) 0.4591(13) 0.8042(13) 0.079(14) Uani 0.49(2) 1 d D . P A 2
H2AA H 0.185621 0.490854 0.783584 0.118 Uiso 0.49(2) 1 calc R U P A 2
H2AB H 0.223021 0.444211 0.836849 0.118 Uiso 0.49(2) 1 calc R U P A 2
H2AC H 0.301958 0.410982 0.785391 0.118 Uiso 0.49(2) 1 calc R U P A 2
C3 C 0.457(2) 0.4950(17) 0.7648(6) 0.052(9) Uani 0.49(2) 1 d D . P A 2
H3C H 0.520698 0.443207 0.766700 0.079 Uiso 0.49(2) 1 calc R U P A 2
H3B H 0.509486 0.537094 0.760747 0.079 Uiso 0.49(2) 1 calc R U P A 2
H3A H 0.395410 0.496069 0.735279 0.079 Uiso 0.49(2) 1 calc R U P A 2
C02T C 0.324(4) 0.6002(7) 0.8168(16) 0.063(11) Uani 0.49(2) 1 d D . P A 2
H02P H 0.404471 0.623857 0.822830 0.094 Uiso 0.49(2) 1 calc R U P A 2
H02Q H 0.257930 0.614504 0.844862 0.094 Uiso 0.49(2) 1 calc R U P A 2
H02R H 0.280756 0.620150 0.784200 0.094 Uiso 0.49(2) 1 calc R U P A 2
C4 C 0.2578(17) 0.9605(11) 0.6974(10) 0.051(3) Uani 0.5 1 d D . P B 2
H4A H 0.169699 0.987641 0.682513 0.077 Uiso 0.5 1 calc R U P B 2
H4B H 0.248073 0.955824 0.734664 0.077 Uiso 0.5 1 calc R U P B 2
H4C H 0.284955 0.907265 0.682622 0.077 Uiso 0.5 1 calc R U P B 2
C1A C 0.325(3) 1.0995(7) 0.6839(11) 0.051(3) Uani 0.5 1 d D . P B 2
H1AA H 0.406546 1.122899 0.686757 0.077 Uiso 0.5 1 calc R U P B 2
H1AB H 0.262515 1.117265 0.712714 0.077 Uiso 0.5 1 calc R U P B 2
H1AC H 0.277358 1.116602 0.651509 0.077 Uiso 0.5 1 calc R U P B 2
C5 C 0.4580(19) 0.9942(16) 0.7339(6) 0.051(3) Uani 0.5 1 d D . P B 2
H5A H 0.518134 0.941262 0.732571 0.077 Uiso 0.5 1 calc R U P B 2
H5B H 0.398548 0.997593 0.764238 0.077 Uiso 0.5 1 calc R U P B 2
H5C H 0.514393 1.034609 0.735907 0.077 Uiso 0.5 1 calc R U P B 2


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
Al01 C01A 2.161(10) . ?
Al01 C01E 1.999(11) . ?
Al01 C01K 1.991(11) . ?
Al01 C01S 2.013(11) . ?
Al02 C01N 2.169(11) . ?
Al02 C01U 2.000(12) . ?
Al02 C01Y 2.018(11) . ?
Al02 C025 1.987(11) . ?
O4 C00D 1.425(10) . ?
O4 C01H 1.436(11) . ?
O2 C00C 1.397(12) . ?
O2 C01F 1.432(12) . ?
O1 C00K 1.417(10) . ?
O1 C013 1.455(12) . ?
O3 C011 1.411(12) . ?
O3 C022 1.428(12) . ?
N2 C00G 1.318(12) . ?
N2 C00N 1.506(12) . ?
N2 C00R 1.379(12) . ?
N4 C00I 1.320(12) . ?
N4 C00Z 1.386(12) . ?
N4 C016 1.488(11) . ?
N1 C00G 1.394(13) . ?
N1 C00L 1.389(12) . ?
N1 C01J 1.435(13) . ?
N3 C00I 1.375(12) . ?
N3 C00Y 1.400(12) . ?
N3 C01I 1.455(13) . ?
C00B C00H 1.531(14) . ?
C00B C00J 1.426(12) . ?
C00B C00K 1.395(14) . ?
C00C C00T 1.370(13) . ?
C00C C00U 1.423(14) . ?
C00D C012 1.398(14) . ?
C00D C01T 1.375(14) . ?
C00E C00K 1.395(14) . ?
C00E C01A 1.506(14) . ?
C00E C01O 1.418(12) . ?
C00F C00J 1.387(14) . ?
C00F C01O 1.375(14) . ?
C00F C01Q 1.539(12) . ?
C00G C01A 1.464(13) . ?
C00H C019 1.553(14) . ?
C00H C01M 1.527(14) . ?
C00H C01P 1.523(13) . ?
C00I C01N 1.487(12) . ?
C00J H00J 0.9500 . ?
C00L H00L 0.9500 . ?
C00L C00R 1.356(14) . ?
C00M C00O 1.396(13) . ?
C00M C00W 1.545(14) . ?
C00M C014 1.389(14) . ?
C00N H00A 0.9900 . ?
C00N H00B 0.9900 . ?
C00N C00U 1.491(13) . ?
C00O H00O 0.9500 . ?
C00O C00Q 1.400(14) . ?
C00P C00V 1.353(14) . ?
C00P C017 1.551(12) . ?
C00P C01B 1.388(14) . ?
C00Q C011 1.407(14) . ?
C00Q C01L 1.539(13) . ?
C00R H00R 0.9500 . ?
C00S C00T 1.556(13) . ?
C00S C01W 1.512(15) . ?
C00S C02A 1.536(14) . ?
C00S C02G 1.522(17) . ?
C00T C01C 1.401(14) . ?
C00U C015 1.398(14) . ?
C00V H00V 0.9500 . ?
C00V C01T 1.451(12) . ?
C00W C02Q 1.535(9) . ?
C00W C02R 1.535(9) . ?
C00W C1 1.535(9) . ?
C00W C4 1.535(9) . ?
C00W C1A 1.535(9) . ?
C00W C5 1.535(9) . ?
C00X C011 1.398(14) . ?
C00X C014 1.412(15) . ?
C00X C016 1.515(14) . ?
C00Y H00Y 0.9500 . ?
C00Y C00Z 1.318(14) . ?
C00Z H00Z 0.9500 . ?
C010 C015 1.381(13) . ?
C010 C01C 1.398(14) . ?
C010 C01Z 1.528(14) . ?
C012 C01B 1.415(12) . ?
C012 C01G 1.533(13) . ?
C013 H01A 0.9800 . ?
C013 H01B 0.9800 . ?
C013 H01C 0.9800 . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C016 H3 0.9900 . ?
C016 H 0.9900 . ?
C017 C01V 1.532(15) . ?
C017 C020 1.535(16) . ?
C017 C026 1.540(16) . ?
C018 H4 0.9800 . ?
C018 HA 0.9800 . ?
C018 HB 0.9800 . ?
C018 C01G 1.550(14) . ?
C019 H01D 0.9800 . ?
C019 H01E 0.9800 . ?
C019 H01F 0.9800 . ?
C01A H01G 1.0000 . ?
C01B H5 0.9500 . ?
C01C H01H 0.9500 . ?
C01D H6 0.9800 . ?
C01D HC 0.9800 . ?
C01D HD 0.9800 . ?
C01D C01G 1.530(13) . ?
C01E H01I 0.9800 . ?
C01E H01J 0.9800 . ?
C01E H01K 0.9800 . ?
C01F H01L 0.9800 . ?
C01F H01M 0.9800 . ?
C01F H01N 0.9800 . ?
C01G C024 1.544(14) . ?
C01H H7 0.9800 . ?
C01H HE 0.9800 . ?
C01H HF 0.9800 . ?
C01I H8 0.9800 . ?
C01I HG 0.9800 . ?
C01I HH 0.9800 . ?
C01J H01O 0.9800 . ?
C01J H01P 0.9800 . ?
C01J H01Q 0.9800 . ?
C01K H01R 0.9800 . ?
C01K H01S 0.9800 . ?
C01K H01T 0.9800 . ?
C01L C021 1.525(16) . ?
C01L C02B 1.513(16) . ?
C01L C02C 1.559(14) . ?
C01M H01U 0.9800 . ?
C01M H01V 0.9800 . ?
C01M H01W 0.9800 . ?
C01N H9 1.0000 . ?
C01N C01T 1.491(14) . ?
C01O H01X 0.9500 . ?
C01P H01Y 0.9800 . ?
C01P HI 0.9800 . ?
C01P HJ 0.9800 . ?
C01Q C01R 1.535(15) . ?
C01Q C01X 1.542(15) . ?
C01Q C023 1.547(16) . ?
C01R H01Z 0.9800 . ?
C01R HK 0.9800 . ?
C01R HL 0.9800 . ?
C01S H01 0.9800 . ?
C01S HM 0.9800 . ?
C01S HN 0.9800 . ?
C01U H10 0.9800 . ?
C01U HO 0.9800 . ?
C01U HP 0.9800 . ?
C01V H11 0.9800 . ?
C01V HQ 0.9800 . ?
C01V HR 0.9800 . ?
C01W H1 0.9800 . ?
C01W HS 0.9800 . ?
C01W HT 0.9800 . ?
C01X H2 0.9800 . ?
C01X HU 0.9800 . ?
C01X HV 0.9800 . ?
C01Y H12 0.9800 . ?
C01Y HW 0.9800 . ?
C01Y HX 0.9800 . ?
C01Z C02P 1.547(9) . ?
C01Z C02S 1.547(9) . ?
C01Z C2 1.547(9) . ?
C01Z C2A 1.547(9) . ?
C01Z C3 1.547(9) . ?
C01Z C02T 1.547(9) . ?
C020 H02S 0.9800 . ?
C020 H02T 0.9800 . ?
C020 H02U 0.9800 . ?
C021 H02V 0.9800 . ?
C021 H02W 0.9800 . ?
C021 H02X 0.9800 . ?
C022 H02Y 0.9800 . ?
C022 HY 0.9800 . ?
C022 HZ 0.9800 . ?
C023 H02A 0.9800 . ?
C023 H02B 0.9800 . ?
C023 H02C 0.9800 . ?
C024 H02Z 0.9800 . ?
C024 H29 0.9800 . ?
C024 H30 0.9800 . ?
C025 H02 0.9800 . ?
C025 H31 0.9800 . ?
C025 H32 0.9800 . ?
C026 H13 0.9800 . ?
C026 H33 0.9800 . ?
C026 H34 0.9800 . ?
C027 C02E 1.36(2) . ?
C027 C02F 1.36(2) . ?
C027 C02I 1.53(2) . ?
C028 H028 0.9500 . ?
C028 C029 1.359(19) . ?
C028 C02H 1.36(2) . ?
C029 C02J 1.35(2) . ?
C029 C02N 1.49(2) . ?
C02A H02D 0.9800 . ?
C02A H02E 0.9800 . ?
C02A H02F 0.9800 . ?
C02B H14 0.9800 . ?
C02B H35 0.9800 . ?
C02B H36 0.9800 . ?
C02C H15 0.9800 . ?
C02C H37 0.9800 . ?
C02C H38 0.9800 . ?
C02D H18 0.9500 . ?
C02D C02F 1.39(2) . ?
C02D C02M 1.34(2) . ?
C02E H19 0.9500 . ?
C02E C02L 1.41(3) . ?
C02F H20 0.9500 . ?
C02G H02G 0.9800 . ?
C02G H02H 0.9800 . ?
C02G H02I 0.9800 . ?
C02H H24 0.9500 . ?
C02H C02O 1.39(2) . ?
C02I H21 0.9800 . ?
C02I H39 0.9800 . ?
C02I H40 0.9800 . ?
C02J H25 0.9500 . ?
C02J C02K 1.40(3) . ?
C02K H26 0.9500 . ?
C02K C02O 1.35(2) . ?
C02L H22 0.9500 . ?
C02L C02M 1.36(3) . ?
C02M H23 0.9500 . ?
C02N H27 0.9800 . ?
C02N H41 0.9800 . ?
C02N H42 0.9800 . ?
C02O H28 0.9500 . ?
C02P H02J 0.9800 . ?
C02P H02K 0.9800 . ?
C02P H02L 0.9800 . ?
C02Q H16 0.9800 . ?
C02Q H43 0.9800 . ?
C02Q H44 0.9800 . ?
C02R H17 0.9800 . ?
C02R H45 0.9800 . ?
C02R H46 0.9800 . ?
C02S H02M 0.9800 . ?
C02S H02N 0.9800 . ?
C02S H02O 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 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3 H3C 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3A 0.9800 . ?
C02T H02P 0.9800 . ?
C02T H02Q 0.9800 . ?
C02T H02R 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 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
C01E Al01 C01A 106.4(4) . . ?
C01E Al01 C01S 108.5(5) . . ?
C01K Al01 C01A 104.5(4) . . ?
C01K Al01 C01E 113.0(5) . . ?
C01K Al01 C01S 112.8(5) . . ?
C01S Al01 C01A 111.4(4) . . ?
C01U Al02 C01N 104.8(4) . . ?
C01U Al02 C01Y 111.9(5) . . ?
C01Y Al02 C01N 112.3(4) . . ?
C025 Al02 C01N 106.0(4) . . ?
C025 Al02 C01U 113.5(5) . . ?
C025 Al02 C01Y 108.2(5) . . ?
C00D O4 C01H 112.6(7) . . ?
C00C O2 C01F 113.1(7) . . ?
C00K O1 C013 113.0(7) . . ?
C011 O3 C022 112.7(7) . . ?
C00G N2 C00N 125.3(8) . . ?
C00G N2 C00R 111.1(8) . . ?
C00R N2 C00N 123.6(8) . . ?
C00I N4 C00Z 110.6(8) . . ?
C00I N4 C016 124.3(8) . . ?
C00Z N4 C016 125.1(8) . . ?
C00G N1 C01J 127.1(8) . . ?
C00L N1 C00G 107.4(8) . . ?
C00L N1 C01J 125.1(9) . . ?
C00I N3 C00Y 109.2(8) . . ?
C00I N3 C01I 126.1(8) . . ?
C00Y N3 C01I 124.5(8) . . ?
C00J C00B C00H 120.5(9) . . ?
C00K C00B C00H 124.3(8) . . ?
C00K C00B C00J 115.2(9) . . ?
O2 C00C C00U 116.4(8) . . ?
C00T C00C O2 121.1(8) . . ?
C00T C00C C00U 122.4(9) . . ?
C012 C00D O4 117.5(8) . . ?
C01T C00D O4 117.2(8) . . ?
C01T C00D C012 125.2(8) . . ?
C00K C00E C01A 125.3(8) . . ?
C00K C00E C01O 116.5(9) . . ?
C01O C00E C01A 118.2(9) . . ?
C00J C00F C01Q 119.0(9) . . ?
C01O C00F C00J 118.6(8) . . ?
C01O C00F C01Q 122.4(9) . . ?
N2 C00G N1 106.9(8) . . ?
N2 C00G C01A 129.5(9) . . ?
N1 C00G C01A 123.5(9) . . ?
C00B C00H C019 111.9(8) . . ?
C01M C00H C00B 108.8(8) . . ?
C01M C00H C019 107.4(9) . . ?
C01P C00H C00B 112.5(8) . . ?
C01P C00H C019 107.3(8) . . ?
C01P C00H C01M 108.7(8) . . ?
N4 C00I N3 105.6(8) . . ?
N4 C00I C01N 130.1(8) . . ?
N3 C00I C01N 124.1(8) . . ?
C00B C00J H00J 118.6 . . ?
C00F C00J C00B 122.9(10) . . ?
C00F C00J H00J 118.6 . . ?
C00B C00K O1 117.6(8) . . ?
C00E C00K O1 118.1(9) . . ?
C00E C00K C00B 124.3(8) . . ?
N1 C00L H00L 126.0 . . ?
C00R C00L N1 108.0(9) . . ?
C00R C00L H00L 126.0 . . ?
C00O C00M C00W 121.0(9) . . ?
C014 C00M C00O 118.0(9) . . ?
C014 C00M C00W 121.0(8) . . ?
N2 C00N H00A 109.5 . . ?
N2 C00N H00B 109.5 . . ?
H00A C00N H00B 108.0 . . ?
C00U C00N N2 110.9(8) . . ?
C00U C00N H00A 109.5 . . ?
C00U C00N H00B 109.5 . . ?
C00M C00O H00O 117.6 . . ?
C00M C00O C00Q 124.8(9) . . ?
C00Q C00O H00O 117.6 . . ?
C00V C00P C017 121.6(9) . . ?
C00V C00P C01B 120.0(8) . . ?
C01B C00P C017 118.4(9) . . ?
C00O C00Q C011 114.6(8) . . ?
C00O C00Q C01L 121.1(9) . . ?
C011 C00Q C01L 124.2(9) . . ?
N2 C00R H00R 126.7 . . ?
C00L C00R N2 106.7(8) . . ?
C00L C00R H00R 126.7 . . ?
C01W C00S C00T 112.4(9) . . ?
C01W C00S C02A 106.4(9) . . ?
C01W C00S C02G 107.6(10) . . ?
C02A C00S C00T 108.4(9) . . ?
C02G C00S C00T 111.1(8) . . ?
C02G C00S C02A 110.9(10) . . ?
C00C C00T C00S 124.2(9) . . ?
C00C C00T C01C 116.3(9) . . ?
C01C C00T C00S 119.4(8) . . ?
C00C C00U C00N 122.7(9) . . ?
C015 C00U C00C 118.1(8) . . ?
C015 C00U C00N 119.1(9) . . ?
C00P C00V H00V 119.2 . . ?
C00P C00V C01T 121.6(9) . . ?
C01T C00V H00V 119.2 . . ?
C02Q C00W C00M 109.5(10) . . ?
C02Q C00W C02R 109.1(15) . . ?
C02Q C00W C1 110.1(15) . . ?
C02R C00W C00M 113.5(11) . . ?
C02R C00W C1 107.2(15) . . ?
C1 C00W C00M 107.4(11) . . ?
C4 C00W C00M 114.3(11) . . ?
C4 C00W C1A 117.9(14) . . ?
C4 C00W C5 101.9(14) . . ?
C1A C00W C00M 113.2(11) . . ?
C1A C00W C5 101.9(16) . . ?
C5 C00W C00M 105.0(10) . . ?
C011 C00X C014 118.7(9) . . ?
C011 C00X C016 122.8(10) . . ?
C014 C00X C016 118.4(9) . . ?
N3 C00Y H00Y 126.8 . . ?
C00Z C00Y N3 106.4(8) . . ?
C00Z C00Y H00Y 126.8 . . ?
N4 C00Z H00Z 125.9 . . ?
C00Y C00Z N4 108.2(9) . . ?
C00Y C00Z H00Z 125.9 . . ?
C015 C010 C01C 117.5(9) . . ?
C015 C010 C01Z 120.7(8) . . ?
C01C C010 C01Z 121.7(8) . . ?
C00Q C011 O3 120.0(8) . . ?
C00X C011 O3 116.6(9) . . ?
C00X C011 C00Q 123.2(10) . . ?
C00D C012 C01B 115.5(9) . . ?
C00D C012 C01G 123.9(8) . . ?
C01B C012 C01G 120.6(9) . . ?
O1 C013 H01A 109.5 . . ?
O1 C013 H01B 109.5 . . ?
O1 C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C00M C014 C00X 120.4(9) . . ?
C00M C014 H014 119.8 . . ?
C00X C014 H014 119.8 . . ?
C00U C015 H015 119.3 . . ?
C010 C015 C00U 121.4(9) . . ?
C010 C015 H015 119.3 . . ?
N4 C016 C00X 110.5(8) . . ?
N4 C016 H3 109.6 . . ?
N4 C016 H 109.6 . . ?
C00X C016 H3 109.6 . . ?
C00X C016 H 109.6 . . ?
H3 C016 H 108.1 . . ?
C01V C017 C00P 109.7(8) . . ?
C01V C017 C020 108.4(9) . . ?
C01V C017 C026 109.4(9) . . ?
C020 C017 C00P 112.4(9) . . ?
C020 C017 C026 107.2(9) . . ?
C026 C017 C00P 109.6(8) . . ?
H4 C018 HA 109.5 . . ?
H4 C018 HB 109.5 . . ?
HA C018 HB 109.5 . . ?
C01G C018 H4 109.5 . . ?
C01G C018 HA 109.5 . . ?
C01G C018 HB 109.5 . . ?
C00H C019 H01D 109.5 . . ?
C00H C019 H01E 109.5 . . ?
C00H C019 H01F 109.5 . . ?
H01D C019 H01E 109.5 . . ?
H01D C019 H01F 109.5 . . ?
H01E C019 H01F 109.5 . . ?
Al01 C01A H01G 105.1 . . ?
C00E C01A Al01 117.2(6) . . ?
C00E C01A H01G 105.1 . . ?
C00G C01A Al01 104.6(6) . . ?
C00G C01A C00E 118.3(8) . . ?
C00G C01A H01G 105.1 . . ?
C00P C01B C012 121.8(9) . . ?
C00P C01B H5 119.1 . . ?
C012 C01B H5 119.1 . . ?
C00T C01C H01H 118.0 . . ?
C010 C01C C00T 123.9(9) . . ?
C010 C01C H01H 118.0 . . ?
H6 C01D HC 109.5 . . ?
H6 C01D HD 109.5 . . ?
HC C01D HD 109.5 . . ?
C01G C01D H6 109.5 . . ?
C01G C01D HC 109.5 . . ?
C01G C01D HD 109.5 . . ?
Al01 C01E H01I 109.5 . . ?
Al01 C01E H01J 109.5 . . ?
Al01 C01E H01K 109.5 . . ?
H01I C01E H01J 109.5 . . ?
H01I C01E H01K 109.5 . . ?
H01J C01E H01K 109.5 . . ?
O2 C01F H01L 109.5 . . ?
O2 C01F H01M 109.5 . . ?
O2 C01F H01N 109.5 . . ?
H01L C01F H01M 109.5 . . ?
H01L C01F H01N 109.5 . . ?
H01M C01F H01N 109.5 . . ?
C012 C01G C018 112.8(8) . . ?
C012 C01G C024 111.8(8) . . ?
C01D C01G C012 108.8(8) . . ?
C01D C01G C018 109.5(8) . . ?
C01D C01G C024 107.2(8) . . ?
C024 C01G C018 106.6(8) . . ?
O4 C01H H7 109.5 . . ?
O4 C01H HE 109.5 . . ?
O4 C01H HF 109.5 . . ?
H7 C01H HE 109.5 . . ?
H7 C01H HF 109.5 . . ?
HE C01H HF 109.5 . . ?
N3 C01I H8 109.5 . . ?
N3 C01I HG 109.5 . . ?
N3 C01I HH 109.5 . . ?
H8 C01I HG 109.5 . . ?
H8 C01I HH 109.5 . . ?
HG C01I HH 109.5 . . ?
N1 C01J H01O 109.5 . . ?
N1 C01J H01P 109.5 . . ?
N1 C01J H01Q 109.5 . . ?
H01O C01J H01P 109.5 . . ?
H01O C01J H01Q 109.5 . . ?
H01P C01J H01Q 109.5 . . ?
Al01 C01K H01R 109.5 . . ?
Al01 C01K H01S 109.5 . . ?
Al01 C01K H01T 109.5 . . ?
H01R C01K H01S 109.5 . . ?
H01R C01K H01T 109.5 . . ?
H01S C01K H01T 109.5 . . ?
C00Q C01L C02C 108.7(8) . . ?
C021 C01L C00Q 111.7(9) . . ?
C021 C01L C02C 106.2(9) . . ?
C02B C01L C00Q 111.4(8) . . ?
C02B C01L C021 107.7(10) . . ?
C02B C01L C02C 111.0(11) . . ?
C00H C01M H01U 109.5 . . ?
C00H C01M H01V 109.5 . . ?
C00H C01M H01W 109.5 . . ?
H01U C01M H01V 109.5 . . ?
H01U C01M H01W 109.5 . . ?
H01V C01M H01W 109.5 . . ?
Al02 C01N H9 105.5 . . ?
C00I C01N Al02 103.7(7) . . ?
C00I C01N H9 105.5 . . ?
C00I C01N C01T 117.1(8) . . ?
C01T C01N Al02 118.4(6) . . ?
C01T C01N H9 105.5 . . ?
C00E C01O H01X 118.9 . . ?
C00F C01O C00E 122.2(9) . . ?
C00F C01O H01X 118.9 . . ?
C00H C01P H01Y 109.5 . . ?
C00H C01P HI 109.5 . . ?
C00H C01P HJ 109.5 . . ?
H01Y C01P HI 109.5 . . ?
H01Y C01P HJ 109.5 . . ?
HI C01P HJ 109.5 . . ?
C00F C01Q C01X 109.6(8) . . ?
C00F C01Q C023 112.5(9) . . ?
C01R C01Q C00F 110.5(8) . . ?
C01R C01Q C01X 108.8(9) . . ?
C01R C01Q C023 108.1(8) . . ?
C01X C01Q C023 107.2(9) . . ?
C01Q C01R H01Z 109.5 . . ?
C01Q C01R HK 109.5 . . ?
C01Q C01R HL 109.5 . . ?
H01Z C01R HK 109.5 . . ?
H01Z C01R HL 109.5 . . ?
HK C01R HL 109.5 . . ?
Al01 C01S H01 109.5 . . ?
Al01 C01S HM 109.5 . . ?
Al01 C01S HN 109.5 . . ?
H01 C01S HM 109.5 . . ?
H01 C01S HN 109.5 . . ?
HM C01S HN 109.5 . . ?
C00D C01T C00V 115.3(9) . . ?
C00D C01T C01N 127.5(8) . . ?
C00V C01T C01N 117.2(9) . . ?
Al02 C01U H10 109.5 . . ?
Al02 C01U HO 109.5 . . ?
Al02 C01U HP 109.5 . . ?
H10 C01U HO 109.5 . . ?
H10 C01U HP 109.5 . . ?
HO C01U HP 109.5 . . ?
C017 C01V H11 109.5 . . ?
C017 C01V HQ 109.5 . . ?
C017 C01V HR 109.5 . . ?
H11 C01V HQ 109.5 . . ?
H11 C01V HR 109.5 . . ?
HQ C01V HR 109.5 . . ?
C00S C01W H1 109.5 . . ?
C00S C01W HS 109.5 . . ?
C00S C01W HT 109.5 . . ?
H1 C01W HS 109.5 . . ?
H1 C01W HT 109.5 . . ?
HS C01W HT 109.5 . . ?
C01Q C01X H2 109.5 . . ?
C01Q C01X HU 109.5 . . ?
C01Q C01X HV 109.5 . . ?
H2 C01X HU 109.5 . . ?
H2 C01X HV 109.5 . . ?
HU C01X HV 109.5 . . ?
Al02 C01Y H12 109.5 . . ?
Al02 C01Y HW 109.5 . . ?
Al02 C01Y HX 109.5 . . ?
H12 C01Y HW 109.5 . . ?
H12 C01Y HX 109.5 . . ?
HW C01Y HX 109.5 . . ?
C010 C01Z C02P 109.7(10) . . ?
C010 C01Z C02S 112.4(14) . . ?
C010 C01Z C2 106.3(10) . . ?
C010 C01Z C2A 113.5(12) . . ?
C010 C01Z C3 107.7(10) . . ?
C010 C01Z C02T 111.3(16) . . ?
C02P C01Z C2 106.1(15) . . ?
C02S C01Z C02P 112.1(15) . . ?
C02S C01Z C2 109.9(17) . . ?
C2A C01Z C3 101.3(18) . . ?
C02T C01Z C2A 118.1(17) . . ?
C02T C01Z C3 103.4(19) . . ?
C017 C020 H02S 109.5 . . ?
C017 C020 H02T 109.5 . . ?
C017 C020 H02U 109.5 . . ?
H02S C020 H02T 109.5 . . ?
H02S C020 H02U 109.5 . . ?
H02T C020 H02U 109.5 . . ?
C01L C021 H02V 109.5 . . ?
C01L C021 H02W 109.5 . . ?
C01L C021 H02X 109.5 . . ?
H02V C021 H02W 109.5 . . ?
H02V C021 H02X 109.5 . . ?
H02W C021 H02X 109.5 . . ?
O3 C022 H02Y 109.5 . . ?
O3 C022 HY 109.5 . . ?
O3 C022 HZ 109.5 . . ?
H02Y C022 HY 109.5 . . ?
H02Y C022 HZ 109.5 . . ?
HY C022 HZ 109.5 . . ?
C01Q C023 H02A 109.5 . . ?
C01Q C023 H02B 109.5 . . ?
C01Q C023 H02C 109.5 . . ?
H02A C023 H02B 109.5 . . ?
H02A C023 H02C 109.5 . . ?
H02B C023 H02C 109.5 . . ?
C01G C024 H02Z 109.5 . . ?
C01G C024 H29 109.5 . . ?
C01G C024 H30 109.5 . . ?
H02Z C024 H29 109.5 . . ?
H02Z C024 H30 109.5 . . ?
H29 C024 H30 109.5 . . ?
Al02 C025 H02 109.5 . . ?
Al02 C025 H31 109.5 . . ?
Al02 C025 H32 109.5 . . ?
H02 C025 H31 109.5 . . ?
H02 C025 H32 109.5 . . ?
H31 C025 H32 109.5 . . ?
C017 C026 H13 109.5 . . ?
C017 C026 H33 109.5 . . ?
C017 C026 H34 109.5 . . ?
H13 C026 H33 109.5 . . ?
H13 C026 H34 109.5 . . ?
H33 C026 H34 109.5 . . ?
C02E C027 C02F 117.5(16) . . ?
C02E C027 C02I 121.2(16) . . ?
C02F C027 C02I 121.2(15) . . ?
C029 C028 H028 119.3 . . ?
C029 C028 C02H 121.3(15) . . ?
C02H C028 H028 119.3 . . ?
C028 C029 C02N 120.1(15) . . ?
C02J C029 C028 119.9(15) . . ?
C02J C029 C02N 119.9(15) . . ?
C00S C02A H02D 109.5 . . ?
C00S C02A H02E 109.5 . . ?
C00S C02A H02F 109.5 . . ?
H02D C02A H02E 109.5 . . ?
H02D C02A H02F 109.5 . . ?
H02E C02A H02F 109.5 . . ?
C01L C02B H14 109.5 . . ?
C01L C02B H35 109.5 . . ?
C01L C02B H36 109.5 . . ?
H14 C02B H35 109.5 . . ?
H14 C02B H36 109.5 . . ?
H35 C02B H36 109.5 . . ?
C01L C02C H15 109.5 . . ?
C01L C02C H37 109.5 . . ?
C01L C02C H38 109.5 . . ?
H15 C02C H37 109.5 . . ?
H15 C02C H38 109.5 . . ?
H37 C02C H38 109.5 . . ?
C02F C02D H18 120.5 . . ?
C02M C02D H18 120.5 . . ?
C02M C02D C02F 119.0(16) . . ?
C027 C02E H19 119.2 . . ?
C027 C02E C02L 121.5(17) . . ?
C02L C02E H19 119.2 . . ?
C027 C02F C02D 122.0(14) . . ?
C027 C02F H20 119.0 . . ?
C02D C02F H20 119.0 . . ?
C00S C02G H02G 109.5 . . ?
C00S C02G H02H 109.5 . . ?
C00S C02G H02I 109.5 . . ?
H02G C02G H02H 109.5 . . ?
H02G C02G H02I 109.5 . . ?
H02H C02G H02I 109.5 . . ?
C028 C02H H24 120.5 . . ?
C028 C02H C02O 119.1(15) . . ?
C02O C02H H24 120.5 . . ?
C027 C02I H21 109.5 . . ?
C027 C02I H39 109.5 . . ?
C027 C02I H40 109.5 . . ?
H21 C02I H39 109.5 . . ?
H21 C02I H40 109.5 . . ?
H39 C02I H40 109.5 . . ?
C029 C02J H25 120.2 . . ?
C029 C02J C02K 119.6(15) . . ?
C02K C02J H25 120.2 . . ?
C02J C02K H26 119.8 . . ?
C02O C02K C02J 120.4(18) . . ?
C02O C02K H26 119.8 . . ?
C02E C02L H22 120.9 . . ?
C02M C02L C02E 118.3(17) . . ?
C02M C02L H22 120.9 . . ?
C02D C02M C02L 121.5(18) . . ?
C02D C02M H23 119.2 . . ?
C02L C02M H23 119.2 . . ?
C029 C02N H27 109.5 . . ?
C029 C02N H41 109.5 . . ?
C029 C02N H42 109.5 . . ?
H27 C02N H41 109.5 . . ?
H27 C02N H42 109.5 . . ?
H41 C02N H42 109.5 . . ?
C02H C02O H28 120.3 . . ?
C02K C02O C02H 119.5(17) . . ?
C02K C02O H28 120.3 . . ?
C01Z C02P H02J 109.5 . . ?
C01Z C02P H02K 109.5 . . ?
C01Z C02P H02L 109.5 . . ?
H02J C02P H02K 109.5 . . ?
H02J C02P H02L 109.5 . . ?
H02K C02P H02L 109.5 . . ?
C00W C02Q H16 109.5 . . ?
C00W C02Q H43 109.5 . . ?
C00W C02Q H44 109.5 . . ?
H16 C02Q H43 109.5 . . ?
H16 C02Q H44 109.5 . . ?
H43 C02Q H44 109.5 . . ?
C00W C02R H17 109.5 . . ?
C00W C02R H45 109.5 . . ?
C00W C02R H46 109.5 . . ?
H17 C02R H45 109.5 . . ?
H17 C02R H46 109.5 . . ?
H45 C02R H46 109.5 . . ?
C01Z C02S H02M 109.5 . . ?
C01Z C02S H02N 109.5 . . ?
C01Z C02S H02O 109.5 . . ?
H02M C02S H02N 109.5 . . ?
H02M C02S H02O 109.5 . . ?
H02N C02S H02O 109.5 . . ?
C00W C1 H1A 109.5 . . ?
C00W C1 H1B 109.5 . . ?
C00W C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C01Z C2 H2A 109.5 . . ?
C01Z C2 H2B 109.5 . . ?
C01Z C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C01Z C2A H2AA 109.5 . . ?
C01Z C2A H2AB 109.5 . . ?
C01Z C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C01Z C3 H3C 109.5 . . ?
C01Z C3 H3B 109.5 . . ?
C01Z C3 H3A 109.5 . . ?
H3C C3 H3B 109.5 . . ?
H3C C3 H3A 109.5 . . ?
H3B C3 H3A 109.5 . . ?
C01Z C02T H02P 109.5 . . ?
C01Z C02T H02Q 109.5 . . ?
C01Z C02T H02R 109.5 . . ?
H02P C02T H02Q 109.5 . . ?
H02P C02T H02R 109.5 . . ?
H02Q C02T H02R 109.5 . . ?
C00W C4 H4A 109.5 . . ?
C00W C4 H4B 109.5 . . ?
C00W C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C00W C1A H1AA 109.5 . . ?
C00W C1A H1AB 109.5 . . ?
C00W C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C00W C5 H5A 109.5 . . ?
C00W C5 H5B 109.5 . . ?
C00W C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 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
Al02 C01N C01T C00D 153.4(8) . . . . ?
Al02 C01N C01T C00V -28.3(11) . . . . ?
O4 C00D C012 C01B 174.3(8) . . . . ?
O4 C00D C012 C01G -6.1(13) . . . . ?
O4 C00D C01T C00V -175.6(8) . . . . ?
O4 C00D C01T C01N 2.7(14) . . . . ?
O2 C00C C00T C00S 4.7(15) . . . . ?
O2 C00C C00T C01C -177.5(9) . . . . ?
O2 C00C C00U C00N -5.2(14) . . . . ?
O2 C00C C00U C015 177.8(9) . . . . ?
N2 C00G C01A Al01 80.2(12) . . . . ?
N2 C00G C01A C00E -52.4(14) . . . . ?
N2 C00N C00U C00C -93.8(11) . . . . ?
N2 C00N C00U C015 83.1(11) . . . . ?
N4 C00I C01N Al02 -79.6(12) . . . . ?
N4 C00I C01N C01T 52.8(15) . . . . ?
N1 C00G C01A Al01 -94.7(9) . . . . ?
N1 C00G C01A C00E 132.7(10) . . . . ?
N1 C00L C00R N2 -1.0(11) . . . . ?
N3 C00I C01N Al02 94.8(10) . . . . ?
N3 C00I C01N C01T -132.9(10) . . . . ?
N3 C00Y C00Z N4 -0.3(12) . . . . ?
C00C C00T C01C C010 -2.3(15) . . . . ?
C00C C00U C015 C010 1.2(15) . . . . ?
C00D C012 C01B C00P 3.5(13) . . . . ?
C00D C012 C01G C018 64.0(12) . . . . ?
C00D C012 C01G C01D -57.7(12) . . . . ?
C00D C012 C01G C024 -175.9(9) . . . . ?
C00G N2 C00N C00U -141.4(9) . . . . ?
C00G N2 C00R C00L 0.2(11) . . . . ?
C00G N1 C00L C00R 1.4(11) . . . . ?
C00H C00B C00J C00F 176.8(8) . . . . ?
C00H C00B C00K O1 7.6(13) . . . . ?
C00H C00B C00K C00E -172.8(9) . . . . ?
C00I N4 C00Z C00Y 0.6(12) . . . . ?
C00I N4 C016 C00X 141.8(10) . . . . ?
C00I N3 C00Y C00Z -0.1(12) . . . . ?
C00I C01N C01T C00D 28.1(14) . . . . ?
C00I C01N C01T C00V -153.6(9) . . . . ?
C00J C00B C00H C019 -3.4(12) . . . . ?
C00J C00B C00H C01M -122.0(9) . . . . ?
C00J C00B C00H C01P 117.5(10) . . . . ?
C00J C00B C00K O1 -173.3(8) . . . . ?
C00J C00B C00K C00E 6.3(13) . . . . ?
C00J C00F C01O C00E 2.8(13) . . . . ?
C00J C00F C01Q C01R 59.0(12) . . . . ?
C00J C00F C01Q C01X -60.9(12) . . . . ?
C00J C00F C01Q C023 180.0(8) . . . . ?
C00K C00B C00H C019 175.6(9) . . . . ?
C00K C00B C00H C01M 57.1(12) . . . . ?
C00K C00B C00H C01P -63.5(12) . . . . ?
C00K C00B C00J C00F -2.4(13) . . . . ?
C00K C00E C01A Al01 -153.1(8) . . . . ?
C00K C00E C01A C00G -26.3(13) . . . . ?
C00K C00E C01O C00F 0.8(13) . . . . ?
C00L N1 C00G N2 -1.3(11) . . . . ?
C00L N1 C00G C01A 174.6(9) . . . . ?
C00M C00O C00Q C011 2.9(14) . . . . ?
C00M C00O C00Q C01L -174.9(9) . . . . ?
C00N N2 C00G N1 -179.3(8) . . . . ?
C00N N2 C00G C01A 5.1(16) . . . . ?
C00N N2 C00R C00L -179.8(9) . . . . ?
C00N C00U C015 C010 -175.9(9) . . . . ?
C00O C00M C00W C02Q -119.2(14) . . . . ?
C00O C00M C00W C02R 3.0(16) . . . . ?
C00O C00M C00W C1 121.3(13) . . . . ?
C00O C00M C00W C4 179.4(13) . . . . ?
C00O C00M C00W C1A 40.5(17) . . . . ?
C00O C00M C00W C5 -69.8(14) . . . . ?
C00O C00M C014 C00X -0.9(14) . . . . ?
C00O C00Q C011 O3 178.8(8) . . . . ?
C00O C00Q C011 C00X -6.0(14) . . . . ?
C00O C00Q C01L C021 8.5(13) . . . . ?
C00O C00Q C01L C02B -112.1(12) . . . . ?
C00O C00Q C01L C02C 125.3(11) . . . . ?
C00P C00V C01T C00D -0.8(14) . . . . ?
C00P C00V C01T C01N -179.3(9) . . . . ?
C00R N2 C00G N1 0.7(11) . . . . ?
C00R N2 C00G C01A -174.9(10) . . . . ?
C00R N2 C00N C00U 38.6(12) . . . . ?
C00S C00T C01C C010 175.6(9) . . . . ?
C00T C00C C00U C00N 171.4(9) . . . . ?
C00T C00C C00U C015 -5.6(15) . . . . ?
C00U C00C C00T C00S -171.8(9) . . . . ?
C00U C00C C00T C01C 6.0(15) . . . . ?
C00V C00P C017 C01V 118.3(11) . . . . ?
C00V C00P C017 C020 -2.4(14) . . . . ?
C00V C00P C017 C026 -121.5(11) . . . . ?
C00V C00P C01B C012 1.8(14) . . . . ?
C00W C00M C00O C00Q -179.8(9) . . . . ?
C00W C00M C014 C00X 179.3(8) . . . . ?
C00Y N3 C00I N4 0.4(11) . . . . ?
C00Y N3 C00I C01N -175.1(10) . . . . ?
C00Z N4 C00I N3 -0.6(11) . . . . ?
C00Z N4 C00I C01N 174.5(10) . . . . ?
C00Z N4 C016 C00X -37.5(13) . . . . ?
C011 C00Q C01L C021 -169.2(9) . . . . ?
C011 C00Q C01L C02B 70.3(14) . . . . ?
C011 C00Q C01L C02C -52.3(14) . . . . ?
C011 C00X C014 C00M -1.9(14) . . . . ?
C011 C00X C016 N4 92.9(11) . . . . ?
C012 C00D C01T C00V 6.8(14) . . . . ?
C012 C00D C01T C01N -174.9(9) . . . . ?
C013 O1 C00K C00B 106.3(10) . . . . ?
C013 O1 C00K C00E -73.3(10) . . . . ?
C014 C00M C00O C00Q 0.4(15) . . . . ?
C014 C00M C00W C02Q 60.6(15) . . . . ?
C014 C00M C00W C02R -177.2(13) . . . . ?
C014 C00M C00W C1 -58.9(14) . . . . ?
C014 C00M C00W C4 -0.8(15) . . . . ?
C014 C00M C00W C1A -139.7(15) . . . . ?
C014 C00M C00W C5 110.0(14) . . . . ?
C014 C00X C011 O3 -179.0(8) . . . . ?
C014 C00X C011 C00Q 5.6(14) . . . . ?
C014 C00X C016 N4 -83.7(10) . . . . ?
C015 C010 C01C C00T -1.8(16) . . . . ?
C015 C010 C01Z C02P -57.2(14) . . . . ?
C015 C010 C01Z C02S 177.3(16) . . . . ?
C015 C010 C01Z C2 57.0(16) . . . . ?
C015 C010 C01Z C2A 3.7(18) . . . . ?
C015 C010 C01Z C3 -107.6(15) . . . . ?
C015 C010 C01Z C02T 139.8(18) . . . . ?
C016 N4 C00I N3 180.0(9) . . . . ?
C016 N4 C00I C01N -4.9(17) . . . . ?
C016 N4 C00Z C00Y -180.0(9) . . . . ?
C016 C00X C011 O3 4.5(13) . . . . ?
C016 C00X C011 C00Q -170.9(9) . . . . ?
C016 C00X C014 C00M 174.8(8) . . . . ?
C017 C00P C00V C01T 177.9(9) . . . . ?
C017 C00P C01B C012 -179.3(9) . . . . ?
C01A C00E C00K O1 -5.5(13) . . . . ?
C01A C00E C00K C00B 174.9(8) . . . . ?
C01A C00E C01O C00F -179.7(8) . . . . ?
C01B C00P C00V C01T -3.2(15) . . . . ?
C01B C00P C017 C01V -60.6(13) . . . . ?
C01B C00P C017 C020 178.7(9) . . . . ?
C01B C00P C017 C026 59.6(12) . . . . ?
C01B C012 C01G C018 -116.4(10) . . . . ?
C01B C012 C01G C01D 121.9(9) . . . . ?
C01B C012 C01G C024 3.7(13) . . . . ?
C01C C010 C015 C00U 2.2(15) . . . . ?
C01C C010 C01Z C02P 119.2(13) . . . . ?
C01C C010 C01Z C02S -6.3(18) . . . . ?
C01C C010 C01Z C2 -126.6(15) . . . . ?
C01C C010 C01Z C2A -180.0(16) . . . . ?
C01C C010 C01Z C3 68.8(15) . . . . ?
C01C C010 C01Z C02T -44(2) . . . . ?
C01F O2 C00C C00T 100.7(11) . . . . ?
C01F O2 C00C C00U -82.7(10) . . . . ?
C01G C012 C01B C00P -176.1(9) . . . . ?
C01H O4 C00D C012 -105.8(9) . . . . ?
C01H O4 C00D C01T 76.4(11) . . . . ?
C01I N3 C00I N4 176.1(10) . . . . ?
C01I N3 C00I C01N 0.5(17) . . . . ?
C01I N3 C00Y C00Z -175.8(10) . . . . ?
C01J N1 C00G N2 -174.4(9) . . . . ?
C01J N1 C00G C01A 1.5(16) . . . . ?
C01J N1 C00L C00R 174.7(9) . . . . ?
C01L C00Q C011 O3 -3.4(14) . . . . ?
C01L C00Q C011 C00X 171.8(9) . . . . ?
C01O C00E C00K O1 174.0(8) . . . . ?
C01O C00E C00K C00B -5.7(13) . . . . ?
C01O C00E C01A Al01 27.5(10) . . . . ?
C01O C00E C01A C00G 154.3(9) . . . . ?
C01O C00F C00J C00B -1.9(13) . . . . ?
C01O C00F C01Q C01R -119.6(11) . . . . ?
C01O C00F C01Q C01X 120.5(10) . . . . ?
C01O C00F C01Q C023 1.3(13) . . . . ?
C01Q C00F C00J C00B 179.4(8) . . . . ?
C01Q C00F C01O C00E -178.6(9) . . . . ?
C01T C00D C012 C01B -8.1(14) . . . . ?
C01T C00D C012 C01G 171.5(9) . . . . ?
C01W C00S C00T C00C 169.3(10) . . . . ?
C01W C00S C00T C01C -8.4(14) . . . . ?
C01Z C010 C015 C00U 178.8(9) . . . . ?
C01Z C010 C01C C00T -178.3(9) . . . . ?
C022 O3 C011 C00Q -101.9(10) . . . . ?
C022 O3 C011 C00X 82.6(10) . . . . ?
C027 C02E C02L C02M -4(3) . . . . ?
C028 C029 C02J C02K 2(2) . . . . ?
C028 C02H C02O C02K -2(3) . . . . ?
C029 C028 C02H C02O 1(2) . . . . ?
C029 C02J C02K C02O -3(3) . . . . ?
C02A C00S C00T C00C 51.9(14) . . . . ?
C02A C00S C00T C01C -125.8(11) . . . . ?
C02E C027 C02F C02D -1(2) . . . . ?
C02E C02L C02M C02D 4(3) . . . . ?
C02F C027 C02E C02L 3(2) . . . . ?
C02F C02D C02M C02L -2(3) . . . . ?
C02G C00S C00T C00C -70.1(13) . . . . ?
C02G C00S C00T C01C 112.1(12) . . . . ?
C02H C028 C029 C02J -1(2) . . . . ?
C02H C028 C029 C02N -180.0(14) . . . . ?
C02I C027 C02E C02L -177.7(15) . . . . ?
C02I C027 C02F C02D 179.4(13) . . . . ?
C02J C02K C02O C02H 3(3) . . . . ?
C02M C02D C02F C027 1(2) . . . . ?
C02N C029 C02J C02K -179.1(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_RINTA01_dm_sg_1181          
;PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The crystals were weakly diffracting and no better quality crystals 
were grown after multiple attempts. The data collection was performed using both
 Mo and Cu sources. All results were consistent with the model in this report 
(from the Cu data collection), but all yielded problems due to weak diffraction 
and disorder in the atom positions. The high weighted R factor results from the 
weak diffraction, and the inclusion of reflections that are essentially 
unobserved.
;
_vrf_PLAT020_dm_sg_1181          
;PROBLEM: The Reported Value of Rint is Greater Than  0.12      0.237 Report
RESPONSE: The crystals were weakly diffracting and no better quality crystals 
were grown after multiple attempts. The data collection was performed using both
 Mo and Cu sources. All results were consistent with the model in this report 
(from the Cu data collection), but all yielded problems due to weak diffraction 
and disorder in the atom positions. The high weighted R factor results from the 
weak diffraction, and the inclusion of reflections that are essentially 
unobserved.
;
_vrf_PLAT082_dm_sg_1181          
;PROBLEM: High R1 Value ..................................       0.19 Report
RESPONSE: The crystals were weakly diffracting and no better quality crystals 
were grown after multiple attempts. The data collection was performed using both
 Mo and Cu sources. All results were consistent with the model in this report 
(from the Cu data collection), but all yielded problems due to weak diffraction 
and disorder in the atom positions. The high weighted R factor results from the 
weak diffraction, and the inclusion of reflections that are essentially 
unobserved.
;
_vrf_PLAT084_dm_sg_1181          
;PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.44 Report
RESPONSE: The crystals were weakly diffracting and no better quality crystals 
were grown after multiple attempts. The data collection was performed using both
 Mo and Cu sources. All results were consistent with the model in this report 
(from the Cu data collection), but all yielded problems due to weak diffraction 
and disorder in the atom positions. The high weighted R factor results from the 
weak diffraction, and the inclusion of reflections that are essentially 
unobserved.
;
_vrf_PLAT112_dm_sg_1181          
;PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         b        100 %Fit  
RESPONSE: The crystals were weakly diffracting and no better quality crystals 
were grown after multiple attempts. The data collection was performed using both
 Mo and Cu sources. All results were consistent with the model in this report 
(from the Cu data collection), but all yielded problems due to weak diffraction 
and disorder in the atom positions. The high weighted R factor results from the 
weak diffraction, and the inclusion of reflections that are essentially 
unobserved.
;
_vrf_PLAT113_dm_sg_1181          
;PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space-group      P21/c Check 
RESPONSE: The crystals were weakly diffracting and no better quality crystals 
were grown after multiple attempts. The data collection was performed using both
 Mo and Cu sources. All results were consistent with the model in this report 
(from the Cu data collection), but all yielded problems due to weak diffraction 
and disorder in the atom positions. The high weighted R factor results from the 
weak diffraction, and the inclusion of reflections that are essentially 
unobserved.
;
_vrf_PLAT213_dm_sg_1181          
;PROBLEM: Atom C2              has ADP max/min Ratio .....        4.4 prolat
RESPONSE: The crystals were weakly diffracting and no better quality crystals 
were grown after multiple attempts. The data collection was performed using both
 Mo and Cu sources. All results were consistent with the model in this report 
(from the Cu data collection), but all yielded problems due to weak diffraction 
and disorder in the atom positions. The high weighted R factor results from the 
weak diffraction, and the inclusion of reflections that are essentially 
unobserved.
;
_vrf_PLAT340_dm_sg_1181          
;PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01624 Ang.  
RESPONSE: The crystals were weakly diffracting and no better quality crystals 
were grown after multiple attempts. The data collection was performed using both
 Mo and Cu sources. All results were consistent with the model in this report 
(from the Cu data collection), but all yielded problems due to weak diffraction 
and disorder in the atom positions. The high weighted R factor results from the 
weak diffraction, and the inclusion of reflections that are essentially 
unobserved.
;
